Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF84 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8189,-.6636;-2.6085,2.7398,-.3851;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6696;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.7751;1.6189,-1.2487,-1.3218;3.1543,-1.5125,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211487/Gau-26952.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211487/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF84 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9772 0.9755 1.7225 1.8218 1.8541 1.8418 0.9769 0.9882 1.7254 1.668 0.992 0.962 0.9902 1.8279 0.9622 0.9896 1.6994 1.6946 0.9623 1.8507 0.9749 1.8586 0.9622 1.7902 0.9881 0.9619 1.8826 0.9759 0.9759 0.9743 0.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 104.2496 98.7647 98.1753 116.4831 98.6716 94.657 106.139 125.344 112.3583 105.5403 102.4663 104.7172 97.7389 119.8104 111.6919 105.7289 96.9394 119.0774 97.0622 103.1845 98.1418 163.1899 108.7652 118.4322 94.5744 106.0124 111.5401 117.2048 98.7867 126.7329 95.5566 106.1618 97.3936 125.8496 103.3493 102.6043 103.1249 99.2557 102.1296 103.2096 163.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 7 13 9 7 9 1 7 13 17 1 1 7 13 9 7 9 1 7 13 17 2 3 4 5 6 11 12 20 23 24 27 2 3 4 5 6 11 12 20 23 24 27 17 13 15 15 17 25 22 19 22 22 25 17 13 15 15 17 25 22 19 22 22 25 4 6 1 17 3 3 1 5 1 4 5 4 6 1 17 3 3 1 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.1886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1225 166.33 170.842 176.8945 174.0 176.5221 173.2428 168.3337 168.6749 170.9043 177.879 191.3421 180.1247 178.0971 182.2048 182.8938 178.7883 187.0424 174.2172 172.4517 175.7644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 8 8 11 11 23 23 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 5 16 5 16 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 19 -100.7396 147.3079 -1.7224 -1.4694 -113.4219 97.5478 -25.6631 -148.6983 87.7862 -124.8674 112.0973 -11.4181 105.1112 -121.7929 9.2561 -0.0492 133.0466 -95.9043 153.7718 -107.8736 -93.7527 4.6019 19.0244 117.379 -123.8306 -19.5618 110.0552 -145.676 -24.251 80.0178 -4.5914 100.5163 115.7235 -139.1687 -101.4928 3.615 164.7941 -66.3866 63.1039 55.7199 -175.4608 -45.9703 48.6298 -57.8755 -60.8914 -167.3967 96.7086 -7.1437 -138.8146 117.333 -15.4052 -119.2576 27.902 -76.8488 127.3776 22.6269 -121.1309 134.1184 -47.121 52.1483 -52.9291 -170.7554 45.4583 -85.5513 15.3151 25.2428 126.1092 150.3381 -108.7955 -60.4612 39.1748 155.2817 57.1222 -47.766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 615.9411667811 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.35D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00257 0.00275 0.00390 0.00425 0.00545 0.00574 0.00611 0.00823 0.00966 0.01268 0.01406 0.01615 0.01726 0.02001 0.02443 0.02928 0.03022 0.03082 0.03334 0.03579 0.03640 0.04056 0.04221 0.04272 0.04512 0.04584 0.04662 0.04831 0.05005 0.05232 0.05381 0.05408 0.05555 0.05713 0.05839 0.05967 0.06007 0.06185 0.06226 0.06327 0.06417 0.06624 0.06797 0.06980 0.07190 0.07244 0.07453 0.07594 0.07754 0.08113 0.08442 0.09000 0.09743 0.10424 0.12587 0.13527 0.38861 0.40508 0.41440 0.46297 0.46994 0.47208 0.48581 0.48608 0.49248 0.49746 0.51135 0.51370 0.53047 0.54987 0.55023 0.55057 0.55105 0.60063 -2.36291574e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.85154 1.84912 3.32597 3.45040 3.48690 3.50125 1.84961 1.86739 3.33333 3.28131 1.86801 1.82317 1.86919 3.43754 1.82367 1.86940 3.30046 3.27856 1.82365 3.48031 1.84823 3.49803 1.82370 3.42594 1.86766 1.82304 3.53829 1.85096 1.84971 1.84689 1.85249 1.83237 1.76771 1.72947 2.14994 1.70449 1.59162 1.85996 2.17995 1.91707 1.92467 1.76845 1.83829 1.71925 2.14913 1.83587 1.85479 1.67117 2.12357 1.73971 1.81092 1.72366 2.88192 1.90512 2.06709 1.55943 1.85383 1.95877 2.10593 1.73913 2.25762 1.61501 1.85872 1.65490 2.20937 1.83700 1.85884 1.80945 1.75814 1.83424 1.81380 2.88805 3.04277 3.12999 2.91194 2.93878 3.03375 2.98110 3.06413 2.99594 2.99020 2.94932 3.01542 3.08894 3.33486 3.12793 3.10073 3.20371 3.20242 3.13499 3.30038 3.07851 3.04702 3.10565 -1.73577 2.55669 -0.03802 0.04981 -1.94091 1.74756 -0.43694 -2.58873 1.52847 -2.20650 1.92489 -0.24109 1.78531 -2.10631 0.17097 -0.06987 2.32170 -1.68421 2.63340 -1.91325 -1.64782 0.08872 0.26948 2.00602 -2.23009 -0.31620 1.74120 -2.62810 -0.52717 1.38672 -0.10096 1.75851 2.12244 -2.30127 -1.70513 0.15434 2.82679 -1.19958 1.16747 0.89856 -3.12781 -0.76076 0.88792 -1.01410 -1.11186 -3.01387 1.63252 -0.19588 -2.40154 2.05324 -0.20564 -2.03404 0.51547 -1.36921 2.24877 0.36408 -2.08186 2.31664 -0.96609 0.81919 -0.75527 -2.86340 0.90848 -1.51153 0.29724 0.39846 2.20723 2.63953 -1.83489 -1.09536 0.64833 2.64981 1.08358 -0.81302 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00034 0.00008 0.00007 -0.00001 -0.00003 -0.00027 -0.00029 -0.00014 0.00011 -0.00010 0.00015 -0.00018 0.00007 -0.00009 -0.00006 -0.00003 -0.00009 0.00009 -0.00010 -0.00015 -0.00001 -0.00006 -0.00019 -0.00024 -0.00041 -0.00034 -0.00021 0.00021 0.00049 -0.00004 0.00002 0.00010 0.00036 -0.00030 0.00039 -0.00005 -0.00003 0.00014 0.00067 -0.00008 -0.00002 0.00003 0.00024 -0.00001 -0.00002 -0.00079 0.00010 -0.00001 0.00026 0.00003 -0.00036 -0.00001 0.00028 -0.00001 -0.00000 -0.00044 -0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00018 -0.00054 0.00027 0.00046 0.00033 0.00023 -0.00085 -0.00019 -0.00028 -0.00036 -0.00001 -0.00002 -0.00002 0.00031 0.00002 0.00037 -0.00048 -0.00020 0.00018 0.00017 -0.00040 0.00039 -0.00007 -0.00012 -0.00005 -0.00031 0.00018 0.00032 0.00002 -0.00029 -0.00000 0.00029 -0.00013 -0.00019 0.00002 -0.00004 0.00071 -0.00053 0.00003 -0.00005 -0.00010 -0.00023 -0.00002 -0.00007 0.00004 -0.00064 0.00005 -0.00000 0.00004 -0.00025 0.00051 0.00020 -0.00055 0.00009 0.00003 -0.00028 0.00111 0.00003 0.00001 -0.00020 0.00007 -0.00021 0.00002 -0.00011 0.00049 -0.00023 -0.00036 0.00024 -0.00049 -0.00070 -0.00083 0.00016 -0.00005 -0.00019 -0.00001 0.00027 0.00026 0.00017 0.00045 0.00044 -0.00081 -0.00066 0.00005 0.00020 -0.00011 0.00004 -0.00001 -0.00004 -0.00011 -0.00014 0.00056 0.00053 0.00016 0.00019 0.00051 0.00054 -0.00009 -0.00006 -0.00019 -0.00011 -0.00015 0.00004 0.00012 0.00007 0.00009 0.00019 0.00055 0.00065 0.00034 0.00016 0.00032 0.00014 0.00000 -0.00017 -0.00013 0.00011 -0.00006 0.00019 0.00004 0.00029 -0.00060 -0.00073 0.00052 0.00017 0.00078 -0.00087 -0.00013 -0.00047 0.00027 -0.00077 -0.00003 -0.00151 -0.00120 -0.00101 0.00114 0.00147 1.85151 1.84914 3.32606 3.45076 3.48660 3.50164 1.84956 1.86736 3.33347 3.28198 1.86794 1.82315 1.86922 3.43777 1.82366 1.86938 3.29967 3.27866 1.82364 3.48057 1.84826 3.49768 1.82369 3.42622 1.86764 1.82303 3.53784 1.85095 1.84969 1.84690 1.85246 1.83233 1.76754 1.72893 2.15021 1.70495 1.59195 1.86019 2.17910 1.91688 1.92438 1.76809 1.83828 1.71923 2.14911 1.83618 1.85481 1.67154 2.12309 1.73951 1.81111 1.72383 2.88153 1.90551 2.06703 1.55930 1.85378 1.95846 2.10610 1.73946 2.25764 1.61472 1.85872 1.65520 2.20924 1.83682 1.85886 1.80941 1.75885 1.83371 1.81383 2.88799 3.04267 3.12976 2.91192 2.93870 3.03380 2.98046 3.06418 2.99593 2.99025 2.94907 3.01593 3.08914 3.33431 3.12802 3.10077 3.20343 3.20352 3.13501 3.30039 3.07831 3.04710 3.10544 -1.73575 2.55658 -0.03753 0.04958 -1.94128 1.74780 -0.43743 -2.58943 1.52764 -2.20634 1.92484 -0.24127 1.78530 -2.10604 0.17124 -0.06970 2.32214 -1.68377 2.63259 -1.91391 -1.64777 0.08892 0.26937 2.00606 -2.23010 -0.31624 1.74109 -2.62823 -0.52661 1.38725 -0.10080 1.75870 2.12295 -2.30073 -1.70522 0.15428 2.82660 -1.19969 1.16732 0.89859 -3.12770 -0.76069 0.88801 -1.01390 -1.11131 -3.01322 1.63286 -0.19572 -2.40123 2.05338 -0.20563 -2.03421 0.51534 -1.36910 2.24871 0.36427 -2.08182 2.31692 -0.96668 0.81847 -0.75475 -2.86324 0.90926 -1.51240 0.29711 0.39798 2.20749 2.63876 -1.83491 -1.09687 0.64713 2.64880 1.08472 -0.81155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.001557 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.166540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9798 0.9785 1.76 1.8259 1.8452 1.8528 0.9788 0.9882 1.7639 1.7364 0.9885 0.9648 0.9891 1.8191 0.965 0.9892 1.7465 1.7349 0.965 1.8417 0.978 1.8511 0.9651 1.8129 0.9883 0.9647 1.8724 0.9795 0.9788 0.9773 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 104.9873 101.2825 99.0915 123.1825 97.6602 91.193 106.5679 124.902 109.8399 110.2752 101.3248 105.3261 98.5059 123.136 105.1874 106.2718 95.7508 121.6714 99.6781 103.7581 98.7586 