Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF51 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:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5595;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211485/Gau-29746.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211485/" 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 CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 13 13 13 15 17 19 19 22 22 25 25 2 3 26 17 19 15 22 13 15 17 8 11 16 19 10 12 24 25 25 17 14 18 21 16 18 20 21 23 24 26 27 0.9739 0.9737 1.7322 1.8952 1.8844 0.9837 1.7378 0.9994 1.6344 0.9621 0.9728 0.9759 1.8167 1.9084 0.9758 0.9769 1.7076 1.8441 1.8367 1.817 0.9625 1.7323 1.7687 0.9801 0.9834 0.9624 0.981 0.9619 0.9876 0.9877 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 8 8 11 7 10 10 12 5 5 5 14 14 18 4 4 5 2 2 2 6 6 12 3 3 3 8 8 20 4 4 23 10 10 10 11 11 26 1 1 1 2 3 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 17 19 11 16 16 19 12 24 24 14 18 21 18 21 21 5 16 16 6 12 18 12 18 18 8 20 21 20 21 21 23 24 24 11 26 27 26 27 27 103.6161 98.1723 98.9566 163.5879 163.2558 103.2104 95.5799 100.1714 163.7361 103.195 102.5436 102.7092 106.5956 110.1761 99.6479 119.2493 118.9928 100.4177 104.7085 105.5127 99.2811 125.3823 94.8527 97.6829 121.7827 106.1101 107.8945 96.5519 128.8879 97.391 124.1195 96.7597 105.9254 104.8602 101.9717 104.7026 113.4907 97.5672 118.3171 98.7374 118.0294 105.5843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 15 13 9 7 9 7 13 13 9 1 15 13 9 7 9 7 13 13 9 1 4 5 10 11 12 16 18 21 24 26 4 5 10 11 12 16 18 21 24 26 22 15 25 25 17 15 17 19 22 25 22 15 25 25 17 15 17 19 22 25 1 8 2 3 4 2 3 1 5 5 1 8 2 3 4 2 3 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4143 168.3044 169.1516 174.9747 173.0037 170.9187 171.0078 177.2402 172.5054 177.7865 177.402 186.6983 175.5537 190.8151 173.7326 184.6158 169.9076 179.5387 181.89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 26 2 26 2 2 2 3 3 3 1 1 1 1 1 1 8 8 11 11 8 8 8 16 16 16 10 10 10 24 24 24 10 10 12 12 12 12 12 24 24 24 14 14 18 18 21 21 5 5 5 14 14 14 21 21 21 5 5 5 14 14 14 18 18 18 5 5 16 16 11 16 7 7 7 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 8 8 8 2 2 3 3 25 25 25 25 25 25 17 17 17 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 8 8 19 19 19 17 17 19 19 10 11 27 10 11 27 6 12 18 8 20 21 4 5 4 5 10 26 27 10 26 27 2 6 18 2 6 18 4 23 4 23 11 26 27 11 26 27 4 16 4 16 4 16 2 6 12 2 6 12 2 6 12 3 8 20 3 8 20 3 8 20 23 24 23 24 19 19 3 20 21 57.9275 -43.4117 -51.6412 49.0924 -12.7983 101.4976 -135.3428 -117.4723 -3.1763 119.9832 -163.6124 61.2639 -47.5574 -53.3462 161.7687 44.376 -128.9031 -22.2335 -25.0127 81.6569 99.5608 -0.8102 -112.4173 3.011 -97.36 151.0329 -19.3004 -156.4563 79.1272 -123.5727 99.2713 -25.1452 -50.8578 57.8709 55.64 164.3687 -81.1278 19.8619 131.0843 23.0056 123.9953 -124.7823 -109.067 142.9596 24.1179 -83.8554 127.0458 19.0724 98.5368 -131.7215 2.9543 -135.9399 -6.1982 128.4777 -4.3378 125.4039 -99.9203 -108.7943 -12.2084 116.2203 135.8273 -127.5867 0.842 2.7781 99.364 -132.2073 -159.1476 -50.135 -55.4058 53.6068 -42.631 59.2097 46.9935 -165.7465 -51.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 615.7585687661 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.13D-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) 0.00037 0.00181 0.00371 0.00387 0.00429 0.00475 0.00584 0.00629 0.00726 0.00917 0.01094 0.01150 0.01225 0.01532 0.02309 0.02496 0.03042 0.03206 0.03254 0.03390 0.03569 0.03875 0.03899 0.04008 0.04373 0.04470 0.04566 0.04689 0.04927 0.05077 0.05193 0.05396 0.05441 0.05586 0.05740 0.05813 0.05942 0.06222 0.06278 0.06297 0.06430 0.06520 0.06653 0.06795 0.07094 0.07141 0.07332 0.07714 0.07995 0.08207 0.08453 0.09106 0.09404 0.10499 0.12386 0.12398 0.15594 0.37310 0.40635 0.42479 0.44881 0.47795 0.48365 0.48794 0.49079 0.49400 0.50068 0.51156 0.51972 0.53610 0.54964 0.54978 0.55057 0.55158 0.71788 -2.44936870e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1.84816 1.84842 3.32049 3.51469 3.49572 1.85651 3.38708 1.87632 3.24041 1.82334 1.84729 1.84863 3.44116 3.51403 1.84877 1.85053 3.30124 3.49366 3.50061 3.44955 1.82374 3.35210 3.40397 1.85639 1.86002 1.82323 1.85687 1.82333 1.86673 1.86832 1.82357 1.80562 1.74860 1.76485 2.89518 2.89585 1.81096 1.68114 1.81403 2.90856 1.81121 1.84219 1.82063 1.85827 1.88642 1.73633 2.09431 2.12379 1.72528 1.86721 1.83785 1.72615 2.18301 1.56883 1.73586 2.15648 1.85483 1.91468 1.59467 2.20774 1.74963 2.20976 1.75586 1.85889 1.92450 1.74897 1.83775 1.90134 1.66502 2.13071 1.67193 2.11151 1.85352 3.08991 2.98887 2.94740 2.95482 3.07562 3.03389 2.97005 2.93473 3.05524 2.94129 3.08831 3.09384 3.24140 3.06176 3.27393 3.03386 3.24216 2.91457 3.16144 3.17580 0.78222 -1.03552 -0.74957 1.05572 -0.16370 1.73832 -2.36273 -1.99515 -0.09313 2.08901 -2.71180 1.26090 -0.65837 -1.05741 2.79213 0.70594 -2.23758 -0.33341 -0.40292 1.50125 1.68541 0.00324 -1.93939 -0.02418 -1.70635 2.63420 -0.29593 -2.61932 1.43466 -2.19064 1.76915 -0.46005 -0.92362 1.07104 0.96787 2.96254 -1.35267 0.33419 2.28221 0.50985 2.19671 -2.13846 -1.84970 2.54867 0.46594 -1.41888 2.22129 0.33648 1.65998 -2.34439 0.07514 -2.46469 -0.18588 2.23365 -0.11372 2.16510 -1.69856 -1.82850 -0.23146 2.10628 2.42729 -2.25886 0.07888 0.07167 1.66871 -2.27674 -2.88603 -0.95551 -1.07574 0.85478 -1.01022 0.84085 1.02436 -2.82647 -0.73301 0.00001 0.00004 0.00003 0.00002 0.00001 0.00004 0.00000 0.00005 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00012 -0.00022 -0.00011 -0.00002 -0.00005 -0.00002 -0.00018 -0.00002 -0.00004 -0.00002 0.00013 0.00010 -0.00004 0.00000 -0.00021 0.00029 0.00012 -0.00036 -0.00001 -0.00026 -0.00022 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00020 -0.00018 -0.00002 -0.00002 0.00023 -0.00002 0.00019 -0.00031 -0.00013 -0.00002 -0.00012 0.00020 -0.00002 0.00006 0.00005 -0.00015 0.00017 -0.00007 0.00005 0.00003 0.00002 -0.00018 0.00001 0.00034 -0.00027 0.00007 0.00015 -0.00024 -0.00007 0.00005 -0.00001 0.00030 0.00007 -0.00059 -0.00015 -0.00007 0.00020 -0.00013 -0.00009 -0.00010 0.00005 -0.00005 0.00008 0.00003 -0.00008 -0.00014 -0.00018 0.00012 -0.00022 0.00001 0.00018 0.00020 0.00006 -0.00013 0.00018 0.00002 -0.00006 -0.00011 0.00005 -0.00015 -0.00006 -0.00008 -0.00071 -0.00059 0.00025 0.00000 -0.00008 0.00013 0.00010 0.00015 0.00036 0.00034 0.00033 0.00081 0.00063 -0.00044 -0.00008 -0.00018 0.00022 0.00031 0.00021 0.00031 -0.00006 0.00010 0.00026 -0.00019 -0.00002 0.00013 -0.00002 0.00035 0.00035 0.00009 0.00046 0.00046 -0.00030 -0.00103 -0.00027 -0.00100 0.00002 -0.00012 -0.00031 0.00016 0.00003 -0.00016 0.00027 0.00022 0.00007 0.00002 0.00002 -0.00003 -0.00021 -0.00022 -0.00029 -0.00026 -0.00027 -0.00034 -0.00022 -0.00022 -0.00030 0.00016 -0.00006 0.00014 0.00010 -0.00013 0.00008 0.00021 -0.00002 0.00019 0.00049 0.00014 0.00056 0.00022 -0.00172 -0.00199 0.00187 0.00147 0.00184 -0.00000 0.00003 0.00037 0.00049 0.00016 0.00002 -0.00003 0.00006 -0.00018 0.00001 -0.00002 0.00000 -0.00021 0.00027 -0.00003 0.00000 0.00020 0.00074 0.00030 0.00017 0.00001 -0.00032 0.00024 0.00004 0.00005 0.00000 0.00001 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-0.00049 -0.00026 0.00018 -0.00006 -0.00029 -0.00023 -0.00005 0.00023 0.00029 0.00046 -0.00008 0.00073 0.00051 -0.00016 0.00014 0.00015 0.00046 0.00038 0.00047 0.00038 -0.00017 0.00015 0.00041 -0.00016 0.00017 0.00043 -0.00005 0.00059 0.00058 0.00007 0.00072 0.00070 -0.00055 -0.00068 -0.00046 -0.00058 0.00005 -0.00031 -0.00062 0.00037 0.00000 -0.00031 -0.00005 0.00004 -0.00035 -0.00026 -0.00024 -0.00015 -0.00020 -0.00017 -0.00001 -0.00041 -0.00037 -0.00021 -0.00057 -0.00053 -0.00037 0.00043 0.00013 0.00034 0.00039 0.00010 0.00031 0.00040 0.00010 0.00031 0.00039 0.00022 0.00008 -0.00010 -0.00204 -0.00208 0.00186 0.00144 0.00201 1.84817 1.84845 3.32074 3.51495 3.49578 1.85651 3.38700 1.87637 3.24005 1.82333 1.84722 1.84861 3.44108 3.51439 1.84870 1.85054 3.30123 3.49470 3.50103 3.44936 1.82374 3.35152 3.40398 1.85641 1.86007 1.82321 1.85688 1.82334 1.86673 1.86830 1.82356 1.80512 1.74852 1.76477 2.89537 2.89611 1.81091 1.68119 1.81399 2.90867 1.81120 1.84199 1.82101 1.85815 1.88635 1.73677 2.09417 2.12381 1.72525 1.86714 1.83789 1.72580 2.18277 1.56857 1.73649 2.15618 1.85496 1.91490 1.59438 2.20763 1.74952 2.20985 1.75622 1.85901 1.92450 1.74869 1.83769 1.90141 1.66481 2.13067 1.67166 2.11178 1.85343 3.09025 2.98888 2.94719 2.95459 3.07528 3.03442 2.96938 2.93497 3.05538 2.94166 3.08835 3.09400 3.24158 3.06156 3.27353 3.03402 3.24225 2.91393 3.16145 3.17591 0.78174 -1.03578 -0.74939 1.05566 -0.16400 1.73809 -2.36278 -1.99493 -0.09284 2.08947 -2.71188 1.26162 -0.65786 -1.05756 2.79227 0.70609 -2.23712 -0.33304 -0.40245 1.50163 1.68524 0.00340 -1.93898 -0.02434 -1.70618 2.63463 -0.29599 -2.61873 1.43524 -2.19057 1.76987 -0.45934 -0.92418 1.07037 0.96741 2.96195 -1.35261 0.33388 2.28158 0.51022 2.19671 -2.13877 -1.84975 2.54871 0.46559 -1.41913 2.22105 0.33633 1.65977 -2.34456 0.07513 -2.46510 -0.18624 2.23345 -0.11429 2.16456 -1.69893 -1.82807 -0.23133 2.10662 2.42768 -2.25876 0.07918 0.07207 1.66881 -2.27642 -2.88565 -0.95529 -1.07566 0.85469 -1.01226 