Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF160 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8827,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5586,-.0037,1.9129; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211491/Gau-39777.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211491/" 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 CONF160 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 7 7 9 9 9 9 10 13 13 13 15 16 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 27 16 19 18 21 22 20 21 23 24 26 27 0.9852 0.9622 1.8458 1.8695 1.7413 0.9625 0.9925 1.6695 0.9742 0.963 0.9802 0.9903 1.7697 0.9621 1.8451 1.6958 0.9627 1.7569 1.8042 0.9908 1.6878 0.9792 1.7573 1.7987 0.9741 0.9842 0.9807 0.9619 0.9743 0.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 23 4 4 5 6 6 18 16 16 20 18 18 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 11 11 11 12 20 12 20 20 14 23 27 23 27 27 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 106.0611 96.5415 100.6731 123.1561 125.6478 99.0532 99.478 95.5398 103.7556 103.1239 106.6802 102.1482 123.6045 88.8726 128.4562 106.0026 102.0481 107.3821 114.5031 115.3485 110.3168 105.4415 104.7807 99.3762 104.0513 102.9825 106.139 99.5305 104.0916 104.802 96.4425 104.5053 104.3843 96.7691 104.439 104.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 1 9 7 15 17 9 17 13 1 13 1 13 1 9 7 15 17 9 17 13 1 13 2 5 6 10 11 16 18 20 21 23 26 27 2 5 6 10 11 16 18 20 21 23 26 27 7 15 17 25 9 19 22 19 19 22 25 25 7 15 17 25 9 19 22 19 19 22 25 25 4 2 5 2 1 22 4 1 5 1 16 6 4 2 5 2 1 22 4 1 5 1 16 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.3906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6777 172.769 170.9695 168.1904 177.3921 179.9307 174.2632 179.5106 174.0034 169.0192 176.7737 179.4963 176.7784 175.5043 183.2775 186.9993 184.9294 185.0607 174.1518 180.0882 185.3296 190.5226 178.1421 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 3 3 6 6 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 4 4 5 5 6 6 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 19 19 22 22 22 22 8 11 8 11 8 11 18 21 18 21 18 21 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 10 26 10 26 10 26 20 21 20 21 16 20 16 20 23 24 23 24 108.5469 -147.2333 -18.7328 85.487 -117.9902 -13.7703 -157.0449 -48.2358 88.3358 -162.8551 -55.5842 53.225 21.2184 125.432 138.6655 -117.1208 -76.187 28.0267 17.1861 138.0264 -84.4302 116.4992 -122.6605 14.8829 57.1646 -48.7685 160.333 54.3998 -64.2186 -170.1517 -17.4639 -123.7328 -149.0472 104.6839 72.6545 -33.6143 -81.0707 171.3816 39.4048 -68.1429 153.825 46.2773 66.0877 -39.3523 -179.4716 75.0884 -46.4896 -151.9295 -6.2925 -106.5676 -124.4085 135.3164 103.4237 3.1485 -176.0223 -68.6783 -67.7557 39.5883 -107.6275 -3.6684 1.3529 105.312 69.0934 175.6483 -37.9493 68.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 607.3145110007 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.83D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00147 0.00249 0.00274 0.00320 0.00382 0.00435 0.00440 0.00486 0.00619 0.00668 0.00816 0.01010 0.01085 0.01288 0.01463 0.01808 0.02323 0.02993 0.03079 0.03534 0.03722 0.03837 0.04050 0.04165 0.04248 0.04334 0.04599 0.04687 0.04931 0.05055 0.05189 0.05235 0.05408 0.05517 0.05625 0.05684 0.05829 0.05926 0.06041 0.06268 0.06360 0.06522 0.06625 0.06872 0.06962 0.07201 0.07235 0.07266 0.07613 0.07670 0.08025 0.08293 0.08655 0.09224 0.09937 0.10669 0.42366 0.45134 0.45680 0.46753 0.47984 0.48375 0.49166 0.49531 0.49838 0.50251 0.51526 0.52972 0.54873 0.54941 0.54991 0.55028 0.55093 0.62940 -2.40872606e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86227 1.82340 3.43112 3.50347 3.35741 1.82401 1.86896 3.28008 1.85016 1.82402 1.85647 1.87036 3.37736 1.82330 3.46643 3.28961 1.82394 3.35972 3.42527 1.87003 3.28747 1.85300 3.38231 3.43888 1.84864 1.86064 1.85726 1.82361 1.84767 1.85168 1.85789 1.84415 1.78385 2.13358 2.19621 1.59825 1.90774 1.67927 1.83443 1.79579 1.86246 1.73094 2.17409 1.66017 2.16724 1.85432 1.77869 1.90465 2.06399 2.05003 1.79093 1.91517 1.83559 1.74346 1.82761 1.77682 1.87004 1.77292 1.80637 1.83025 1.72007 1.93841 1.83441 1.69253 1.85545 1.85063 2.95934 3.01231 3.04680 2.95485 2.92328 3.10073 3.13417 3.04621 3.12458 2.99916 3.04658 3.15555 3.06214 3.08131 3.04974 3.23007 3.13392 3.23694 3.21055 3.06481 3.14453 3.21830 3.38419 3.09000 1.70299 -2.71365 -0.63007 1.23648 -2.25194 -0.38539 -2.69164 -0.77171 1.45759 -2.90566 -0.90219 1.01775 0.41156 2.27145 2.47748 -1.94581 -1.43926 0.42063 0.45178 2.53812 -1.29262 2.36678 -1.83007 0.62237 1.01625 -0.83566 2.82555 0.97364 -1.01424 -2.86615 -0.42768 -2.30650 -2.75154 1.65282 1.24445 -0.63438 -1.47997 2.90098 0.70425 -1.19799 2.55325 0.65101 1.14865 -0.82711 -3.09329 1.21413 -0.80480 -2.78057 0.03559 -1.74835 -2.06249 2.43676 1.91232 0.12839 -3.12152 -1.23920 -1.14437 0.73796 -1.97472 -0.12645 -0.06278 1.78549 1.26832 -3.10035 -0.59082 1.32370 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00011 -0.00000 0.00027 0.00053 0.00063 0.00000 0.00006 -0.00083 -0.00002 -0.00000 0.00003 0.00000 -0.00040 -0.00002 0.00050 -0.00000 -0.00000 -0.00001 0.00010 0.00008 -0.00066 -0.00003 0.00013 0.00007 -0.00005 -0.00003 -0.00003 -0.00000 -0.00001 -0.00004 -0.00005 0.00027 0.00059 -0.00004 -0.00013 -0.00047 -0.00046 0.00005 -0.00010 0.00018 0.00014 -0.00007 -0.00039 0.00028 -0.00005 -0.00008 -0.00035 0.00029 -0.00002 -0.00005 0.00020 0.00040 -0.00008 -0.00035 0.00001 0.00023 0.00004 0.00019 -0.00002 0.00004 0.00016 0.00025 -0.00004 -0.00043 0.00061 -0.00003 -0.00029 0.00027 -0.00001 0.00012 0.00006 0.00004 0.00002 0.00001 -0.00019 -0.00023 0.00082 -0.00069 -0.00082 0.00061 -0.00044 0.00025 -0.00012 -0.00067 0.00017 -0.00007 -0.00017 0.00018 0.00018 -0.00037 0.00043 0.00022 -0.00002 -0.00023 0.00041 0.00020 -0.00053 -0.00043 -0.00064 -0.00054 -0.00004 0.00007 -0.00028 0.00031 0.00001 0.00060 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0.00002 -0.00016 0.00015 0.00004 -0.00014 -0.00013 0.00015 -0.00043 -0.00026 0.00051 0.00026 -0.00003 -0.00004 0.00032 0.00002 0.00021 0.00007 -0.00002 0.00021 -0.00020 -0.00027 -0.00010 -0.00004 0.00012 -0.00003 0.00012 0.00001 0.00017 -0.00020 -0.00009 -0.00044 -0.00032 -0.00018 -0.00007 -0.00006 0.00017 0.00014 0.00037 -0.00026 -0.00003 -0.00023 -0.00024 -0.00030 0.00015 0.00013 0.00007 -0.00015 -0.00001 -0.00005 0.00009 -0.00011 0.00003 0.00055 0.00053 0.00044 0.00041 0.00037 0.00034 0.00005 -0.00017 0.00008 -0.00015 -0.00004 -0.00026 0.00020 -0.00006 0.00032 0.00007 0.00010 -0.00016 0.00018 -0.00004 0.00012 -0.00011 0.00016 -0.00006 -0.00035 -0.00039 -0.00001 -0.00006 -0.00021 -0.00000 -0.00010 0.00010 0.00038 0.00058 0.00038 0.00058 -0.00009 0.00000 0.00023 0.00078 0.00093 0.00001 0.00014 -0.00105 -0.00002 0.00000 0.00003 -0.00005 -0.00031 -0.00000 0.00075 0.00031 0.00001 0.00007 0.00009 0.00012 -0.00078 -0.00002 0.00012 0.00027 -0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00048 0.00061 -0.00016 -0.00024 -0.00050 -0.00015 0.00005 0.00005 0.00029 0.00002 0.00002 -0.00037 0.00011 0.00005 -0.00002 -0.00046 0.00044 -0.00002 -0.00010 0.00014 0.00058 0.00001 -0.00010 0.00005 0.00021 0.00015 0.00039 -0.00017 0.00000 0.00031 0.00041 0.00005 -0.00040 0.00081 -0.00002 -0.00072 -0.00003 0.00001 -0.00004 0.00021 0.00008 -0.00012 -0.00012 -0.00004 -0.00066 0.00056 -0.00018 -0.00056 0.00058 -0.00048 0.00057 -0.00011 -0.00046 0.00023 -0.00009 0.00004 -0.00002 -0.00009 -0.00047 0.00040 0.00034 -0.00005 -0.00011 0.00043 0.00037 -0.00073 -0.00051 -0.00108 -0.00086 -0.00022 0.00000 -0.00034 0.00048 0.00016 0.00097 -0.00082 -0.00001 0.00017 0.00027 0.00009 0.00008 0.00018 0.00000 -0.00043 -0.00032 -0.00012 -0.00001 -0.00049 -0.00037 0.00007 0.00013 0.00012 0.00018 0.00017 0.00023 -0.00044 -0.00061 -0.00059 -0.00075 -0.00040 -0.00057 0.00005 -0.00047 -0.00020 -0.00072 -0.00028 -0.00080 0.00065 0.00091 0.00045 0.00071 0.00031 0.00057 -0.00065 -0.00053 -0.00003 0.00009 -0.00010 0.00026 0.00009 0.00045 0.00067 0.00097 0.00044 0.00074 1.86218 1.82340 3.43136 3.50425 3.35834 1.82402 1.86909 3.27903 1.85014 1.82402 1.85650 1.87032 3.37705 1.82329 3.46718 3.28992 1.82394 3.35979 3.42536 1.87014 3.28669 1.85298 3.38244 3.43915 1.84861 1.86062 1.85727 1.82361 1.84764 1.85167 1.85793 1.84463 1.78445 2.13342 2.19597 1.59775 1.90759 1.67932 1.83448 1.79609 1.86248 1.73095 2.17372 1.66028 2.16728 1.85430 1.77823 1.90510 2.06397 2.04993 1.79107 1.91574 1.83560 1.74336 1.82766 1.77703 1.87018 1.77331 1.80619 1.83025 1.72038 1.93882 1.83446 1.69214 1.85627 1.85061 2.95862 3.01227 3.04681 2.95482 2.92348 3.10080 3.13405 3.04609 3.12453 2.99850 3.04714 3.15537 3.06158 3.08189 3.04926 3.23064 3.13381 3.23648 3.21078 3.06472 3.14457 3.21828 3.38411 3.08953 1.70339 -2.71330 -0.63012 1.23637 -2.25151 -0.38502 -2.69237 -0.77222 1.45652 -2.90652 -0.90240 1.01775 0.41122 2.27193 2.47764 -1.94484 -1.44008 0.42063 0.45195 2.53839 -1.29253 2.36686 -1.82989 0.62238 1.01581 -0.83598 2.82542 0.97363 -1.01473 -2.86652 -0.42761 -2.30637 -2.75142 1.65300 1.24461 -0.63415 -1.48041 2.90037 0.70367 -1.19874 2.55285 0.65044 1.14871 -0.82758 -3.09348 1.21342 -0.80508 -2.78137 0.03624 -1.74744 -2.06204 2.43747 1.91263 0.12896 -3.12217 -1.23973 -1.14441 0.73804 -1.97481 -0.12619 -0.06269 1.78594 1.26899 -3.09937 -0.59038 1.32445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.001584 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.189225e-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 1 1 1 1 2 4 5 5 6 7 7 9 9 9 9 10 13 13 13 15 16 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 27 16 19 18 21 22 20 21 23 24 26 27 0.9855 0.9649 1.8157 1.854 1.7767 0.9652 0.989 1.7357 0.9791 0.9652 0.9824 0.9898 1.7872 0.9648 1.8344 1.7408 0.9652 1.7779 1.8126 0.9896 1.7397 0.9806 1.7898 1.8198 0.9783 0.9846 0.9828 0.965 0.9777 0.