Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF75 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:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7593;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2555,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211527/Gau-29860.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211527/" 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 CONF75 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 8 9 9 10 12 13 13 14 15 17 17 19 19 22 22 23 25 25 2 3 21 17 13 7 15 13 9 17 8 11 19 10 12 19 22 14 24 15 16 18 26 20 21 23 24 25 26 27 0.9737 0.9793 1.7053 1.9049 1.7825 1.7302 0.9854 0.9625 1.7209 0.9889 0.9786 0.9625 1.7728 0.9747 0.9812 1.8497 1.8159 0.9898 1.8289 1.6869 0.9623 0.9622 1.8162 0.9614 0.99 0.9765 0.9763 1.8602 0.9776 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 14 2 2 2 6 6 18 8 8 8 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 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 3 21 21 8 11 11 10 12 12 5 14 24 14 24 24 14 16 16 6 18 26 18 26 26 10 20 21 20 21 21 23 24 24 26 27 27 103.7807 99.4444 97.9421 99.779 102.3336 104.0448 98.1966 94.5157 104.3804 117.5153 109.0719 103.3346 105.9253 113.9318 106.5843 97.3229 104.5599 104.8952 92.6717 119.8101 118.6599 105.6228 94.7264 116.26 87.4315 124.96 116.9635 121.2206 95.3133 106.6186 94.1592 101.2833 103.8444 93.387 101.6064 104.2661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 9 7 9 9 13 1 22 13 17 1 1 7 9 7 9 9 13 1 22 13 17 2 3 4 6 8 10 12 14 21 23 24 26 2 3 4 6 8 10 12 14 21 23 24 26 17 13 15 17 19 19 22 15 19 25 22 25 17 13 15 17 19 19 22 15 19 25 22 25 10 6 1 1 5 2 1 10 4 1 6 4 10 6 1 1 5 2 1 10 4 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2647 173.2433 173.8883 174.616 169.1425 173.4512 172.988 177.9364 170.2227 175.9313 169.413 171.6557 173.0237 177.0271 188.7323 185.1735 173.4801 171.5902 180.8549 170.9712 175.0146 181.5777 185.7602 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 4 4 4 11 11 11 10 10 10 12 12 12 6 6 6 12 12 12 6 6 10 10 3 3 5 5 24 24 3 3 5 5 14 14 2 2 6 6 18 18 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 8 10 20 8 10 20 14 16 14 16 10 20 21 10 20 21 2 18 26 2 18 26 8 20 21 8 20 21 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 23 27 23 27 23 27 26 27 26 27 -89.8585 147.6495 36.1518 170.0043 47.5123 -63.9854 -81.9778 170.117 12.6067 16.4924 -91.4128 111.0769 -111.6343 -24.4517 99.3794 -6.8488 80.3339 -155.8351 57.2157 -48.993 -48.8469 -155.0556 -119.7706 113.8194 -26.0807 -15.5066 -141.9166 78.1833 -22.369 99.7114 -141.0178 82.2884 -155.6312 -36.3604 138.8118 -89.4278 21.8797 43.8259 175.5862 -73.1062 36.2133 -68.05 134.0594 29.7962 -71.0742 35.4371 159.9453 -93.5433 37.7115 144.2229 25.3177 -71.0216 153.1436 56.8042 -89.4627 174.198 -53.8872 -154.7988 39.6346 -61.2769 148.236 47.3244 -36.3834 68.151 64.7821 169.3164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 604.5693033882 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= 2.