0.83876 1.02622 -2.82503 -0.73100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.001111 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.224649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 13 13 13 15 17 19 19 22 22 25 25 2 3 26 17 19 15 22 13 15 17 8 11 16 19 10 12 24 25 25 17 14 18 21 16 18 20 21 23 24 26 27 0.978 0.9781 1.7571 1.8599 1.8499 0.9824 1.7924 0.9929 1.7148 0.9649 0.9775 0.9783 1.821 1.8595 0.9783 0.9793 1.7469 1.8488 1.8524 1.8254 0.9651 1.7739 1.8013 0.9824 0.9843 0.9648 0.9826 0.9649 0.9878 0.9887 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 A39 A40 A41 A42 2 2 3 1 1 8 8 11 7 10 10 12 5 5 5 14 14 18 4 4 5 2 2 2 6 6 12 3 3 3 8 8 20 4 4 23 10 10 10 11 11 26 1 1 1 2 3 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 17 19 11 16 16 19 12 24 24 14 18 21 18 21 21 5 16 16 6 12 18 12 18 18 8 20 21 20 21 21 23 24 24 11 26 27 26 27 27 103.4545 100.1872 101.1185 165.8814 165.9202 103.7606 96.322 103.9363 166.6484 103.7745 105.5496 104.3142 106.4711 108.0837 99.4845 119.9952 121.6841 98.8514 106.9833 105.3012 98.9013 125.077 89.8872 99.4573 123.5571 106.2742 109.7028 91.368 126.494 100.2463 126.6099 100.6034 106.5066 110.2657 100.2085 105.2954 108.9387 95.3984 122.0806 95.7945 120.9804 106.1988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 13 9 7 9 7 13 13 9 1 15 13 9 7 9 7 13 13 9 4 5 10 11 12 16 18 21 24 26 4 5 10 11 12 16 18 21 24 22 15 25 25 17 15 17 19 22 25 22 15 25 25 17 15 17 19 22 1 8 2 3 4 2 3 1 5 5 1 8 2 3 4 2 3 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2494 168.8734 169.2987 176.2198 173.829 170.1711 168.1476 175.0523 168.5233 176.9473 177.2641 185.7186 175.4262 187.5822 173.8276 185.7621 166.9928 181.1373 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 26 2 26 2 2 2 3 3 3 1 1 1 1 1 1 8 8 11 11 8 8 8 16 16 16 10 10 10 24 24 24 10 10 12 12 12 12 12 24 24 24 14 14 18 18 21 21 5 5 5 14 14 14 21 21 21 5 5 5 14 14 14 18 18 18 5 5 16 16 11 16 7 7 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 8 8 2 2 3 3 25 25 25 25 25 25 17 17 17 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 8 8 19 19 17 17 19 19 10 11 27 10 11 27 6 12 18 8 20 21 4 5 4 5 10 26 27 10 26 27 2 6 18 2 6 18 4 23 4 23 11 26 27 11 26 27 4 16 4 16 4 16 2 6 12 2 6 12 2 6 12 3 8 20 3 8 20 3 8 20 23 24 23 24 19 19 3 20 44.8181 -59.3311 -42.9472 60.4884 -9.3794 99.5986 -135.3744 -114.3138 -5.3357 119.6912 -155.3747 72.2441 -37.7217 -60.585 159.9774 40.4473 -128.2039 -19.1032 -23.0855 86.0152 96.5671 0.1859 -111.1188 -1.3855 -97.7667 150.9285 -16.9557 -150.0762 82.1999 -125.5144 101.3651 -26.3588 -52.9198 61.3662 55.4549 169.7408 -77.5021 19.1476 130.7607 29.2125 125.8622 -122.5247 -105.98 146.0279 26.6964 -81.2958 127.2708 19.2786 95.1097 -134.3238 4.3051 -141.2164 -10.6499 127.979 -6.5156 124.0508 -97.3203 -104.7653 -13.2617 120.6807 139.0733 -129.4231 4.5193 4.1066 95.6102 -130.4473 -165.3576 -54.7468 -61.6352 48.9756 -57.8811 48.1769 58.6915 -161.9446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263672736 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:1.7389,1.169,-1.7024;.8125,1.0851,-1.991;2.0161,.248,-1.5509;-1.5616,-1.0365,1.6206;-.8085,-1.8573,-.1724;-1.5735,.6836,-2.871;1.6594,-.7966,1.7675;1.942,-1.1532,.9077;-1.5344,2.1326,.2419;-.6117,2.1313,.5594;1.5112,.1493,1.5788;-1.477,1.6616,-.612;-.6151,-1.8338,-1.1526;-1.0405,-2.6077,-1.5353;-.9331,-1.775,1.4552;-.0455,-1.4154,1.6637;-1.036,.6755,-2.0731;-.9746,-.2658,-1.7951;2.0947,-1.538,-.9553;2.6012,-2.2731,-1.3149;1.1515,-1.7624,-1.1045;-2.6788,.2784,1.8271;-2.5362,.5842,2.7279;-2.2779,.9791,1.2581;1.1771,1.8122,.874;1.444,1.6355,-.0604;1.7274,2.546,1.1657; 0.000000 0.973891 0.000000 0.973692 1.530691 0.000000 5.176885 4.814720 4.950607 0.000000 4.241320 3.820054 3.782998 2.110833 0.000000 3.545934 2.574704 3.849459 4.809774 3.784753 0.000000 3.988722 4.287658 3.497121 3.233312 3.313438 5.844573 0.000000 3.499490 3.832483 2.830777 3.577341 3.037683 5.478296 0.972813 0.000000 3.927236 3.404591 4.401351 3.456151 4.076512 3.433900 4.594334 4.829626 0.000000 3.401070 3.102867 3.860804 3.473267 4.059959 3.845654 3.897445 4.175056 0.975752 0.000000 3.443461 3.755900 3.171608 3.293987 3.531859 5.440756 0.975858 1.527272 3.872500 3.078024 0.000000 3.431272 2.734228 3.883505 3.503053 3.608677 2.463523 4.641302 4.682112 0.976919 1.530243 4.001976 0.000000 3.854961 3.355772 3.378766 3.036767 0.999354 3.195192 3.843965 3.353592 4.303742 4.318929 3.989248 3.640430 0.000000 4.692205 4.156717 4.183113 3.563694 1.573064 3.591821 4.634473 4.120565 5.086566 5.199051 4.879533 4.389729 0.962485 0.000000 5.077122 4.806628 4.671926 0.983744 1.634436 5.017130 2.788522 2.992079 4.135588 4.020563 3.113325 4.047126 2.627756 3.106163 0.000000 4.603685 4.510599 4.165420 1.563332 2.036813 5.225391 1.816735 2.142564 4.102031 3.757556 2.208841 4.086047 2.903590 3.556020 0.980068 0.000000 2.842748 1.895189 3.125869 4.104950 3.174812 0.962139 4.917567 4.593229 2.780456 3.038042 4.483439 1.817041 2.705750 3.326942 4.297028 4.395061 0.000000 3.070879 2.248806 3.044336 3.550414 2.278944 1.554948 4.462235 4.074164 3.196104 3.379566 4.211193 2.316633 1.732258 2.357200 3.583827 3.761366 0.983394 0.000000 2.830703 3.097977 1.884361 4.500617 3.023853 4.697042 2.855274 1.908362 5.298802 4.804505 3.099797 4.807554 2.733084 3.363115 3.877405 3.384475 3.993844 3.427039 0.000000 3.569558 3.864407 2.598820 5.241664 3.619962 5.347147 3.545134 2.574539 6.239922 5.764938 3.927985 5.710262 3.250206 3.663672 4.518023 4.075847 4.743214 4.128661 0.962354 0.000000 3.048940 3.001540 2.233554 3.913348 2.172442 4.065680 3.072348 2.246088 4.919190 4.586844 3.314233 4.344601 1.768710 2.388509 3.301198 3.035839 3.415684 2.690184 0.980996 1.551306 0.000000 5.724201 5.236216 5.783932 1.737765 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0.6543170 0.5994397 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.38D-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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.66556726e+00 2.10174458e-01 -1.54971979e+00 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 0.001801828 0.002365570 -0.000481461 -0.003663109 -0.000174871 -0.000879409 0.001041366 -0.003459167 0.000710163 -0.001025491 0.000810363 0.000516177 -0.000106364 -0.000370979 -0.000853395 -0.001409403 0.000322792 -0.002352153 -0.000567102 -0.001864088 0.002934746 0.001268145 -0.001167403 -0.003192119 -0.002384019 0.001670791 0.000674660 0.003134268 0.000131047 0.000807606 -0.000208697 0.003165271 -0.000550531 0.000472070 -0.001069892 -0.002818529 0.000893747 0.000760340 -0.000094819 -0.001089106 -0.001897852 -0.001213936 -0.000625823 -0.002519964 0.001113574 0.001879943 0.000633113 0.000862868 0.001581026 0.002811127 0.000949019 0.000091312 -0.002315064 0.000319254 0.001655551 0.002502527 0.001645996 0.001673854 -0.001631241 -0.000983859 -0.002638600 -0.000618727 -0.000632240 -0.001962793 -0.001971741 -0.000605905 -0.000293671 0.000937960 0.003424411 0.000359621 0.001543899 -0.000949037 -0.001801558 -0.000956665 0.001491492 0.000485142 0.000186986 -0.001263519 0.001437864 0.002175868 0.001420947 0.003663109 0.001633950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330087813522 -688.330089583623 -0.000001770101 -688.330089574383 0.000000009239 -688.330089609753 -0.000000035370 -688.330089610048 -0.000000000294 -688.330089610073 -0.000000000025 -688.330089610 6 6.859652983210e+02 -2.850428397439e+03 8.646809056508e+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) PT8589.600S Sat Oct 1 09:43:31 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 -0.705017 0.360917 0.365664 0.445411 0.436929 0.349676 -0.726864 0.360971 -0.725689 0.353533 0.374272 0.374884 -0.775549 0.344651 -0.828768 0.384015 -0.760828 0.413089 -0.746911 0.351894 0.390563 -0.777564 0.317381 0.433367 -0.747247 0.396051 0.341169 -0.00000 -19.13057 -19.12998 -19.12980 -19.12784 -19.12009 -19.11611 -19.11386 -19.11321 -19.11100 -1.02997 -1.02036 -1.01870 -1.01419 -1.01002 -1.00262 -1.00071 -0.99255 -0.98844 -0.55014 -0.54075 -0.53884 -0.53227 -0.52982 -0.52378 -0.52295 -0.52129 -0.51807 -0.44220 -0.42640 -0.41791 -0.40650 -0.40520 -0.39279 -0.39013 -0.38479 -0.36718 -0.33278 -0.32844 -0.32662 -0.32587 -0.31991 -0.31869 -0.31745 -0.31443 -0.31218 0.00482 0.04176 0.04644 0.05179 0.07342 0.08645 0.09534 0.10207 0.10601 0.11559 0.12508 0.13328 0.13960 0.14166 0.15127 0.15295 0.15755 0.16919 0.17149 0.18500 0.19147 0.19746 0.20153 0.21481 0.21580 0.22364 0.22882 0.23301 0.24094 0.24504 0.25122 0.25546 0.25713 0.26188 0.26841 0.27311 0.27629 0.27771 0.28160 0.28876 0.29431 0.29988 0.30113 0.31055 0.31898 0.36243 0.37667 0.40858 0.43662 0.45307 0.46661 0.47789 0.49080 0.50795 0.52257 0.52859 0.53617 0.55028 0.55818 0.56389 0.57314 0.58269 0.59131 0.59665 0.61407 0.61659 0.62893 0.64377 0.65232 0.66965 0.67386 0.69015 0.93772 0.94156 0.95551 0.96060 0.97937 0.98429 0.99007 1.00022 1.00993 1.01745 1.02880 1.04228 1.04472 1.05558 1.06163 1.06691 1.07089 1.08037 1.08773 1.09614 1.09900 1.10855 1.11783 1.12845 1.13199 1.15024 1.17192 1.22271 1.24110 1.24430 1.26654 1.28114 1.28944 1.29153 1.29857 1.30797 1.33409 1.33775 1.34643 1.35947 