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 23 4 4 5 6 6 18 16 16 20 18 18 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 11 11 11 12 20 12 20 20 14 23 27 23 27 27 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 106.4494 105.662 102.207 122.2453 125.8338 91.5732 109.3054 96.2149 105.1052 102.8912 106.711 99.1753 124.5662 95.121 124.1735 106.2444 101.9112 109.1287 118.258 117.458 102.6125 109.731 105.1714 99.8928 104.7145 101.8041 107.1452 101.5808 103.4972 104.8654 98.5528 111.0625 105.1039 96.9751 106.3096 106.0332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 1 9 7 15 17 9 17 13 1 13 1 13 1 9 7 15 17 9 17 13 1 2 5 6 10 11 16 18 20 21 23 26 27 2 5 6 10 11 16 18 20 21 23 26 7 15 17 25 9 19 22 19 19 22 25 25 7 15 17 25 9 19 22 19 19 22 25 4 2 5 2 1 22 4 1 5 1 16 6 4 2 5 2 1 22 4 1 5 1 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.5926 174.5686 169.3006 167.4915 177.6585 179.5748 174.535 179.025 171.8392 174.5563 180.7999 175.4478 176.5459 174.7372 185.0692 179.5601 185.4631 183.9507 175.6008 180.1685 184.395 193.9 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 3 3 6 6 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 4 4 5 5 6 6 18 18 6 6 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 19 19 22 22 22 8 11 8 11 8 11 18 21 18 21 18 21 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 10 26 10 26 10 26 20 21 20 21 16 20 16 20 23 24 23 97.5742 -155.4804 -36.1003 70.845 -129.0266 -22.0813 -154.2195 -44.2155 83.514 -166.482 -51.6915 58.3126 23.5804 130.1446 141.9492 -111.4865 -82.4637 24.1006 25.8853 145.4236 -74.0618 135.6065 -104.8552 35.6594 58.2267 -47.8797 161.8919 55.7854 -58.1118 -164.2183 -24.5041 -132.1528 -157.6516 94.6996 71.3017 -36.3471 -84.796 166.2138 40.3507 -68.6395 146.2904 37.3002 65.8131 -47.3899 -177.2322 69.5648 -46.1117 -159.3147 2.0389 -100.173 -118.172 139.616 109.5681 7.3561 -178.8502 -71.0007 -65.5676 42.2819 -113.1431 -7.2453 -3.5969 102.3008 72.6692 -177.6368 -33.8515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257755442 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4453,-.1235,.7622;2.5958,.7345,.302;3.3039,-.4004,1.0966;-3.3046,-.8826,-1.2577;-2.2828,-.8175,.6187;1.588,-.9658,-.6387;2.5268,2.2136,-.6142;2.3826,1.8488,-1.4937;-.0575,2.5111,.2213;-.0657,1.8822,.9861;1.6278,2.4672,-.3169;-.5012,3.3118,.5173;-1.7693,-1.2238,1.3646;-2.4204,-1.4838,2.0244;-2.9945,-.1394,-.7306;-2.1817,.1805,-1.1983;1.0239,-1.3263,-1.3464;.4997,-2.0232,-.901;-.7229,.7261,-1.8485;-.4993,1.4099,-1.1918;-.0921,-.0083,-1.6715;-.4524,-3.2203,.0453;-.9642,-2.5663,.567;-1.0881,-3.5742,-.5839;.1169,.6623,2.1498;.9543,.301,1.807;-.5587,-.0037,1.9129; 0.000000 0.985153 0.000000 0.962168 1.555885 0.000000 6.141481 6.313716 7.031938 0.000000 4.780978 5.129389 5.622676 2.137593 0.000000 1.845772 2.188997 2.505044 4.932329 4.072666 0.000000 2.713496 1.741269 3.219309 6.633681 5.817245 3.315247 0.000000 2.997128 2.124078 3.552095 6.313562 5.773945 3.047081 0.963029 0.000000 3.673889 3.194192 4.532330 4.924342 4.023712 3.941632 2.732173 3.055176 0.000000 3.221480 2.978086 4.071452 4.813490 3.512709 3.672332 3.064621 3.485013 0.990279 0.000000 2.923050 2.079015 3.609760 6.036186 5.192139 3.448322 0.980182 1.528753 1.769692 2.215468 0.000000 4.532372 4.034851 5.347363 5.348208 4.498416 4.898878 3.413896 3.808035 0.962054 1.566240 2.437606 0.000000 4.397360 4.900890 5.146623 3.057792 0.992534 3.918068 5.847057 5.903366 4.264687 3.562699 5.290733 4.785155 0.000000 5.207534 5.748884 5.899327 3.451894 1.561639 4.840161 6.716185 6.822906 4.979346 4.236995 6.122088 5.380696 0.962687 0.000000 5.640950 5.751685 6.563329 0.962549 1.669459 4.657378 6.002874 5.783495 4.069086 3.951172 5.322725 4.436717 2.658401 3.118846 0.000000 5.034365 5.038096 5.974609 1.547512 2.075509 3.979710 5.161794 4.868628 3.458202 3.484911 4.529698 3.946155 2.951348 3.634876 0.990798 0.000000 2.813078 3.071665 3.467605 4.352092 3.880131 0.974216 3.914794 3.456708 4.284026 4.113693 3.976829 5.226003 3.893890 4.821864 4.235073 3.545194 0.000000 3.187547 3.666849 3.806252 3.987618 3.392063 1.539863 4.705499 4.346128 4.704274 4.374142 4.666636 5.610301 3.304639 4.168452 3.973382 3.483517 0.979211 0.000000 4.192255 3.954585 5.114501 3.098755 3.302041 3.109160 3.781063 3.321240 2.813024 3.131071 3.301987 3.511697 3.901448 4.771202 2.675618 1.687772 2.741498 3.154578 0.000000 3.852240 3.502467 4.793569 3.623525 3.379405 3.210462 3.183785 2.930760 1.845144 2.270297 2.531379 2.556964 3.883876 4.733667 2.973046 2.083726 3.135426 3.587326 0.974118 0.000000 3.517766 3.416378 4.398798 3.354965 3.271005 2.192380 3.593522 3.099160 3.151447 3.261589 3.304757 3.997694 3.675407 4.610605 3.053931 2.150829 1.757331 2.236900 0.984191 1.551581 0.000000 4.301326 4.999857 4.813274 3.911217 3.074531 3.116727 6.232055 6.008517 5.747756 5.202922 6.066865 6.549321 2.731429 3.287101 4.069001 4.012825 2.775622 1.798707 4.385693 4.792895 3.659854 0.000000 4.198823 4.862007 4.815441 3.411985 2.190814 3.244790 6.035674 5.911046 5.169303 4.557601 5.730248 5.896460 1.756869 2.327288 3.419926 3.484718 3.025112 2.143135 4.090551 4.372566 3.509215 0.980720 0.000000 5.119043 5.737695 5.673394 3.551196 3.236180 3.737392 6.823992 6.502485 6.224271 5.769079 6.629173 6.998108 3.128085 3.598323 3.931131 3.958665 3.177284 2.242181 4.497221 5.055421 3.858782 0.961922 1.534869 0.000000 2.822131 3.092701 3.520747 5.069981 3.208231 3.548309 3.981720 4.451618 2.677300 1.695782 3.409622 3.172823 2.780592 3.325495 4.315122 4.089633 4.123206 4.082386 4.086060 3.479185 3.885370 4.452817 3.754673 5.183904 0.000000 1.869485 2.268853 2.552915 5.378834 3.625216 2.826266 3.463132 3.915464 2.902235 2.052910 3.107618 3.584194 3.152593 3.823735 4.714506 4.345182 3.549251 3.597489 4.044332 3.512165 3.645683 4.181163 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0.5675415 0.4980830 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= 1.88D-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 1.15396690e+00 -2.88287989e-01 7.05097113e-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 -0.002611211 -0.000700652 0.000430032 0.000537400 0.001204038 -0.000351132 0.002347393 -0.001306993 0.001106070 -0.001856966 -0.001973552 -0.001744644 -0.000500734 0.000117866 0.000127419 0.002245746 0.001255205 0.002540000 0.002178281 0.000711678 0.000786527 0.000656701 -0.000574309 -0.003456340 0.000829324 -0.000168198 -0.002061549 -0.000209320 -0.000032837 0.001150881 -0.002747820 0.000790526 0.000823440 -0.001383955 0.002326556 0.000442143 0.002256724 0.000234639 0.000804071 -0.001571398 -0.000633464 0.002080605 -0.001723314 0.001224605 0.000792858 0.001017026 0.000537382 -0.000871690 -0.000106835 0.000122492 -0.003009134 -0.000795448 -0.001778168 0.000880039 -0.000821967 0.000452810 -0.002628005 0.000829072 0.002501059 0.002110103 0.001426761 -0.001060507 -0.000135026 0.002744961 -0.001013153 -0.000186152 -0.001449555 0.002231828 0.002136346 -0.001946879 -0.002313093 -0.002273436 -0.000235493 0.001373510 0.002099426 0.003112210 -0.001190720 -0.001260175 -0.002220704 -0.002338545 -0.000332677 0.003456340 0.001583543 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327418923924 -688.327420441989 -0.000001518065 -688.327420423173 0.000000018815 -688.327420472462 -0.000000049289 -688.327420472745 -0.000000000284 -688.327420472808 -0.000000000063 -688.327420473 6 6.859634357202e+02 -2.826391927109e+03 8.527682355120e+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) PT8640.200S Sat Oct 1 10:54:33 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 -0.762046 0.406343 0.346957 0.310235 0.446490 0.367114 -0.689278 0.307193 -0.774772 0.400059 0.392475 0.350839 -0.770903 0.335788 -0.745179 0.427953 -0.757491 0.391737 -0.800687 0.401434 0.400134 -0.716230 0.409447 0.302776 -0.735028 0.361638 0.393002 -0.00000 -19.13015 -19.12919 -19.12874 -19.12522 -19.12264 -19.12259 -19.11441 -19.11105 -19.10995 -1.02838 -1.02377 -1.01699 -1.01146 -1.00982 -1.00838 -0.99690 -0.99435 -0.98799 -0.54817 -0.54205 -0.53757 -0.53149 -0.52952 -0.52757 -0.52519 -0.52131 -0.52026 -0.43691 -0.42836 -0.42649 -0.40728 -0.40095 -0.38735 -0.38567 -0.38453 -0.36718 -0.33066 -0.32870 -0.32758 -0.32486 -0.32318 -0.32212 -0.31801 -0.31495 -0.31073 0.00392 0.03203 0.04766 0.05907 0.06993 0.07286 0.08943 0.10491 0.11048 0.11932 0.12417 0.13034 0.13714 0.14026 0.14744 0.15972 0.16108 0.16388 0.17029 0.17463 0.17715 0.18497 0.20076 0.20358 0.21247 0.21324 0.21809 0.22692 0.23291 0.24587 