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 49 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00152 0.00272 0.00318 0.00325 0.00359 0.00471 0.00517 0.00569 0.00615 0.00819 0.00867 0.00940 0.01071 0.01283 0.01351 0.01565 0.02024 0.02098 0.02700 0.02908 0.03306 0.03369 0.03489 0.03697 0.03929 0.04037 0.04406 0.04461 0.04557 0.04854 0.04902 0.05124 0.05169 0.05390 0.05560 0.05582 0.05758 0.05792 0.05942 0.06121 0.06170 0.06287 0.06474 0.06592 0.06711 0.06936 0.07056 0.07400 0.07500 0.07986 0.08000 0.08537 0.08848 0.09740 0.11058 0.11323 0.42197 0.44941 0.46802 0.47083 0.48039 0.48209 0.49329 0.49543 0.50201 0.50891 0.51824 0.52923 0.54950 0.54975 0.55075 0.55601 0.56725 0.65137 -1.46603699e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.84725 1.85192 3.32408 3.54215 3.41420 3.35118 1.86337 1.82364 3.33929 1.86639 1.85221 1.83162 3.43096 1.84490 1.85281 3.54110 3.52648 1.86337 3.46812 3.33451 1.82388 1.82376 3.44461 1.82267 1.86766 1.85258 1.85153 3.49310 1.85340 1.82380 1.82882 1.77434 1.76311 1.77010 1.79547 1.81260 1.75630 1.63356 1.80597 2.10715 1.98164 1.60494 1.85673 2.07971 1.81100 1.63357 1.83611 1.92905 1.61630 2.09103 1.97721 1.85537 1.67311 2.10271 1.40755 2.22835 1.93219 2.27512 1.66553 1.86491 1.58342 1.92513 1.81448 1.65235 1.92672 1.83186 2.96238 3.06967 3.02051 2.98098 3.03286 2.89049 3.03302 2.94599 3.07183 2.93515 3.11770 2.90789 3.08336 3.03560 3.03113 3.36222 3.23942 2.91647 3.02892 3.22137 2.95188 3.11694 3.08556 3.18706 -1.51866 2.50699 0.67466 2.95081 0.69328 -1.13905 -1.54079 2.84478 0.13415 0.25063 -1.64698 1.92557 -1.71748 -0.32126 2.02685 0.14348 1.53970 -2.39538 1.17044 -0.76466 -0.68477 -2.61986 -2.41721 1.52033 -0.81099 -0.58333 -2.92897 1.02290 -0.50818 1.62049 -2.48541 1.29653 -2.85798 -0.68070 2.31965 -1.63185 0.38129 0.68165 3.01333 -1.25671 0.71203 -1.10759 2.46421 0.64459 -1.10296 0.74984 2.74620 -1.68419 0.55042 2.40322 0.37335 -1.30351 2.59442 0.91756 -1.62602 2.98030 -0.88453 -2.80679 0.75173 -1.17053 2.70739 0.78513 -0.63969 1.22220 1.28105 -3.14024 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00004 -0.00044 -0.00013 -0.00044 0.00007 -0.00001 -0.00000 -0.00032 0.00003 -0.00001 0.00007 0.00047 0.00001 0.00001 -0.00012 0.00023 0.00004 -0.00025 -0.00031 -0.00001 0.00001 0.00002 -0.00000 0.00005 -0.00003 0.00002 0.00093 -0.00002 -0.00002 0.00005 -0.00016 0.00046 0.00009 -0.00002 -0.00009 -0.00027 0.00008 0.00003 0.00006 -0.00034 0.00001 0.00008 0.00020 -0.00005 0.00032 0.00009 -0.00000 -0.00015 0.00038 0.00011 -0.00003 -0.00030 -0.00024 -0.00039 -0.00015 -0.00051 0.00094 0.00014 -0.00001 -0.00076 0.00052 0.00002 0.00035 0.00033 0.00007 -0.00002 0.00023 -0.00015 0.00027 -0.00006 -0.00013 0.00013 -0.00006 0.00015 -0.00033 -0.00023 -0.00026 0.00004 -0.00002 -0.00025 0.00001 -0.00008 