165.1221 109.1555 118.4356 89.3485 106.2165 112.2291 120.6607 99.6451 129.352 92.5333 106.4969 94.819 126.5877 105.2525 106.5039 103.6739 100.7342 105.0944 103.9232 165.4729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 7 13 9 7 9 1 7 13 17 1 1 7 13 9 7 9 1 7 13 2 3 4 5 6 11 12 20 23 24 27 2 3 4 5 6 11 12 20 23 24 17 13 15 15 17 25 22 19 22 22 25 17 13 15 15 17 25 22 19 22 22 4 6 1 17 3 3 1 5 1 4 5 4 6 1 17 3 3 1 5 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.335 166.8419 168.3795 173.8213 170.8045 175.5616 171.6544 171.3261 168.9834 172.7706 176.9833 191.0735 179.2171 177.659 183.5589 183.4849 179.6216 189.0981 176.3855 174.5816 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 8 8 11 11 23 23 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 5 16 5 16 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 -99.4526 146.4876 -2.1786 2.8537 -111.2062 100.1277 -25.0349 -148.3234 87.5751 -126.4232 110.2883 -13.8132 102.2908 -120.6825 9.796 -4.0033 133.0233 -96.4981 150.8828 -109.6209 -94.4131 5.0832 15.4402 114.9365 -127.7748 -18.1171 99.7634 -150.5789 -30.2045 79.4532 -5.7849 100.7551 121.6071 -131.853 -97.6968 8.8431 161.9633 -68.7306 66.8914 51.4835 -179.2104 -43.5885 50.874 -58.1034 -63.7047 -172.6821 93.5365 -11.2231 -137.5982 117.6422 -11.7821 -116.5416 29.5344 -78.4501 128.8449 20.8604 -119.2821 132.7335 -55.3527 46.9364 -43.2737 -164.0608 52.0519 -86.6043 17.0305 22.83 126.4648 151.2339 -105.1313 -62.7596 37.1464 151.8226 62.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263959405 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0697,-1.3416,-2.0691;-.1239,-.3857,-2.1297;-.4406,-1.6413,-1.2936;1.044,-.8156,1.9366;-.3088,-2.0052,.8877;-1.2066,1.5951,-1.5219;.6076,.9717,2.0237;1.0019,1.475,2.7424;-2.6192,1.8188,-.6636;-2.6085,2.7398,-.385;1.0573,1.2757,1.1955;-2.45,1.3038,.1642;-1.155,-2.0099,.3772;-1.5573,-2.8675,.5469;1.2064,-1.7411,1.6695;1.7591,-1.6487,.8719;-.3501,1.4165,-1.9893;-.3742,1.9394,-2.7966;2.4298,-1.1082,-.775;1.6189,-1.2487,-1.3218;3.1543,-1.5124,-1.2619;-2.0719,.3802,1.5337;-1.1836,.6989,1.7823;-1.8929,-.5007,1.1537;1.8142,1.6114,-.2885;2.1997,.7352,-.4696;1.0531,1.6523,-.903; 0.000000 0.977170 0.000000 0.975526 1.541361 0.000000 4.155906 4.252484 3.649694 0.000000 3.053869 3.429495 2.215351 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0.7994448 0.6495322 0.5845973 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.13994995e-01 8.31487936e-01 7.02991948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000820575 -0.001457646 -0.002116041 -0.000628130 0.003071205 -0.000260288 -0.001897276 -0.001149527 0.002522433 -0.000826878 0.002793128 0.001106148 0.000842323 -0.000191097 0.000639595 -0.000232110 -0.000064318 -0.000355462 -0.001841401 -0.001884401 0.000490318 0.000759490 0.001622676 0.002337564 -0.001674370 -0.000606933 -0.001534495 -0.000866537 0.003408797 0.000602080 0.000687734 0.000719207 -0.000346841 -0.000083230 -0.000819705 0.001282857 -0.000913977 0.001700896 -0.001630501 -0.001556148 -0.002443008 0.000263906 -0.000125223 -0.002130026 0.001765857 0.002063686 0.000320716 -0.002602739 0.001746422 -0.001466727 0.000546374 -0.000007041 0.001435546 -0.002613660 0.000370020 0.001171290 0.002667797 -0.000682725 -0.000272148 -0.000943403 0.002404643 -0.001096116 -0.001260593 -0.002695166 0.000629801 0.001107257 0.003089287 0.000746331 0.001048341 0.000606170 -0.003120815 -0.001101732 0.001115608 0.001892505 0.000656491 0.001476095 -0.002921295 -0.000348611 -0.001951837 0.000111663 -0.001922652 0.003408797 0.001566411 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330596598550 -688.330599058457 -0.000002459907 -688.330599025720 0.000000032736 -688.330599104489 -0.000000078769 -688.330599105157 -0.000000000667 -688.330599105219 -0.000000000063 -688.330599105209 0.000000000010 -688.330599105 7 6.859656285870e+02 -2.850176023015e+03 8.645692074572e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7963.600S Sat Oct 1 10:05:04 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.742608 0.382530 0.379456 0.375198 0.405682 0.455586 -0.777668 0.341182 -0.768407 0.317459 0.410645 0.434745 -0.758927 0.338407 -0.721325 0.371043 -0.795129 0.339292 -0.781702 0.408979 0.349506 -0.706738 0.367514 0.348543 -0.721424 0.363735 0.384425 0.00000 -19.12840 -19.12808 -19.12767 -19.12725 -19.12221 -19.11567 -19.11510 -19.11382 -19.11381 -1.02802 -1.02024 -1.01723 -1.01713 -1.00854 -1.00175 -0.99911 -0.99436 -0.99040 -0.54200 -0.53943 -0.53891 -0.53827 -0.52850 -0.52513 -0.52338 -0.52215 -0.51947 -0.44473 -0.43104 -0.41516 -0.41294 -0.40286 -0.38832 -0.38666 -0.38400 -0.36403 -0.32913 -0.32786 -0.32704 -0.32630 -0.32232 -0.31906 -0.31786 -0.31580 -0.31501 0.00496 0.04092 0.04806 0.05065 0.07321 0.09072 0.09489 0.10134 0.10420 0.11656 0.12293 0.13444 0.13957 0.14088 0.14920 0.15327 0.15720 0.17060 0.17507 0.18759 0.19514 0.19754 0.20098 0.20593 0.21622 0.21846 0.22461 0.23612 0.23859 0.24766 0.24896 0.25420 0.25728 0.25921 0.26829 0.27018 0.28124 0.28309 0.28479 0.29129 0.29278 0.29549 0.30353 0.30598 0.32745 0.33883 0.37052 0.42194 0.44855 0.45744 0.46745 0.47223 0.49179 0.49568 0.50800 0.52855 0.53693 0.55143 0.55554 0.56517 0.57785 0.58324 0.59138 0.59769 0.60221 0.61919 0.63140 0.64505 0.64983 0.66683 0.67178 0.68547 0.93324 0.94086 0.95967 0.97139 0.97882 0.98289 0.99141 0.99743 1.00683 1.02351 1.03655 1.04339 1.04756 1.05496 1.06007 1.06549 1.07127 1.08024 1.08325 1.08638 1.10906 1.11166 1.11712 1.12339 1.13957 1.14690 1.17022 1.21381 1.22449 1.25075 1.27176 1.28085 1.28665 1.29900 1.31489 1.32018 1.32695 1.33972 1.34378 1.36672 1.37720 1.39394 1.40277 1.41504 1.42844 1.43919 1.44994 1.48246 1.48679 1.49964 1.50508 1.53146 1.54960 1.56989 1.58375 1.59525 1.60532 1.61908 1.62570 1.64589 1.65807 1.68473 1.70628 1.72822 1.74657 1.76883 1.79044 1.79194 1.81570 1.82356 1.83140 1.86001 2.02317 2.04060 2.04752 2.05276 2.05964 2.19054 2.22205 2.23518 2.27259 2.31002 2.32731 2.33407 2.34771 2.36146 2.39992 2.40782 2.44063 2.45610 2.52874 2.55266 2.56536 2.57875 2.60188 2.67244 2.68371 2.69621 2.70611 2.72809 2.73911 2.76862 2.78136 2.80592 2.80792 2.83215 2.84497 2.86818 3.06852 3.07274 3.08067 3.08672 3.09576 3.10129 3.11323 3.11673 3.12377 3.12852 3.14580 3.15102 3.15463 3.16385 3.16930 3.17293 3.18243 3.20621 3.29431 3.30359 3.31448 3.32249 3.32618 3.34833 3.36278 3.36795 3.39699 3.67863 3.68350 3.70931 3.71405 3.72221 3.73342 3.73811 3.74883 3.76000 3.90600 3.91114 3.91857 3.92722 3.92893 3.94618 3.94885 3.95800 3.96396 5.00220 5.01574 5.02031 5.02232 5.02894 5.03426 5.04094 5.05767 5.07352 5.36646 5.39532 5.42706 5.42991 5.44743 5.46394 5.47619 5.49114 5.51495 5.65520 5.65989 5.66721 5.67537 5.67842 5.68984 5.72164 5.73172 5.77286 49.87709 49.91455 49.91716 49.92419 49.92852 49.93137 49.93722 49.94646 49.97457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.760862 0.391599 0.386953 0.371034 0.397298 0.435393 -0.769478 0.349980 -0.757400 0.319256 0.401631 0.424190 -0.754910 0.345218 -0.725367 0.373650 -0.779572 0.343897 -0.774192 0.400786 0.356782 -0.731138 0.375878 0.358986 -0.730109 0.364264 0.386233 0.00000 9.97598940e-03 8.31018135e-01 6.83477924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0254 2.1122 1.7372 2.7350 -58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366 0.7672 -1.1589 0.3917 -2.2991 -10.0908 0.3366 0.3582 44.4796 10.6920 -3.6246 59.4859 23.0289 1.6719 -59.3381 -5.9874 4.3382 -1086.2767 -821.6640 -592.5164 86.0396 -137.4240 -66.2171 6.9184 -19.5714 -2.7994 -319.0092 -309.6469 -237.4839 0.6592 -14.8311 -29.4347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.3305991 1.082E-9 1.739E-5 -6.4317568,7.767441,-1.3356842,-2.1812336,-1.767158,0.4709187 C01 [X(H18O9)] 0.6649245 0.7369639 -0.4154423 -0.000009520 0.000023207 -0.000004509 0.000007652 -0.000009258 0.000001044 0.000010906 -0.000013409 0.000015485 0.000005607 -0.000022170 0.000004120 -0.000010444 -0.000010974 -0.000015438 0.000029005 0.000006884 -0.000007215 0.000040246 0.000004760 -0.000011855 -0.000034818 -0.000012570 0.000000804 -0.000008669 0.000003399 0.000009379 -0.000001057 -0.000013514 0.000006972 -0.000011383 0.000011227 -0.000035568 0.000004005 0.000003770 0.000006198 0.000040146 0.000014218 -0.000023797 -0.000001315 0.000012736 0.000004241 -0.000017199 0.000025096 -0.000009984 0.000030697 0.000008552 0.000003046 -0.000018950 -0.000001086 -0.000011564 -0.000013792 0.000001089 0.000013096 -0.000034915 0.000009698 -0.000035684 0.000015983 -0.000001466 0.000010357 -0.000007196 