0.24698 0.25356 0.25893 0.26354 0.26939 0.27565 0.27690 0.28311 0.28400 0.28978 0.29065 0.29447 0.30124 0.30610 0.32349 0.35078 0.36875 0.38062 0.43546 0.45093 0.45656 0.46815 0.47901 0.49724 0.50714 0.51269 0.52712 0.54400 0.55277 0.55935 0.57581 0.58346 0.58851 0.60033 0.60570 0.61257 0.63283 0.64830 0.65750 0.66682 0.67133 0.70518 0.92833 0.93413 0.95912 0.96469 0.97697 0.98563 0.99390 1.00940 1.01982 1.02875 1.04204 1.04661 1.05388 1.05884 1.06446 1.07432 1.07719 1.07955 1.09118 1.09786 1.10533 1.10908 1.11103 1.12207 1.13601 1.13788 1.15375 1.20784 1.23807 1.25266 1.26560 1.27230 1.27722 1.29511 1.30428 1.32005 1.33035 1.34223 1.34741 1.35611 1.36781 1.37855 1.38464 1.39822 1.41549 1.43047 1.43528 1.45472 1.47043 1.47932 1.48470 1.50274 1.53189 1.54653 1.58222 1.59147 1.60070 1.61637 1.64430 1.65018 1.67952 1.68940 1.71013 1.72795 1.74153 1.74479 1.75437 1.78524 1.79257 1.81333 1.83600 1.85794 2.01479 2.01915 2.04061 2.04460 2.05662 2.06472 2.20369 2.24053 2.28357 2.29799 2.31590 2.33302 2.34310 2.35861 2.38505 2.40117 2.43532 2.46904 2.54316 2.55998 2.58430 2.60302 2.60509 2.61480 2.69313 2.70118 2.70514 2.71133 2.73554 2.74974 2.76272 2.78313 2.79994 2.82876 2.86332 2.86915 3.06367 3.06648 3.07406 3.08169 3.08987 3.09793 3.11086 3.11824 3.12466 3.13505 3.14124 3.14603 3.16644 3.17215 3.17615 3.17866 3.19197 3.20065 3.28813 3.30534 3.30948 3.31648 3.31703 3.32880 3.34257 3.35913 3.36340 3.68199 3.69043 3.70978 3.71738 3.72231 3.72662 3.73593 3.75054 3.75966 3.90079 3.90280 3.91641 3.92439 3.92960 3.93584 3.93957 3.94926 3.96069 5.00136 5.00954 5.01468 5.01904 5.02896 5.03885 5.05182 5.05320 5.07351 5.36236 5.37840 5.39379 5.41067 5.43625 5.44678 5.46516 5.49339 5.50777 5.64065 5.65515 5.66073 5.66433 5.67513 5.68098 5.71391 5.75812 5.77582 49.87068 49.88047 49.89927 49.91278 49.92670 49.92946 49.93733 49.94744 49.97591 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 -0.758756 0.411777 0.349745 0.312174 0.426141 0.384387 -0.707716 0.313095 -0.741961 0.386547 0.390994 0.345498 -0.749677 0.338615 -0.735731 0.415013 -0.782531 0.399763 -0.788901 0.396734 0.388865 -0.720031 0.401396 0.308657 -0.753586 0.370262 0.399226 -0.00000 1.02546888e+00 -2.88215357e-01 6.52905395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6065 -0.7326 1.6595 3.1756 -41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973 16.8819 -5.2063 -11.6755 -2.9105 3.3288 -2.6973 105.9265 0.8374 11.2181 -54.1301 3.4437 -24.5741 19.0202 -8.6212 25.5946 -2.2430 -1438.3872 -823.8115 -657.1855 -26.7834 41.3913 -16.9183 -17.9516 58.3800 -10.6358 -359.5122 -225.5572 -246.0354 -12.7066 -50.7616 -6.6679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274205 8.991E-9 1.786E-5 7.7350265,1.378805,-9.1138315,7.6599615,-2.6353114,-0.8639368 C01 [X(H18O9)] -1.0121998 -0.3957088 0.6162841 0.000013517 0.000015037 -0.000029345 0.000001863 -0.000006098 0.000010906 0.000001825 -0.000015210 0.000010318 -0.000013818 -0.000004652 -0.000007759 -0.000038085 0.000014928 -0.000058686 0.000014372 -0.000012251 0.000002528 -0.000003425 0.000026512 -0.000020233 0.000009699 0.000001549 -0.000012489 0.000000174 -0.000031194 0.000003226 0.000004752 0.000040335 -0.000000348 -0.000010445 0.000008527 0.000014719 -0.000002524 0.000013947 0.000012908 0.000025056 0.000005875 0.000026762 0.000001129 -0.000008523 0.000016883 -0.000003398 -0.000030426 0.000041460 0.000044673 0.000005114 -0.000027571 -0.000003322 0.000013217 -0.000006679 0.000008579 -0.000005121 -0.000002945 -0.000042334 0.000008146 0.000000769 0.000011863 0.000004409 -0.000017615 0.000001340 -0.000009738 0.000006979 0.000004978 -0.000001969 -0.000006664 -0.000012394 -0.000001864 0.000013515 0.000004445 -0.000016948 -0.000004095 -0.000008521 0.000003219 -0.000011676 -0.000020551 0.000012731 0.000022180 0.000010551 -0.000029553 0.000022954 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF160 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; Optimization 9Agua-solo CONF160 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/CONF160/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 5 6 7 7 9 9 9 9 10 13 13 13 15 16 17 17 18 19 19 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 10 11 12 20 25 14 23 27 16 19 18 21 22 20 21 23 24 26 27 0.9855 0.9649 1.8157 1.854 1.7767 0.9652 0.989 1.7357 0.9791 0.9652 0.9824 0.9898 1.7872 0.9648 1.8344 1.7408 0.9652 1.7779 1.8126 0.9896 1.7397 0.9806 1.7898 1.8198 0.9783 0.9846 0.9828 0.965 0.9777 0.9799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 6 2 2 8 10 10 10 11 11 12 5 5 5 14 14 23 4 4 5 6 6 18 16 16 20 18 18 23 10 10 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 6 26 6 26 26 8 11 11 11 12 20 12 20 20 14 23 27 23 27 27 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 106.4494 105.662 102.207 122.2453 125.8338 91.5732 109.3054 96.2149 105.1052 102.8912 106.711 99.1753 124.5662 95.121 124.1735 106.2444 101.9112 109.1287 118.258 117.458 102.6125 109.731 105.1714 99.8928 104.7145 101.8041 107.1452 101.5808 103.4972 104.8654 98.5528 111.0625 105.1039 96.9751 106.3096 106.0332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 1 9 7 15 17 9 17 13 1 13 1 13 1 9 7 15 17 9 17 13 1 13 2 5 6 10 11 16 18 20 21 23 26 27 2 5 6 10 11 16 18 20 21 23 26 27 7 15 17 25 9 19 22 19 19 22 25 25 7 15 17 25 9 19 22 19 19 22 25 25 4 2 5 2 1 22 4 1 5 1 16 6 4 2 5 2 1 22 4 1 5 1 16 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.5926 174.5686 169.3006 167.4915 177.6585 179.5748 174.535 179.025 171.8392 174.5563 180.7999 175.4478 176.5459 174.7372 185.0692 179.5601 185.4631 183.9507 175.6008 180.1685 184.395 193.9 177.0441 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 3 3 6 6 26 26 2 2 3 3 26 26 2 2 3 3 6 6 2 2 2 8 8 8 10 10 11 11 12 12 11 11 12 12 20 20 14 14 23 23 27 27 5 5 14 14 27 27 5 5 14 14 23 23 4 4 5 5 6 6 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 7 7 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 9 9 9 9 9 9 19 19 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 19 19 19 19 19 19 19 19 22 22 22 22 8 11 8 11 8 11 18 21 18 21 18 21 10 27 10 27 10 27 10 12 20 10 12 20 16 21 16 21 16 21 26 27 26 27 26 27 4 16 4 16 4 16 18 24 18 24 18 24 10 26 10 26 10 26 20 21 20 21 16 20 16 20 23 24 23 24 97.5742 -155.4804 -36.1003 70.845 -129.0266 -22.0813 -154.2195 -44.2155 83.514 -166.482 -51.6915 58.3126 23.5804 130.1446 141.9492 -111.4865 -82.4637 24.1006 25.8853 145.4236 -74.0618 135.6065 -104.8552 35.6594 58.2267 -47.8797 161.8919 55.7854 -58.1118 -164.2183 -24.5041 -132.1528 -157.6516 94.6996 71.3017 -36.3471 -84.796 166.2138 40.3507 -68.6395 146.2904 37.3002 65.8131 -47.3899 -177.2322 69.5648 -46.1117 -159.3147 2.0389 -100.173 -118.172 139.616 109.5681 7.3561 -178.8502 -71.0007 -65.5676 42.2819 -113.1431 -7.2453 -3.5969 102.3008 72.6692 -177.6368 -33.8515 75.8425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00075 0.00107 0.00119 0.00126 0.00160 0.00201 0.00232 0.00259 0.00291 0.00316 0.00359 0.00389 0.00410 0.00455 0.00493 0.00543 0.00557 0.00646 0.00687 0.00736 0.00834 0.00868 0.00888 0.00985 0.01047 0.01100 0.01105 0.01149 0.01174 0.01208 0.01256 0.01274 0.01320 0.01368 0.01383 0.01444 0.01479 0.01519 0.01549 0.01589 0.01673 0.01769 0.01780 0.01851 0.02003 0.02062 0.02197 0.04118 0.04229 0.04357 0.04516 0.05104 0.05290 0.05463 0.05492 0.06312 0.36665 0.39702 0.40211 0.42135 0.43249 0.43886 0.44313 0.44495 0.44962 0.45651 0.46511 0.47378 0.52618 0.52683 0.52701 0.52707 0.52721 0.52809 Angle between quadratic step and forces= 65.38 degrees. 1 2 3 0.00181018 0.00000213 0.00000000 0.00000174 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.86227 1.82340 3.43112 3.50347 3.35741 1.82401 1.86896 3.28008 1.85016 1.82402 1.85647 1.87036 3.37736 1.82330 3.46643 3.28961 1.82394 3.35972 3.42527 1.87003 3.28747 1.85300 3.38231 3.43888 1.84864 1.86064 1.85726 1.82361 1.84767 1.85168 1.85789 1.84415 1.78385 2.13358 2.19621 1.59825 1.90774 1.67927 1.83443 1.79579 1.86246 1.73094 2.17409 1.66017 2.16724 1.85432 1.77869 1.90465 2.06399 2.05003 1.79093 1.91517 1.83559 1.74346 1.82761 1.77682 1.87004 1.77292 1.80637 1.83025 1.72007 1.93841 1.83441 1.69253 1.85545 1.85063 2.95934 3.01231 3.04680 2.95485 2.92328 3.10073 3.13417 3.04621 3.12458 2.99916 3.04658 3.15555 3.06214 3.08131 3.04974 3.23007 3.13392 3.23694 3.21055 3.06481 3.14453 3.21830 3.38419 3.09000 1.70299 -2.71365 -0.63007 1.23648 -2.25194 -0.38539 -2.69164 -0.77171 1.45759 -2.90566 -0.90219 1.01775 0.41156 2.27145 2.47748 -1.94581 -1.43926 0.42063 0.45178 2.53812 -1.29262 2.36678 -1.83007 0.62237 1.01625 -0.83566 2.82555 0.97364 -1.01424 -2.86615 -0.42768 -2.30650 -2.75154 1.65282 1.24445 -0.63438 -1.47997 2.90098 0.70425 -1.19799 2.55325 0.65101 1.14865 -0.82711 -3.09329 1.21413 -0.80480 -2.78057 0.03559 -1.74835 -2.06249 2.43676 1.91232 0.12839 -3.12152 -1.23920 -1.14437 0.73796 -1.97472 -0.12645 -0.06278 1.78549 1.26832 -3.10035 -0.59082 1.32370 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00001 0.00026 0.00181 0.00211 0.00001 0.00025 -0.00201 0.00001 0.00001 0.00006 -0.00016 0.00001 0.00004 0.00175 0.00148 0.00002 0.00063 0.00034 0.00019 -0.00141 -0.00003 0.00003 0.00074 -0.00007 0.00005 0.00001 