0.00014 0.00023 0.00028 -0.00001 0.00026 -0.00080 -0.00008 -0.00027 0.00001 0.00007 -0.00028 0.00001 0.00006 0.00002 0.00009 -0.00037 0.00047 0.00054 0.00008 -0.00020 -0.00055 0.00059 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0.00047 -0.00004 0.00013 -0.00038 -0.00040 -0.00091 -0.00027 0.00003 0.00003 0.00033 1.84726 1.85196 3.32390 3.54187 3.41393 3.35142 1.86333 1.82363 3.33898 1.86641 1.85218 1.83165 3.43160 1.84488 1.85283 3.54130 3.52671 1.86342 3.46808 3.33404 1.82388 1.82376 3.44491 1.82266 1.86767 1.85254 1.85154 3.49404 1.85336 1.82379 1.82883 1.77419 1.76373 1.77027 1.79561 1.81252 1.75601 1.63348 1.80601 2.10722 1.98116 1.60501 1.85682 2.07994 1.81097 1.63375 1.83618 1.92915 1.61614 2.09156 1.97737 1.85532 1.67266 2.10234 1.40721 2.22798 1.93167 2.27617 1.66577 1.86493 1.58262 1.92553 1.81444 1.65263 1.92714 1.83196 2.96255 3.06984 3.02048 2.98123 3.03276 2.89043 3.03335 2.94604 3.07188 2.93485 3.11747 2.90773 3.08334 3.03554 3.03089 3.36208 3.23932 2.91662 3.02925 3.22166 2.95155 3.11721 3.08485 3.18706 -1.51900 2.50704 0.67476 2.95043 0.69329 -1.13899 -1.54079 2.84481 0.13362 0.25128 -1.64631 1.92569 -1.71772 -0.32183 2.02760 0.14332 1.53922 -2.39454 1.17064 -0.76461 -0.68455 -2.61980 -2.41725 1.51931 -0.81076 -0.58321 -2.92984 1.02328 -0.50856 1.62066 -2.48598 1.29618 -2.85778 -0.68123 2.31955 -1.63220 0.38174 0.68165 3.01308 -1.25616 0.71279 -1.10659 2.46474 0.64536 -1.10273 0.75023 2.74663 -1.68360 0.55063 2.40359 0.37263 -1.30349 2.59399 0.91787 -1.62621 2.98086 -0.88406 -2.80682 0.75186 -1.17091 2.70698 0.78422 -0.63996 1.22223 1.28108 -3.13991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001298 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.278860e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 8 9 9 10 12 13 13 14 15 17 17 19 19 22 22 23 25 25 2 3 21 17 13 7 15 13 9 17 8 11 19 10 12 19 22 14 24 15 16 18 26 20 21 23 24 25 26 27 0.9775 0.98 1.759 1.8744 1.8067 1.7734 0.9861 0.965 1.7671 0.9877 0.9801 0.9693 1.8156 0.9763 0.9805 1.8739 1.8661 0.9861 1.8353 1.7645 0.9652 0.9651 1.8228 0.9645 0.9883 0.9803 0.9798 1.8485 0.9808 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 14 2 2 2 6 6 18 8 8 8 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 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 3 21 21 8 11 11 10 12 12 5 14 24 14 24 24 14 16 16 6 18 26 18 26 26 10 20 21 20 21 21 23 24 24 26 27 27 104.7836 101.6624 101.0189 101.4193 102.8727 103.8544 100.6284 93.5963 103.4742 120.7306 113.5397 91.9562 106.3829 119.1585 103.7627 93.5964 105.2016 110.5263 92.6071 119.807 113.2858 106.3047 95.8621 120.4762 80.6468 127.6748 110.7062 130.3546 95.4277 106.8515 90.723 110.302 103.9618 94.6726 110.3932 104.