0.000011811 0.000004835 0.000001072 -0.000028266 -0.000001899 0.000005050 0.000011062 0.000001364 -0.000014833 0.000003706 0.000018074 0.000004187 -0.000009054 -0.000029473 0.000010138 -0.000020078 0.000049703 -0.000020602 -0.000009371 0.000038268 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6035,-.9359; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF84 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6036,-.9359; Optimization 9Agua-solo CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF84/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 11 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 25 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9798 0.9785 1.76 1.8259 1.8452 1.8528 0.9788 0.9882 1.7639 1.7364 0.9885 0.9648 0.9891 1.8191 0.965 0.9892 1.7465 1.7349 0.965 1.8417 0.978 1.8511 0.9651 1.8129 0.9883 0.9647 1.8724 0.9795 0.9788 0.9773 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 3 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 11 11 26 19 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 26 3 20 20 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 26 27 27 25 104.9873 101.2825 99.0915 123.1825 97.6602 91.193 106.5679 124.902 109.8399 110.2752 101.3248 105.3261 98.5059 123.136 105.1874 106.2718 95.7508 121.6714 99.6781 103.7581 98.7586 165.1221 109.1555 118.4356 89.3485 106.2165 112.2291 120.6607 99.6451 129.352 92.5333 106.4969 94.819 126.5877 105.2525 106.5039 103.6739 100.7342 105.0944 103.9232 165.4729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 7 13 9 7 9 1 7 13 17 1 1 7 13 9 7 9 1 7 13 17 2 3 4 5 6 11 12 20 23 24 27 2 3 4 5 6 11 12 20 23 24 27 17 13 15 15 17 25 22 19 22 22 25 17 13 15 15 17 25 22 19 22 22 25 4 6 1 17 3 3 1 5 1 4 5 4 6 1 17 3 3 1 5 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.335 166.8419 168.3795 173.8213 170.8045 175.5616 171.6544 171.3261 168.9834 172.7706 176.9833 191.0735 179.2171 177.659 183.5589 183.4849 179.6216 189.0981 176.3855 174.5816 177.9404 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2 2 2 20 20 20 3 3 3 20 20 20 2 2 2 3 3 3 8 8 11 11 23 23 4 4 8 8 11 11 4 4 8 8 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 25 25 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 26 26 5 14 24 5 14 24 6 18 27 6 18 27 16 21 26 16 21 26 5 16 5 16 5 16 12 24 12 24 12 24 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 19 19 20 21 26 11 26 11 26 11 26 25 25 25 19 19 -99.4526 146.4876 -2.1786 2.8537 -111.2062 100.1277 -25.0349 -148.3234 87.5751 -126.4232 110.2883 -13.8132 102.2908 -120.6825 9.796 -4.0033 133.0233 -96.4981 150.8828 -109.6209 -94.4131 5.0832 15.4402 114.9365 -127.7748 -18.1171 99.7634 -150.5789 -30.2045 79.4532 -5.7849 100.7551 121.6071 -131.853 -97.6968 8.8431 161.9633 -68.7306 66.8914 51.4835 -179.2104 -43.5885 50.874 -58.1034 -63.7047 -172.6821 93.5365 -11.2231 -137.5982 117.6422 -11.7821 -116.5416 29.5344 -78.4501 128.8449 20.8604 -119.2821 132.7335 -55.3527 46.9364 -43.2737 -164.0608 52.0519 -86.6043 17.0305 22.83 126.4648 151.2339 -105.1313 -62.7596 37.1464 151.8226 62.0844 -46.5826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00030 0.00061 0.00101 0.00122 0.00139 0.00169 0.00173 0.00219 0.00271 0.00287 0.00342 0.00375 0.00381 0.00478 0.00507 0.00516 0.00570 0.00607 0.00665 0.00737 0.00783 0.00831 0.00838 0.00878 0.00895 0.00939 0.00964 0.01030 0.01045 0.01101 0.01153 0.01171 0.01245 0.01268 0.01313 0.01368 0.01389 0.01483 0.01532 0.01573 0.01636 0.01703 0.01731 0.01779 0.01867 0.01983 0.02064 0.03723 0.03979 0.04206 0.04402 0.04504 0.04657 0.05410 0.05468 0.05556 0.32772 0.34340 0.35775 0.41127 0.42312 0.42387 0.43419 0.43589 0.44656 0.45010 0.46216 0.47010 0.47538 0.52678 0.52707 0.52725 0.52783 0.52862 Angle between quadratic step and forces= 71.90 degrees. 1 2 3 0.00241942 0.00000628 0.00000000 0.00001068 0.00000272 0.00000272 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 1.85154 1.84912 3.32597 3.45040 3.48690 3.50125 1.84961 1.86739 3.33333 3.28131 1.86801 1.82317 1.86919 3.43754 1.82367 1.86940 3.30046 3.27856 1.82365 3.48031 1.84823 3.49803 1.82370 3.42594 1.86766 1.82304 3.53829 1.85096 1.84971 1.84689 1.85249 1.83237 1.76771 1.72947 2.14994 1.70449 1.59162 1.85996 2.17995 1.91707 1.92467 1.76845 1.83829 1.71925 2.14913 1.83587 1.85479 1.67117 2.12357 1.73971 1.81092 1.72366 2.88192 1.90512 2.06709 1.55943 1.85383 1.95877 2.10593 1.73913 2.25762 1.61501 1.85872 1.65490 2.20937 1.83700 1.85884 1.80945 1.75814 1.83424 1.81380 2.88805 3.04277 3.12999 2.91194 2.93878 3.03375 2.98110 3.06413 2.99594 2.99020 2.94932 3.01542 3.08894 3.33486 3.12793 3.10073 3.20371 3.20242 3.13499 3.30038 3.07851 3.04702 3.10565 -1.73577 2.55669 -0.03802 0.04981 -1.94091 1.74756 -0.43694 -2.58873 1.52847 -2.20650 1.92489 -0.24109 1.78531 -2.10631 0.17097 -0.06987 2.32170 -1.68421 2.63340 -1.91325 -1.64782 0.08872 0.26948 2.00602 -2.23009 -0.31620 1.74120 -2.62810 -0.52717 1.38672 -0.10096 1.75851 2.12244 -2.30127 -1.70513 0.15434 2.82679 -1.19958 1.16747 0.89856 -3.12781 -0.76076 0.88792 -1.01410 -1.11186 -3.01387 1.63252 -0.19588 -2.40154 2.05324 -0.20564 -2.03404 0.51547 -1.36921 2.24877 0.36408 -2.08186 2.31664 -0.96609 0.81919 -0.75527 -2.86340 0.90848 -1.51153 0.29724 0.39846 2.20723 2.63953 -1.83489 -1.09536 0.64833 2.64981 1.08358 -0.81302 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00014 0.00007 -0.00251 0.00055 -0.00011 -0.00003 0.00001 0.00061 -0.00009 -0.00005 0.00013 -0.00140 -0.00002 0.00000 -0.00178 0.00008 -0.00001 0.00039 0.00002 -0.00079 -0.00002 0.00008 -0.00007 -0.00003 -0.00247 0.00012 -0.00002 0.00010 -0.00001 -0.00022 -0.00022 -0.00180 0.00349 -0.00046 0.00040 0.00036 -0.00393 0.00092 -0.00035 0.00077 -0.00012 0.00117 -0.00024 0.00393 -0.00008 -0.00017 -0.00397 0.00016 0.00027 -0.00036 -0.00047 0.00236 0.00123 -0.00035 -0.00014 -0.00246 -0.00043 0.00264 0.00134 -0.00312 0.00023 0.00141 -0.00123 -0.00293 -0.00031 -0.00017 -0.00008 -0.00121 0.00014 0.00113 -0.00062 -0.00188 -0.00138 0.00027 0.00039 -0.00052 0.00034 -0.00068 0.00023 -0.00053 0.00176 0.00065 -0.00057 0.00042 -0.00012 -0.00030 0.00139 -0.00032 0.00041 0.00007 -0.00057 0.00023 0.00052 -0.00064 0.00114 -0.00018 -0.00133 0.00044 0.00071 -0.00216 -0.00187 0.00281 -0.00006 0.00023 -0.00202 0.00170 0.00106 -0.00134 0.00238 0.00174 -0.00051 -0.00100 0.00114 0.00065 0.00206 0.00157 -0.00115 -0.00221 -0.00398 -0.00503 -0.00146 -0.00252 0.00104 0.00080 0.00462 0.00438 0.00095 0.00071 -0.00206 0.00106 -0.00196 -0.00222 0.00091 -0.00211 0.00271 0.00409 0.00291 0.00429 0.00222 0.00196 0.00279 0.00253 -0.00180 -0.00206 -0.00272 0.00079 -0.00127 0.00223 -0.00282 0.00068 -0.01088 -0.01076 0.00984 0.00579 0.01089 -0.00308 -0.00304 -0.00063 -0.00060 -0.00444 -0.00440 -0.01479 -0.01234 -0.01135 0.01313 0.01441 -0.00006 0.00011 0.00014 0.00007 -0.00251 0.00055 -0.00012 -0.00003 0.00000 0.00061 -0.00009 -0.00005 0.00013 -0.00140 -0.00002 0.00000 -0.00178 0.00008 -0.00001 0.00039 0.00002 -0.00079 -0.00002 0.00008 -0.00007 -0.00003 -0.00247 0.00012 -0.00002 0.00010 -0.00001 -0.00022 -0.00022 -0.00180 0.00349 -0.00046 0.00040 0.00036 -0.00393 0.00092 -0.00035 0.00076 -0.00012 0.00117 -0.00024 0.00393 -0.00008 -0.00017 -0.00397 0.00016 0.00026 -0.00036 -0.00048 0.00236 0.00123 -0.00035 -0.00014 -0.00246 -0.00043 0.00264 0.00133 -0.00312 0.00023 0.00141 -0.00123 -0.00293 -0.00031 -0.00017 -0.00008 -0.00121 0.00014 0.00111 -0.00063 -0.00188 -0.00138 0.00027 0.00039 -0.00052 0.00033 -0.00068 0.00023 -0.00053 0.00176 0.00065 -0.00057 0.00042 -0.00012 -0.00030 0.00139 -0.00032 0.00041 0.00007 -0.00057 0.00023 0.00051 -0.00064 0.00114 -0.00018 -0.00133 0.00045 0.00071 -0.00216 -0.00187 0.00282 -0.00006 0.00023 -0.00203 0.00170 0.00105 -0.00135 0.00238 0.00173 -0.00051 -0.00100 0.00114 0.00065 0.00206 0.00157 -0.00115 -0.00221 -0.00397 -0.00503 -0.00146 -0.00252 0.00104 0.00080 0.00463 0.00438 0.00096 0.00072 -0.00206 0.00106 -0.00195 -0.00222 0.00091 -0.00211 0.00271 0.00409 0.00291 0.00429 0.00222 0.00196 0.00279 0.00254 -0.00180 -0.00205 -0.00272 0.00078 -0.00127 0.00223 -0.00282 0.00068 -0.01088 -0.01076 0.00985 0.00579 0.01088 -0.00308 -0.00304 -0.00063 -0.00060 -0.00444 -0.00440 -0.01478 -0.01234 -0.01136 0.01313 0.01441 1.85149 1.84923 3.32611 3.45047 3.48439 3.50180 1.84950 1.86736 3.33334 3.28192 1.86793 1.82312 1.86932 3.43614 1.82366 1.86940 3.29868 3.27864 1.82364 3.48070 1.84825 3.49725 1.82368 3.42602 1.86759 1.82300 3.53582 1.85108 1.84969 1.84700 1.85248 1.83215 1.76749 1.72767 2.15344 1.70404 1.59201 1.86032 