0.00000 -0.00008 0.00002 0.00017 0.00118 0.00081 -0.00027 -0.00152 0.00014 -0.00009 -0.00098 0.00013 0.00070 -0.00013 0.00001 -0.00326 0.00172 0.00147 0.00012 -0.00100 0.00048 -0.00028 -0.00041 0.00104 0.00193 0.00020 0.00093 0.00001 0.00074 0.00059 0.00235 -0.00095 -0.00009 0.00035 0.00196 0.00025 -0.00071 0.00249 -0.00016 -0.00128 -0.00057 -0.00026 -0.00037 0.00099 -0.00013 0.00009 -0.00113 -0.00004 -0.00137 -0.00064 -0.00028 -0.00006 0.00074 -0.00048 0.00083 -0.00000 -0.00009 0.00063 -0.00059 0.00022 0.00006 -0.00057 -0.00065 0.00101 0.00059 0.00021 -0.00020 -0.00007 -0.00049 -0.00251 -0.00171 -0.00379 -0.00299 -0.00161 -0.00080 0.00048 0.00283 0.00102 0.00338 -0.00076 0.00159 0.00057 -0.00083 0.00016 0.00035 -0.00105 -0.00007 -0.00303 -0.00238 -0.00213 -0.00149 -0.00347 -0.00282 0.00070 0.00082 0.00413 0.00425 0.00244 0.00256 0.00002 -0.00110 -0.00054 -0.00166 0.00037 -0.00075 0.00021 -0.00197 -0.00027 -0.00245 -0.00021 -0.00240 -0.00039 -0.00032 -0.00058 -0.00051 -0.00097 -0.00090 -0.00251 -0.00215 0.00001 0.00037 -0.00027 0.00194 0.00024 0.00246 0.00146 0.00246 0.00061 0.00161 -0.00013 0.00001 0.00026 0.00181 0.00211 0.00001 0.00025 -0.00201 0.00001 0.00001 0.00006 -0.00016 0.00001 0.00004 0.00175 0.00148 0.00002 0.00063 0.00034 0.00019 -0.00141 -0.00003 0.00003 0.00074 -0.00007 0.00005 0.00001 0.00000 -0.00009 0.00002 0.00017 0.00118 0.00081 -0.00027 -0.00152 0.00014 -0.00009 -0.00098 0.00013 0.00070 -0.00013 0.00001 -0.00326 0.00172 0.00147 0.00012 -0.00100 0.00048 -0.00028 -0.00041 0.00104 0.00193 0.00020 0.00093 0.00001 0.00074 0.00059 0.00235 -0.00095 -0.00009 0.00035 0.00195 0.00025 -0.00071 0.00249 -0.00016 -0.00128 -0.00057 -0.00026 -0.00037 0.00099 -0.00013 0.00009 -0.00113 -0.00004 -0.00137 -0.00064 -0.00028 -0.00006 0.00074 -0.00048 0.00083 -0.00000 -0.00009 0.00063 -0.00059 0.00022 0.00006 -0.00057 -0.00065 0.00101 0.00059 0.00021 -0.00020 -0.00007 -0.00049 -0.00251 -0.00171 -0.00379 -0.00299 -0.00161 -0.00080 0.00048 0.00283 0.00102 0.00338 -0.00076 0.00159 0.00057 -0.00082 0.00016 0.00035 -0.00105 -0.00007 -0.00303 -0.00238 -0.00213 -0.00149 -0.00346 -0.00282 0.00070 0.00082 0.00413 0.00425 0.00244 0.00256 0.00002 -0.00110 -0.00054 -0.00166 0.00037 -0.00075 0.00021 -0.00197 -0.00027 -0.00245 -0.00021 -0.00240 -0.00039 -0.00032 -0.00058 -0.00051 -0.00097 -0.00090 -0.00251 -0.00215 0.00001 0.00037 -0.00027 0.00194 0.00024 0.00246 0.00146 0.00246 0.00061 0.00161 1.86214 1.82341 3.43138 3.50528 3.35952 1.82402 1.86921 3.27807 1.85017 1.82403 1.85652 1.87020 3.37737 1.82334 3.46818 3.29109 1.82395 3.36035 3.42561 1.87022 3.28606 1.85298 3.38234 3.43962 1.84858 1.86069 1.85727 1.82362 1.84758 1.85170 1.85806 1.84533 1.78466 2.13331 2.19469 1.59840 1.90765 1.67829 1.83456 1.79649 1.86233 1.73094 2.17083 1.66189 2.16871 1.85444 1.77768 1.90513 2.06371 2.04962 1.79197 1.91710 1.83578 1.74439 1.82762 1.77755 1.87063 1.77527 1.80542 1.83016 1.72042 1.94036 1.83465 1.69182 1.85794 1.85047 2.95806 3.01174 3.04653 2.95448 2.92427 3.10059 3.13426 3.04508 3.12454 2.99779 3.04594 3.15527 3.06209 3.08205 3.04926 3.23089 3.13391 3.23685 3.21118 3.06422 3.14475 3.21836 3.38362 3.08935 1.70400 -2.71305 -0.62986 1.23627 -2.25201 -0.38588 -2.69415 -0.77341 1.45380 -2.90865 -0.90379 1.01695 0.41203 2.27428 2.47850 -1.94243 -1.44002 0.42223 0.45236 2.53730 -1.29246 2.36713 -1.83112 0.62231 1.01322 -0.83804 2.82342 0.97215 -1.01771 -2.86897 -0.42698 -2.30568 -2.74741 1.65707 1.24689 -0.63181 -1.47995 2.89987 0.70372 -1.19964 2.55362 0.65026 1.14887 -0.82908 -3.09356 1.21168 -0.80501 -2.78296 0.03520 -1.74867 -2.06307 2.43625 1.91135 0.12748 -3.12403 -1.24135 -1.14436 0.73833 -1.97499 -0.12451 -0.06253 1.78795 1.26978 -3.09788 -0.59021 1.32531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000010 0.009306 0.001809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.209083e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 599.3470288371 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) -0.0248525398 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985471 0.000000 0.964901 1.562276 0.000000 6.307895 6.535977 7.181967 0.000000 4.983891 5.372608 5.796239 2.252932 0.000000 1.815672 2.287772 2.469247 5.046941 4.196182 0.000000 2.749720 1.776665 3.256833 6.984246 6.129069 3.604342 0.000000 3.209755 2.285191 3.716631 6.980109 6.418369 3.658875 0.965227 0.000000 3.688059 3.228812 4.564411 5.047116 4.150697 3.958509 2.754513 3.190134 0.000000 3.247867 3.017062 4.107946 4.922839 3.614348 3.650086 3.067092 3.656525 0.989754 0.000000 2.955535 2.121214 3.659398 6.283291 5.434865 3.612803 0.982399 1.546279 1.787220 2.227792 0.000000 4.574476 4.097716 5.416153 5.378855 4.529358 4.909046 3.435862 3.887216 0.964847 1.568353 2.466127 0.000000 4.626297 5.147546 5.342754 3.179828 0.989010 4.048229 6.123014 6.515713 4.362964 3.641290 5.505787 4.794339 0.000000 5.437155 5.978197 6.099992 3.611579 1.563260 4.974946 6.944796 7.390650 5.049504 4.293361 6.297191 5.353452 0.965186 0.000000 5.783527 5.951342 6.690357 0.965227 1.735743 4.738575 6.318296 6.399029 4.193117 4.054337 5.554155 4.470228 2.718421 3.199660 0.000000 5.135909 5.211388 6.066069 1.552699 2.140624 4.047650 5.484827 5.489895 3.558233 3.550585 4.757283 3.961875 3.004932 3.698282 0.989577 0.000000 2.789445 3.180120 3.433182 4.429816 3.962707 0.979062 4.266905 4.169223 4.310526 4.088596 4.179754 5.231652 3.977263 4.919116 4.279225 3.588070 0.000000 3.190431 3.776715 3.781411 4.089893 3.456923 1.551702 5.018881 5.033245 4.722645 4.338768 4.849470 5.594055 3.368739 4.257835 4.021178 3.528481 0.980567 0.000000 4.173966 4.022376 5.104607 3.162359 3.394608 3.126164 4.061176 3.891995 2.807976 3.086736 3.459060 3.461785 3.973302 4.844351 2.725842 1.739654 2.774356 3.198596 0.000000 3.840320 3.563567 4.795087 3.706842 3.476598 3.229573 3.414750 3.405951 1.834354 2.218890 2.672875 2.506802 3.953358 4.790810 3.049899 2.160248 3.170182 3.620047 0.978260 0.000000 3.496968 3.498454 4.383547 3.422721 3.364027 2.208857 3.910308 3.757211 3.149213 3.214323 3.481844 3.960552 3.756848 4.697112 3.096325 2.189843 1.789843 2.280310 0.984608 1.555848 0.000000 4.377210 5.141226 4.846032 4.042466 3.097160 3.162445 6.518246 6.679750 5.779719 5.185506 6.246452 6.526266 2.752433 3.359121 4.119391 4.059341 2.798903 1.819777 4.448156 4.837023 3.720373 0.000000 4.358439 5.066848 4.934572 3.536579 2.205639 3.343736 6.341372 6.590814 5.237653 4.585106 5.942880 5.897166 1.777885 2.391088 3.469244 3.533410 3.084286 2.193059 4.163855 4.435709 3.586967 0.982821 0.000000 5.238433 5.949894 5.732032 3.786996 3.331043 3.851353 7.232548 7.311021 6.377548 5.858029 6.927856 7.091551 3.189069 3.695402 4.087187 4.130519 3.286801 2.346292 4.705920 5.239116 4.052635 0.965014 1.546434 0.000000 2.811776 3.097315 3.502802 5.141798 3.239323 3.393568 3.970364 4.657452 2.717149 1.740789 3.434551 3.234749 2.791552 3.348952 4.375192 4.096390 3.951814 3.883408 3.992670 3.405860 3.755299 4.270155 3.639502 5.081406 0.000000 1.853957 2.276167 2.542193 5.430529 3.681460 2.630333 3.472027 4.126765 2.933402 2.097550 3.144685 3.648820 3.219344 3.906767 4.756051 4.333991 3.341355 3.373842 3.922417 3.419483 3.485581 4.009123 3.584750 4.884964 0.977745 0.000000 3.284106 3.703637 4.008533 4.367941 2.332049 3.374959 4.656380 5.224007 3.138854 2.224529 4.077570 3.645320 1.812577 2.414617 3.660323 3.526703 3.724389 3.453527 3.775433 3.374902 3.522511 3.549660 2.802435 4.294874 0.979868 1.563761 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7733,1.8714,.3419;-2.513,1.2768,.0766;-2.1702,2.7269,.5458;3.0868,-1.8695,-1.1327;2.358,-.885,.7582;-.5019,1.6739,-.9391;-3.6116,-.0518,-.3532;-3.6683,-.1208,-1.3143;-1.6811,-1.8111,.5217;-1.2175,-1.2205,1.1665;-3.0109,-.7793,-.0793;-1.8038,-2.6607,.9622;2.2529,-.1441,1.4048;2.8705,-.3241,2.1244;2.3744,-2.0676,-.5122;1.5418,-1.8196,-.9861;.1852,1.4453,-1.598;1.034,1.6678,-1.1602;.017,-1.3233,-1.6607;-.6015,-1.5542,-.9389;.0679,-.3401,-1.645;2.5614,2.0387,-.2432;2.5446,1.2802,.3816;3.3404,1.8938,-.7939;-.4544,.07,2.0512;-.8202,.8078,1.5241;.4996,.0275,1.8316; 0.8916818 0.5675415 0.4980830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.88D-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 -688.327420472816 -688.327420473 1 6.859634452062e+02 -2.826391946929e+03 8.527682458457e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D+01 1.07D+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= 1.42D+00 1.56D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.33D-02 1.56D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.19D-05 7.70D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.62D-08 2.11D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.06D-11 6.88D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 5.46D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.791 0.614 99.520 1.862 0.081 95.729 94.101 0.094 92.093 1.211 -0.391 89.286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3977.300S Sat Oct 1 11:03:22 2022 -19.13015 -19.12919 -19.12874 -19.12522 -19.12264 -19.12259 -19.11441 -19.11105 -19.10995 -1.02838 -1.02377 -1.01699 -1.01146 -1.00982 -1.00838 -0.99690 -0.99435 -0.98799 -0.54817 -0.54205 -0.53757 -0.53149 -0.52952 -0.52757 -0.52519 -0.52131 -0.52026 -0.43691 -0.42836 -0.42649 -0.40728 -0.40095 -0.38735 -0.38567 -0.38453 -0.36718 -0.33066 -0.32870 -0.32758 -0.32486 -0.32318 -0.32212 -0.31801 -0.31495 -0.31073 0.00392 0.03203 0.04766 0.05907 0.06993 0.07286 0.08943 0.10491 0.11048 0.11932 0.12417 0.13034 0.13714 0.14026 0.14744 0.15972 0.16108 0.16388 0.17029 0.17463 0.17715 0.18497 0.20076 0.20358 0.21247 0.21324 0.21809 0.22692 0.23291 0.24587 0.24698 0.25356 0.25893 0.26354 0.26939 0.27565 0.27690 0.28311 0.28400 0.28978 0.29065 0.29447 0.30124 0.30610 0.32349 0.35078 0.36875 0.38062 0.43546 0.45093 0.45656 0.46815 0.47901 0.49724 0.50714 0.51269 0.52712 0.54400 0.55277 0.55935 0.57581 0.58346 0.58851 0.60033 0.60570 0.61257 0.63283 0.64830 0.65750 0.66682 0.67133 0.70518 0.92833 0.93413 0.95912 0.96469 0.97697 0.98563 0.99390 1.00940 1.01982 1.02875 1.04204 1.04661 1.05388 1.05884 1.06446 1.07432 1.07719 1.07955 1.09118 1.09786 1.10533 1.10908 1.11103 1.12207 1.13601 1.13788 1.15375 1.20784 1.23807 1.25266 1.26560 1.27230 1.27722 1.29511 1.30428 1.32005 1.33035 1.34223 1.34741 1.35611 1.36781 1.37855 1.38464 1.39822 1.41549 1.43047 1.43528 1.45472 1.47043 1.47932 1.48470 1.50274 1.53189 1.54653 1.58222 1.59147 1.60070 1.61637 1.64430 1.65018 1.67952 1.68940 1.71013 1.72795 1.74153 1.74479 1.75437 1.78524 1.79257 1.81333 1.83600 1.85794 2.01479 2.01915 2.04061 2.04460 2.05662 2.06472 2.20369 2.24053 2.28357 2.29799 2.31590 2.33302 2.34310 2.35861 2.38505 2.40117 2.43532 2.46904 2.54316 2.55998 2.58430 2.60302 2.60509 2.61480 2.69313 2.70118 2.70514 2.71133 2.73554 2.74974 2.76272 2.78313 2.79994 2.82876 2.86332 2.86915 3.06367 3.06648 3.07406 3.08169 3.08987 3.09793 3.11086 3.11824 3.12466 3.13505 3.14124 3.14603 3.16644 3.17215 3.17615 3.17866 3.19197 3.20065 3.28813 3.30534 3.30948 3.31648 3.31703 3.32880 3.34257 3.35913 3.36340 3.68199 3.69043 3.70978 3.71738 3.72231 3.72662 3.73593 3.75054 3.75966 3.90079 3.90280 3.91641 3.92439 3.92960 3.93584 3.93957 3.94926 3.96069 5.00136 5.00954 5.01468 5.01904 5.02896 5.03885 5.05182 5.05320 5.07351 5.36236 5.37840 5.39379 5.41067 5.43625 5.44678 5.46516 5.49339 5.50777 5.64065 5.65515 5.66073 5.66433 5.67513 5.68098 5.71391 5.75812 5.77582 49.87068 49.88047 49.89926 49.91278 49.92670 49.92946 49.93733 49.94744 49.97591 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 -0.758756 0.411777 0.349745 0.312174 0.426141 0.384387 -0.707717 0.313096 -0.741961 0.386547 0.390994 0.345498 -0.749677 0.338615 -0.735731 0.415014 -0.782531 0.399763 -0.788901 0.396734 0.388865 -0.720031 0.401396 0.308657 -0.753586 0.370261 0.399226 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 0.002766 -0.003627 -0.009916 0.015079 -0.008543 0.001618 -0.003302 -0.009977 0.015902 0.00000 1.02546900e+00 -2.88215617e-01 6.52905405e-01 1.01790704e+02 6.14413119e-01 9.95204921e+01 1.86199431e+00 8.11602534e-02 9.57290376e+01 -0.0005 0.0008 0.0010 3.4189 10.0885 12.7489 30.6668 32.9572 47.3102 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 29.8428 32.6446 47.2226 49.7067 59.4848 59.6804 74.0398 77.4892 88.1540 175.9471 177.7777 187.6147 193.5427 201.5794 208.2911 215.4122 220.7638 231.3629 239.1728 244.1380 254.7935 257.9039 265.5937 285.3279 303.4667 312.0476 315.3603 393.5973 405.4211 432.8739 451.5055 478.5985 486.6771 528.4014 590.3242 592.8711 621.4509 657.1374 691.9850 699.0823 717.2910 734.0573 750.3871 772.2509 802.5174 838.6142 870.3441 878.8183 1594.3439 1600.1900 1605.1930 1613.9165 1619.6441 1625.3670 1634.8835 1645.9618 1657.6826 3256.2225 3280.8900 3324.0114 3368.9157 3393.6500 3430.6884 3458.3166 3489.3340 3499.4718 3524.3634 3539.7922 3563.2300 3826.7009 3829.1583 3830.1061 3831.2660 3832.3090 3834.7014 5.2088 5.7999 5.3706 5.7775 6.1311 6.5729 6.6746 6.8584 7.3697 4.0021 4.6894 3.9196 3.2111 5.0563 3.8702 4.2080 2.5785 1.7408 3.7553 4.7422 4.9725 1.6999 4.0154 1.4931 1.0847 1.1080 1.2272 1.0818 1.0393 1.0790 1.0412 1.0895 1.0864 1.0463 1.0389 1.0421 1.0403 1.0516 1.0475 1.0610 1.0564 1.0407 1.0402 1.0512 1.0356 1.0295 1.0381 1.0332 1.0784 1.0763 1.0726 1.0726 1.0719 1.0673 1.0677 1.0699 1.0656 1.0668 1.0668 1.0656 1.0654 1.0639 1.0650 1.0640 1.0576 1.0529 1.0798 1.0703 1.0770 1.0661 1.0668 1.0667 1.0673 1.0675 1.0670 0.0027 0.0036 0.0071 0.0084 0.0128 0.0138 0.0216 0.0243 0.0337 0.0730 0.0873 0.0813 0.0709 0.1211 0.0989 0.1150 0.0740 0.0549 0.1266 0.1665 0.1902 0.0666 0.1669 0.0716 0.0589 0.0636 0.0719 0.0987 0.1006 0.1191 0.1251 0.1470 0.1516 0.1721 0.2133 0.2158 0.2367 0.2676 0.2955 0.3055 0.3202 0.3304 0.3451 0.3694 0.3930 0.4266 0.4633 0.4701 1.6151 1.6238 1.6283 1.6461 1.6567 1.6613 1.6814 1.7077 1.7252 6.6641 6.7658 6.9373 7.1242 7.2192 7.3854 7.4973 7.5870 7.5972 7.9025 7.9013 8.0567 9.1981 9.2159 9.2196 9.2303 9.2373 9.2441 2.6919 3.9169 2.1226 6.5118 0.4818 6.7598 2.7348 0.8134 4.9283 12.9777 12.4737 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; 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 CONF160 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 45 599.3470288371 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) -0.0248525398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985471 0.000000 0.964901 1.562276 0.000000 6.307895 6.535977 7.181967 0.000000 4.983891 5.372608 5.796239 2.252932 0.000000 1.815672 2.287772 2.469247 5.046941 4.196182 0.000000 2.749720 1.776665 3.256833 6.984246 6.129069 3.604342 0.000000 3.209755 2.285191 3.716631 6.980109 6.418369 3.658875 0.965227 0.000000 3.688059 3.228812 4.564411 5.047116 4.150697 3.958509 2.754513 3.190134 0.000000 3.247867 3.017062 4.107946 4.922839 3.614348 3.650086 3.067092 3.656525 0.989754 0.000000 2.955535 2.121214 3.659398 6.283291 5.434865 3.612803 0.982399 1.546279 1.787220 2.227792 0.000000 4.574476 4.097716 5.416153 5.378855 4.529358 4.909046 3.435862 3.887216 0.964847 1.568353 2.466127 0.000000 4.626297 5.147546 5.342754 3.179828 0.989010 4.048229 6.123014 6.515713 4.362964 3.641290 5.505787 4.794339 0.000000 5.437155 5.978197 6.099992 3.611579 1.563260 4.974946 6.944796 7.390650 5.049504 4.293361 6.297191 5.353452 0.965186 0.000000 5.783527 5.951342 6.690357 0.965227 1.735743 4.738575 6.318296 6.399029 4.193117 4.054337 5.554155 4.470228 2.718421 3.199660 0.000000 5.135909 5.211388 6.066069 1.552699 2.140624 4.047650 5.484827 5.489895 3.558233 3.550585 4.757283 3.961875 3.004932 3.698282 0.989577 0.000000 2.789445 3.180120 3.433182 4.429816 3.962707 0.979062 4.266905 4.169223 4.310526 4.088596 4.179754 5.231652 3.977263 4.919116 4.279225 3.588070 0.000000 3.190431 3.776715 3.781411 4.089893 3.456923 1.551702 5.018881 5.033245 4.722645 4.338768 4.849470 5.594055 3.368739 4.257835 4.021178 3.528481 0.980567 0.000000 4.173966 4.022376 5.104607 3.162359 3.394608 3.126164 4.061176 3.891995 2.807976 3.086736 3.459060 3.461785 3.973302 4.844351 2.725842 1.739654 2.774356 3.198596 0.000000 3.840320 3.563567 4.795087 3.706842 3.476598 3.229573 3.414750 3.405951 1.834354 2.218890 2.672875 2.506802 3.953358 4.790810 3.049899 2.160248 3.170182 3.620047 0.978260 0.000000 3.496968 3.498454 4.383547 3.422721 3.364027 2.208857 3.910308 3.757211 3.149213 3.214323 3.481844 3.960552 3.756848 4.697112 3.096325 2.189843 1.789843 2.280310 0.984608 1.555848 0.000000 4.377210 5.141226 4.846032 4.042466 3.097160 3.162445 6.518246 6.679750 5.779719 5.185506 6.246452 6.526266 2.752433 3.359121 4.119391 4.059341 2.798903 1.819777 4.448156 4.837023 3.720373 0.000000 4.358439 5.066848 4.934572 3.536579 2.205639 3.343736 6.341372 6.590814 5.237653 4.585106 5.942880 5.897166 1.777885 2.391088 3.469244 3.533410 3.084286 2.193059 4.163855 4.435709 3.586967 0.982821 0.000000 5.238433 5.949894 5.732032 3.786996 3.331043 3.851353 7.232548 7.311021 6.377548 5.858029 6.927856 7.091551 3.189069 3.695402 4.087187 4.130519 3.286801 2.346292 4.705920 5.239116 4.052635 0.965014 1.546434 0.000000 2.811776 3.097315 3.502802 5.141798 3.239323 3.393568 3.970364 4.657452 2.717149 1.740789 3.434551 3.234749 2.791552 3.348952 4.375192 4.096390 3.951814 3.883408 3.992670 3.405860 3.755299 4.270155 3.639502 5.081406 0.000000 1.853957 2.276167 2.542193 5.430529 3.681460 2.630333 3.472027 4.126765 2.933402 2.097550 3.144685 3.648820 3.219344 3.906767 4.756051 4.333991 3.341355 3.373842 3.922417 3.419483 3.485581 4.009123 3.584750 4.884964 0.977745 0.000000 3.284106 3.703637 4.008533 4.367941 2.332049 3.374959 4.656380 5.224007 3.138854 2.224529 4.077570 3.645320 1.812577 2.414617 3.660323 3.526703 3.724389 3.453527 3.775433 3.374902 3.522511 3.549660 2.802435 4.294874 0.979868 1.563761 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7733,1.8714,.3419;-2.513,1.2768,.0766;-2.1702,2.7269,.5458;3.0868,-1.8695,-1.1327;2.358,-.885,.7582;-.5019,1.6739,-.9391;-3.6116,-.0518,-.3532;-3.6683,-.1208,-1.3143;-1.6811,-1.8111,.5217;-1.2175,-1.2205,1.1665;-3.0109,-.7793,-.0793;-1.8038,-2.6607,.9622;2.2529,-.1441,1.4048;2.8705,-.3241,2.1244;2.3744,-2.0676,-.5122;1.5418,-1.8196,-.9861;.1852,1.4453,-1.598;1.034,1.6678,-1.1602;.017,-1.3233,-1.6607;-.6015,-1.5542,-.9389;.0679,-.3401,-1.645;2.5614,2.0387,-.2432;2.5446,1.2802,.3816;3.3404,1.8938,-.7939;-.4544,.07,2.0512;-.8202,.8078,1.5241;.4996,.0275,1.8316; 