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 7 9 7 9 9 13 1 22 13 17 1 1 7 9 7 9 9 13 1 22 13 2 3 4 6 8 10 12 14 21 23 24 26 2 3 4 6 8 10 12 14 21 23 24 17 13 15 17 19 19 22 15 19 25 22 25 17 13 15 17 19 19 22 15 19 25 22 10 6 1 1 5 2 1 10 4 1 6 4 10 6 1 1 5 2 1 10 4 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8793 173.0627 170.7977 173.7703 165.6126 173.779 168.793 176.0031 168.172 178.6312 166.6098 176.6636 173.9268 173.6709 192.6412 185.6051 167.1012 173.5441 184.5708 169.1302 178.5875 176.7894 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 4 4 4 11 11 11 10 10 10 12 12 12 6 6 6 12 12 12 6 6 10 10 3 3 5 5 24 24 3 3 5 5 14 14 2 2 6 6 18 18 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 8 10 20 8 10 20 14 16 14 16 10 20 21 10 20 21 2 18 26 2 18 26 8 20 21 8 20 21 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 23 27 23 27 23 27 26 27 26 -87.0129 143.6401 38.6554 169.0691 39.7222 -65.2625 -88.281 162.9939 7.6862 14.36 -94.3652 110.3272 -98.4045 -18.4071 116.1299 8.2206 88.2181 -137.245 67.0611 -43.8118 -39.2343 -150.1071 -138.4961 87.1088 -46.4662 -33.4223 -167.8174 58.6077 -29.1167 92.847 -142.4036 74.2859 -163.7505 -39.0011 132.9064 -93.4984 21.8465 39.0557 172.651 -72.0041 40.7961 -63.4601 141.1886 36.9324 -63.195 42.9624 157.3459 -96.4967 31.537 137.6944 21.3915 -74.6859 148.6495 52.5721 -93.1641 170.7585 -50.6797 -160.817 43.0708 -67.0665 155.1219 44.9846 -36.6516 70.0269 73.399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0260180582 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:.5755,-1.468,-1.6792;1.3845,-1.3519,-1.15;-.127,-1.5896,-1.0079;-3.0477,.6314,-.7594;-1.6166,-2.3349,.6993;2.3591,.1259,.1338;-2.0959,2.0762,-.7719;-1.3461,1.7765,-1.3248;1.4994,1.612,.252;1.0455,1.5788,-.6099;-1.7359,2.093,.1206;.8375,1.2679,.8894;-1.351,-1.5075,.2853;-2.18,-1.1076,-.0789;-3.4816,-.2528,-.7273;-3.5281,-.5329,-1.6468;2.6978,-.8031,.1159;3.6202,-.7375,-.1498;.0956,1.1369,-2.1342;.4011,1.4023,-3.0063;.2554,.1625,-2.0626;-.2095,.3459,2.0518;.5332,-.1664,2.4252;-.6507,-.2855,1.452;2.0754,-1.1347,2.805;2.3892,-1.1089,1.8794;2.6119,-.4754,3.2557; 0.000000 0.973684 0.000000 0.979308 1.536678 0.000000 4.287369 4.871421 3.677646 0.000000 3.348779 3.659642 2.385129 3.602016 0.000000 3.001527 2.186785 3.229128 5.503401 4.709760 0.000000 4.530035 4.899807 4.167752 1.730176 4.674572 4.946862 0.000000 3.787504 4.156172 3.594048 2.127536 4.590597 4.310578 0.978634 0.000000 3.750974 3.280768 3.805612 4.760374 5.048546 1.720898 3.767023 3.257401 0.000000 3.263104 2.999317 3.401796 4.204141 4.911053 2.095176 3.184703 2.504040 0.974678 0.000000 4.611173 4.818580 4.174126 2.152080 4.467099 4.543013 0.962541 1.530167 3.273555 2.921386 0.000000 3.761871 3.364747 3.563008 4.268349 4.363365 2.046998 3.466760 3.151160 0.981230 1.545271 2.809709 0.000000 2.751796 3.093097 1.782459 2.923237 0.962527 4.056591 3.809941 3.657506 4.225806 4.008798 3.624766 3.585722 0.000000 3.206817 3.729936 2.304331 2.059185 1.558545 4.708513 3.259433 3.250493 4.587340 4.231180 3.237391 3.960523 0.989834 0.000000 4.340852 5.006558 3.622011 