2.17603 1.91799 1.92431 1.76922 1.83817 1.72042 2.14889 1.83980 1.85471 1.67099 2.11960 1.73987 1.81118 1.72330 2.88144 1.90748 2.06833 1.55907 1.85369 1.95630 2.10549 1.74178 2.25895 1.61189 1.85895 1.65631 2.20814 1.83407 1.85853 1.80928 1.75806 1.83303 1.81394 2.88916 3.04214 3.12811 2.91056 2.93904 3.03415 2.98058 3.06446 2.99526 2.99044 2.94878 3.01718 3.08959 3.33429 3.12835 3.10061 3.20341 3.20381 3.13467 3.30080 3.07858 3.04645 3.10588 -1.73526 2.55605 -0.03688 0.04963 -1.94224 1.74800 -0.43623 -2.59090 1.52660 -2.20368 1.92484 -0.24085 1.78329 -2.10461 0.17203 -0.07122 2.32407 -1.68248 2.63289 -1.91425 -1.64668 0.08937 0.27154 2.00759 -2.23124 -0.31841 1.73723 -2.63313 -0.52863 1.38420 -0.09992 1.75931 2.12707 -2.29689 -1.70417 0.15506 2.82473 -1.19851 1.16552 0.89634 -3.12690 -0.76287 0.89063 -1.01000 -1.10895 -3.00958 1.63474 -0.19392 -2.39875 2.05578 -0.20743 -2.03609 0.51275 -1.36843 2.24749 0.36631 -2.08468 2.31732 -0.97697 0.80843 -0.74542 -2.85762 0.91936 -1.51461 0.29420 0.39782 2.20663 2.63509 -1.83929 -1.11015 0.63599 2.63844 1.09671 -0.79861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.010993 0.002423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.840862e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3266236229 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259599832 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978514 1.553499 0.000000 4.155952 4.256958 3.657281 0.000000 3.060543 3.469314 2.218248 2.156366 0.000000 3.270033 2.344239 3.399269 4.899649 4.611152 0.000000 4.752646 4.453833 4.381662 1.852781 3.433365 4.171368 0.000000 5.687298 5.357059 5.343253 2.514010 4.304651 4.890971 0.964778 0.000000 4.412072 3.662006 4.188022 5.291031 4.883027 1.736392 4.376433 5.003483 0.000000 5.236545 4.430990 5.050943 5.712285 5.596767 2.260028 4.515403 4.981849 0.965045 0.000000 4.313905 3.919693 4.141220 2.213540 3.670705 3.675400 0.989134 1.566339 4.240646 4.388510 0.000000 4.250765 3.636617 3.843086 4.507269 4.127214 2.160620 3.662117 4.318876 0.989244 1.553891 3.702914 0.000000 2.812588 3.198683 1.845189 3.012202 0.988182 4.272041 3.959578 4.869796 4.402881 5.208075 4.154606 3.706072 0.000000 3.464011 3.979289 2.506537 3.673987 1.562752 5.128867 4.776067 5.644269 5.130983 5.956059 5.054168 4.431722 0.965031 0.000000 3.927252 4.251598 3.399223 0.978774 1.763925 5.323704 2.814634 3.485957 5.808991 6.344696 3.053072 5.043825 2.738599 3.251113 0.000000 3.415249 3.774888 3.108064 1.539445 2.143219 5.109287 3.106190 3.812723 5.879533 6.440182 3.027391 5.236739 3.014371 3.611289 0.978041 0.000000 2.801698 1.825873 3.186139 4.828492 4.623144 0.988510 4.279294 5.017694 2.720140 3.205185 3.609387 3.033950 4.393811 5.275820 5.168200 4.779117 0.000000 3.388616 2.437878 3.919930 5.761642 5.537612 1.562472 5.162613 5.844530 3.190274 3.564667 4.439184 3.721915 5.264530 6.110427 6.084167 5.633242 0.965058 0.000000 2.734085 3.042741 3.003799 3.100802 3.368808 4.731366 4.029408 4.743893 5.978228 6.553825 3.480612 5.609449 3.908828 4.596292 2.807586 1.851080 4.078741 4.726279 0.000000 1.760026 2.175422 2.144631 3.377699 3.073858 4.141328 4.229644 5.059044 5.407472 6.076095 3.694290 5.104529 3.381901 4.075557 3.070683 2.239711 3.496596 4.134155 0.988321 0.000000 3.251949 3.653289 3.657241 3.948162 4.151152 5.489954 4.938315 5.598460 6.832997 7.418316 4.362858 6.517242 4.674993 5.269498 3.548877 2.573286 4.746935 5.274225 0.964710 1.564905 0.000000 4.382551 4.080238 3.696004 3.308197 3.012805 3.444185 2.790002 3.469462 2.722281 3.149534 3.240727 1.734940 2.806022 3.454597 3.843267 4.310782 4.052253 4.928444 5.230354 4.888191 6.181449 0.000000 4.410896 4.083932 3.818294 2.623383 2.969913 3.502798 1.819066 2.499625 3.120310 3.408561 2.347067 2.205337 3.066994 3.823897 3.335729 3.785984 3.962588 4.875042 4.746447 4.569991 5.710564 0.979485 0.000000 3.731424 3.617857 2.928674 3.036187 2.175566 3.554726 3.079840 3.896090 3.124554 3.760999 3.457374 2.221028 1.841701 2.487866 3.337618 3.786125 4.022805 4.927344 4.736508 4.315440 5.653390 0.978824 1.539731 0.000000 3.764777 3.248627 4.005209 3.353210 4.374805 3.290592 2.726422 3.218627 4.500536 4.707535 1.746528 4.296252 4.747756 5.689538 3.872809 3.387703 2.787749 3.408399 2.829110 3.010609 3.537039 4.388439 3.697196 4.440832 0.000000 3.297379 3.012858 3.581642 3.061635 3.960337 3.730308 3.018589 3.611256 5.013157 5.366410 2.154389 4.741463 4.418585 5.309808 3.357597 2.690481 3.111871 3.757168 1.872380 2.189406 2.567056 4.644350 3.992614 4.495426 0.977334 0.000000 3.260381 2.558368 3.569785 3.767467 4.340778 2.370612 3.113368 3.731800 3.745988 4.018168 2.214280 3.689217 4.509123 5.464489 4.237389 3.775007 1.812928 2.449990 3.109130 2.971271 3.832382 4.106390 3.594216 4.147645 0.980294 1.541825 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5423,1.4051,-1.861;-.2007,1.6566,-1.2738;.4464,.4401,-1.9913;1.5898,-1.578,.8364;1.1594,-1.535,-1.2761;-2.2007,1.388,-.0809;.1746,-1.3323,2.0067;.1744,-1.6651,2.9123;-3.3267,.0726,-.2113;-3.8849,.0311,.5748;.2243,-.3464,2.0685;-2.7224,-.7077,-.1445;.4421,-1.4045,-1.9432;.6759,-1.9525,-2.7023;2.247,-1.5313,.1126;2.5074,-.5887,.0953;-1.4726,2.0542,-.0256;-1.8965,2.9204,-.0614;2.528,1.2605,.0129;1.8897,1.4003,-.7285;3.2687,1.8574,-.1471;-1.5635,-1.9967,-.0721;-1.0207,-1.8109,.7217;-.9426,-1.8545,-.8154;.4254,1.3805,1.9019;1.2392,1.4178,1.3619;-.2813,1.6613,1.2833; 0.7994448 0.6495322 0.5845973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330599105219 -688.330599105 1 6.859656263898e+02 -2.850176023132e+03 8.645692097708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.88D+01 1.25D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.21D+00 1.37D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.08D-02 9.77D-03. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.31D-05 4.52D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.32D-08 1.84D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.79D-11 7.37D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.23D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.146 0.210 99.736 0.077 0.202 97.580 93.478 0.250 92.273 -0.677 0.035 91.045 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4471.700S Sat Oct 1 10:14:24 2022 -19.12840 -19.12808 -19.12767 -19.12725 -19.12221 -19.11567 -19.11510 -19.11382 -19.11381 -1.02802 -1.02024 -1.01723 -1.01713 -1.00854 -1.00175 -0.99911 -0.99436 -0.99040 -0.54200 -0.53943 -0.53891 -0.53827 -0.52850 -0.52513 -0.52338 -0.52215 -0.51947 -0.44473 -0.43104 -0.41516 -0.41294 -0.40286 -0.38832 -0.38666 -0.38400 -0.36403 -0.32913 -0.32786 -0.32704 -0.32630 -0.32232 -0.31906 -0.31786 -0.31580 -0.31501 0.00496 0.04092 0.04806 0.05065 0.07321 0.09072 0.09489 0.10134 0.10420 0.11656 0.12293 0.13444 0.13957 0.14088 0.14920 0.15327 0.15720 0.17060 0.17507 0.18759 0.19514 0.19754 0.20098 0.20593 0.21622 0.21846 0.22461 0.23612 0.23859 0.24766 0.24896 0.25420 0.25728 0.25921 0.26829 0.27018 0.28124 0.28309 0.28479 0.29129 0.29278 0.29549 0.30353 0.30598 0.32745 0.33883 0.37052 0.42194 0.44855 0.45744 0.46745 0.47223 0.49179 0.49568 0.50800 0.52855 0.53693 0.55143 0.55554 0.56517 0.57785 0.58324 0.59138 0.59769 0.60221 0.61919 0.63140 0.64505 0.64983 0.66683 0.67178 0.68547 0.93324 0.94086 0.95967 0.97139 0.97882 0.98289 0.99141 0.99743 1.00683 1.02351 1.03655 1.04339 1.04756 1.05496 1.06007 1.06549 1.07127 1.08024 1.08325 1.08638 1.10906 1.11166 1.11712 1.12339 1.13957 1.14690 1.17022 1.21381 1.22449 1.25075 1.27176 1.28085 1.28665 1.29900 1.31489 1.32018 1.32695 1.33972 1.34378 1.36672 1.37720 1.39394 1.40277 1.41504 1.42844 1.43919 1.44994 1.48246 1.48679 1.49964 1.50508 1.53146 1.54960 1.56989 1.58375 1.59525 1.60532 1.61908 1.62570 1.64589 1.65807 1.68473 1.70628 1.72822 1.74657 1.76883 1.79044 1.79194 1.81570 1.82356 1.83140 1.86001 2.02317 2.04060 2.04752 2.05276 2.05964 2.19054 2.22205 2.23518 2.27259 2.31002 2.32731 2.33407 2.34771 2.36146 2.39992 2.40782 2.44063 2.45610 2.52874 2.55266 2.56536 2.57875 2.60188 2.67244 2.68371 2.69621 2.70611 2.72809 2.73911 2.76862 2.78136 2.80592 2.80792 2.83215 2.84497 2.86818 3.06852 3.07274 3.08067 3.08672 3.09576 3.10129 3.11323 3.11673 3.12377 3.12852 3.14580 3.15102 3.15463 3.16385 3.16930 3.17293 3.18243 3.20621 3.29431 3.30359 3.31448 3.32249 3.32618 3.34833 3.36278 3.36795 3.39699 3.67863 3.68350 3.70931 3.71405 3.72221 3.73342 3.73811 3.74883 3.76000 3.90600 3.91114 3.91857 3.92722 3.92893 3.94618 3.94885 3.95800 3.96396 5.00220 5.01574 5.02031 5.02232 5.02894 5.03426 5.04094 