0.8916818 0.5675415 0.4980830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.88D-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 -688.327420472799 -688.327420473 1 6.859634311965e+02 -2.826391942895e+03 8.527682558220e+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. PT63.900S Sat Oct 1 11:03:31 2022 -19.13015 -19.12919 -19.12874 -19.12522 -19.12264 -19.12259 -19.11441 -19.11105 -19.10995 -1.02838 -1.02377 -1.01699 -1.01146 -1.00982 -1.00838 -0.99690 -0.99435 -0.98799 -0.54817 -0.54205 -0.53757 -0.53149 -0.52952 -0.52757 -0.52519 -0.52131 -0.52026 -0.43691 -0.42836 -0.42649 -0.40728 -0.40095 -0.38735 -0.38567 -0.38453 -0.36718 -0.33066 -0.32870 -0.32758 -0.32486 -0.32318 -0.32212 -0.31801 -0.31495 -0.31073 0.00392 0.03203 0.04766 0.05907 0.06993 0.07286 0.08943 0.10491 0.11048 0.11932 0.12417 0.13034 0.13714 0.14026 0.14744 0.15972 0.16108 0.16388 0.17029 0.17463 0.17715 0.18497 0.20076 0.20358 0.21247 0.21324 0.21809 0.22692 0.23291 0.24587 0.24698 0.25356 0.25893 0.26354 0.26939 0.27565 0.27690 0.28311 0.28400 0.28978 0.29065 0.29447 0.30124 0.30610 0.32349 0.35078 0.36875 0.38062 0.43546 0.45093 0.45656 0.46815 0.47901 0.49724 0.50714 0.51269 0.52712 0.54400 0.55277 0.55935 0.57581 0.58346 0.58851 0.60033 0.60570 0.61257 0.63283 0.64830 0.65750 0.66682 0.67133 0.70518 0.92833 0.93413 0.95912 0.96469 0.97697 0.98563 0.99390 1.00941 1.01982 1.02875 1.04204 1.04661 1.05388 1.05884 1.06446 1.07432 1.07719 1.07955 1.09118 1.09786 1.10533 1.10908 1.11103 1.12207 1.13601 1.13788 1.15375 1.20784 1.23807 1.25266 1.26560 1.27230 1.27722 1.29511 1.30428 1.32005 1.33035 1.34223 1.34741 1.35611 1.36781 1.37855 1.38464 1.39822 1.41549 1.43047 1.43528 1.45472 1.47043 1.47932 1.48470 1.50274 1.53189 1.54653 1.58222 1.59147 1.60070 1.61637 1.64430 1.65018 1.67952 1.68940 1.71013 1.72795 1.74153 1.74479 1.75437 1.78524 1.79257 1.81333 1.83600 1.85794 2.01479 2.01915 2.04061 2.04460 2.05662 2.06472 2.20369 2.24053 2.28357 2.29799 2.31590 2.33302 2.34310 2.35861 2.38505 2.40117 2.43532 2.46904 2.54316 2.55998 2.58430 2.60302 2.60510 2.61480 2.69313 2.70118 2.70514 2.71133 2.73554 2.74974 2.76272 2.78313 2.79994 2.82876 2.86332 2.86915 3.06367 3.06648 3.07406 3.08169 3.08987 3.09793 3.11086 3.11824 3.12466 3.13505 3.14124 3.14603 3.16644 3.17215 3.17615 3.17866 3.19197 3.20065 3.28813 3.30534 3.30948 3.31648 3.31703 3.32880 3.34257 3.35913 3.36340 3.68199 3.69043 3.70978 3.71738 3.72231 3.72663 3.73593 3.75055 3.75966 3.90079 3.90280 3.91641 3.92439 3.92960 3.93584 3.93957 3.94926 3.96069 5.00136 5.00954 5.01468 5.01904 5.02896 5.03885 5.05182 5.05320 5.07351 5.36236 5.37840 5.39379 5.41067 5.43625 5.44678 5.46516 5.49339 5.50777 5.64065 5.65515 5.66073 5.66433 5.67513 5.68098 5.71391 5.75812 5.77582 49.87068 49.88047 49.89927 49.91278 49.92670 49.92946 49.93733 49.94744 49.97591 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 -0.758756 0.411777 0.349744 0.312174 0.426140 0.384387 -0.707716 0.313095 -0.741961 0.386547 0.390994 0.345498 -0.749677 0.338615 -0.735731 0.415013 -0.782531 0.399763 -0.788901 0.396734 0.388865 -0.720031 0.401396 0.308657 -0.753586 0.370262 0.399226 -0.00000 2.6065 -0.7326 1.6595 3.1756 -41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973 16.8819 -5.2063 -11.6755 -2.9105 3.3288 -2.6973 105.9265 0.8374 11.2181 -54.1301 3.4437 -24.5741 19.0202 -8.6212 25.5946 -2.2430 -1438.3873 -823.8115 -657.1855 -26.7835 41.3913 -16.9183 -17.9516 58.3800 -10.6358 -359.5123 -225.5573 -246.0354 -12.7066 -50.7616 -6.6679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF160 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274205 RMSD=2.352e-09 Dipole=-1.0121997,-0.3957088,0.6162841 Quadrupole=7.7350259,1.3788055,-9.1138314,7.6599604,-2.6353106,-0.8639377 PG=C01 [X(H18O9)] 0 2.522509387 -0.1094557977 0.6245925059 0 2.6947916161 0.7846981383 0.2478150273 0 3.3675216847 -0.4316377702 0.9610239955 0 -3.4143510611 -0.8954834896 -1.356667933 0 -2.4052968699 -0.8543211776 0.6572378455 0 1.5809778226 -1.0031756931 -0.644836374 0 2.6558398429 2.4299227121 -0.4217055715 0 2.746261265 2.3860035903 -1.3816841615 0 -0.0296535224 2.5163642841 0.1849221744 0 -0.0389196573 1.8640911666 0.9292793852 0 1.6994374455 2.5872885682 -0.2615850849 0 -0.5519654858 3.2744316452 0.4738057896 0 -1.8955215464 -1.2301427744 1.4168611264 0 -2.5416403669 -1.4189907475 2.1085619112 0 -3.084031617 -0.1847888471 -0.793227218 0 -2.2583970287 0.1341001468 -1.2358322115 0 0.9872220892 -1.3934401958 -1.3184162652 0 0.4684192588 -2.0685245702 -0.8319833055 0 -0.7371855572 0.714187815 -1.8488648377 0 -0.5078633198 1.3990562985 -1.1890469458 0 -0.1176591551 -0.0291842025 -1.6670987929 0 -0.4977554761 -3.2443361349 0.1657955703 0 -1.0551928699 -2.5984689188 0.653706213 0 -1.1138205933 -3.7424412537 -0.3852106288 0 0.1764896491 0.53591519 2.0337669653 0 0.9919340637 0.17735575 1.630690966 0 -0.532379184 -0.1091628627 1.8299991344 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; 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 CONF160 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 45 599.3470288371 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) -0.0248525398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985471 0.000000 0.964901 1.562276 0.000000 6.307895 6.535977 7.181967 0.000000 4.983891 5.372608 5.796239 2.252932 0.000000 1.815672 2.287772 2.469247 5.046941 4.196182 0.000000 2.749720 1.776665 3.256833 6.984246 6.129069 3.604342 0.000000 3.209755 2.285191 3.716631 6.980109 6.418369 3.658875 0.965227 0.000000 3.688059 3.228812 4.564411 5.047116 4.150697 3.958509 2.754513 3.190134 0.000000 3.247867 3.017062 4.107946 4.922839 3.614348 3.650086 3.067092 3.656525 0.989754 0.000000 2.955535 2.121214 3.659398 6.283291 5.434865 3.612803 0.982399 1.546279 1.787220 2.227792 0.000000 4.574476 4.097716 5.416153 5.378855 4.529358 4.909046 3.435862 3.887216 0.964847 1.568353 2.466127 0.000000 4.626297 5.147546 5.342754 3.179828 0.989010 4.048229 6.123014 6.515713 4.362964 3.641290 5.505787 4.794339 0.000000 5.437155 5.978197 6.099992 3.611579 1.563260 4.974946 6.944796 7.390650 5.049504 4.293361 6.297191 5.353452 0.965186 0.000000 5.783527 5.951342 6.690357 0.965227 1.735743 4.738575 6.318296 6.399029 4.193117 4.054337 5.554155 4.470228 2.718421 3.199660 0.000000 5.135909 5.211388 6.066069 1.552699 2.140624 4.047650 5.484827 5.489895 3.558233 3.550585 4.757283 3.961875 3.004932 3.698282 0.989577 0.000000 2.789445 3.180120 3.433182 4.429816 3.962707 0.979062 4.266905 4.169223 4.310526 4.088596 4.179754 5.231652 3.977263 4.919116 4.279225 3.588070 0.000000 3.190431 3.776715 3.781411 4.089893 3.456923 1.551702 5.018881 5.033245 4.722645 4.338768 4.849470 5.594055 3.368739 4.257835 4.021178 3.528481 0.980567 0.000000 4.173966 4.022376 5.104607 3.162359 3.394608 3.126164 4.061176 3.891995 2.807976 3.086736 3.459060 3.461785 3.973302 4.844351 2.725842 1.739654 2.774356 3.198596 0.000000 3.840320 3.563567 4.795087 3.706842 3.476598 3.229573 3.414750 3.405951 1.834354 2.218890 2.672875 2.506802 3.953358 4.790810 3.049899 2.160248 3.170182 3.620047 0.978260 0.000000 3.496968 3.498454 4.383547 3.422721 3.364027 2.208857 3.910308 3.757211 3.149213 3.214323 3.481844 3.960552 3.756848 4.697112 3.096325 2.189843 1.789843 2.280310 0.984608 1.555848 0.000000 4.377210 5.141226 4.846032 4.042466 3.097160 3.162445 6.518246 6.679750 5.779719 5.185506 6.246452 6.526266 2.752433 3.359121 4.119391 4.059341 2.798903 1.819777 4.448156 4.837023 3.720373 0.000000 4.358439 5.066848 4.934572 3.536579 2.205639 3.343736 6.341372 6.590814 5.237653 4.585106 5.942880 5.897166 1.777885 2.391088 3.469244 3.533410 3.084286 2.193059 4.163855 4.435709 3.586967 0.982821 0.000000 5.238433 5.949894 5.732032 3.786996 3.331043 3.851353 7.232548 7.311021 6.377548 5.858029 6.927856 7.091551 3.189069 3.695402 4.087187 4.130519 3.286801 2.346292 4.705920 5.239116 4.052635 0.965014 1.546434 0.000000 2.811776 3.097315 3.502802 5.141798 3.239323 3.393568 3.970364 4.657452 2.717149 1.740789 3.434551 3.234749 2.791552 3.348952 4.375192 4.096390 3.951814 3.883408 3.992670 3.405860 3.755299 4.270155 3.639502 5.081406 0.000000 1.853957 2.276167 2.542193 5.430529 3.681460 2.630333 3.472027 4.126765 2.933402 2.097550 3.144685 3.648820 3.219344 3.906767 4.756051 4.333991 3.341355 3.373842 3.922417 3.419483 3.485581 4.009123 3.584750 4.884964 0.977745 0.000000 3.284106 3.703637 4.008533 4.367941 2.332049 3.374959 4.656380 5.224007 3.138854 2.224529 4.077570 3.645320 1.812577 2.414617 3.660323 3.526703 3.724389 3.453527 3.775433 3.374902 3.522511 3.549660 2.802435 4.294874 0.979868 1.563761 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7733,1.8714,.3419;-2.513,1.2768,.0766;-2.1702,2.7269,.5458;3.0868,-1.8695,-1.1327;2.358,-.885,.7582;-.5019,1.6739,-.9391;-3.6116,-.0518,-.3532;-3.6683,-.1208,-1.3143;-1.6811,-1.8111,.5217;-1.2175,-1.2205,1.1665;-3.0109,-.7793,-.0793;-1.8038,-2.6607,.9622;2.2529,-.1441,1.4048;2.8705,-.3241,2.1244;2.3744,-2.0676,-.5122;1.5418,-1.8196,-.9861;.1852,1.4453,-1.598;1.034,1.6678,-1.1602;.017,-1.3233,-1.6607;-.6015,-1.5542,-.9389;.0679,-.3401,-1.645;2.5614,2.0387,-.2432;2.5446,1.2802,.3816;3.3404,1.8938,-.7939;-.4544,.07,2.0512;-.8202,.8078,1.5241;.4996,.0275,1.8316; 