0.985407 3.138223 5.915994 2.710375 3.005850 5.408059 4.885030 3.044493 4.856029 2.671953 1.686853 0.000000 4.208902 5.005096 3.618287 1.540730 3.522040 6.185775 3.102238 3.193415 5.786353 5.143206 3.637423 5.360373 3.069629 2.146171 0.962313 0.000000 2.858118 1.904857 3.140225 5.986206 4.615314 0.988908 5.661960 5.008287 2.699431 2.988335 5.295723 2.889205 4.113095 4.891128 6.260875 6.476220 0.000000 3.484744 2.525177 3.937553 6.834258 5.540523 1.554411 6.401412 5.689067 3.190463 3.493723 6.064059 3.583931 5.049283 5.812423 7.141736 7.306248 0.962171 0.000000 2.687528 2.970526 2.958336 3.467855 4.797238 3.360050 2.746069 1.772783 2.809034 1.849692 3.058248 3.116085 3.865168 3.800026 4.087363 4.019518 3.949419 4.458088 0.000000 3.167041 3.463875 3.636470 4.187782 5.636413 3.914532 3.417891 2.453639 3.444834 2.487819 3.849906 3.922381 4.729865 4.640194 4.796707 4.586043 4.459416 4.806368 0.961423 0.000000 1.705317 2.097878 2.080541 3.581798 4.167716 3.041570 3.294994 2.390457 3.000964 2.177272 3.529689 3.205445 3.298859 3.388174 3.990111 3.869323 3.412215 3.973753 0.989961 1.564855 0.000000 4.222251 3.959191 3.621411 4.004913 3.316016 3.213266 3.811210 3.839238 2.786186 3.190603 3.018489 1.815911 2.803332 3.245770 4.334530 5.046228 3.677021 4.548386 4.271000 5.203192 4.144651 0.000000 4.306095 3.861640 3.774563 4.858047 3.507560 2.944440 4.707692 4.622646 2.969659 3.538354 3.945153 2.123264 3.150855 3.810166 5.105302 5.762729 3.228575 4.060338 4.762151 5.655011 4.508381 0.976475 0.000000 3.564619 3.471250 2.832979 3.387727 2.387366 3.311459 3.551346 3.527922 3.108634 3.256453 2.933854 2.223593 1.828901 2.314750 3.572749 4.235921 3.642149 4.583728 3.929517 4.881751 3.657085 0.976265 1.537146 0.000000 4.740138 4.020733 4.426654 6.486150 4.416492 2.967249 6.364262 6.102227 3.793923 4.481681 5.670085 3.312735 4.269397 5.140560 6.643424 7.181869 2.780007 3.357775 5.785806 6.558248 5.356148 2.825011 1.860234 3.159625 0.000000 4.010297 3.200909 3.859895 6.289045 4.352292 2.138380 6.106607 5.704855 3.292946 3.902080 5.510176 3.006149 4.085223 4.971130 6.480299 6.912311 1.816244 2.402268 5.139420 5.841996 4.659286 2.983267 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0.5671548 0.5158106 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= 2.30D-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 -5.45265562e-01 1.41994877e+00 1.18622001e+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 -0.000040423 -0.001142515 -0.002525842 0.002932090 0.000153589 0.001780768 -0.001894928 -0.000342773 0.002065643 0.000506885 0.001723642 -0.000230502 -0.000391006 -0.002420540 0.001310482 0.000041505 0.001087472 -0.000008269 -0.002871996 0.001254924 -0.000877620 0.002931494 -0.000782479 -0.001724410 0.001728270 0.001614136 0.001264039 -0.001634881 0.000415068 -0.002728914 0.001304476 0.000830847 0.003639896 -0.001476250 -0.000176601 0.001262517 0.001595180 