5.05767 5.07352 5.36646 5.39532 5.42706 5.42991 5.44743 5.46394 5.47619 5.49114 5.51495 5.65520 5.65989 5.66721 5.67537 5.67842 5.68984 5.72164 5.73172 5.77286 49.87709 49.91455 49.91716 49.92419 49.92852 49.93137 49.93722 49.94646 49.97457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.760861 0.391599 0.386953 0.371034 0.397298 0.435393 -0.769478 0.349980 -0.757400 0.319256 0.401631 0.424190 -0.754910 0.345218 -0.725367 0.373649 -0.779572 0.343897 -0.774192 0.400786 0.356782 -0.731138 0.375878 0.358986 -0.730109 0.364264 0.386233 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.017691 -0.017867 -0.013955 -0.012393 0.019317 -0.000283 -0.016625 0.003727 0.020388 -0.00000 9.97625066e-03 8.31017928e-01 6.83477875e-01 1.01145655e+02 2.10352343e-01 9.97361496e+01 7.74652592e-02 2.02411924e-01 9.75795502e+01 -8.7756 -0.0009 0.0002 0.0010 11.3991 15.3598 40.7589 53.4067 54.6986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.3402 53.3440 54.5162 62.3974 68.8250 72.4562 81.2659 105.6095 169.6577 172.4547 177.4821 180.8426 190.9010 195.1658 200.0657 202.6834 229.7571 236.0436 239.1353 247.5130 256.4415 262.6414 266.3732 274.2760 279.6267 290.3458 424.8160 433.8363 440.7168 461.4777 492.7387 524.8934 543.8021 562.2509 586.9642 608.4714 628.2166 653.5676 665.1865 671.6408 691.3944 711.8733 729.2944 789.3875 815.9587 836.4536 870.7395 893.7733 1600.6494 1605.6708 1609.1766 1614.1771 1636.4459 1643.3970 1650.8927 1658.7352 1665.1163 3266.4113 3294.9008 3307.2997 3321.0944 3336.6112 3485.8862 3504.9464 3511.9333 3527.1434 3534.6753 3550.7890 3553.8358 3571.3652 3828.8817 3831.2461 3831.3955 3833.9100 3836.5275 5.2725 6.8978 6.3766 6.8737 6.7149 6.6903 6.6379 7.4406 2.9242 3.6140 3.3163 4.8978 3.1881 5.1777 5.0905 4.8081 5.5995 5.2732 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143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6035,-.9359; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6036,-.9359; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3266236229 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259599832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978514 1.553499 0.000000 4.155952 4.256958 3.657281 0.000000 3.060543 3.469314 2.218248 2.156366 0.000000 3.270033 2.344239 3.399269 4.899649 4.611152 0.000000 4.752646 4.453833 4.381662 1.852781 3.433365 4.171368 0.000000 5.687298 5.357059 5.343253 2.514010 4.304651 4.890971 0.964778 0.000000 4.412072 3.662006 4.188022 5.291031 4.883027 1.736392 4.376433 5.003483 0.000000 5.236545 4.430990 5.050943 5.712285 5.596767 2.260028 4.515403 4.981849 0.965045 0.000000 4.313905 3.919693 4.141220 2.213540 3.670705 3.675400 0.989134 1.566339 4.240646 4.388510 0.000000 4.250765 3.636617 3.843086 4.507269 4.127214 2.160620 3.662117 4.318876 0.989244 1.553891 3.702914 0.000000 2.812588 3.198683 1.845189 3.012202 0.988182 4.272041 3.959578 4.869796 4.402881 5.208075 4.154606 3.706072 0.000000 3.464011 3.979289 2.506537 3.673987 1.562752 5.128867 4.776067 5.644269 5.130983 5.956059 5.054168 4.431722 0.965031 0.000000 3.927252 4.251598 3.399223 0.978774 1.763925 5.323704 2.814634 3.485957 5.808991 6.344696 3.053072 5.043825 2.738599 3.251113 0.000000 3.415249 3.774888 3.108064 1.539445 2.143219 5.109287 3.106190 3.812723 5.879533 6.440182 3.027391 5.236739 3.014371 3.611289 0.978041 0.000000 2.801698 1.825873 3.186139 4.828492 4.623144 0.988510 4.279294 5.017694 2.720140 3.205185 3.609387 3.033950 4.393811 5.275820 5.168200 4.779117 0.000000 3.388616 2.437878 3.919930 5.761642 5.537612 1.562472 5.162613 5.844530 3.190274 3.564667 4.439184 3.721915 5.264530 6.110427 6.084167 5.633242 0.965058 0.000000 2.734085 3.042741 3.003799 3.100802 3.368808 4.731366 4.029408 4.743893 5.978228 6.553825 3.480612 5.609449 3.908828 4.596292 2.807586 1.851080 4.078741 4.726279 0.000000 1.760026 2.175422 2.144631 3.377699 3.073858 4.141328 4.229644 5.059044 5.407472 6.076095 3.694290 5.104529 3.381901 4.075557 3.070683 2.239711 3.496596 4.134155 0.988321 0.000000 3.251949 3.653289 3.657241 3.948162 4.151152 5.489954 4.938315 5.598460 6.832997 7.418316 4.362858 6.517242 4.674993 5.269498 3.548877 2.573286 4.746935 5.274225 0.964710 1.564905 0.000000 4.382551 4.080238 3.696004 3.308197 3.012805 3.444185 2.790002 3.469462 2.722281 3.149534 3.240727 1.734940 2.806022 3.454597 3.843267 4.310782 4.052253 4.928444 5.230354 4.888191 6.181449 0.000000 4.410896 4.083932 3.818294 2.623383 2.969913 3.502798 1.819066 2.499625 3.120310 3.408561 2.347067 2.205337 3.066994 3.823897 3.335729 3.785984 3.962588 4.875042 4.746447 4.569991 5.710564 0.979485 0.000000 3.731424 3.617857 2.928674 3.036187 2.175566 3.554726 3.079840 3.896090 3.124554 3.760999 3.457374 2.221028 1.841701 2.487866 3.337618 3.786125 4.022805 4.927344 4.736508 4.315440 5.653390 0.978824 1.539731 0.000000 3.764777 3.248627 4.005209 3.353210 4.374805 3.290592 2.726422 3.218627 4.500536 4.707535 1.746528 4.296252 4.747756 5.689538 3.872809 3.387703 2.787749 3.408399 2.829110 3.010609 3.537039 4.388439 3.697196 4.440832 0.000000 3.297379 3.012858 3.581642 3.061635 3.960337 3.730308 3.018589 3.611256 5.013157 5.366410 2.154389 4.741463 4.418585 5.309808 3.357597 2.690481 3.111871 3.757168 1.872380 2.189406 2.567056 4.644350 3.992614 4.495426 0.977334 0.000000 3.260381 2.558368 3.569785 3.767467 4.340778 2.370612 3.113368 3.731800 3.745988 4.018168 2.214280 3.689217 4.509123 5.464489 4.237389 3.775007 1.812928 2.449990 3.109130 2.971271 3.832382 4.106390 3.594216 4.147645 0.980294 1.541825 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5423,1.4051,-1.861;-.2007,1.6566,-1.2738;.4464,.4401,-1.9913;1.5898,-1.578,.8364;1.1594,-1.535,-1.2761;-2.2007,1.388,-.0809;.1746,-1.3323,2.0067;.1744,-1.6651,2.9123;-3.3267,.0726,-.2113;-3.8849,.0311,.5748;.2243,-.3464,2.0685;-2.7224,-.7077,-.1445;.4421,-1.4045,-1.9432;.6759,-1.9525,-2.7023;2.247,-1.5313,.1126;2.5074,-.5887,.0953;-1.4726,2.0542,-.0256;-1.8965,2.9204,-.0614;2.528,1.2605,.0129;1.8897,1.4003,-.7285;3.2687,1.8574,-.1471;-1.5635,-1.9967,-.0721;-1.0207,-1.8109,.7217;-.9426,-1.8545,-.8154;.4254,1.3805,1.9019;1.2392,1.4178,1.3619;-.2813,1.6613,1.2833; 0.7994448 0.6495322 0.5845973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330599105221 -688.330599105 1 6.859656295647e+02 -2.850176024290e+03 8.645692077541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT67.200S Sat Oct 1 10:14:33 2022 -19.12840 -19.12808 -19.12767 -19.12725 -19.12221 -19.11567 -19.11510 -19.11382 -19.11381 -1.02802 -1.02024 -1.01723 -1.01713 -1.00854 -1.00175 -0.99911 -0.99436 -0.99040 -0.54200 -0.53943 -0.53891 -0.53827 -0.52850 -0.52513 -0.52338 -0.52215 -0.51947 -0.44473 -0.43104 -0.41516 -0.41294 -0.40286 -0.38832 -0.38666 -0.38400 -0.36403 -0.32913 -0.32786 -0.32704 -0.32630 -0.32232 -0.31906 -0.31786 -0.31580 -0.31501 0.00496 0.04092 0.04806 0.05065 0.07321 0.09072 0.09489 0.10134 0.10420 0.11656 0.12293 0.13444 0.13957 0.14088 0.14920 0.15327 0.15720 0.17060 0.17507 0.18759 0.19514 0.19754 0.20098 0.20593 0.21622 0.21846 0.22461 0.23612 0.23859 0.24766 0.24896 0.25420 0.25728 0.25921 0.26829 0.27018 0.28124 0.28309 0.28479 0.29129 0.29278 0.29549 0.30353 0.30598 0.32745 0.33883 0.37052 0.42194 0.44855 0.45744 0.46745 0.47223 0.49179 0.49568 0.50800 0.52855 0.53693 0.55143 0.55554 0.56517 0.57785 0.58324 0.59138 0.59769 0.60221 0.61919 0.63140 0.64505 0.64983 0.66683 0.67178 0.68547 0.93324 0.94086 0.95967 0.97139 0.97882 0.98289 0.99141 0.99743 1.00683 1.02351 1.03655 1.04339 1.04756 1.05496 1.06007 1.06549 1.07127 1.08024 1.08325 1.08638 1.10906 1.11166 1.11712 1.12339 1.13957 1.14690 1.17022 1.21381 1.22449 1.25075 1.27176 1.28085 1.28665 1.29900 1.31489 1.32018 1.32695 1.33972 1.34378 1.36672 1.37720 1.39394 1.40277 1.41504 1.42844 1.43919 1.44994 1.48246 1.48679 1.49964 1.50508 1.53146 1.54960 1.56989 1.58375 1.59525 1.60532 1.61908 1.62570 1.64589 1.65807 1.68473 1.70628 1.72822 1.74657 1.76883 1.79044 1.79194 1.81570 1.82356 1.83140 1.86001 2.02317 2.04060 2.04752 2.05276 2.05964 2.19054 2.22205 2.23518 2.27259 2.31002 2.32731 2.33407 2.34771 2.36146 2.39992 2.40782 2.44063 2.45610 2.52874 2.55266 2.56536 2.57875 2.60188 2.67244 2.68371 2.69621 2.70611 2.72809 2.73911 2.76862 2.78136 2.80592 2.80792 2.83215 2.84497 2.86818 3.06852 3.07274 3.08067 3.08672 3.09576 3.10129 3.11323 3.11673 3.12377 3.12852 3.14580 3.15102 3.15463 3.16385 3.16930 3.17293 3.18243 3.20621 3.29431 3.30359 3.31448 3.32249 3.32618 3.34833 3.36278 3.36795 3.39699 3.67863 3.68350 3.70931 3.71405 3.72221 3.73342 