1.37294 1.38091 1.39250 1.41545 1.43716 1.45214 1.45908 1.46805 1.48532 1.49224 1.52272 1.54412 1.55949 1.57357 1.57800 1.58651 1.60031 1.63324 1.64184 1.65910 1.67392 1.68051 1.71043 1.73069 1.73134 1.73568 1.76317 1.79165 1.79927 1.83003 1.85675 1.86078 2.02972 2.04077 2.04638 2.04897 2.05484 2.19637 2.21345 2.27064 2.29780 2.30515 2.31886 2.33630 2.34588 2.35616 2.37269 2.41274 2.44458 2.45863 2.52600 2.55297 2.56730 2.57706 2.60169 2.67195 2.68334 2.69365 2.70225 2.72433 2.73615 2.76878 2.77516 2.79516 2.81935 2.82277 2.83219 2.87038 3.06103 3.06843 3.07967 3.08300 3.09248 3.10319 3.11288 3.12074 3.12566 3.13326 3.14317 3.15032 3.15656 3.16119 3.16951 3.18164 3.18419 3.20882 3.28896 3.30948 3.31354 3.31713 3.34301 3.34480 3.36234 3.36693 3.39261 3.68069 3.70050 3.70424 3.70851 3.71274 3.73100 3.73797 3.75377 3.76602 3.90518 3.90804 3.91455 3.92176 3.92715 3.94319 3.94475 3.95718 3.96564 5.00432 5.01138 5.02277 5.02424 5.02746 5.03705 5.04788 5.05846 5.06796 5.36554 5.38973 5.40716 5.43447 5.44732 5.46664 5.48655 5.49494 5.53590 5.64074 5.66464 5.66839 5.67276 5.68107 5.68431 5.74593 5.74880 5.75848 49.88046 49.91587 49.91860 49.92415 49.92632 49.92990 49.93484 49.95398 49.97245 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 -0.725461 0.367061 0.371560 0.425726 0.417792 0.355800 -0.738084 0.366473 -0.731825 0.360001 0.376787 0.374035 -0.759130 0.351915 -0.809129 0.380806 -0.753368 0.403525 -0.742157 0.363388 0.381473 -0.768910 0.321078 0.421607 -0.753162 0.394980 0.347218 0.00000 1.75772964e+00 -1.12655204e-01 -1.54872171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4677 -0.2863 -3.9365 5.9614 -62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851 -3.2730 -7.4955 10.7685 -10.6401 -9.6582 15.2851 41.0115 2.5679 -68.8941 29.3020 -38.8596 29.5099 -3.6002 25.8197 -8.8527 9.1262 -1028.9446 -919.5259 -573.2463 -119.9126 -113.6043 -60.8156 131.1635 -38.9178 78.2728 -390.5877 -301.6807 -178.3688 10.2939 -5.6871 4.5726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3300896 7.952E-9 2.441E-5 -5.8190423,2.0299327,3.7891095,0.9507014,3.9618287,15.8445649 C01[X(H18O9)] 0.5552896 -0.7506099 -2.1515301 0.000026501 0.000066378 -0.000013429 0.000012778 -0.000024088 -0.000004175 -0.000019566 -0.000035498 -0.000005416 -0.000026015 0.000026333 -0.000013906 -0.000033736 0.000017022 0.000060077 -0.000004623 0.000013383 -0.000018433 -0.000036918 -0.000060123 0.000039086 0.000020483 0.000059344 -0.000014719 -0.000014462 0.000016420 -0.000013254 -0.000022853 0.000000571 0.000009426 0.000010037 0.000012971 -0.000002770 0.000009827 0.000006516 -0.000021576 0.000033600 0.000029996 -0.000037923 -0.000003362 -0.000014859 -0.000007986 -0.000018995 -0.000047782 0.000002123 0.000038421 0.000008753 -0.000022625 0.000010583 0.000020106 0.000002937 -0.000014899 -0.000063689 0.000008068 0.000017820 -0.000028892 0.000026020 0.000010999 -0.000012231 -0.000005443 -0.000005823 0.000005848 -0.000028989 -0.000013798 -0.000023568 -0.000004309 -0.000013712 0.000009828 0.000019774 0.000014272 0.000006890 -0.000001149 0.000006468 -0.000018571 0.000017573 0.000009396 -0.000005037 0.000018807 0.000007578 0.000033980 0.000012213 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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7025,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF51 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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7026,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; Optimization 9Agua-solo CONF51 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/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 13 13 13 15 17 19 19 22 22 25 25 2 3 26 17 19 15 22 13 15 17 8 11 16 19 10 12 24 25 25 17 14 18 21 16 18 20 21 23 24 26 27 0.978 0.9781 1.7571 1.8599 1.8499 0.9824 1.7924 0.9929 1.7148 0.9649 0.9775 0.9783 1.821 1.8595 0.9783 0.9793 1.7469 1.8488 1.8524 1.8254 0.9651 1.7739 1.8013 0.9824 0.9843 0.9648 0.9826 0.9649 0.9878 0.9887 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 8 8 11 7 10 10 12 5 5 5 14 14 18 4 4 5 2 2 2 6 6 12 3 3 3 8 8 20 4 4 23 10 10 10 11 11 26 1 1 1 2 3 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 3 26 26 17 19 11 16 16 19 12 24 24 14 18 21 18 21 21 5 16 16 6 12 18 12 18 18 8 20 21 20 21 21 23 24 24 11 26 27 26 27 27 103.4545 100.1872 101.1185 165.8814 165.9202 103.7606 96.322 103.9363 166.6484 103.7745 105.5496 104.3142 106.4711 108.0837 99.4845 119.9952 121.6841 98.8514 106.9833 105.3012 98.9013 125.077 89.8872 99.4573 123.5571 106.2742 109.7028 91.368 126.494 100.2463 126.6099 100.6034 106.5066 110.2657 100.2085 105.2954 108.9387 95.3984 122.0806 95.7945 120.9804 106.1988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 15 13 9 7 9 7 13 13 9 1 15 13 9 7 9 7 13 13 9 1 4 5 10 11 12 16 18 21 24 26 4 5 10 11 12 16 18 21 24 26 22 15 25 25 17 15 17 19 22 25 22 15 25 25 17 15 17 19 22 25 1 8 2 3 4 2 3 1 5 5 1 8 2 3 4 2 3 1 5 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2494 168.8734 169.2987 176.2198 173.829 170.1711 168.1476 175.0523 168.5233 176.9473 177.2641 185.7186 175.4262 187.5822 173.8276 185.7621 166.9928 181.1373 181.9601 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3 26 2 26 2 2 2 3 3 3 1 1 1 1 1 1 8 8 11 11 8 8 8 16 16 16 10 10 10 24 24 24 10 10 12 12 12 12 12 24 24 24 14 14 18 18 21 21 5 5 5 14 14 14 21 21 21 5 5 5 14 14 14 18 18 18 5 5 16 16 11 16 7 7 7 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 7 7 8 8 8 2 2 3 3 25 25 25 25 25 25 17 17 17 19 19 19 15 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 8 8 19 19 19 17 17 19 19 10 11 27 10 11 27 6 12 18 8 20 21 4 5 4 5 10 26 27 10 26 27 2 6 18 2 6 18 4 23 4 23 11 26 27 11 26 27 4 16 4 16 4 16 2 6 12 2 6 12 2 6 12 3 8 20 3 8 20 3 8 20 23 24 23 24 19 19 3 20 21 44.8181 -59.3311 -42.9472 60.4884 -9.3794 99.5986 -135.3744 -114.3138 -5.3357 119.6912 -155.3747 72.2441 -37.7217 -60.585 159.9774 40.4473 -128.2039 -19.1032 -23.0855 86.0152 96.5671 0.1859 -111.1188 -1.3855 -97.7667 150.9285 -16.9557 -150.0762 82.1999 -125.5144 101.3651 -26.3588 -52.9198 61.3662 55.4549 169.7408 -77.5021 19.1476 130.7607 29.2125 125.8622 -122.5247 -105.98 146.0279 26.6964 -81.2958 127.2708 19.2786 95.1097 -134.3238 4.3051 -141.2164 -10.6499 127.979 -6.5156 124.0508 -97.3203 -104.7653 -13.2617 120.6807 139.0733 -129.4231 4.5193 4.1066 95.6102 -130.4473 -165.3576 -54.7468 -61.6352 48.9756 -57.8811 48.1769 58.6915 -161.9446 -41.9983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00023 0.00031 0.00074 0.00080 0.00087 0.00129 0.00149 0.00200 0.00217 0.00277 0.00322 0.00341 0.00388 0.00445 0.00469 0.00510 0.00566 0.00594 0.00680 0.00701 0.00753 0.00794 0.00833 0.00851 0.00926 0.00939 0.01017 0.01050 0.01083 0.01112 0.01146 0.01190 0.01219 0.01262 0.01298 0.01347 0.01405 0.01418 0.01441 0.01521 0.01582 0.01614 0.01671 0.01781 0.01840 0.01956 0.02020 0.03393 0.03669 0.04111 0.04477 0.04602 0.05085 0.05484 0.05713 0.06286 0.31958 0.34885 0.37098 0.40189 0.42838 0.43200 0.43571 0.44004 0.44650 0.45238 0.45994 0.47095 0.47450 0.52721 0.52741 0.52800 0.52804 0.52837 Angle between quadratic step and forces= 80.00 degrees. 1 2 3 0.00135811 0.00000395 0.00000000 0.00000449 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1.84816 1.84842 3.32049 3.51469 3.49572 1.85651 3.38708 1.87632 3.24041 1.82334 1.84729 1.84863 3.44116 3.51403 1.84877 1.85053 3.30124 3.49366 3.50061 3.44955 1.82374 3.35210 3.40397 1.85639 1.86002 1.82323 1.85687 1.82333 1.86673 1.86832 1.82357 1.80562 1.74860 1.76485 2.89518 2.89585 1.81096 1.68114 1.81403 2.90856 1.81121 1.84219 1.82063 1.85827 1.88642 1.73633 2.09431 2.12379 1.72528 1.86721 1.83785 1.72615 2.18301 1.56883 1.73586 2.15648 1.85483 1.91468 1.59467 2.20774 1.74963 2.20976 1.75586 1.85889 1.92450 1.74897 1.83775 1.90134 1.66502 2.13071 1.67193 2.11151 1.85352 3.08991 2.98887 2.94740 2.95482 3.07562 3.03389 2.97005 2.93473 3.05524 2.94129 3.08831 3.09384 3.24140 3.06176 3.27393 3.03386 3.24216 2.91457 3.16144 3.17580 0.78222 -1.03552 -0.74957 1.05572 -0.16370 1.73832 -2.36273 -1.99515 -0.09313 2.08901 -2.71180 1.26090 -0.65837 -1.05741 2.79213 0.70594 -2.23758 -0.33341 -0.40292 1.50125 1.68541 0.00324 -1.93939 -0.02418 -1.70635 2.63420 -0.29593 -2.61932 1.43466 -2.19064 1.76915 -0.46005 -0.92362 1.07104 0.96787 2.96254 -1.35267 0.33419 2.28221 0.50985 2.19671 -2.13846 -1.84970 2.54867 0.46594 -1.41888 2.22129 0.33648 1.65998 -2.34439 0.07514 -2.46469 -0.18588 2.23365 -0.11372 2.16510 -1.69856 -1.82850 -0.23146 2.10628 2.42729 -2.25886 0.07888 0.07167 1.66871 -2.27674 -2.88603 -0.95551 -1.07574 0.85478 -1.01022 0.84085 1.02436 -2.82647 -0.73301 0.00001 0.00004 0.00003 0.00002 0.00001 0.00004 0.00000 0.00005 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00226 0.00121 0.00116 0.00006 0.00006 0.00022 -0.00093 0.00003 0.00001 -0.00004 -0.00134 0.00022 -0.00009 0.00007 0.00113 0.00276 0.00160 -0.00029 0.00004 -0.00135 0.00068 0.00015 0.00018 0.00003 0.00001 0.00005 -0.00002 -0.00014 0.00006 -0.00036 0.00053 0.00086 0.00003 0.00028 -0.00005 0.00159 0.00077 0.00065 0.00006 -0.00223 0.00107 -0.00008 -0.00029 0.00108 -0.00023 -0.00097 0.00074 0.00024 -0.00003 -0.00111 0.00049 -0.00076 