0.000922768 0.000109520 -0.000537567 -0.000012802 -0.000011374 -0.002064931 -0.000674972 0.001695496 -0.001201512 -0.001178875 -0.003106126 -0.002066085 -0.002240255 -0.000085521 0.003185227 -0.000428949 -0.000918748 -0.001163233 0.001210597 0.002139370 0.000863076 0.001193435 -0.003060679 0.000270771 -0.000703141 -0.000622158 -0.000502618 0.003302859 0.000819169 0.001773398 -0.001396172 0.001147662 -0.001782771 -0.002243322 -0.001930418 -0.002576010 -0.001753035 0.001546088 0.001017838 0.000074465 -0.003306684 0.002054002 0.001712627 0.002356616 0.003639896 0.001686693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326135491829 -688.326135926908 -0.000000435078 -688.326135926473 0.000000000435 -688.326135932003 -0.000000005530 -688.326135932158 -0.000000000155 -688.326135932 5 6.859527313316e+02 -2.841876944986e+03 8.602101882917e+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) PT22101.900S Sat Oct 1 19:57:03 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 -0.717940 0.365732 0.368006 0.422806 0.337275 0.406654 -0.685104 0.392403 -0.754466 0.384371 0.303716 0.372531 -0.773592 0.448562 -0.745997 0.314096 -0.751763 0.333278 -0.768505 0.350156 0.402128 -0.770683 0.394085 0.376833 -0.715535 0.402205 0.308751 -0.00000 -19.12974 -19.12957 -19.12798 -19.12401 -19.12391 -19.12187 -19.11614 -19.11465 -19.11426 -1.02883 -1.02272 -1.01854 -1.01311 -1.01005 -1.00584 -1.00122 -0.99548 -0.99176 -0.54544 -0.54281 -0.54089 -0.53243 -0.52961 -0.52756 -0.52535 -0.52284 -0.51183 -0.44033 -0.43402 -0.41766 -0.40613 -0.39874 -0.39235 -0.38920 -0.38823 -0.36948 -0.32995 -0.32925 -0.32791 -0.32640 -0.32384 -0.32105 -0.31811 -0.31616 -0.31317 0.00422 0.03495 0.04671 0.05788 0.07109 0.07714 0.09238 0.10470 0.10681 0.12093 0.12385 0.13311 0.13960 0.14243 0.15310 0.15783 0.15938 0.16751 0.17157 0.17752 0.18896 0.19076 0.19748 0.20249 0.20864 0.21666 0.22490 0.22694 0.23085 0.24275 0.24403 0.25284 0.25757 0.26204 0.26694 0.26979 0.27675 0.27788 0.28003 0.28488 0.28948 0.29256 0.29983 0.31201 0.34588 0.36614 0.37045 0.38635 0.43000 0.44507 0.45519 0.46974 0.47632 0.50638 0.51573 0.51722 0.53651 0.54115 0.55359 0.56047 0.56582 0.57430 0.58892 0.59616 0.59798 0.61872 0.62390 0.64235 0.65590 0.66474 0.67498 0.69194 0.92608 0.94023 0.94921 0.96056 0.97259 0.97682 0.98936 0.99573 1.00496 1.02219 1.03144 1.04647 1.04728 1.04989 1.06015 1.06743 1.07149 1.07551 1.08788 1.09714 1.09751 1.10907 1.11586 1.12204 1.13670 1.15594 1.16605 1.22359 1.23096 1.24441 1.26235 1.27217 1.29092 1.29546 1.30723 1.32351 1.32876 1.33829 1.34896 1.35622 1.37316 1.39584 1.40673 1.41146 1.43450 1.43930 1.44257 1.46018 1.47331 1.48792 1.52007 1.54471 1.55133 1.57931 1.58940 1.60129 1.60585 1.62287 1.64064 1.64566 1.65666 1.68550 1.70987 1.71456 1.73997 1.75104 1.76174 1.77895 1.78796 1.81652 1.84403 1.86017 2.02070 2.02571 2.04074 2.05914 2.06253 2.11898 2.20545 2.23505 2.25230 2.30036 2.31099 