3.73811 3.74883 3.76000 3.90600 3.91114 3.91857 3.92722 3.92893 3.94618 3.94885 3.95800 3.96396 5.00220 5.01574 5.02031 5.02232 5.02894 5.03426 5.04094 5.05767 5.07352 5.36646 5.39532 5.42706 5.42991 5.44743 5.46394 5.47619 5.49114 5.51495 5.65520 5.65989 5.66721 5.67537 5.67842 5.68984 5.72164 5.73172 5.77286 49.87709 49.91455 49.91716 49.92419 49.92852 49.93137 49.93722 49.94646 49.97457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.760862 0.391599 0.386953 0.371034 0.397298 0.435393 -0.769478 0.349980 -0.757400 0.319256 0.401631 0.424190 -0.754910 0.345218 -0.725367 0.373650 -0.779572 0.343897 -0.774192 0.400786 0.356782 -0.731138 0.375878 0.358986 -0.730109 0.364264 0.386233 0.00000 0.0254 2.1122 1.7372 2.7350 -58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366 0.7672 -1.1589 0.3917 -2.2991 -10.0908 0.3366 0.3582 44.4796 10.6920 -3.6246 59.4859 23.0289 1.6719 -59.3381 -5.9874 4.3382 -1086.2767 -821.6640 -592.5164 86.0396 -137.4240 -66.2171 6.9184 -19.5714 -2.7994 -319.0092 -309.6469 -237.4839 0.6592 -14.8311 -29.4347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305991 RMSD=1.538e-09 Dipole=0.6649245,0.7369641,-0.4154424 Quadrupole=-6.4317559,7.7674405,-1.3356846,-2.1812331,-1.7671574,0.470919 PG=C01 [X(H18O9)] 0 0.0433359374 -1.2936304166 -2.0341975006 0 -0.1483545154 -0.3344295019 -2.0906482803 0 -0.4656842427 -1.6082733121 -1.2599954707 0 1.0544141983 -0.7986639196 1.9663858131 0 -0.3118831757 -2.0828084638 0.9014356962 0 -1.2187460903 1.6900990809 -1.5896458019 0 0.6256422613 0.999742251 2.0875746078 0 0.9469731692 1.5727366608 2.7941296353 0 -2.6648865635 1.9037167735 -0.6525739188 0 -2.7261282837 2.8128317534 -0.3346570951 0 1.072645724 1.2981088636 1.2571828878 0 -2.4596951444 1.3600271608 0.1479898842 0 -1.1516923292 -2.0997186868 0.3809175532 0 -1.5557771936 -2.9601000235 0.5474862913 0 1.2257058003 -1.7207635322 1.6864032887 0 1.7811423738 -1.6218991706 0.8874788251 0 -0.3686096575 1.4775865987 -2.0470939234 0 -0.385008687 1.9587443173 -2.8834885672 0 2.4646012327 -1.1644374933 -0.770867019 0 1.653028255 -1.2817977113 -1.3225493806 0 3.1912794834 -1.5634198533 -1.2642395443 0 -2.0141861404 0.3357736595 1.4755602563 0 -1.1263697265 0.6436683656 1.7519174586 0 -1.8443014274 -0.5510608541 1.0977250489 0 1.8082518282 1.5481105591 -0.3070241306 0 2.1890724059 0.6633808954 -0.4725864536 0 1.0582924103 1.6035498024 -0.9358825498 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6036,-.9359; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.3266236229 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259599832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978514 1.553499 0.000000 4.155952 4.256958 3.657281 0.000000 3.060543 3.469314 2.218248 2.156366 0.000000 3.270033 2.344239 3.399269 4.899649 4.611152 0.000000 4.752646 4.453833 4.381662 1.852781 3.433365 4.171368 0.000000 5.687298 5.357059 5.343253 2.514010 4.304651 4.890971 0.964778 0.000000 4.412072 3.662006 4.188022 5.291031 4.883027 1.736392 4.376433 5.003483 0.000000 5.236545 4.430990 5.050943 5.712285 5.596767 2.260028 4.515403 4.981849 0.965045 0.000000 4.313905 3.919693 4.141220 2.213540 3.670705 3.675400 0.989134 1.566339 4.240646 4.388510 0.000000 4.250765 3.636617 3.843086 4.507269 4.127214 2.160620 3.662117 4.318876 0.989244 1.553891 3.702914 0.000000 2.812588 3.198683 1.845189 3.012202 0.988182 4.272041 3.959578 4.869796 4.402881 5.208075 4.154606 3.706072 0.000000 3.464011 3.979289 2.506537 3.673987 1.562752 5.128867 4.776067 5.644269 5.130983 5.956059 5.054168 4.431722 0.965031 0.000000 3.927252 4.251598 3.399223 0.978774 1.763925 5.323704 2.814634 3.485957 5.808991 6.344696 3.053072 5.043825 2.738599 3.251113 0.000000 3.415249 3.774888 3.108064 1.539445 2.143219 5.109287 3.106190 3.812723 5.879533 6.440182 3.027391 5.236739 3.014371 3.611289 0.978041 0.000000 2.801698 1.825873 3.186139 4.828492 4.623144 0.988510 4.279294 5.017694 2.720140 3.205185 3.609387 3.033950 4.393811 5.275820 5.168200 4.779117 0.000000 3.388616 2.437878 3.919930 5.761642 5.537612 1.562472 5.162613 5.844530 3.190274 3.564667 4.439184 3.721915 5.264530 6.110427 6.084167 5.633242 0.965058 0.000000 2.734085 3.042741 3.003799 3.100802 3.368808 4.731366 4.029408 4.743893 5.978228 6.553825 3.480612 5.609449 3.908828 4.596292 2.807586 1.851080 4.078741 4.726279 0.000000 1.760026 2.175422 2.144631 3.377699 3.073858 4.141328 4.229644 5.059044 5.407472 6.076095 3.694290 5.104529 3.381901 4.075557 3.070683 2.239711 3.496596 4.134155 0.988321 0.000000 3.251949 3.653289 3.657241 3.948162 4.151152 5.489954 4.938315 5.598460 6.832997 7.418316 4.362858 6.517242 4.674993 5.269498 3.548877 2.573286 4.746935 5.274225 0.964710 1.564905 0.000000 4.382551 4.080238 3.696004 3.308197 3.012805 3.444185 2.790002 3.469462 2.722281 3.149534 3.240727 1.734940 2.806022 3.454597 3.843267 4.310782 4.052253 4.928444 5.230354 4.888191 6.181449 0.000000 4.410896 4.083932 3.818294 2.623383 2.969913 3.502798 1.819066 2.499625 3.120310 3.408561 2.347067 2.205337 3.066994 3.823897 3.335729 3.785984 3.962588 4.875042 4.746447 4.569991 5.710564 0.979485 0.000000 3.731424 3.617857 2.928674 3.036187 2.175566 3.554726 3.079840 3.896090 3.124554 3.760999 3.457374 2.221028 1.841701 2.487866 3.337618 3.786125 4.022805 4.927344 4.736508 4.315440 5.653390 0.978824 1.539731 0.000000 3.764777 3.248627 4.005209 3.353210 4.374805 3.290592 2.726422 3.218627 4.500536 4.707535 1.746528 4.296252 4.747756 5.689538 3.872809 3.387703 2.787749 3.408399 2.829110 3.010609 3.537039 4.388439 3.697196 4.440832 0.000000 3.297379 3.012858 3.581642 3.061635 3.960337 3.730308 3.018589 3.611256 5.013157 5.366410 2.154389 4.741463 4.418585 5.309808 3.357597 2.690481 3.111871 3.757168 1.872380 2.189406 2.567056 4.644350 3.992614 4.495426 0.977334 0.000000 3.260381 2.558368 3.569785 3.767467 4.340778 2.370612 3.113368 3.731800 3.745988 4.018168 2.214280 3.689217 4.509123 5.464489 4.237389 3.775007 1.812928 2.449990 3.109130 2.971271 3.832382 4.106390 3.594216 4.147645 0.980294 1.541825 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5423,1.4051,-1.861;-.2007,1.6566,-1.2738;.4464,.4401,-1.9913;1.5898,-1.578,.8364;1.1594,-1.535,-1.2761;-2.2007,1.388,-.0809;.1746,-1.3323,2.0067;.1744,-1.6651,2.9123;-3.3267,.0726,-.2113;-3.8849,.0311,.5748;.2243,-.3464,2.0685;-2.7224,-.7077,-.1445;.4421,-1.4045,-1.9432;.6759,-1.9525,-2.7023;2.247,-1.5313,.1126;2.5074,-.5887,.0953;-1.4726,2.0542,-.0256;-1.8965,2.9204,-.0614;2.528,1.2605,.0129;1.8897,1.4003,-.7285;3.2687,1.8574,-.1471;-1.5635,-1.9967,-.0721;-1.0207,-1.8109,.7217;-.9426,-1.8545,-.8154;.4254,1.3805,1.9019;1.2392,1.4178,1.3619;-.2813,1.6613,1.2833; 0.7994448 0.6495322 0.5845973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.53D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330599105220 -688.330599105 1 6.859656295647e+02 -2.850176024290e+03 8.645692077541e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8414 158.12 0.0247 0.000 45 46 0.68053 -688.042434267 2 Singlet-A 7.8503 157.93 0.0198 0.000 44 46 0.68342 3 Singlet-A 7.9265 156.42 0.0590 0.000 42 46 -0.25224 43 46 0.63582 4 Singlet-A 7.9418 156.12 0.0143 0.000 42 46 0.63486 43 46 0.24304 5 Singlet-A 8.0139 154.71 0.0275 0.000 41 46 0.66396 41 47 -0.13755 6 Singlet-A 8.1164 152.76 0.0279 0.000 40 46 0.66245 7 Singlet-A 8.1495 152.14 0.1283 0.000 37 46 0.12253 38 46 -0.29122 39 46 0.59014 8 Singlet-A 8.1744 151.67 0.1244 0.000 38 46 0.60286 39 46 0.30568 9 Singlet-A 8.2029 151.15 0.1645 0.000 37 46 0.65160 37 47 -0.10048 10 Singlet-A 8.8880 139.50 0.0148 0.000 36 46 -0.11473 41 46 -0.14096 41 47 -0.25378 45 47 0.58068 45 50 -0.12657 11 Singlet-A 8.9501 138.53 0.0174 0.000 44 47 0.67086 12 Singlet-A 9.0037 137.70 0.0098 0.000 39 47 0.10295 40 47 -0.18091 40 48 0.13682 40 50 -0.10016 41 47 -0.20408 42 47 0.49221 44 48 -0.12783 45 47 -0.16151 13 Singlet-A 9.0238 137.40 0.0439 0.000 39 47 0.10542 40 47 -0.12744 41 47 0.12951 42 47 -0.11056 43 47 0.58546 45 47 0.15328 14 Singlet-A 9.0394 137.16 0.0163 0.000 40 47 -0.11537 41 47 0.45410 42 47 0.25782 43 47 -0.18098 44 48 0.17425 45 47 0.17158 45 49 -0.12117 15 Singlet-A 9.0734 136.65 0.0123 0.000 36 46 -0.15599 37 47 -0.13606 38 47 -0.16245 38 49 0.14697 41 47 -0.23963 41 49 -0.10183 44 48 0.37196 44 49 -0.15020 45 47 -0.18021 45 48 0.18536 45 49 -0.17466 16 Singlet-A 9.0885 136.42 0.0131 0.000 37 46 -0.10377 37 47 -0.17034 38 47 0.12219 38 48 0.11824 38 49 -0.10012 40 47 0.22547 42 47 0.16367 43 47 0.11404 44 48 0.35118 45 48 -0.29808 45 49 0.18332 17 Singlet-A 