0.8916818 0.5675415 0.4980830 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 1.88D-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 -688.327420472800 -688.327420473 1 6.859634311965e+02 -2.826391942895e+03 8.527682558220e+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 7.7036 160.94 0.0110 0.000 45 46 0.69445 -688.044318211 2 Singlet-A 7.8091 158.77 0.0537 0.000 44 46 0.69172 3 Singlet-A 7.8874 157.19 0.0244 0.000 43 46 0.69102 4 Singlet-A 7.9847 155.28 0.0801 0.000 41 46 0.17426 42 46 0.62938 42 47 0.16046 5 Singlet-A 8.0068 154.85 0.0214 0.000 41 46 0.63694 41 47 0.15943 42 46 -0.18404 6 Singlet-A 8.0761 153.52 0.1062 0.000 40 46 0.63035 40 47 -0.23743 7 Singlet-A 8.1156 152.77 0.0472 0.000 37 46 -0.10410 39 46 0.65199 8 Singlet-A 8.1646 151.86 0.1013 0.000 37 46 0.13228 37 47 0.10021 38 46 0.64864 9 Singlet-A 8.2145 150.93 0.1917 0.000 37 46 0.64152 38 46 -0.12160 38 47 0.11704 39 46 0.10573 39 47 -0.12482 10 Singlet-A 8.5927 144.29 0.0004 0.000 45 47 0.68845 11 Singlet-A 8.7175 142.22 0.0021 0.000 44 47 0.68394 12 Singlet-A 8.8047 140.82 0.0107 0.000 43 47 0.69556 13 Singlet-A 8.8526 140.05 0.0058 0.000 42 46 -0.21107 42 47 0.61893 42 50 0.12915 14 Singlet-A 8.9091 139.17 0.0119 0.000 41 46 -0.17943 41 47 0.60752 41 50 -0.10942 45 48 0.15044 15 Singlet-A 8.9143 139.09 0.0186 0.000 40 46 0.26890 40 47 0.60897 40 51 -0.15357 16 Singlet-A 8.9706 138.21 0.0088 0.000 39 47 -0.14538 41 47 -0.16953 45 48 0.63801 17 Singlet-A 9.0037 137.70 0.0315 0.000 37 46 0.17865 37 47 0.13609 38 47 -0.16910 39 47 0.55821 39 48 -0.10943 45 48 0.16021 18 Singlet-A 9.0502 137.00 0.0111 0.000 36 46 0.12872 38 46 0.10158 38 47 0.43029 38 48 0.12943 39 47 0.20736 43 48 0.15905 44 48 -0.34877 19 Singlet-A 9.0777 136.58 0.0084 0.000 37 47 0.52201 38 46 -0.10109 38 47 0.28323 39 46 0.13793 44 48 0.18077 20 Singlet-A 9.1014 136.22 0.0187 0.000 37 47 -0.23748 38 47 0.25208 43 48 0.16088 44 48 0.53492 PT2772.300S Sat Oct 1 11:09:21 2022 -19.13015 -19.12919 -19.12874 -19.12522 -19.12264 -19.12259 -19.11441 -19.11105 -19.10995 -1.02838 -1.02377 -1.01699 -1.01146 -1.00982 -1.00838 -0.99690 -0.99435 -0.98799 -0.54817 -0.54205 -0.53757 -0.53149 -0.52952 -0.52757 -0.52519 -0.52131 -0.52026 -0.43691 -0.42836 -0.42649 -0.40728 -0.40095 -0.38735 -0.38567 -0.38453 -0.36718 -0.33066 -0.32870 -0.32758 -0.32486 -0.32318 -0.32212 -0.31801 -0.31495 -0.31073 0.00392 0.03203 0.04766 0.05907 0.06993 0.07286 0.08943 0.10491 0.11048 0.11932 0.12417 0.13034 0.13714 0.14026 0.14744 0.15972 0.16108 0.16388 0.17029 0.17463 0.17715 0.18497 0.20076 0.20358 0.21247 0.21324 0.21809 0.22692 0.23291 0.24587 0.24698 0.25356 0.25893 0.26354 0.26939 0.27565 0.27690 0.28311 0.28400 0.28978 0.29065 0.29447 0.30124 0.30610 0.32349 0.35078 0.36875 0.38062 0.43546 0.45093 0.45656 0.46815 0.47901 0.49724 0.50714 0.51269 0.52712 0.54400 0.55277 0.55935 0.57581 0.58346 0.58851 0.60033 0.60570 0.61257 0.63283 0.64830 0.65750 0.66682 0.67133 0.70518 0.92833 0.93413 0.95912 0.96469 0.97697 0.98563 0.99390 1.00941 1.01982 1.02875 1.04204 1.04661 1.05388 1.05884 1.06446 1.07432 1.07719 1.07955 1.09118 1.09786 1.10533 1.10908 1.11103 1.12207 1.13601 1.13788 1.15375 1.20784 1.23807 1.25266 1.26560 1.27230 1.27722 1.29511 1.30428 1.32005 1.33035 1.34223 1.34741 1.35611 1.36781 1.37855 1.38464 1.39822 1.41549 1.43047 1.43528 1.45472 1.47043 1.47932 1.48470 1.50274 1.53189 1.54653 1.58222 1.59147 1.60070 1.61637 1.64430 1.65018 1.67952 1.68940 1.71013 1.72795 1.74153 1.74479 1.75437 1.78524 1.79257 1.81333 1.83600 1.85794 2.01479 2.01915 2.04061 2.04460 2.05662 2.06472 2.20369 2.24053 2.28357 2.29799 2.31590 2.33302 2.34310 2.35861 2.38505 2.40117 2.43532 2.46904 2.54316 2.55998 2.58430 2.60302 2.60510 2.61480 2.69313 2.70118 2.70514 2.71133 2.73554 2.74974 2.76272 2.78313 2.79994 2.82876 2.86332 2.86915 3.06367 3.06648 3.07406 3.08169 3.08987 3.09793 3.11086 3.11824 3.12466 3.13505 3.14124 3.14603 3.16644 3.17215 3.17615 3.17866 3.19197 3.20065 3.28813 3.30534 3.30948 3.31648 3.31703 3.32880 3.34257 3.35913 3.36340 3.68199 3.69043 3.70978 3.71738 3.72231 3.72663 3.73593 3.75055 3.75966 3.90079 3.90280 3.91641 3.92439 3.92960 3.93584 3.93957 3.94926 3.96069 5.00136 5.00954 5.01468 5.01904 5.02896 5.03885 5.05182 5.05320 5.07351 5.36236 5.37840 5.39379 5.41067 5.43625 5.44678 5.46516 5.49339 5.50777 5.64065 5.65515 5.66073 5.66433 5.67513 5.68098 5.71391 5.75812 5.77582 49.87068 49.88047 49.89927 49.91278 49.92670 49.92946 49.93733 49.94744 49.97591 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 -0.758756 0.411777 0.349744 0.312174 0.426140 0.384387 -0.707716 0.313095 -0.741961 0.386547 0.390994 0.345498 -0.749677 0.338615 -0.735731 0.415013 -0.782531 0.399763 -0.788901 0.396734 0.388865 -0.720031 0.401396 0.308657 -0.753586 0.370262 0.399226 -0.00000 2.6065 -0.7326 1.6595 3.1756 -41.0138 -63.1021 -69.5713 -2.9105 3.3288 -2.6973 16.8819 -5.2063 -11.6755 -2.9105 3.3288 -2.6973 105.9265 0.8374 11.2181 -54.1301 3.4437 -24.5741 19.0202 -8.6212 25.5946 -2.2430 -1438.3873 -823.8115 -657.1855 -26.7835 41.3913 -16.9183 -17.9516 58.3800 -10.6358 -359.5123 -225.5573 -246.0354 -12.7066 -50.7616 -6.6679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF160 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274205 RMSD=2.352e-09 PG=C01 [X(H18O9)] 0 2.522509387 -0.1094557977 0.6245925059 0 2.6947916161 0.7846981383 0.2478150273 0 3.3675216847 -0.4316377702 0.9610239955 0 -3.4143510611 -0.8954834896 -1.356667933 0 -2.4052968699 -0.8543211776 0.6572378455 0 1.5809778226 -1.0031756931 -0.644836374 0 2.6558398429 2.4299227121 -0.4217055715 0 2.746261265 2.3860035903 -1.3816841615 0 -0.0296535224 2.5163642841 0.1849221744 0 -0.0389196573 1.8640911666 0.9292793852 0 1.6994374455 2.5872885682 -0.2615850849 0 -0.5519654858 3.2744316452 0.4738057896 0 -1.8955215464 -1.2301427744 1.4168611264 0 -2.5416403669 -1.4189907475 2.1085619112 0 -3.084031617 -0.1847888471 -0.793227218 0 -2.2583970287 0.1341001468 -1.2358322115 0 0.9872220892 -1.3934401958 -1.3184162652 0 0.4684192588 -2.0685245702 -0.8319833055 0 -0.7371855572 0.714187815 -1.8488648377 0 -0.5078633198 1.3990562985 -1.1890469458 0 -0.1176591551 -0.0291842025 -1.6670987929 0 -0.4977554761 -3.2443361349 0.1657955703 0 -1.0551928699 -2.5984689188 0.653706213 0 -1.1138205933 -3.7424412537 -0.3852106288 0 0.1764896491 0.53591519 2.0337669653 0 0.9919340637 0.17735575 1.630690966 0 -0.532379184 -0.1091628627 1.8299991344 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5225,-.1095,.6246;2.6948,.7847,.2478;3.3675,-.4316,.961;-3.4144,-.8955,-1.3567;-2.4053,-.8543,.6572;1.581,-1.0032,-.6448;2.6558,2.4299,-.4217;2.7463,2.386,-1.3817;-.0297,2.5164,.1849;-.0389,1.8641,.9293;1.6994,2.5873,-.2616;-.552,3.2744,.4738;-1.8955,-1.2301,1.4169;-2.5416,-1.419,2.1086;-3.084,-.1848,-.7932;-2.2584,.1341,-1.2358;.9872,-1.3934,-1.3184;.4684,-2.0685,-.832;-.7372,.7142,-1.8489;-.5079,1.3991,-1.189;-.1177,-.0292,-1.6671;-.4978,-3.2443,.1658;-1.0552,-2.5985,.6537;-1.1138,-3.7424,-.3852;.1765,.5359,2.0338;.9919,.1774,1.6307;-.5324,-.1092,1.83; 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 CONF160 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 45 599.3470288371 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) -0.0248525398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985471 0.000000 0.964901 1.562276 0.000000 6.307895 6.535977 7.181967 0.000000 4.983891 5.372608 5.796239 2.252932 0.000000 1.815672 2.287772 2.469247 5.046941 4.196182 0.000000 2.749720 1.776665 3.256833 6.984246 6.129069 3.604342 0.000000 3.209755 2.285191 3.716631 6.980109 6.418369 3.658875 0.965227 0.000000 3.688059 3.228812 4.564411 5.047116 4.150697 3.958509 2.754513 3.190134 0.000000 3.247867 3.017062 4.107946 4.922839 3.614348 3.650086 3.067092 3.656525 0.989754 0.000000 2.955535 2.121214 3.659398 6.283291 5.434865 3.612803 0.982399 1.546279 1.787220 2.227792 0.000000 4.574476 4.097716 5.416153 5.378855 4.529358 4.909046 3.435862 3.887216 0.964847 1.568353 2.466127 0.000000 4.626297 5.147546 5.342754 3.179828 0.989010 4.048229 6.123014 6.515713 4.362964 3.641290 5.505787 4.794339 0.000000 5.437155 5.978197 6.099992 3.611579 1.563260 4.974946 6.944796 7.390650 5.049504 4.293361 6.297191 5.353452 0.965186 0.000000 5.783527 5.951342 6.690357 0.965227 1.735743 4.738575 6.318296 6.399029 4.193117 4.054337 5.554155 4.470228 2.718421 3.199660 0.000000 5.135909 5.211388 6.066069 1.552699 2.140624 4.047650 5.484827 5.489895 3.558233 3.550585 4.757283 3.961875 3.004932 3.698282 0.989577 0.000000 2.789445 3.180120 3.433182 4.429816 3.962707 0.979062 4.266905 4.169223 4.310526 4.088596 4.179754 5.231652 3.977263 4.919116 4.279225 3.588070 0.000000 3.190431 3.776715 3.781411 4.089893 3.456923 1.551702 5.018881 5.033245 4.722645 4.338768 4.849470 5.594055 3.368739 4.257835 4.021178 3.528481 0.980567 0.000000 4.173966 4.022376 5.104607 3.162359 3.394608 3.126164 4.061176 3.891995 2.807976 3.086736 3.459060 3.461785 3.973302 4.844351 2.725842 1.739654 2.774356 3.198596 0.000000 3.840320 3.563567 4.795087 3.706842 3.476598 3.229573 