2.33379 2.34235 2.35793 2.39026 2.40772 2.44261 2.46475 2.51461 2.56589 2.57209 2.57679 2.60893 2.66974 2.68519 2.69016 2.70313 2.70775 2.72523 2.74970 2.77006 2.79065 2.79621 2.82253 2.84794 2.88006 3.06554 3.06960 3.08586 3.09087 3.09335 3.09886 3.11175 3.11634 3.12803 3.13352 3.14418 3.14657 3.15192 3.16253 3.17069 3.17712 3.20294 3.20852 3.28928 3.30307 3.30771 3.32608 3.32666 3.33869 3.34917 3.36484 3.38916 3.69533 3.69921 3.70488 3.71609 3.72631 3.72868 3.73861 3.74472 3.77132 3.89689 3.90278 3.91288 3.92753 3.93152 3.93597 3.94666 3.96025 4.00486 5.00539 5.00629 5.01034 5.01795 5.02902 5.04047 5.05666 5.06658 5.08544 5.34365 5.37320 5.39121 5.42569 5.43291 5.44758 5.45585 5.49298 5.54106 5.64179 5.65145 5.65999 5.66637 5.67474 5.68415 5.71630 5.76837 5.78237 49.86956 49.87639 49.89805 49.91237 49.92701 49.93257 49.94091 49.94953 49.98114 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 -0.736846 0.372386 0.382849 0.412131 0.346371 0.394495 -0.702200 0.385128 -0.704072 0.361604 0.328481 0.339289 -0.765983 0.424258 -0.741249 0.319670 -0.740356 0.340893 -0.768151 0.359857 0.391413 -0.784678 0.417011 0.378758 -0.727341 0.399239 0.317044 -0.00000 -8.25231362e-01 1.07462063e+00 1.60968413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0975 2.7314 4.0914 5.3479 -49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854 10.4306 3.7397 -14.1703 1.2382 11.1137 0.8854 -70.8044 40.0732 6.1078 13.4975 42.2378 28.6324 -7.2558 -25.2009 29.3712 -20.1642 -1276.3197 -639.4651 -689.6030 41.7467 156.6658 14.8637 -4.8144 34.9341 -17.2682 -412.7297 -336.2186 -219.4869 73.1115 22.0239 0.7412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3261359 8.8E-9 1.771E-5 4.7913614,-9.5510345,4.7596731,6.286884,6.102672,-3.714732 C01 [X(H18O9)] 1.338478 -0.9919666 -1.2850596 0.000012097 0.000007961 0.000004571 -0.000007948 0.000007472 0.000009431 0.000002440 -0.000018046 0.000012588 -0.000012974 -0.000031644 -0.000006176 0.000009683 0.000001460 -0.000006197 -0.000007611 0.000000073 0.000012727 0.000027053 -0.000024832 -0.000000065 -0.000025492 0.000006441 0.000018955 -0.000008527 0.000017867 -0.000028765 0.000016776 0.000000691 0.000031790 -0.000012701 0.000016302 -0.000032089 -0.000007675 -0.000014785 0.000009669 -0.000009618 -0.000022252 0.000020119 -0.000002121 0.000017860 -0.000026141 0.000016105 0.000000088 -0.000005285 0.000005219 -0.000011173 -0.000002339 0.000009316 -0.000006149 -0.000047004 -0.000000525 0.000014995 0.000029238 0.000042944 -0.000034269 -0.000019589 -0.000017263 -0.000000191 0.000011860 -0.000003913 0.000029229 -0.000018478 0.000002502 0.000006140 0.000001962 -0.000029693 0.000002026 -0.000016546 0.000011658 0.000005303 0.000012066 0.000022141 0.000023871 -0.000016261 -0.000028985 0.000008256 0.000035945 -0.000002887 -0.000002694 0.000014012 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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF75 