0.00085 -0.00119 0.00020 0.00084 -0.00259 0.00015 -0.00081 0.00209 0.00076 0.00007 0.00129 0.00002 0.00006 0.00065 -0.00091 -0.00267 -0.00115 0.00317 -0.00007 0.00061 -0.00056 0.00009 -0.00179 -0.00009 0.00122 -0.00146 0.00034 -0.00002 0.00013 0.00031 0.00099 0.00002 -0.00137 -0.00100 0.00128 0.00055 -0.00064 0.00002 0.00038 0.00054 -0.00044 -0.00044 0.00029 -0.00023 0.00036 0.00347 -0.00013 0.00045 0.00357 -0.00119 0.00087 0.00011 -0.00048 -0.00081 -0.00024 0.00144 0.00159 0.00210 0.00224 -0.00019 0.00130 0.00145 -0.00159 -0.00010 0.00005 -0.00038 0.00029 0.00038 0.00162 0.00228 0.00238 -0.00268 -0.00125 -0.00294 -0.00151 0.00154 0.00011 -0.00154 0.00227 0.00084 -0.00080 -0.00137 -0.00100 -0.00155 -0.00118 -0.00053 -0.00016 -0.00025 0.00076 0.00055 -0.00055 0.00046 0.00024 -0.00140 -0.00039 -0.00061 0.00151 -0.00110 0.00165 0.00146 -0.00116 0.00159 0.00146 -0.00115 0.00160 0.00136 0.00187 0.00038 0.00089 -0.01979 -0.01853 0.01808 0.01718 0.01936 -0.00002 0.00004 0.00226 0.00121 0.00116 0.00006 0.00006 0.00022 -0.00092 0.00003 0.00001 -0.00004 -0.00134 0.00021 -0.00008 0.00007 0.00113 0.00276 0.00160 -0.00028 0.00004 -0.00135 0.00068 0.00015 0.00018 0.00003 0.00001 0.00005 -0.00002 -0.00014 0.00006 -0.00035 0.00053 0.00086 0.00003 0.00028 -0.00005 0.00158 0.00077 0.00063 0.00006 -0.00223 0.00107 -0.00008 -0.00029 0.00108 -0.00023 -0.00097 0.00074 0.00024 -0.00003 -0.00111 0.00049 -0.00076 0.00085 -0.00119 0.00020 0.00084 -0.00259 0.00016 -0.00081 0.00209 0.00076 0.00007 0.00129 0.00002 0.00006 0.00064 -0.00091 -0.00267 -0.00115 0.00318 -0.00007 0.00061 -0.00056 0.00009 -0.00178 -0.00009 0.00122 -0.00146 0.00034 -0.00003 0.00014 0.00031 0.00099 0.00002 -0.00137 -0.00100 0.00128 0.00055 -0.00064 0.00002 0.00037 0.00053 -0.00044 -0.00044 0.00029 -0.00022 0.00036 0.00347 -0.00013 0.00045 0.00357 -0.00119 0.00087 0.00011 -0.00047 -0.00081 -0.00024 0.00144 0.00159 0.00210 0.00224 -0.00020 0.00129 0.00144 -0.00159 -0.00010 0.00006 -0.00038 0.00029 0.00038 0.00162 0.00228 0.00238 -0.00268 -0.00125 -0.00294 -0.00151 0.00154 0.00011 -0.00153 0.00227 0.00084 -0.00080 -0.00137 -0.00100 -0.00156 -0.00118 -0.00053 -0.00016 -0.00025 0.00076 0.00055 -0.00055 0.00046 0.00024 -0.00140 -0.00039 -0.00061 0.00151 -0.00110 0.00165 0.00146 -0.00116 0.00159 0.00147 -0.00115 0.00160 0.00136 0.00187 0.00038 0.00089 -0.01979 -0.01854 0.01808 0.01718 0.01936 1.84814 1.84846 3.32275 3.51589 3.49688 1.85657 3.38714 1.87655 3.23949 1.82337 1.84730 1.84859 3.43982 3.51424 1.84869 1.85060 3.30237 3.49642 3.50221 3.44926 1.82378 3.35075 3.40464 1.85654 1.86020 1.82326 1.85689 1.82338 1.86671 1.86818 1.82364 1.80527 1.74913 1.76571 2.89520 2.89614 1.81091 1.68272 1.81480 2.90919 1.81126 1.83996 1.82170 1.85819 1.88612 1.73741 2.09408 2.12282 1.72602 1.86745 1.83783 1.72504 2.18349 1.56807 1.73671 2.15528 1.85504 1.91551 1.59208 2.20789 1.74882 2.21185 1.75662 1.85896 1.92579 1.74899 1.83781 1.90198 1.66411 2.12803 1.67078 2.11468 1.85345 3.09052 2.98831 2.94749 2.95304 3.07553 3.03511 2.96858 2.93507 3.05521 2.94142 3.08862 3.09484 3.24142 3.06039 3.27293 3.03514 3.24271 2.91394 3.16147 3.17617 0.78276 -1.03597 -0.75001 1.05601 -0.16393 1.73868 -2.35926 -1.99528 -0.09268 2.09257 -2.71299 1.26177 -0.65826 -1.05788 2.79132 0.70570 -2.23614 -0.33182 -0.40082 1.50349 1.68521 0.00453 -1.93794 -0.02577 -1.70645 2.63426 -0.29631 -2.61904 1.43504 -2.18902 1.77144 -0.45767 -0.92630 1.06980 0.96493 2.96102 -1.35113 0.33430 2.28067 0.51213 2.19755 -2.13926 -1.85107 2.54767 0.46439 -1.42006 2.22077 0.33632 1.65973 -2.34363 0.07568 -2.46524 -0.18542 2.23389 -0.11512 2.16470 -1.69917 -1.82698 -0.23256 2.10792 2.42874 -2.26002 0.08046 0.07314 1.66756 -2.27514 -2.88467 -0.95364 -1.07536 0.85567 -1.03000 0.82231 1.04244 -2.80929 -0.71364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000012 0.004948 0.001360 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.769045e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.4680514329 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) -0.0259107457 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978007 0.000000 0.978141 1.535714 0.000000 5.150497 4.774425 4.905362 0.000000 4.239831 3.802465 3.756358 2.211256 0.000000 3.511646 2.540229 3.818700 4.875532 3.804502 0.000000 3.849864 4.146863 3.344719 3.237871 3.366596 5.779773 0.000000 3.340767 3.677160 2.654076 3.595004 3.076799 5.388095 0.977541 0.000000 3.828296 3.292933 4.296432 3.460080 4.122232 3.459242 4.472375 4.697762 0.000000 3.326571 3.027025 3.787637 3.530553 4.174545 3.900949 3.807531 4.080947 0.978329 0.000000 3.342529 3.662201 3.070152 3.362044 3.668908 5.437092 0.978255 1.538670 3.789257 3.012061 0.000000 3.315139 2.603458 3.760497 3.503216 3.623066 2.492050 4.494738 4.518548 0.979260 1.540227 3.905890 0.000000 3.905615 3.400794 3.405926 3.137953 0.992907 3.249713 3.891704 3.385921 4.382600 4.463258 4.127857 3.695260 0.000000 4.769602 4.229561 4.246900 3.658592 1.568639 3.670732 4.703531 4.187381 5.164561 5.341041 5.028628 4.452544 0.965081 0.000000 5.030816 4.748799 4.606497 0.982423 1.714753 5.054201 2.796272 3.016077 4.109589 4.048590 3.181537 4.010110 2.699658 3.186371 0.000000 4.517286 4.411884 4.061160 1.561904 2.103972 5.215138 1.820983 2.159537 4.031107 3.737743 2.265178 3.996486 2.961570 3.627343 0.982359 0.000000 2.818471 1.859893 3.091021 4.137413 3.171582 0.964872 4.838400 4.488666 2.797847 3.099835 4.474042 1.825421 2.745639 3.381542 4.297438 4.355507 0.000000 3.074826 2.242679 3.032538 3.623081 2.286009 1.559508 4.439481 4.024638 3.244996 3.486684 4.269461 2.347865 1.773853 2.406158 3.622779 3.768161 0.984280 0.000000 2.808710 3.079037 1.849857 4.520069 3.025377 4.670636 2.819715 1.859545 5.241182 4.794200 3.125837 4.722328 2.755826 3.431036 3.882485 3.368659 3.957043 3.414866 0.000000 3.518278 3.840518 2.544753 5.312901 3.673621 5.340950 3.528242 2.555124 6.194157 5.754018 3.947680 5.641731 3.313955 3.792158 4.584172 4.110885 4.723608 4.142283 0.964813 0.000000 3.079368 3.033758 2.243695 3.995531 2.195446 4.085527 3.099784 2.257408 4.948321 4.673655 3.424293 4.341876 1.801301 2.449940 3.359348 3.078962 3.428552 2.715614 0.982616 1.560488 0.000000 5.726041 5.215730 5.777011 1.792366 3.602207 4.923999 4.509854 4.969002 2.732296 3.139039 4.285840 3.096848 4.335162 4.847611 2.773073 3.182213 4.311022 4.143278 5.877679 6.757669 5.366658 0.000000 6.265060 5.853867 6.335133 2.311182 4.366545 5.785627 4.689265 5.304156 3.168003 3.428275 4.433221 3.743546 5.161466 5.704732 3.255145 3.523573 5.132015 5.011508 6.445162 7.331130 6.031773 0.964863 0.000000 4.983011 4.459051 5.162448 2.194534 3.618423 4.292760 4.327523 4.727727 1.746941 2.219289 3.919023 2.203783 4.205189 4.843593 3.089278 3.294459 3.644129 3.662250 5.546760 6.473364 5.101627 0.987831 1.552298 0.000000 2.732761 3.015916 3.044286 4.174185 4.546132 4.899528 2.817617 3.093682 2.812025 1.848765 1.852443 3.072841 4.811318 5.772203 4.344609 3.646634 3.994739 4.215784 4.051593 4.941017 4.312435 4.409129 4.554314 3.688951 0.000000 1.757126 2.156819 2.169590 4.478191 4.364482 4.331185 3.022374 2.976426 3.012155 2.177000 2.186052 2.965916 4.427999 5.387946 4.534299 3.872763 3.458297 3.719583 3.477176 4.340279 3.778340 4.854376 5.164666 4.093050 0.988671 0.000000 3.242688 3.668609 3.644167 5.047070 5.501464 5.663325 3.451513 3.772741 3.465536 2.498840 2.490596 3.828339 5.752956 6.716432 5.233253 4.489799 4.802437 5.108166 4.756259 5.583272 5.134489 5.166245 5.191806 4.433804 0.964994 1.562369 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:1.9841,1.7372,-.2412;1.3785,1.6073,-.9981;2.3448,.8421,-.082;-1.8738,-1.6277,.3257;-.0723,-1.9068,-.9258;.0881,1.1799,-3.144;.6643,-.9233,2.2086;1.427,-.9934,1.601;-1.8429,1.7686,-.335;-1.2675,1.8481,.4523;.4127,.0207,2.1581;-1.2231,1.5263,-1.0533;.5918,-1.6432,-1.6153;.5982,-2.3493,-2.2731;-1.0795,-2.196,.4315;-.5357,-1.7558,1.121;.096,.9939,-2.1973;.2415,.0245,-2.1079;2.5956,-.9753,.1547;3.4307,-1.4534,.0838;2.012,-1.3261,-.5537;-3.2643,-.5365,.0279;-3.7917,-.4407,.8301;-2.7916,.3245,-.0776;.0792,1.7888,1.7175;.8204,1.8715,1.0684;.207,2.4943,2.3634; 0.7787354 0.6543170 0.5994397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.38D-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 -688.330089610080 -688.330089610 1 6.859652990121e+02 -2.850428401142e+03 8.646809086623e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.86D+01 1.16D+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= 1.39D+00 1.49D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.27D-02 1.37D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.29D-05 6.39D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 4.54D-08 1.46D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.99D-11 4.95D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.80D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 2.07D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.477 -0.766 98.118 -0.543 0.378 99.413 92.494 -1.198 90.871 -0.779 1.385 93.041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3729.200S Sat Oct 1 09:51:27 2022 -19.13057 -19.12998 -19.12980 -19.12784 -19.12009 -19.11611 -19.11386 -19.11321 -19.11100 -1.02997 -1.02036 -1.01870 -1.01419 -1.01002 -1.00262 -1.00071 -0.99255 -0.98844 -0.55014 -0.54075 -0.53884 -0.53227 -0.52982 -0.52378 -0.52295 -0.52129 -0.51807 -0.44220 -0.42640 -0.41791 -0.40650 -0.40520 -0.39279 -0.39013 -0.38479 -0.36718 -0.33278 -0.32844 -0.32662 -0.32587 -0.31991 -0.31869 -0.31745 -0.31443 -0.31218 0.00482 0.04176 0.04644 0.05179 0.07342 0.08645 0.09534 0.10207 0.10601 0.11559 0.12508 0.13328 0.13960 0.14166 0.15127 0.15295 0.15755 0.16919 0.17149 0.18500 0.19147 0.19746 0.20153 0.21481 0.21580 0.22364 0.22882 0.23301 0.24094 0.24504 0.25122 0.25546 0.25713 0.26188 0.26841 0.27311 0.27629 0.27771 0.28160 0.28876 0.29431 0.29988 0.30113 0.31055 0.31898 0.36243 0.37667 0.40858 0.43662 0.45307 0.46661 0.47789 0.49080 0.50795 0.52257 0.52859 0.53617 0.55028 0.55818 0.56389 0.57314 0.58269 0.59131 0.59665 0.61407 0.61659 0.62893 0.64377 0.65232 0.66965 0.67386 0.69015 0.93772 0.94156 0.95551 0.96060 0.97937 0.98429 0.99007 1.00022 1.00993 1.01745 1.02880 1.04228 1.04472 1.05558 1.06163 1.06691 1.07089 1.08037 1.08773 1.09614 1.09900 1.10855 1.11783 1.12845 1.13199 1.15024 1.17192 1.22271 1.24110 1.24430 1.26654 1.28114 1.28944 1.29153 1.29857 1.30797 1.33409 1.33775 1.34643 1.35947 1.37294 1.38091 1.39250 1.41545 1.43716 1.45214 1.45908 1.46805 1.48532 1.49224 1.52272 1.54412 1.55949 1.57357 1.57800 1.58651 1.60031 1.63324 1.64184 1.65910 1.67392 1.68051 1.71043 1.73069 1.73134 1.73568 1.76317 1.79165 1.79927 1.83003 1.85675 1.86078 2.02972 2.04077 2.04638 2.04897 2.05484 2.19637 2.21345 2.27064 2.29780 2.30515 2.31886 2.33630 2.34588 2.35616 2.37269 2.41274 2.44458 2.45863 2.52600 2.55297 2.56730 2.57706 2.60169 2.67195 2.68334 2.69365 2.70225 2.72433 2.73615 2.76878 2.77516 2.79516 2.81935 2.82277 2.83219 2.87038 3.06103 3.06843 3.07967 3.08300 3.09248 3.10319 3.11288 3.12074 3.12566 3.13326 3.14317 3.15032 3.15656 3.16119 3.16951 3.18164 3.18419 3.20882 3.28896 3.30948 3.31354 3.31713 3.34301 3.34480 3.36234 3.36693 3.39261 3.68069 3.70050 3.70424 3.70851 3.71274 3.73100 3.73797 3.75377 3.76602 3.90518 3.90804 3.91455 3.92176 3.92715 3.94319 3.94475 3.95718 3.96564 5.00432 5.01138 5.02277 5.02424 5.02746 5.03705 5.04788 5.05846 5.06796 5.36554 5.38973 5.40716 5.43447 5.44732 5.46664 5.48655 5.49494 5.53590 5.64074 5.66464 5.66839 5.67276 5.68107 5.68431 5.74593 5.74880 5.75848 49.88046 49.91587 49.91860 49.92415 49.92632 49.92990 49.93484 49.95398 49.97245 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 -0.725461 0.367061 0.371560 0.425726 0.417792 0.355800 -0.738084 0.366473 -0.731825 0.360001 0.376787 0.374035 -0.759130 0.351915 -0.809129 0.380806 -0.753368 0.403525 -0.742157 0.363388 0.381473 -0.768910 0.321078 0.421607 -0.753162 0.394980 0.347218 -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 0.013161 0.005176 0.002210 0.010577 -0.002598 0.005958 0.002704 -0.026224 -0.010963 -0.00000 1.75772943e+00 -1.12655084e-01 -1.54872173e+00 1.00477173e+02 -7.65532419e-01 9.81181189e+01 -5.43083297e-01 3.78154480e-01 9.94130137e+01 0.0001 0.0011 0.0015 6.6682 9.9148 12.9216 43.6275 51.0364 55.1339 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 43.4162 50.9358 55.0944 63.3965 65.9258 74.7077 78.5981 107.5990 167.0688 170.7831 174.7203 182.6305 184.8409 194.6331 205.9654 210.8546 221.0476 225.1874 234.9577 240.6302 247.4622 252.9082 260.2748 266.6680 275.2757 280.8651 424.4642 434.2112 448.3955 452.0500 516.9971 527.3461 529.1582 563.1836 589.6764 618.2347 623.9979 637.0436 663.0674 687.5092 703.1717 716.0377 720.1375 733.7970 774.0087 816.5450 860.6832 915.7733 1603.0344 1607.3166 1610.3004 1614.4171 1624.5139 1652.2500 1654.8684 1659.1607 1664.8224 3209.9608 3307.0640 3317.1702 3399.5759 3431.6243 3448.2828 3455.3841 3510.8089 3529.1465 3541.0981 3549.4296 3564.2409 3576.5837 3830.4826 3832.3443 3833.1773 3835.2567 3836.2835 5.2588 6.7802 6.3337 6.7707 6.3707 6.1655 6.9524 7.6169 2.3926 2.6444 5.2537 3.3102 3.4439 4.2508 5.5900 3.5072 4.9464 4.5226 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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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7025,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; 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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7026,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; 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 CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.4680514329 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) -0.0259107457 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978007 0.000000 0.978141 1.535714 0.000000 5.150497 4.774425 4.905362 0.000000 4.239831 3.802465 3.756358 2.211256 0.000000 3.511646 2.540229 3.818700 4.875532 3.804502 0.000000 3.849864 4.146863 3.344719 3.237871 3.366596 5.779773 0.000000 3.340767 3.677160 2.654076 3.595004 3.076799 5.388095 0.977541 0.000000 3.828296 3.292933 4.296432 3.460080 4.122232 3.459242 4.472375 4.697762 0.000000 3.326571 3.027025 3.787637 3.530553 4.174545 3.900949 3.807531 4.080947 0.978329 0.000000 3.342529 3.662201 3.070152 3.362044 3.668908 5.437092 0.978255 1.538670 3.789257 3.012061 0.000000 3.315139 2.603458 3.760497 3.503216 3.623066 2.492050 4.494738 4.518548 0.979260 1.540227 3.905890 0.000000 3.905615 3.400794 3.405926 3.137953 0.992907 3.249713 3.891704 3.385921 4.382600 4.463258 4.127857 3.695260 0.000000 4.769602 4.229561 4.246900 3.658592 1.568639 3.670732 4.703531 4.187381 5.164561 5.341041 5.028628 4.452544 0.965081 0.000000 5.030816 4.748799 4.606497 0.982423 1.714753 5.054201 2.796272 3.016077 4.109589 4.048590 3.181537 4.010110 2.699658 3.186371 0.000000 4.517286 4.411884 4.061160 1.561904 2.103972 5.215138 1.820983 2.159537 4.031107 3.737743 2.265178 3.996486 2.961570 3.627343 0.982359 0.000000 2.818471 1.859893 3.091021 4.137413 3.171582 0.964872 4.838400 4.488666 2.797847 3.099835 4.474042 1.825421 2.745639 3.381542 4.297438 4.355507 0.000000 3.074826 2.242679 3.032538 3.623081 2.286009 1.559508 4.439481 4.024638 3.244996 3.486684 4.269461 2.347865 1.773853 2.406158 3.622779 3.768161 0.984280 0.000000 2.808710 3.079037 1.849857 4.520069 3.025377 4.670636 2.819715 1.859545 5.241182 4.794200 3.125837 4.722328 2.755826 3.431036 3.882485 3.368659 3.957043 3.414866 0.000000 3.518278 3.840518 2.544753 5.312901 3.673621 5.340950 3.528242 2.555124 6.194157 5.754018 3.947680 5.641731 3.313955 3.792158 4.584172 4.110885 4.723608 4.142283 0.964813 0.000000 3.079368 3.033758 2.243695 3.995531 2.195446 4.085527 3.099784 2.257408 4.948321 4.673655 3.424293 4.341876 1.801301 2.449940 3.359348 3.078962 3.428552 2.715614 0.982616 1.560488 0.000000 5.726041 5.215730 5.777011 1.792366 3.602207 4.923999 4.509854 4.969002 2.732296 3.139039 4.285840 3.096848 4.335162 4.847611 2.773073 3.182213 4.311022 4.143278 5.877679 6.757669 5.366658 0.000000 6.265060 5.853867 6.335133 2.311182 4.366545 5.785627 4.689265 5.304156 3.168003 3.428275 4.433221 3.743546 5.161466 5.704732 3.255145 3.523573 5.132015 5.011508 6.445162 7.331130 6.031773 0.964863 0.000000 4.983011 4.459051 5.162448 2.194534 3.618423 4.292760 4.327523 4.727727 1.746941 2.219289 3.919023 2.203783 4.205189 4.843593 3.089278 3.294459 3.644129 3.662250 5.546760 6.473364 5.101627 0.987831 1.552298 0.000000 2.732761 3.015916 3.044286 4.174185 4.546132 4.899528 2.817617 3.093682 2.812025 1.848765 1.852443 3.072841 4.811318 5.772203 4.344609 3.646634 3.994739 4.215784 4.051593 4.941017 4.312435 4.409129 4.554314 3.688951 0.000000 1.757126 2.156819 2.169590 4.478191 4.364482 4.331185 3.022374 2.976426 3.012155 2.177000 2.186052 2.965916 4.427999 5.387946 4.534299 3.872763 3.458297 3.719583 3.477176 4.340279 3.778340 4.854376 5.164666 4.093050 0.988671 0.000000 3.242688 3.668609 3.644167 5.047070 5.501464 5.663325 3.451513 3.772741 3.465536 2.498840 2.490596 3.828339 5.752956 6.716432 5.233253 4.489799 4.802437 5.108166 4.756259 5.583272 5.134489 5.166245 5.191806 4.433804 0.964994 1.562369 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:1.9841,1.7372,-.2412;1.3785,1.6073,-.9981;2.3448,.8421,-.082;-1.8738,-1.6277,.3257;-.0723,-1.9068,-.9258;.0881,1.1799,-3.144;.6643,-.9233,2.2086;1.427,-.9934,1.601;-1.8429,1.7686,-.335;-1.2675,1.8481,.4523;.4127,.0207,2.1581;-1.2231,1.5263,-1.0533;.5918,-1.6432,-1.6153;.5982,-2.3493,-2.2731;-1.0795,-2.196,.4315;-.5357,-1.7558,1.121;.096,.9939,-2.1973;.2415,.0245,-2.1079;2.5956,-.9753,.1547;3.4307,-1.4534,.0838;2.012,-1.3261,-.5537;-3.2643,-.5365,.0279;-3.7917,-.4407,.8301;-2.7916,.3245,-.0776;.0792,1.7888,1.7175;.8204,1.8715,1.0684;.207,2.4943,2.3634; 0.7787354 0.6543170 0.5994397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.38D-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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330089610053 -688.330089610 1 6.859652980140e+02 -2.850428400813e+03 8.646809093310e+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. PT66.100S Sat Oct 1 09:51:35 2022 -19.13057 -19.12998 -19.12980 -19.12784 -19.12009 -19.11611 -19.11386 -19.11321 -19.11100 -1.02997 -1.02036 -1.01870 -1.01419 -1.01002 -1.00262 -1.00071 -0.99255 -0.98844 -0.55014 -0.54075 -0.53884 -0.53227 -0.52982 -0.52378 -0.52295 -0.52129 -0.51807 -0.44220 -0.42640 -0.41791 -0.40650 -0.40520 -0.39279 -0.39013 -0.38479 -0.36718 -0.33278 -0.32844 -0.32662 -0.32587 -0.31991 -0.31869 -0.31745 -0.31443 -0.31218 0.00482 0.04176 0.04644 0.05179 0.07342 0.08645 0.09534 0.10207 0.10601 0.11559 0.12508 0.13328 0.13960 0.14166 0.15127 0.15295 0.15755 0.16919 0.17149 0.18500 0.19147 0.19746 0.20153 0.21481 0.21580 0.22364 0.22882 0.23301 0.24094 0.24504 0.25122 0.25546 0.25713 0.26188 0.26841 0.27311 0.27629 0.27771 0.28160 0.28876 0.29431 0.29988 0.30113 0.31055 0.31898 0.36243 0.37667 0.40858 0.43662 0.45307 0.46661 0.47789 0.49080 0.50795 0.52257 0.52859 0.53617 0.55028 0.55818 0.56389 0.57314 0.58269 0.59131 0.59665 0.61407 0.61659 0.62893 0.64377 0.65232 0.66965 0.67386 0.69015 0.93772 0.94156 0.95551 0.96060 0.97937 0.98429 0.99007 1.00022 1.00993 1.01745 1.02880 1.04228 1.04472 1.05558 1.06163 1.06691 1.07089 1.08037 1.08773 1.09614 1.09900 1.10855 1.11783 1.12845 1.13199 1.15024 1.17192 1.22271 1.24110 1.24430 1.26654 1.28114 1.28944 1.29153 1.29857 1.30797 1.33409 1.33775 1.34643 1.35947 1.37294 1.38091 1.39250 1.41545 1.43716 1.45214 1.45908 1.46805 1.48532 1.49224 1.52272 1.54412 1.55949 1.57357 1.57800 1.58651 1.60031 1.63324 1.64184 1.65910 1.67392 1.68051 1.71043 1.73069 1.73134 1.73568 1.76317 1.79165 1.79927 1.83003 1.85675 1.86078 2.02972 2.04077 2.04638 2.04897 2.05484 2.19637 2.21345 2.27064 2.29780 2.30515 2.31886 2.33630 2.34588 2.35616 2.37269 2.41274 2.44458 2.45863 2.52600 2.55297 2.56730 2.57706 2.60169 2.67195 2.68334 2.69365 2.70225 2.72433 2.73615 2.76878 2.77516 2.79516 2.81935 2.82277 2.83219 2.87038 3.06103 3.06843 3.07967 3.08300 3.09248 3.10319 3.11288 3.12074 3.12566 3.13326 3.14317 3.15032 3.15656 3.16119 3.16951 3.18164 3.18419 3.20882 3.28896 3.30948 3.31354 3.31713 3.34301 3.34480 3.36234 3.36693 3.39261 3.68069 3.70050 3.70424 3.70851 3.71274 3.73100 3.73797 3.75377 3.76602 3.90518 3.90804 3.91455 3.92176 3.92715 3.94319 3.94475 3.95718 3.96564 5.00432 5.01138 5.02277 5.02424 5.02746 5.03705 5.04788 5.05846 5.06796 5.36554 5.38973 5.40716 5.43447 5.44732 5.46664 5.48655 5.49494 5.53590 5.64074 5.66464 5.66839 5.67276 5.68107 5.68431 5.74593 5.74880 5.75848 49.88046 49.91587 49.91860 49.92415 49.92632 49.92990 49.93484 49.95398 49.97245 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 -0.725461 0.367061 0.371560 0.425726 0.417792 0.355800 -0.738084 0.366473 -0.731825 0.360001 0.376787 0.374035 -0.759130 0.351915 -0.809129 0.380806 -0.753368 0.403525 -0.742157 0.363388 0.381473 -0.768910 0.321078 0.421607 -0.753162 0.394980 0.347219 -0.00000 4.4677 -0.2863 -3.9365 5.9614 -62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851 -3.2730 -7.4955 10.7685 -10.6401 -9.6582 15.2851 41.0115 2.5679 -68.8941 29.3020 -38.8596 29.5099 -3.6002 25.8197 -8.8527 9.1262 -1028.9447 -919.5259 -573.2463 -119.9126 -113.6043 -60.8156 131.1635 -38.9178 78.2728 -390.5877 -301.6807 -178.3688 10.2939 -5.6870 4.5726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3300896 RMSD=1.636e-09 Dipole=0.5552896,-0.75061,-2.1515303 Quadrupole=-5.8190417,2.029933,3.7891086,0.9507026,3.9618284,15.8445643 PG=C01 [X(H18O9)] 0 1.7078208355 1.1450519263 -1.6513550331 0 0.7714625248 1.0677142315 -1.9229223804 0 1.9741928097 0.2184645594 -1.4863068788 0 -1.5727220293 -1.0558096812 1.6534700783 0 -0.8369719466 -1.9368958254 -0.236507084 0 -1.5421775804 0.6866357817 -2.899963927 0 1.6505741276 -0.7521971904 1.6980658108 0 1.9247682377 -1.0895818604 0.8225223063 0 -1.4706081839 2.1067630225 0.2535211928 0 -0.5485732473 2.1472308762 0.5780837615 0 1.5407212324 0.2089964742 1.5530758147 0 -1.3979389968 1.6244205867 -0.5956054622 0 -0.6454100571 -1.9407217551 -1.2107527605 0 -1.101524436 -2.7086539502 -1.5762939266 0 -0.9386057341 -1.7829696658 1.4682960154 0 -0.0496526989 -1.4016648308 1.6397535394 0 -1.0299142264 0.6337879402 -2.0840162489 0 -0.9883806774 -0.3203059663 -1.8457146097 0 2.0728708956 -1.5555953569 -0.9715803309 0 2.6531733903 -2.2299537337 -1.3448805892 0 1.1525657527 -1.8437407779 -1.1601116138 0 -2.7331420801 0.2942429515 1.8616950947 0 -2.7025496892 0.6244872899 2.7677655263 0 -2.292424207 0.9896779618 1.3158492186 0 1.2537665673 1.9286482271 0.9269766621 0 1.5072556895 1.7375701602 -0.0093478363 0 1.8129404523 2.6612187238 1.2131194828 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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7026,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; 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 CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.4680514329 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) -0.0259107457 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978007 0.000000 0.978141 1.535714 0.000000 5.150497 4.774425 4.905362 0.000000 4.239831 3.802465 3.756358 2.211256 0.000000 3.511646 2.540229 3.818700 4.875532 3.804502 0.000000 3.849864 4.146863 3.344719 3.237871 3.366596 5.779773 0.000000 3.340767 3.677160 2.654076 3.595004 3.076799 5.388095 0.977541 0.000000 3.828296 3.292933 4.296432 3.460080 4.122232 3.459242 4.472375 4.697762 0.000000 3.326571 3.027025 3.787637 3.530553 4.174545 3.900949 3.807531 4.080947 0.978329 0.000000 3.342529 3.662201 3.070152 3.362044 3.668908 5.437092 0.978255 1.538670 3.789257 3.012061 0.000000 3.315139 2.603458 3.760497 3.503216 3.623066 2.492050 4.494738 4.518548 0.979260 1.540227 3.905890 0.000000 3.905615 3.400794 3.405926 3.137953 0.992907 3.249713 3.891704 3.385921 4.382600 4.463258 4.127857 3.695260 0.000000 4.769602 4.229561 4.246900 3.658592 1.568639 3.670732 4.703531 4.187381 5.164561 5.341041 5.028628 4.452544 0.965081 0.000000 5.030816 4.748799 4.606497 0.982423 1.714753 5.054201 2.796272 3.016077 4.109589 4.048590 3.181537 4.010110 2.699658 3.186371 0.000000 4.517286 4.411884 4.061160 1.561904 2.103972 5.215138 1.820983 2.159537 4.031107 3.737743 2.265178 3.996486 2.961570 3.627343 0.982359 0.000000 2.818471 1.859893 3.091021 4.137413 3.171582 0.964872 4.838400 4.488666 2.797847 3.099835 4.474042 1.825421 2.745639 3.381542 4.297438 4.355507 0.000000 3.074826 2.242679 3.032538 3.623081 2.286009 1.559508 4.439481 4.024638 3.244996 3.486684 4.269461 2.347865 1.773853 2.406158 3.622779 3.768161 0.984280 0.000000 2.808710 3.079037 1.849857 4.520069 3.025377 4.670636 2.819715 1.859545 5.241182 4.794200 3.125837 4.722328 2.755826 3.431036 3.882485 3.368659 3.957043 3.414866 0.000000 3.518278 3.840518 2.544753 5.312901 3.673621 5.340950 3.528242 2.555124 6.194157 5.754018 3.947680 5.641731 3.313955 3.792158 4.584172 4.110885 4.723608 4.142283 0.964813 0.000000 3.079368 3.033758 2.243695 3.995531 2.195446 4.085527 3.099784 2.257408 4.948321 4.673655 3.424293 4.341876 1.801301 2.449940 3.359348 3.078962 3.428552 2.715614 0.982616 1.560488 0.000000 5.726041 5.215730 5.777011 1.792366 3.602207 4.923999 4.509854 4.969002 2.732296 3.139039 4.285840 3.096848 4.335162 4.847611 2.773073 3.182213 4.311022 4.143278 5.877679 6.757669 5.366658 0.000000 6.265060 5.853867 6.335133 2.311182 4.366545 5.785627 4.689265 5.304156 3.168003 3.428275 4.433221 3.743546 5.161466 5.704732 3.255145 3.523573 5.132015 5.011508 6.445162 7.331130 6.031773 0.964863 0.000000 4.983011 4.459051 5.162448 2.194534 3.618423 4.292760 4.327523 4.727727 1.746941 2.219289 3.919023 2.203783 4.205189 4.843593 3.089278 3.294459 3.644129 3.662250 5.546760 6.473364 5.101627 0.987831 1.552298 0.000000 2.732761 3.015916 3.044286 4.174185 4.546132 4.899528 2.817617 3.093682 2.812025 1.848765 1.852443 3.072841 4.811318 5.772203 4.344609 3.646634 3.994739 4.215784 4.051593 4.941017 4.312435 4.409129 4.554314 3.688951 0.000000 1.757126 2.156819 2.169590 4.478191 4.364482 4.331185 3.022374 2.976426 3.012155 2.177000 2.186052 2.965916 4.427999 5.387946 4.534299 3.872763 3.458297 3.719583 3.477176 4.340279 3.778340 4.854376 5.164666 4.093050 0.988671 0.000000 3.242688 3.668609 3.644167 5.047070 5.501464 5.663325 3.451513 3.772741 3.465536 2.498840 2.490596 3.828339 5.752956 6.716432 5.233253 4.489799 4.802437 5.108166 4.756259 5.583272 5.134489 5.166245 5.191806 4.433804 0.964994 1.562369 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:1.9841,1.7372,-.2412;1.3785,1.6073,-.9981;2.3448,.8421,-.082;-1.8738,-1.6277,.3257;-.0723,-1.9068,-.9258;.0881,1.1799,-3.144;.6643,-.9233,2.2086;1.427,-.9934,1.601;-1.8429,1.7686,-.335;-1.2675,1.8481,.4523;.4127,.0207,2.1581;-1.2231,1.5263,-1.0533;.5918,-1.6432,-1.6153;.5982,-2.3493,-2.2731;-1.0795,-2.196,.4315;-.5357,-1.7558,1.121;.096,.9939,-2.1973;.2415,.0245,-2.1079;2.5956,-.9753,.1547;3.4307,-1.4534,.0838;2.012,-1.3261,-.5537;-3.2643,-.5365,.0279;-3.7917,-.4407,.8301;-2.7916,.3245,-.0776;.0792,1.7888,1.7175;.8204,1.8715,1.0684;.207,2.4943,2.3634; 0.7787354 0.6543170 0.5994397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.38D-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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330089610053 -688.330089610 1 6.859652980140e+02 -2.850428400813e+03 8.646809093310e+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 7.7813 159.34 0.0210 0.000 44 46 -0.12347 45 46 0.67552 -688.044130462 2 Singlet-A 