9.0968 136.29 0.0151 0.000 38 49 -0.12006 39 46 -0.13698 39 47 0.16046 39 49 0.19916 40 47 -0.10690 40 48 0.17586 40 49 0.11427 42 47 -0.20375 43 48 -0.21197 44 48 0.11853 45 48 0.20806 45 49 0.36300 18 Singlet-A 9.1057 136.16 0.0366 0.000 36 46 -0.14264 37 47 0.12459 39 47 -0.15609 39 48 0.15065 40 46 -0.12670 40 47 0.21510 40 48 -0.10203 42 47 0.19320 42 48 0.15912 43 47 0.22551 43 49 -0.19508 45 48 0.33754 19 Singlet-A 9.1429 135.61 0.0090 0.000 36 46 0.41560 40 47 0.14749 42 47 0.11368 42 48 -0.24284 43 48 0.25080 43 49 0.16981 44 49 -0.11156 45 48 0.23268 20 Singlet-A 9.1552 135.43 0.0247 0.000 36 46 0.17820 37 46 0.12601 37 47 0.42361 37 48 0.13599 38 47 -0.12247 40 47 -0.10780 41 48 -0.14611 42 49 0.10465 44 48 0.30640 45 48 -0.13800 45 49 0.10581 PT3753.300S Sat Oct 1 10:22:24 2022 -19.12840 -19.12808 -19.12767 -19.12725 -19.12221 -19.11567 -19.11510 -19.11382 -19.11381 -1.02802 -1.02024 -1.01723 -1.01713 -1.00854 -1.00175 -0.99911 -0.99436 -0.99040 -0.54200 -0.53943 -0.53891 -0.53827 -0.52850 -0.52513 -0.52338 -0.52215 -0.51947 -0.44473 -0.43104 -0.41516 -0.41294 -0.40286 -0.38832 -0.38666 -0.38400 -0.36403 -0.32913 -0.32786 -0.32704 -0.32630 -0.32232 -0.31906 -0.31786 -0.31580 -0.31501 0.00496 0.04092 0.04806 0.05065 0.07321 0.09072 0.09489 0.10134 0.10420 0.11656 0.12293 0.13444 0.13957 0.14088 0.14920 0.15327 0.15720 0.17060 0.17507 0.18759 0.19514 0.19754 0.20098 0.20593 0.21622 0.21846 0.22461 0.23612 0.23859 0.24766 0.24896 0.25420 0.25728 0.25921 0.26829 0.27018 0.28124 0.28309 0.28479 0.29129 0.29278 0.29549 0.30353 0.30598 0.32745 0.33883 0.37052 0.42194 0.44855 0.45744 0.46745 0.47223 0.49179 0.49568 0.50800 0.52855 0.53693 0.55143 0.55554 0.56517 0.57785 0.58324 0.59138 0.59769 0.60221 0.61919 0.63140 0.64505 0.64983 0.66683 0.67178 0.68547 0.93324 0.94086 0.95967 0.97139 0.97882 0.98289 0.99141 0.99743 1.00683 1.02351 1.03655 1.04339 1.04756 1.05496 1.06007 1.06549 1.07127 1.08024 1.08325 1.08638 1.10906 1.11166 1.11712 1.12339 1.13957 1.14690 1.17022 1.21381 1.22449 1.25075 1.27176 1.28085 1.28665 1.29900 1.31489 1.32018 1.32695 1.33972 1.34378 1.36672 1.37720 1.39394 1.40277 1.41504 1.42844 1.43919 1.44994 1.48246 1.48679 1.49964 1.50508 1.53146 1.54960 1.56989 1.58375 1.59525 1.60532 1.61908 1.62570 1.64589 1.65807 1.68473 1.70628 1.72822 1.74657 1.76883 1.79044 1.79194 1.81570 1.82356 1.83140 1.86001 2.02317 2.04060 2.04752 2.05276 2.05964 2.19054 2.22205 2.23518 2.27259 2.31002 2.32731 2.33407 2.34771 2.36146 2.39992 2.40782 2.44063 2.45610 2.52874 2.55266 2.56536 2.57875 2.60188 2.67244 2.68371 2.69621 2.70611 2.72809 2.73911 2.76862 2.78136 2.80592 2.80792 2.83215 2.84497 2.86818 3.06852 3.07274 3.08067 3.08672 3.09576 3.10129 3.11323 3.11673 3.12377 3.12852 3.14580 3.15102 3.15463 3.16385 3.16930 3.17293 3.18243 3.20621 3.29431 3.30359 3.31448 3.32249 3.32618 3.34833 3.36278 3.36795 3.39699 3.67863 3.68350 3.70931 3.71405 3.72221 3.73342 3.73811 3.74883 3.76000 3.90600 3.91114 3.91857 3.92722 3.92893 3.94618 3.94885 3.95800 3.96396 5.00220 5.01574 5.02031 5.02232 5.02894 5.03426 5.04094 5.05767 5.07352 5.36646 5.39532 5.42706 5.42991 5.44743 5.46394 5.47619 5.49114 5.51495 5.65520 5.65989 5.66721 5.67537 5.67842 5.68984 5.72164 5.73172 5.77286 49.87709 49.91455 49.91716 49.92419 49.92852 49.93137 49.93722 49.94646 49.97457 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.760862 0.391599 0.386953 0.371034 0.397298 0.435393 -0.769478 0.349980 -0.757400 0.319256 0.401631 0.424190 -0.754910 0.345218 -0.725367 0.373650 -0.779572 0.343897 -0.774192 0.400786 0.356782 -0.731138 0.375878 0.358986 -0.730109 0.364264 0.386233 -0.00000 0.0254 2.1122 1.7372 2.7350 -58.3617 -60.2878 -58.7372 -2.2991 -10.0908 0.3366 0.7672 -1.1589 0.3917 -2.2991 -10.0908 0.3366 0.3582 44.4796 10.6920 -3.6246 59.4859 23.0289 1.6719 -59.3381 -5.9874 4.3382 -1086.2767 -821.6640 -592.5164 86.0396 -137.4240 -66.2171 6.9184 -19.5714 -2.7994 -319.0092 -309.6469 -237.4839 0.6592 -14.8311 -29.4347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305991 RMSD=1.538e-09 PG=C01 [X(H18O9)] 0 0.0433359374 -1.2936304166 -2.0341975006 0 -0.1483545154 -0.3344295019 -2.0906482803 0 -0.4656842427 -1.6082733121 -1.2599954707 0 1.0544141983 -0.7986639196 1.9663858131 0 -0.3118831757 -2.0828084638 0.9014356962 0 -1.2187460903 1.6900990809 -1.5896458019 0 0.6256422613 0.999742251 2.0875746078 0 0.9469731692 1.5727366608 2.7941296353 0 -2.6648865635 1.9037167735 -0.6525739188 0 -2.7261282837 2.8128317534 -0.3346570951 0 1.072645724 1.2981088636 1.2571828878 0 -2.4596951444 1.3600271608 0.1479898842 0 -1.1516923292 -2.0997186868 0.3809175532 0 -1.5557771936 -2.9601000235 0.5474862913 0 1.2257058003 -1.7207635322 1.6864032887 0 1.7811423738 -1.6218991706 0.8874788251 0 -0.3686096575 1.4775865987 -2.0470939234 0 -0.385008687 1.9587443173 -2.8834885672 0 2.4646012327 -1.1644374933 -0.770867019 0 1.653028255 -1.2817977113 -1.3225493806 0 3.1912794834 -1.5634198533 -1.2642395443 0 -2.0141861404 0.3357736595 1.4755602563 0 -1.1263697265 0.6436683656 1.7519174586 0 -1.8443014274 -0.5510608541 1.0977250489 0 1.8082518282 1.5481105591 -0.3070241306 0 2.1890724059 0.6633808954 -0.4725864536 0 1.0582924103 1.6035498024 -0.9358825498 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0433,-1.2936,-2.0342;-.1484,-.3344,-2.0906;-.4657,-1.6083,-1.26;1.0544,-.7987,1.9664;-.3119,-2.0828,.9014;-1.2187,1.6901,-1.5896;.6256,.9997,2.0876;.947,1.5727,2.7941;-2.6649,1.9037,-.6526;-2.7261,2.8128,-.3347;1.0726,1.2981,1.2572;-2.4597,1.36,.148;-1.1517,-2.0997,.3809;-1.5558,-2.9601,.5475;1.2257,-1.7208,1.6864;1.7811,-1.6219,.8875;-.3686,1.4776,-2.0471;-.385,1.9587,-2.8835;2.4646,-1.1644,-.7709;1.653,-1.2818,-1.3225;3.1913,-1.5634,-1.2642;-2.0142,.3358,1.4756;-1.1264,.6437,1.7519;-1.8443,-.5511,1.0977;1.8083,1.5481,-.307;2.1891,.6634,-.4726;1.0583,1.6036,-.9359; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF84 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.3266236229 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0259599832 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979795 0.000000 0.978514 1.553499 0.000000 4.155952 4.256958 3.657281 0.000000 3.060543 3.469314 2.218248 2.156366 0.000000 3.270033 2.344239 3.399269 4.899649 4.611152 0.000000 4.752646 4.453833 4.381662 1.852781 3.433365 4.171368 0.000000 5.687298 5.357059 5.343253 2.514010 4.304651 4.890971 0.964778 0.000000 4.412072 3.662006 4.188022 5.291031 4.883027 1.736392 4.376433 5.003483 0.000000 5.236545 4.430990 5.050943 5.712285 5.596767 2.260028 4.515403 4.981849 0.965045 0.000000 4.313905 3.919693 4.141220 2.213540 3.670705 3.675400 0.989134 1.566339 4.240646 4.388510 0.000000 4.250765 3.636617 3.843086 4.507269 4.127214 2.160620 3.662117 4.318876 0.989244 1.553891 3.702914 0.000000 2.812588 3.198683 1.845189 3.012202 0.988182 4.272041 3.959578 4.869796 4.402881 5.208075 4.154606 3.706072 0.000000 3.464011 3.979289 2.506537 3.673987 1.562752 5.128867 4.776067 5.644269 5.130983 5.956059 5.054168 4.431722 0.965031 0.000000 3.927252 4.251598 3.399223 0.978774 1.763925 5.323704 2.814634 3.485957 5.808991 6.344696 3.053072 5.043825 2.738599 3.251113 0.000000 3.415249 3.774888 3.108064 1.539445 2.143219 5.109287 3.106190 3.812723 5.879533 6.440182 3.027391 5.236739 3.014371 3.611289 0.978041 0.000000 2.801698 1.825873 3.186139 4.828492 4.623144 0.988510 4.279294 5.017694 2.720140 3.205185 3.609387 3.033950 4.393811 5.275820 5.168200 4.779117 0.000000 3.388616 2.437878 3.919930 5.761642 5.537612 1.562472 5.162613 5.844530 3.190274 3.564667 4.439184 3.721915 5.264530 6.110427 6.084167 5.633242 0.965058 0.000000 2.734085 3.042741 3.003799 3.100802 3.368808 4.731366 4.029408 4.743893 5.978228 6.553825 3.480612 5.609449 3.908828 4.596292 2.807586 1.851080 4.078741 4.726279 0.000000 1.760026 2.175422 2.144631 3.377699 3.073858 4.141328 4.229644 5.059044 5.407472 6.076095 3.694290 5.104529 3.381901 4.075557 3.070683 2.239711 3.496596 4.134155 0.988321 0.000000 3.251949 3.653289 3.657241 3.948162 4.151152 5.489954 4.938315 5.598460 6.832997 7.418316 4.362858 6.517242 4.674993 5.269498 3.548877 2.573286 4.746935 5.274225 0.964710 1.564905 0.000000 4.382551 4.080238 3.696004 3.308197 3.012805 3.444185 2.790002 3.469462 2.722281 3.149534 3.240727 1.734940 2.806022 3.454597 3.843267 4.310782 4.052253 4.928444 5.230354 4.888191 6.181449 0.000000 4.410896 4.083932 3.818294 2.623383 2.969913 3.502798 1.819066 2.499625 3.120310 3.408561 2.347067 2.205337 3.066994 3.823897 3.335729 3.785984 3.962588 