3.414750 3.405951 1.834354 2.218890 2.672875 2.506802 3.953358 4.790810 3.049899 2.160248 3.170182 3.620047 0.978260 0.000000 3.496968 3.498454 4.383547 3.422721 3.364027 2.208857 3.910308 3.757211 3.149213 3.214323 3.481844 3.960552 3.756848 4.697112 3.096325 2.189843 1.789843 2.280310 0.984608 1.555848 0.000000 4.377210 5.141226 4.846032 4.042466 3.097160 3.162445 6.518246 6.679750 5.779719 5.185506 6.246452 6.526266 2.752433 3.359121 4.119391 4.059341 2.798903 1.819777 4.448156 4.837023 3.720373 0.000000 4.358439 5.066848 4.934572 3.536579 2.205639 3.343736 6.341372 6.590814 5.237653 4.585106 5.942880 5.897166 1.777885 2.391088 3.469244 3.533410 3.084286 2.193059 4.163855 4.435709 3.586967 0.982821 0.000000 5.238433 5.949894 5.732032 3.786996 3.331043 3.851353 7.232548 7.311021 6.377548 5.858029 6.927856 7.091551 3.189069 3.695402 4.087187 4.130519 3.286801 2.346292 4.705920 5.239116 4.052635 0.965014 1.546434 0.000000 2.811776 3.097315 3.502802 5.141798 3.239323 3.393568 3.970364 4.657452 2.717149 1.740789 3.434551 3.234749 2.791552 3.348952 4.375192 4.096390 3.951814 3.883408 3.992670 3.405860 3.755299 4.270155 3.639502 5.081406 0.000000 1.853957 2.276167 2.542193 5.430529 3.681460 2.630333 3.472027 4.126765 2.933402 2.097550 3.144685 3.648820 3.219344 3.906767 4.756051 4.333991 3.341355 3.373842 3.922417 3.419483 3.485581 4.009123 3.584750 4.884964 0.977745 0.000000 3.284106 3.703637 4.008533 4.367941 2.332049 3.374959 4.656380 5.224007 3.138854 2.224529 4.077570 3.645320 1.812577 2.414617 3.660323 3.526703 3.724389 3.453527 3.775433 3.374902 3.522511 3.549660 2.802435 4.294874 0.979868 1.563761 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7733,1.8714,.3419;-2.513,1.2768,.0766;-2.1702,2.7269,.5458;3.0868,-1.8695,-1.1327;2.358,-.885,.7582;-.5019,1.6739,-.9391;-3.6116,-.0518,-.3532;-3.6683,-.1208,-1.3143;-1.6811,-1.8111,.5217;-1.2175,-1.2205,1.1665;-3.0109,-.7793,-.0793;-1.8038,-2.6607,.9622;2.2529,-.1441,1.4048;2.8705,-.3241,2.1244;2.3744,-2.0676,-.5122;1.5418,-1.8196,-.9861;.1852,1.4453,-1.598;1.034,1.6678,-1.1602;.017,-1.3233,-1.6607;-.6015,-1.5542,-.9389;.0679,-.3401,-1.645;2.5614,2.0387,-.2432;2.5446,1.2802,.3816;3.3404,1.8938,-.7939;-.4544,.07,2.0512;-.8202,.8078,1.5241;.4996,.0275,1.8316; 0.8916818 0.5675415 0.4980830 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= 1.08D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 561 561 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334540944599 -688.351532118418 -0.016991173819 -688.351605596479 -0.000073478061 -688.351619022997 -0.000013426518 -688.351626462465 -0.000007439468 -688.351626517103 -0.000000054637 -688.351626533749 -0.000000016646 -688.351626533997 -0.000000000247 -688.351626534 8 6.859035180827e+02 -2.826574316694e+03 8.529863366737e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT889.300S Sat Oct 1 11:11:12 2022 -19.12979 -19.12891 -19.12841 -19.12507 -19.12242 -19.12235 -19.11438 -19.11087 -19.10982 -1.02745 -1.02283 -1.01610 -1.01036 -1.00880 -1.00734 -0.99582 -0.99337 -0.98692 -0.54712 -0.54096 -0.53652 -0.53034 -0.52843 -0.52643 -0.52419 -0.52027 -0.51920 -0.43696 -0.42838 -0.42657 -0.40749 -0.40107 -0.38759 -0.38577 -0.38472 -0.36747 -0.33087 -0.32888 -0.32778 -0.32514 -0.32332 -0.32239 -0.31828 -0.31512 -0.31100 0.00294 0.03063 0.04606 0.05729 0.06813 0.07119 0.08778 0.10328 0.10959 0.11829 0.12311 0.12925 0.13636 0.13878 0.14501 0.15800 0.15900 0.16221 0.16879 0.17260 0.17520 0.18289 0.19848 0.20046 0.20889 0.21041 0.21360 0.22134 0.22933 0.24083 0.24375 0.24870 0.25530 0.26073 0.26615 0.27232 0.27327 0.27817 0.28102 0.28500 0.28705 0.29131 0.29881 0.30216 0.31406 0.34120 0.35337 0.36341 0.40983 0.43255 0.44391 0.45346 0.45675 0.47748 0.47989 0.49407 0.49703 0.51239 0.51517 0.52498 0.53292 0.53895 0.54237 0.55519 0.56180 0.56378 0.57082 0.58302 0.59180 0.59544 0.60020 0.60480 0.63364 0.64258 0.64869 0.65894 0.66613 0.67992 0.68549 0.70668 0.70966 0.71747 0.72300 0.73175 0.74171 0.75441 0.77271 0.79873 0.80283 0.80625 0.82343 0.83186 0.83751 0.85580 0.86002 0.86792 0.87563 0.87872 0.88962 0.89987 0.90652 0.91004 0.91603 0.92239 0.92587 0.93679 0.94567 0.95121 0.95386 0.96628 0.97037 0.97723 0.98105 0.99188 1.00015 1.01549 1.01683 1.02301 1.03818 1.04053 1.04829 1.05139 1.05595 1.06693 1.07390 1.08696 1.09186 1.09624 1.10390 1.10878 1.11169 1.11855 1.12616 1.13153 1.13813 1.14507 1.15019 1.16310 1.17917 1.18967 1.20177 1.22714 1.24012 1.25247 1.25906 1.26374 1.28295 1.29688 1.30506 1.30969 1.32414 1.33340 1.34132 1.35361 1.37786 1.38445 1.38892 1.40274 1.40949 1.42223 1.43793 1.44145 1.47640 1.49230 1.51489 1.52452 1.52848 1.53448 1.54594 1.54850 1.56454 1.56830 1.57543 1.58818 1.59579 1.62185 1.62469 1.64747 1.65414 1.66536 1.67469 1.71515 1.74503 1.75011 1.78359 1.80404 1.81696 1.86619 1.87448 1.88766 1.91265 1.95959 2.02875 2.07004 2.08762 2.12638 2.15127 2.20281 2.20795 2.22741 2.24773 2.25608 2.26754 2.29158 2.30106 2.33880 2.37261 2.68521 2.71230 2.71714 2.72399 2.74758 2.75475 2.75900 2.77727 2.79611 2.82029 2.83258 2.84466 2.86966 2.89410 2.91061 2.94071 2.99291 3.01794 3.09341 3.10802 3.11952 3.13799 3.15068 3.17347 3.18602 3.20660 3.21855 3.23550 3.24008 3.26139 3.27397 3.27940 3.29195 3.29835 3.30533 3.33204 3.35216 3.36352 3.38528 3.39204 3.40360 3.41268 3.43161 3.43736 3.44271 3.45101 3.46083 3.46847 3.47863 3.48848 3.50119 3.50347 3.51194 3.51865 3.53154 3.53870 3.54498 3.56906 3.57036 3.59104 3.59844 3.61223 3.65636 3.79153 3.79775 3.82460 3.83004 3.84399 3.85474 3.89545 3.96962 3.98866 4.01364 4.01716 4.03843 4.04580 4.05814 4.07259 4.13991 4.14233 4.14993 4.16457 4.17569 4.19132 4.20460 4.21334 4.21592 4.22929 4.26365 4.27658 4.31304 4.32354 4.34152 4.36564 4.37257 4.38965 4.40066 4.40157 4.43159 4.63324 4.63749 4.64071 4.64984 4.65607 4.66008 4.71064 4.77317 4.78530 4.83623 4.84786 4.85643 4.85753 4.86894 4.89237 4.89640 4.89965 4.91484 5.02919 5.03858 5.04364 5.04745 5.05451 5.05945 5.13933 5.14383 5.15693 5.16459 5.18618 5.20277 5.21572 5.23002 5.23436 5.26103 5.27061 5.28383 5.28449 5.29766 5.30291 5.30631 5.32375 5.32999 5.34084 5.35456 5.35788 5.35959 5.36730 5.38427 5.38894 5.39973 5.41140 5.41412 5.42400 5.44154 5.44644 5.45107 5.45410 5.46694 5.48125 5.48738 5.54171 5.56347 5.57671 5.58177 5.58405 5.58809 5.59089 5.59352 5.60096 5.60838 5.61223 5.62389 5.64961 5.67172 5.68496 5.69810 5.71847 5.72832 5.73618 5.76398 5.77807 5.78824 5.79775 5.84292 5.86516 5.88464 5.91168 5.92516 5.93921 5.98714 6.92826 6.93749 6.94195 6.95599 6.97335 6.98578 6.99272 6.99829 7.00713 7.01855 7.03041 7.04132 7.05444 7.06923 7.10930 7.12262 7.13290 7.18040 14.36304 14.36912 14.37190 14.37948 14.38285 14.38714 14.39020 14.39101 14.39671 14.40182 14.40621 14.41215 14.41488 14.42197 14.43213 14.44531 14.44713 14.44855 14.45904 14.46277 14.46806 14.47858 14.48668 14.49016 14.49619 14.50578 14.51799 14.66714 14.67086 14.67354 14.67997 14.68080 14.68706 14.69883 14.70790 14.71847 15.05297 15.05685 15.06038 15.06372 15.06928 15.07037 15.07190 15.07695 15.08465 50.01000 50.01456 50.01925 50.02934 50.03751 50.05371 50.05812 50.09294 50.10042 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 -0.752190 0.462743 0.310506 0.292542 0.486720 0.435803 -0.764732 0.288884 -0.748572 0.459649 0.452141 0.309492 -0.763590 0.298226 -0.815252 0.511309 -0.873835 0.447609 -0.884044 0.424582 0.442812 -0.772706 0.472473 0.285541 -0.870425 0.416591 0.447724 -0.00000 2.4464 -0.7175 1.6711 3.0483 -40.9280 -62.1839 -68.5432 -2.9156 3.1832 -2.6861 16.2903 -4.9655 -11.3248 -2.9156 3.1832 -2.6861 101.0458 0.7349 10.8117 -52.3237 3.5142 -23.4337 18.6922 -8.4807 25.0378 -2.4147 -1427.6457 -813.7705 -645.7797 -29.7516 38.8072 -15.9182 -17.5260 57.2079 -11.0250 -356.4288 -226.0899 -244.2818 -13.4129 -50.0523 -6.2323 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF160 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3516265 RMSD=7.489e-09 Dipole=-0.9623409,-0.3567336,0.620478 Quadrupole=7.5665996,1.290769,-8.8573686,7.3554281,-2.5493378,-0.7776095 PG=C01 [X(H18O9)] 0 2.522509387 -0.1094557977 0.6245925059 0 2.6947916161 0.7846981383 0.2478150273 0 3.3675216847 -0.4316377702 0.9610239955 0 -3.4143510611 -0.8954834896 -1.356667933 0 -2.4052968699 -0.8543211776 0.6572378455 0 1.5809778226 -1.0031756931 -0.644836374 0 2.6558398429 2.4299227121 -0.4217055715 0 2.746261265 2.3860035903 -1.3816841615 0 -0.0296535224 2.5163642841 0.1849221744 0 -0.0389196573 1.8640911666 0.9292793852 0 1.6994374455 2.5872885682 -0.2615850849 0 -0.5519654858 3.2744316452 0.4738057896 0 -1.8955215464 -1.2301427744 1.4168611264 0 -2.5416403669 -1.4189907475 2.1085619112 0 -3.084031617 -0.1847888471 -0.793227218 0 -2.2583970287 0.1341001468 -1.2358322115 0 0.9872220892 -1.3934401958 -1.3184162652 0 0.4684192588 -2.0685245702 -0.8319833055 0 -0.7371855572 0.714187815 -1.8488648377 0 -0.5078633198 1.3990562985 -1.1890469458 0 -0.1176591551 -0.0291842025 -1.6670987929 0 -0.4977554761 -3.2443361349 0.1657955703 0 -1.0551928699 -2.5984689188 0.653706213 0 -1.1138205933 -3.7424412537 -0.3852106288 0 0.1764896491 0.53591519 2.0337669653 0 0.9919340637 0.17735575 1.630690966 0 -0.532379184 -0.1091628627 1.8299991344