7.8316 158.31 0.0480 0.000 43 46 -0.11267 44 46 0.66069 44 47 0.11401 45 46 0.13679 3 Singlet-A 7.9015 156.91 0.0319 0.000 42 46 -0.26991 43 46 0.62319 4 Singlet-A 7.9389 156.17 0.0096 0.000 41 46 -0.13585 42 46 0.60658 43 46 0.25812 5 Singlet-A 7.9830 155.31 0.0148 0.000 40 46 0.10677 41 46 0.65764 42 46 0.11334 6 Singlet-A 8.0479 154.06 0.0037 0.000 40 46 0.66571 7 Singlet-A 8.1442 152.24 0.0880 0.000 37 46 0.15499 39 46 0.64779 39 48 0.11342 8 Singlet-A 8.1814 151.54 0.1677 0.000 38 46 0.66660 9 Singlet-A 8.2674 149.97 0.1990 0.000 37 46 0.65073 39 46 -0.16371 10 Singlet-A 8.8144 140.66 0.0249 0.000 41 46 -0.10192 41 47 0.21080 42 46 -0.10583 42 47 0.24804 43 47 0.18029 44 46 -0.12999 44 47 0.45519 44 49 0.11830 11 Singlet-A 8.8628 139.89 0.0001 0.000 45 47 0.68699 12 Singlet-A 8.9404 138.68 0.0111 0.000 39 48 -0.12265 41 47 -0.18607 42 47 -0.28369 43 47 -0.26749 44 47 0.43431 44 48 0.15297 45 48 -0.17029 13 Singlet-A 8.9915 137.89 0.0149 0.000 41 47 -0.15783 42 47 -0.11013 43 47 0.11242 44 47 0.17230 45 48 0.60746 14 Singlet-A 9.0239 137.40 0.0015 0.000 41 47 -0.27774 42 48 -0.12077 43 47 0.48004 44 48 0.28263 45 48 -0.14816 45 49 -0.16661 15 Singlet-A 9.0551 136.92 0.0503 0.000 39 46 0.11611 39 47 -0.11357 39 48 -0.15272 41 47 0.16549 41 48 -0.15193 42 47 0.15227 42 48 -0.14107 43 47 -0.21285 43 48 -0.13551 44 48 0.44700 45 48 0.19600 16 Singlet-A 9.0665 136.75 0.0255 0.000 38 47 -0.13406 40 47 0.17116 41 47 -0.34541 42 47 0.40896 42 49 -0.12251 43 47 -0.17379 45 49 -0.16281 17 Singlet-A 9.0919 136.37 0.0150 0.000 36 46 -0.10284 38 47 -0.12504 39 47 0.11468 40 47 0.18514 41 47 0.10871 42 48 -0.25939 43 48 0.51670 44 48 0.11653 18 Singlet-A 9.1197 135.95 0.0200 0.000 39 47 0.16697 39 48 0.31037 40 47 -0.10055 42 47 0.14445 42 48 0.32293 44 48 0.31274 44 49 0.16551 45 49 0.16466 19 Singlet-A 9.1351 135.72 0.0478 0.000 39 47 -0.11398 39 48 -0.20254 41 47 -0.22876 41 48 -0.18044 42 47 0.14409 45 49 0.51394 45 51 0.11039 20 Singlet-A 9.1565 135.41 0.0218 0.000 38 47 -0.25847 38 49 0.10127 40 46 0.10159 40 47 0.40556 41 47 0.14862 42 47 -0.13907 42 48 0.22585 43 47 0.14756 43 48 -0.20734 45 49 0.14150 PT2998.900S Sat Oct 1 09:57:54 2022 -19.13057 -19.12998 -19.12980 -19.12784 -19.12009 -19.11611 -19.11386 -19.11321 -19.11100 -1.02997 -1.02036 -1.01870 -1.01419 -1.01002 -1.00262 -1.00071 -0.99255 -0.98844 -0.55014 -0.54075 -0.53884 -0.53227 -0.52982 -0.52378 -0.52295 -0.52129 -0.51807 -0.44220 -0.42640 -0.41791 -0.40650 -0.40520 -0.39279 -0.39013 -0.38479 -0.36718 -0.33278 -0.32844 -0.32662 -0.32587 -0.31991 -0.31869 -0.31745 -0.31443 -0.31218 0.00482 0.04176 0.04644 0.05179 0.07342 0.08645 0.09534 0.10207 0.10601 0.11559 0.12508 0.13328 0.13960 0.14166 0.15127 0.15295 0.15755 0.16919 0.17149 0.18500 0.19147 0.19746 0.20153 0.21481 0.21580 0.22364 0.22882 0.23301 0.24094 0.24504 0.25122 0.25546 0.25713 0.26188 0.26841 0.27311 0.27629 0.27771 0.28160 0.28876 0.29431 0.29988 0.30113 0.31055 0.31898 0.36243 0.37667 0.40858 0.43662 0.45307 0.46661 0.47789 0.49080 0.50795 0.52257 0.52859 0.53617 0.55028 0.55818 0.56389 0.57314 0.58269 0.59131 0.59665 0.61407 0.61659 0.62893 0.64377 0.65232 0.66965 0.67386 0.69015 0.93772 0.94156 0.95551 0.96060 0.97937 0.98429 0.99007 1.00022 1.00993 1.01745 1.02880 1.04228 1.04472 1.05558 1.06163 1.06691 1.07089 1.08037 1.08773 1.09614 1.09900 1.10855 1.11783 1.12845 1.13199 1.15024 1.17192 1.22271 1.24110 1.24430 1.26654 1.28114 1.28944 1.29153 1.29857 1.30797 1.33409 1.33775 1.34643 1.35947 1.37294 1.38091 1.39250 1.41545 1.43716 1.45214 1.45908 1.46805 1.48532 1.49224 1.52272 1.54412 1.55949 1.57357 1.57800 1.58651 1.60031 1.63324 1.64184 1.65910 1.67392 1.68051 1.71043 1.73069 1.73134 1.73568 1.76317 1.79165 1.79927 1.83003 1.85675 1.86078 2.02972 2.04077 2.04638 2.04897 2.05484 2.19637 2.21345 2.27064 2.29780 2.30515 2.31886 2.33630 2.34588 2.35616 2.37269 2.41274 2.44458 2.45863 2.52600 2.55297 2.56730 2.57706 2.60169 2.67195 2.68334 2.69365 2.70225 2.72433 2.73615 2.76878 2.77516 2.79516 2.81935 2.82277 2.83219 2.87038 3.06103 3.06843 3.07967 3.08300 3.09248 3.10319 3.11288 3.12074 3.12566 3.13326 3.14317 3.15032 3.15656 3.16119 3.16951 3.18164 3.18419 3.20882 3.28896 3.30948 3.31354 3.31713 3.34301 3.34480 3.36234 3.36693 3.39261 3.68069 3.70050 3.70424 3.70851 3.71274 3.73100 3.73797 3.75377 3.76602 3.90518 3.90804 3.91455 3.92176 3.92715 3.94319 3.94475 3.95718 3.96564 5.00432 5.01138 5.02277 5.02424 5.02746 5.03705 5.04788 5.05846 5.06796 5.36554 5.38973 5.40716 5.43447 5.44732 5.46664 5.48655 5.49494 5.53590 5.64074 5.66464 5.66839 5.67276 5.68107 5.68431 5.74593 5.74880 5.75848 49.88046 49.91587 49.91860 49.92415 49.92632 49.92990 49.93484 49.95398 49.97245 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 -0.725461 0.367061 0.371560 0.425726 0.417792 0.355800 -0.738084 0.366473 -0.731825 0.360001 0.376787 0.374035 -0.759130 0.351915 -0.809129 0.380806 -0.753368 0.403525 -0.742157 0.363388 0.381473 -0.768910 0.321078 0.421607 -0.753162 0.394980 0.347219 0.00000 4.4677 -0.2863 -3.9365 5.9614 -62.9317 -67.1543 -48.8902 -10.6401 -9.6582 15.2851 -3.2730 -7.4955 10.7685 -10.6401 -9.6582 15.2851 41.0115 2.5679 -68.8941 29.3020 -38.8596 29.5099 -3.6002 25.8197 -8.8527 9.1262 -1028.9447 -919.5259 -573.2463 -119.9126 -113.6043 -60.8156 131.1635 -38.9178 78.2728 -390.5877 -301.6807 -178.3688 10.2939 -5.6870 4.5726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3300896 RMSD=1.636e-09 PG=C01 [X(H18O9)] 0 1.7078208355 1.1450519263 -1.6513550331 0 0.7714625248 1.0677142315 -1.9229223804 0 1.9741928097 0.2184645594 -1.4863068788 0 -1.5727220293 -1.0558096812 1.6534700783 0 -0.8369719466 -1.9368958254 -0.236507084 0 -1.5421775804 0.6866357817 -2.899963927 0 1.6505741276 -0.7521971904 1.6980658108 0 1.9247682377 -1.0895818604 0.8225223063 0 -1.4706081839 2.1067630225 0.2535211928 0 -0.5485732473 2.1472308762 0.5780837615 0 1.5407212324 0.2089964742 1.5530758147 0 -1.3979389968 1.6244205867 -0.5956054622 0 -0.6454100571 -1.9407217551 -1.2107527605 0 -1.101524436 -2.7086539502 -1.5762939266 0 -0.9386057341 -1.7829696658 1.4682960154 0 -0.0496526989 -1.4016648308 1.6397535394 0 -1.0299142264 0.6337879402 -2.0840162489 0 -0.9883806774 -0.3203059663 -1.8457146097 0 2.0728708956 -1.5555953569 -0.9715803309 0 2.6531733903 -2.2299537337 -1.3448805892 0 1.1525657527 -1.8437407779 -1.1601116138 0 -2.7331420801 0.2942429515 1.8616950947 0 -2.7025496892 0.6244872899 2.7677655263 0 -2.292424207 0.9896779618 1.3158492186 0 1.2537665673 1.9286482271 0.9269766621 0 1.5072556895 1.7375701602 -0.0093478363 0 1.8129404523 2.6612187238 1.2131194828 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:1.7078,1.1451,-1.6514;.7715,1.0677,-1.9229;1.9742,.2185,-1.4863;-1.5727,-1.0558,1.6535;-.837,-1.9369,-.2365;-1.5422,.6866,-2.9;1.6506,-.7522,1.6981;1.9248,-1.0896,.8225;-1.4706,2.1068,.2535;-.5486,2.1472,.5781;1.5407,.209,1.5531;-1.3979,1.6244,-.5956;-.6454,-1.9407,-1.2108;-1.1015,-2.7087,-1.5763;-.9386,-1.783,1.4683;-.0497,-1.4017,1.6398;-1.0299,.6338,-2.084;-.9884,-.3203,-1.8457;2.0729,-1.5556,-.9716;2.6532,-2.23,-1.3449;1.1526,-1.8437,-1.1601;-2.7331,.2942,1.8617;-2.7026,.6245,2.7678;-2.2924,.9897,1.3158;1.2538,1.9286,.927;1.5073,1.7376,-.0093;1.8129,2.6612,1.2131; 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 CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.4680514329 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) -0.0259107457 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978007 0.000000 0.978141 1.535714 0.000000 5.150497 4.774425 4.905362 0.000000 4.239831 3.802465 3.756358 2.211256 0.000000 3.511646 2.540229 3.818700 4.875532 3.804502 0.000000 3.849864 4.146863 3.344719 3.237871 3.366596 5.779773 0.000000 3.340767 3.677160 2.654076 3.595004 3.076799 5.388095 0.977541 0.000000 3.828296 3.292933 4.296432 3.460080 4.122232 3.459242 4.472375 4.697762 0.000000 3.326571 3.027025 3.787637 3.530553 4.174545 3.900949 3.807531 4.080947 0.978329 0.000000 3.342529 3.662201 3.070152 3.362044 3.668908 5.437092 0.978255 1.538670 3.789257 3.012061 0.000000 3.315139 2.603458 3.760497 3.503216 3.623066 2.492050 4.494738 4.518548 0.979260 1.540227 3.905890 0.000000 3.905615 3.400794 3.405926 3.137953 0.992907 3.249713 3.891704 3.385921 4.382600 4.463258 4.127857 3.695260 0.000000 4.769602 4.229561 4.246900 3.658592 1.568639 3.670732 4.703531 4.187381 5.164561 5.341041 5.028628 4.452544 0.965081 0.000000 5.030816 4.748799 4.606497 0.982423 1.714753 5.054201 2.796272 3.016077 4.109589 4.048590 3.181537 4.010110 2.699658 3.186371 0.000000 4.517286 4.411884 4.061160 1.561904 2.103972 5.215138 1.820983 2.159537 4.031107 3.737743 2.265178 3.996486 2.961570 3.627343 0.982359 0.000000 2.818471 1.859893 3.091021 4.137413 3.171582 0.964872 4.838400 4.488666 2.797847 3.099835 4.474042 1.825421 2.745639 3.381542 4.297438 4.355507 0.000000 3.074826 2.242679 3.032538 3.623081 2.286009 1.559508 4.439481 4.024638 3.244996 3.486684 4.269461 2.347865 1.773853 2.406158 3.622779 3.768161 0.984280 0.000000 2.808710 3.079037 1.849857 4.520069 3.025377 4.670636 2.819715 1.859545 5.241182 4.794200 3.125837 4.722328 2.755826 3.431036 3.882485 3.368659 3.957043 3.414866 