4.875042 4.746447 4.569991 5.710564 0.979485 0.000000 3.731424 3.617857 2.928674 3.036187 2.175566 3.554726 3.079840 3.896090 3.124554 3.760999 3.457374 2.221028 1.841701 2.487866 3.337618 3.786125 4.022805 4.927344 4.736508 4.315440 5.653390 0.978824 1.539731 0.000000 3.764777 3.248627 4.005209 3.353210 4.374805 3.290592 2.726422 3.218627 4.500536 4.707535 1.746528 4.296252 4.747756 5.689538 3.872809 3.387703 2.787749 3.408399 2.829110 3.010609 3.537039 4.388439 3.697196 4.440832 0.000000 3.297379 3.012858 3.581642 3.061635 3.960337 3.730308 3.018589 3.611256 5.013157 5.366410 2.154389 4.741463 4.418585 5.309808 3.357597 2.690481 3.111871 3.757168 1.872380 2.189406 2.567056 4.644350 3.992614 4.495426 0.977334 0.000000 3.260381 2.558368 3.569785 3.767467 4.340778 2.370612 3.113368 3.731800 3.745988 4.018168 2.214280 3.689217 4.509123 5.464489 4.237389 3.775007 1.812928 2.449990 3.109130 2.971271 3.832382 4.106390 3.594216 4.147645 0.980294 1.541825 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5423,1.4051,-1.861;-.2007,1.6566,-1.2738;.4464,.4401,-1.9913;1.5898,-1.578,.8364;1.1594,-1.535,-1.2761;-2.2007,1.388,-.0809;.1746,-1.3323,2.0067;.1744,-1.6651,2.9123;-3.3267,.0726,-.2113;-3.8849,.0311,.5748;.2243,-.3464,2.0685;-2.7224,-.7077,-.1445;.4421,-1.4045,-1.9432;.6759,-1.9525,-2.7023;2.247,-1.5313,.1126;2.5074,-.5887,.0953;-1.4726,2.0542,-.0256;-1.8965,2.9204,-.0614;2.528,1.2605,.0129;1.8897,1.4003,-.7285;3.2687,1.8574,-.1471;-1.5635,-1.9967,-.0721;-1.0207,-1.8109,.7217;-.9426,-1.8545,-.8154;.4254,1.3805,1.9019;1.2392,1.4178,1.3619;-.2813,1.6613,1.2833; 0.7994448 0.6495322 0.5845973 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 513 RedAO= T EigKep= 1.49D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 560 560 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337713859895 -688.354486142644 -0.016772282750 -688.354556660840 -0.000070518196 -688.354568937034 -0.000012276194 -688.354575618269 -0.000006681235 -688.354575674360 -0.000000056092 -688.354575685981 -0.000000011621 -688.354575686375 -0.000000000394 -688.354575686 8 6.859055364388e+02 -2.850362273141e+03 8.647915731501e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1095.900S Sat Oct 1 10:24:42 2022 -19.12802 -19.12777 -19.12734 -19.12688 -19.12200 -19.11562 -19.11507 -19.11379 -19.11376 -1.02709 -1.01935 -1.01628 -1.01619 -1.00756 -1.00073 -0.99811 -0.99336 -0.98938 -0.54090 -0.53834 -0.53787 -0.53720 -0.52740 -0.52413 -0.52244 -0.52115 -0.51845 -0.44483 -0.43108 -0.41520 -0.41305 -0.40299 -0.38847 -0.38689 -0.38407 -0.36430 -0.32939 -0.32809 -0.32726 -0.32652 -0.32250 -0.31928 -0.31812 -0.31604 -0.31530 0.00393 0.03925 0.04625 0.04870 0.07131 0.08928 0.09326 0.10006 0.10361 0.11544 0.12189 0.13329 0.13784 0.13896 0.14738 0.15182 0.15558 0.16932 0.17335 0.18531 0.19277 0.19435 0.19770 0.20273 0.21315 0.21521 0.22028 0.23217 0.23541 0.24057 0.24527 0.25058 0.25468 0.25607 0.26462 0.26873 0.27731 0.27876 0.28183 0.28587 0.28864 0.29046 0.29946 0.30279 0.31996 0.32908 0.35912 0.38976 0.41413 0.44048 0.44921 0.45791 0.46634 0.47343 0.48696 0.49237 0.50394 0.51131 0.51466 0.52168 0.52513 0.54411 0.54830 0.55162 0.55885 0.56642 0.56695 0.56931 0.58588 0.58765 0.60133 0.61579 0.63542 0.64025 0.65517 0.66462 0.66864 0.68054 0.68671 0.69153 0.70160 0.72534 0.72657 0.74500 0.75452 0.77789 0.79105 0.80821 0.82383 0.83226 0.83847 0.84463 0.85340 0.85810 0.86468 0.86825 0.87190 0.88369 0.88852 0.89462 0.89982 0.90683 0.91022 0.91206 0.93300 0.93715 0.94763 0.95365 0.96010 0.96804 0.97488 0.98285 0.98756 0.99186 1.00389 1.01327 1.02843 1.03103 1.03277 1.03841 1.04156 1.05409 1.06301 1.08125 1.08537 1.08910 1.09070 1.10307 1.11066 1.11640 1.11954 1.13345 1.13913 1.14559 1.16747 1.17997 1.19117 1.19868 1.20191 1.21369 1.21906 1.22893 1.24210 1.24516 1.25587 1.27658 1.28352 1.29553 1.30391 1.33061 1.34356 1.35503 1.36741 1.37069 1.39317 1.39376 1.40448 1.41412 1.42076 1.44439 1.45987 1.46813 1.48473 1.49416 1.49567 1.50796 1.51475 1.53136 1.54270 1.55185 1.56543 1.56960 1.58083 1.58597 1.59434 1.61146 1.63610 1.66846 1.70142 1.71342 1.73938 1.74689 1.76056 1.76686 1.80336 1.82998 1.85352 1.89338 1.89988 1.96005 1.99275 2.04938 2.06261 2.08538 2.12138 2.14630 2.15993 2.19532 2.20507 2.22362 2.22657 2.25072 2.28172 2.30071 2.32271 2.35140 2.37390 2.69185 2.71747 2.72136 2.72788 2.74673 2.75285 2.76984 2.77847 2.80442 2.81444 2.82516 2.86662 2.88218 2.89823 2.94525 2.97591 2.99068 3.03260 3.09141 3.10105 3.12625 3.16410 3.17213 3.18522 3.19551 3.20716 3.22572 3.22841 3.24208 3.25962 3.28859 3.30032 3.31557 3.32802 3.33278 3.35397 3.37241 3.38062 3.40009 3.40230 3.41520 3.42971 3.43125 3.44530 3.45567 3.45945 3.46779 3.47696 3.48429 3.48942 3.49574 3.50553 3.51340 3.52598 3.53032 3.54352 3.54936 3.55905 3.58031 3.58743 3.60761 3.62451 3.63361 3.81332 3.82540 3.83015 3.83547 3.86314 3.92813 3.94225 3.97775 3.99652 4.01574 4.03334 4.04436 4.06159 4.08522 4.10660 4.13630 4.14536 4.15555 4.17026 4.18795 4.19282 4.19582 4.20122 4.22551 4.23763 4.25056 4.28667 4.32203 4.34612 4.35033 4.36218 4.36596 4.37448 4.38509 4.39961 4.43100 4.64006 4.64135 4.64542 4.65172 4.66051 4.72969 4.73892 4.76862 4.78497 4.83485 4.84948 4.85296 4.87030 4.88021 4.88508 4.90109 4.91511 4.92480 5.03953 5.04814 5.04925 5.05573 5.06235 5.13403 5.15449 5.16123 5.17135 5.19090 5.19957 5.20888 5.22543 5.23571 5.24548 5.26803 5.27314 5.27892 5.28229 5.29183 5.29513 5.29675 5.31347 5.34587 5.35175 5.36374 5.37589 5.37876 5.38253 5.39235 5.40032 5.40090 5.41945 5.42558 5.43260 5.44518 5.45711 5.46333 5.47247 5.47915 5.48875 5.52283 5.54187 5.56270 5.56460 5.57107 5.57811 5.58036 5.58655 5.59227 5.59438 5.59666 5.60563 5.61531 5.63443 5.66218 5.67680 5.69656 5.71456 5.73617 5.74866 5.75435 5.76727 5.79494 5.82125 5.83101 5.86468 5.90327 5.91283 5.92080 5.94140 5.95806 6.92929 6.94664 6.95772 6.96529 6.97700 7.00106 7.00798 7.01499 7.02230 7.02656 7.03359 7.05995 7.06346 7.07030 7.11246 7.11979 7.12903 7.19333 14.36027 14.36580 14.37935 14.38109 14.38239 14.38759 14.39072 14.39878 14.40316 14.40339 14.40720 14.41165 14.41622 14.41947 14.43267 14.43743 14.45350 14.45671 14.46022 14.46845 14.47098 14.47495 14.49589 14.50626 14.51889 14.52376 14.52758 14.66413 14.67145 14.67352 14.67619 14.67943 14.69189 14.69869 14.70572 14.71878 15.05405 15.05856 15.05975 15.06338 15.06663 15.07976 15.08398 15.08495 15.08946 50.01833 50.02191 50.02882 50.03676 50.03904 50.07335 50.08006 50.08539 50.10798 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.854347 0.433341 0.421078 0.401224 0.466534 0.487311 -0.763850 0.312629 -0.831242 0.298294 0.461764 0.514969 -0.766196 0.305599 -0.805921 0.388199 -0.767228 0.298581 -0.752879 0.452825 0.318188 -0.841079 0.419217 0.408639 -0.822282 0.386203 0.430428 -0.00000 0.0127 2.0306 1.6483 2.6154 -57.6697 -59.5459 -58.0229 -2.2635 -9.6928 0.3133 0.7432 -1.1331 0.3900 -2.2635 -9.6928 0.3133 0.4849 43.0822 10.4595 -3.5336 58.0107 21.9878 1.6367 -57.8226 -5.9680 4.2287 -1075.9373 -815.5497 -585.6351 83.1241 -132.3276 -65.5091 5.5491 -19.3504 -2.2911 -314.9879 -308.3963 -234.1453 0.9285 -14.6973 -27.9447 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF84 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3545757 RMSD=7.465e-09 Dipole=0.6313856,0.7049664,-0.403946 Quadrupole=-6.202254,7.4783649,-1.2761109,-2.0980413,-1.6618867,0.4393814 PG=C01 [X(H18O9)] 0 0.0433359374 -1.2936304166 -2.0341975006 0 -0.1483545154 -0.3344295019 -2.0906482803 0 -0.4656842427 -1.6082733121 -1.2599954707 0 1.0544141983 -0.7986639196 1.9663858131 0 -0.3118831757 -2.0828084638 0.9014356962 0 -1.2187460903 1.6900990809 -1.5896458019 0 0.6256422613 0.999742251 2.0875746078 0 0.9469731692 1.5727366608 2.7941296353 0 -2.6648865635 1.9037167735 -0.6525739188 0 -2.7261282837 2.8128317534 -0.3346570951 0 1.072645724 1.2981088636 1.2571828878 0 -2.4596951444 1.3600271608 0.1479898842 0 -1.1516923292 -2.0997186868 0.3809175532 0 -1.5557771936 -2.9601000235 0.5474862913 0 1.2257058003 -1.7207635322 1.6864032887 0 1.7811423738 -1.6218991706 0.8874788251 0 -0.3686096575 1.4775865987 -2.0470939234 0 -0.385008687 1.9587443173 -2.8834885672 0 2.4646012327 -1.1644374933 -0.770867019 0 1.653028255 -1.2817977113 -1.3225493806 0 3.1912794834 -1.5634198533 -1.2642395443 0 -2.0141861404 0.3357736595 1.4755602563 0 -1.1263697265 0.6436683656 1.7519174586 0 -1.8443014274 -0.5510608541 1.0977250489 0 1.8082518282 1.5481105591 -0.3070241306 0 2.1890724059 0.6633808954 -0.4725864536 0 1.0582924103 1.6035498024 -0.9358825498