0.000000 3.518278 3.840518 2.544753 5.312901 3.673621 5.340950 3.528242 2.555124 6.194157 5.754018 3.947680 5.641731 3.313955 3.792158 4.584172 4.110885 4.723608 4.142283 0.964813 0.000000 3.079368 3.033758 2.243695 3.995531 2.195446 4.085527 3.099784 2.257408 4.948321 4.673655 3.424293 4.341876 1.801301 2.449940 3.359348 3.078962 3.428552 2.715614 0.982616 1.560488 0.000000 5.726041 5.215730 5.777011 1.792366 3.602207 4.923999 4.509854 4.969002 2.732296 3.139039 4.285840 3.096848 4.335162 4.847611 2.773073 3.182213 4.311022 4.143278 5.877679 6.757669 5.366658 0.000000 6.265060 5.853867 6.335133 2.311182 4.366545 5.785627 4.689265 5.304156 3.168003 3.428275 4.433221 3.743546 5.161466 5.704732 3.255145 3.523573 5.132015 5.011508 6.445162 7.331130 6.031773 0.964863 0.000000 4.983011 4.459051 5.162448 2.194534 3.618423 4.292760 4.327523 4.727727 1.746941 2.219289 3.919023 2.203783 4.205189 4.843593 3.089278 3.294459 3.644129 3.662250 5.546760 6.473364 5.101627 0.987831 1.552298 0.000000 2.732761 3.015916 3.044286 4.174185 4.546132 4.899528 2.817617 3.093682 2.812025 1.848765 1.852443 3.072841 4.811318 5.772203 4.344609 3.646634 3.994739 4.215784 4.051593 4.941017 4.312435 4.409129 4.554314 3.688951 0.000000 1.757126 2.156819 2.169590 4.478191 4.364482 4.331185 3.022374 2.976426 3.012155 2.177000 2.186052 2.965916 4.427999 5.387946 4.534299 3.872763 3.458297 3.719583 3.477176 4.340279 3.778340 4.854376 5.164666 4.093050 0.988671 0.000000 3.242688 3.668609 3.644167 5.047070 5.501464 5.663325 3.451513 3.772741 3.465536 2.498840 2.490596 3.828339 5.752956 6.716432 5.233253 4.489799 4.802437 5.108166 4.756259 5.583272 5.134489 5.166245 5.191806 4.433804 0.964994 1.562369 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:1.9841,1.7372,-.2412;1.3785,1.6073,-.9981;2.3448,.8421,-.082;-1.8738,-1.6277,.3257;-.0723,-1.9068,-.9258;.0881,1.1799,-3.144;.6643,-.9233,2.2086;1.427,-.9934,1.601;-1.8429,1.7686,-.335;-1.2675,1.8481,.4523;.4127,.0207,2.1581;-1.2231,1.5263,-1.0533;.5918,-1.6432,-1.6153;.5982,-2.3493,-2.2731;-1.0795,-2.196,.4315;-.5357,-1.7558,1.121;.096,.9939,-2.1973;.2415,.0245,-2.1079;2.5956,-.9753,.1547;3.4307,-1.4534,.0838;2.012,-1.3261,-.5537;-3.2643,-.5365,.0279;-3.7917,-.4407,.8301;-2.7916,.3245,-.0776;.0792,1.7888,1.7175;.8204,1.8715,1.0684;.207,2.4943,2.3634; 0.7787354 0.6543170 0.5994397 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= 1.35D-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= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.337193060056 -688.353962397139 -0.016769337082 -688.354033350162 -0.000070953023 -688.354045983256 -0.000012633094 -688.354052747516 -0.000006764260 -688.354052805743 -0.000000058226 -688.354052809546 -0.000000003804 -688.354052810154 -0.000000000608 -688.354052810 8 6.859049676403e+02 -2.850613768116e+03 8.649026438079e+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. PT923.500S Sat Oct 1 09:59:50 2022 -19.13034 -19.12969 -19.12961 -19.12744 -19.11986 -19.11607 -19.11383 -19.11317 -19.11073 -1.02910 -1.01940 -1.01787 -1.01319 -1.00906 -1.00161 -0.99968 -0.99152 -0.98734 -0.54916 -0.53980 -0.53769 -0.53127 -0.52866 -0.52280 -0.52192 -0.52031 -0.51701 -0.44229 -0.42652 -0.41790 -0.40665 -0.40536 -0.39292 -0.39031 -0.38502 -0.36742 -0.33301 -0.32877 -0.32683 -0.32610 -0.32005 -0.31891 -0.31769 -0.31468 -0.31242 0.00364 0.03997 0.04469 0.05016 0.07133 0.08464 0.09414 0.10106 0.10529 0.11466 0.12371 0.13205 0.13753 0.14021 0.14973 0.15118 0.15617 0.16768 0.17031 0.18338 0.18870 0.19534 0.19843 0.21140 0.21234 0.21920 0.22536 0.22780 0.23412 0.24198 0.24664 0.25318 0.25523 0.25783 0.26614 0.26876 0.27097 0.27360 0.27784 0.28559 0.29124 0.29679 0.29808 0.30061 0.31445 0.34713 0.36014 0.38828 0.41466 0.44220 0.44649 0.45371 0.46583 0.48446 0.48821 0.49421 0.50768 0.51306 0.51558 0.52147 0.52668 0.53754 0.54282 0.55344 0.55390 0.56032 0.56695 0.57281 0.58353 0.58494 0.59749 0.62028 0.63758 0.64284 0.65446 0.66541 0.67488 0.67755 0.68576 0.69909 0.70057 0.71482 0.72099 0.74681 0.75180 0.78080 0.78377 0.80558 0.82668 0.83751 0.84469 0.85125 0.85617 0.85867 0.86104 0.86687 0.87730 0.88358 0.88965 0.89325 0.89867 0.90915 0.91232 0.91766 0.92177 0.93258 0.93673 0.94715 0.96428 0.96462 0.97724 0.98186 0.99559 0.99897 1.00375 1.01046 1.01325 1.02703 1.03711 1.04200 1.04461 1.05571 1.06580 1.07401 1.07503 1.08775 1.09672 1.10346 1.10666 1.10885 1.12371 1.13345 1.13839 1.14294 1.15136 1.18562 1.18727 1.19989 1.20492 1.21473 1.23456 1.24213 1.25202 1.26329 1.26780 1.27596 1.28152 1.29125 1.31113 1.31702 1.33018 1.33477 1.35815 1.36732 1.38233 1.39359 1.40415 1.42068 1.42663 1.44174 1.45038 1.46239 1.48474 1.50037 1.50452 1.51431 1.52776 1.53369 1.53937 1.55065 1.57000 1.57735 1.57781 1.58814 1.59722 1.60360 1.63241 1.67595 1.69634 1.70267 1.73631 1.74258 1.76446 1.78078 1.79496 1.81913 1.86701 1.88694 1.90369 1.94717 1.98486 2.03116 2.06985 2.08432 2.10057 2.14808 2.17571 2.18164 2.21067 2.22446 2.23487 2.26089 2.27199 2.30132 2.33412 2.34808 2.36901 2.70116 2.71328 2.72807 2.73622 2.74221 2.75305 2.77003 2.77091 2.79591 2.81186 2.81784 2.85690 2.89164 2.89908 2.93972 2.98265 3.00028 3.02985 3.06771 3.09322 3.12259 3.15553 3.18841 3.19232 3.19719 3.20664 3.21485 3.22612 3.23802 3.26184 3.29478 3.30437 3.31767 3.32121 3.34442 3.35539 3.37004 3.37795 3.38357 3.40831 3.41732 3.42213 3.42833 3.44102 3.44587 3.45564 3.46238 3.47141 3.48110 3.48609 3.49816 3.50869 3.51749 3.52350 3.52666 3.54203 3.55286 3.57191 3.57786 3.59988 3.61152 3.62423 3.64699 3.80345 3.80976 3.82044 3.84728 3.90371 3.92858 3.96766 3.97967 4.00221 4.01274 4.02428 4.04070 4.06801 4.07666 4.10295 4.10979 4.11521 4.15050 4.15978 4.17614 4.18442 4.19292 4.19608 4.22731 4.25770 4.25930 4.29174 4.32634 4.34191 4.34447 4.35780 4.36601 4.38119 4.39139 4.40405 4.45567 4.63690 4.64654 4.65076 4.65424 4.66097 4.72268 4.75583 4.77455 4.77997 4.83622 4.84544 4.85002 4.85474 4.87943 4.88869 4.90562 4.91346 4.93173 5.01891 5.03906 5.04278 5.05231 5.06641 5.10869 5.15758 5.16482 5.18291 5.18852 5.20450 5.20733 5.21304 5.23419 5.26015 5.26175 5.27308 5.27988 5.28476 5.29108 5.29467 5.31041 5.31391 5.33238 5.34868 5.35686 5.35961 5.37277 5.38101 5.39226 5.39894 5.40892 5.41794 5.42718 5.43340 5.43870 5.45075 5.45712 5.46380 5.47219 5.47516 5.52585 5.53475 5.54248 5.55724 5.57865 5.58419 5.58964 5.59145 5.59404 5.59740 5.60319 5.60818 5.62856 5.65659 5.66665 5.67617 5.68836 5.72046 5.73834 5.75336 5.75919 5.78000 5.79118 5.81279 5.82068 5.85251 5.88903 5.91501 5.92609 5.94545 5.96155 6.93950 6.94221 6.95430 6.96514 6.98159 6.99626 7.00382 7.00956 7.01744 7.02517 7.03849 7.07048 7.07344 7.07747 7.10830 7.11999 7.12688 7.19144 14.36255 14.36703 14.37792 14.37970 14.38287 14.38584 14.38783 14.39152 14.39896 14.40329 14.40484 14.41043 14.41484 14.42816 14.43159 14.44907 14.45386 14.45795 14.46627 14.47651 14.48125 14.48712 14.48971 14.49299 14.50638 14.51632 14.52799 14.66439 14.67014 14.67450 14.67682 14.68588 14.69360 14.70142 14.70300 14.71062 15.04908 15.05639 15.06334 15.06652 15.06903 15.07225 15.08512 15.08915 15.09233 50.01406 50.02249 50.02707 50.02974 50.04570 50.07437 50.08190 50.08409 50.11507 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 -0.804350 0.393752 0.390964 0.464839 0.500201 0.316094 -0.804365 0.387891 -0.835898 0.407952 0.405358 0.415150 -0.793875 0.313991 -0.906484 0.438444 -0.747340 0.450523 -0.716234 0.322466 0.417448 -0.826458 0.297959 0.507117 -0.768469 0.469394 0.303930 -0.00000 4.3247 -0.2953 -3.8355 5.7880 -62.1891 -66.1137 -48.4949 -10.2808 -9.2572 14.8521 -3.2565 -7.1812 10.4377 -10.2808 -9.2572 14.8521 39.9982 2.2352 -66.7894 28.2597 -37.9759 28.6766 -3.7902 25.1625 -8.6377 8.7451 -1019.9028 -909.3104 -568.3841 -115.6239 -108.2250 -57.4358 128.0003 -38.3422 75.3152 -384.4182 -301.1770 -176.4440 10.1424 -5.2677 3.4388 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3540528 RMSD=7.150e-09 Dipole=0.5310495,-0.734766,-2.0889383 Quadrupole=-5.600805,2.0118149,3.5889901,0.9731174,3.8864898,15.323707 PG=C01 [X(H18O9)] 0 1.7078208355 1.1450519263 -1.6513550331 0 0.7714625248 1.0677142315 -1.9229223804 0 1.9741928097 0.2184645594 -1.4863068788 0 -1.5727220293 -1.0558096812 1.6534700783 0 -0.8369719466 -1.9368958254 -0.236507084 0 -1.5421775804 0.6866357817 -2.899963927 0 1.6505741276 -0.7521971904 1.6980658108 0 1.9247682377 -1.0895818604 0.8225223063 0 -1.4706081839 2.1067630225 0.2535211928 0 -0.5485732473 2.1472308762 0.5780837615 0 1.5407212324 0.2089964742 1.5530758147 0 -1.3979389968 1.6244205867 -0.5956054622 0 -0.6454100571 -1.9407217551 -1.2107527605 0 -1.101524436 -2.7086539502 -1.5762939266 0 -0.9386057341 -1.7829696658 1.4682960154 0 -0.0496526989 -1.4016648308 1.6397535394 0 -1.0299142264 0.6337879402 -2.0840162489 0 -0.9883806774 -0.3203059663 -1.8457146097 0 2.0728708956 -1.5555953569 -0.9715803309 0 2.6531733903 -2.2299537337 -1.3448805892 0 1.1525657527 -1.8437407779 -1.1601116138 0 -2.7331420801 0.2942429515 1.8616950947 0 -2.7025496892 0.6244872899 2.7677655263 0 -2.292424207 0.9896779618 1.3158492186 0 1.2537665673 1.9286482271 0.9269766621 0 1.5072556895 1.7375701602 -0.0093478363 0 1.8129404523 2.6612187238 1.2131194828