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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; Optimization 9Agua-solo CONF75 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/CONF75/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 6 6 7 7 8 9 9 10 12 13 13 14 15 17 17 19 19 22 22 23 25 25 2 3 21 17 13 7 15 13 9 17 8 11 19 10 12 19 22 14 24 15 16 18 26 20 21 23 24 25 26 27 0.9775 0.98 1.759 1.8744 1.8067 1.7734 0.9861 0.965 1.7671 0.9877 0.9801 0.9693 1.8156 0.9763 0.9805 1.8739 1.8661 0.9861 1.8353 1.7645 0.9652 0.9651 1.8228 0.9645 0.9883 0.9803 0.9798 1.8485 0.9808 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 4 4 8 6 6 10 3 3 3 5 5 14 4 4 14 2 2 2 6 6 18 8 8 8 10 10 20 12 12 23 23 23 26 1 1 1 7 7 7 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 3 21 21 8 11 11 10 12 12 5 14 24 14 24 24 14 16 16 6 18 26 18 26 26 10 20 21 20 21 21 23 24 24 26 27 27 104.7836 101.6624 101.0189 101.4193 102.8727 103.8544 100.6284 93.5963 103.4742 120.7306 113.5397 91.9562 106.3829 119.1585 103.7627 93.5964 105.2016 110.5263 92.6071 119.807 113.2858 106.3047 95.8621 120.4762 80.6468 127.6748 110.7062 130.3546 95.4277 106.8515 90.723 110.302 103.9618 94.6726 110.3932 104.9576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 9 7 9 9 13 1 22 13 17 1 1 7 9 7 9 9 13 1 22 13 17 2 3 4 6 8 10 12 14 21 23 24 26 2 3 4 6 8 10 12 14 21 23 24 26 17 13 15 17 19 19 22 15 19 25 22 25 17 13 15 17 19 19 22 15 19 25 22 25 10 6 1 1 5 2 1 10 4 1 6 4 10 6 1 1 5 2 1 10 4 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8793 173.0627 170.7977 173.7703 165.6126 173.779 168.793 176.0031 168.172 178.6312 166.6098 176.6636 173.9268 173.6709 192.6412 185.6051 167.1012 173.5441 184.5708 169.1302 178.5875 176.7894 182.605 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 2 2 2 21 21 21 3 3 3 21 21 21 2 2 2 3 3 3 8 8 11 11 4 4 4 11 11 11 10 10 10 12 12 12 6 6 6 12 12 12 6 6 10 10 3 3 5 5 24 24 3 3 5 5 14 14 2 2 6 6 18 18 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 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 17 17 17 17 17 17 22 22 22 22 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 15 15 15 15 19 19 19 19 19 19 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 5 14 24 5 14 24 6 18 26 6 18 26 8 10 20 8 10 20 14 16 14 16 10 20 21 10 20 21 2 18 26 2 18 26 8 20 21 8 20 21 23 24 23 24 4 16 4 16 4 16 12 23 12 23 12 23 23 27 23 27 23 27 26 27 26 27 -87.0129 143.6401 38.6554 169.0691 39.7222 -65.2625 -88.281 162.9939 7.6862 14.36 -94.3652 110.3272 -98.4045 -18.4071 116.1299 8.2206 88.2181 -137.245 67.0611 -43.8118 -39.2343 -150.1071 -138.4961 87.1088 -46.4662 -33.4223 -167.8174 58.6077 -29.1167 92.847 -142.4036 74.2859 -163.7505 -39.0011 132.9064 -93.4984 21.8465 39.0557 172.651 -72.0041 40.7961 -63.4601 141.1886 36.9324 -63.195 42.9624 157.3459 -96.4967 31.537 137.6944 21.3915 -74.6859 148.6495 52.5721 -93.1641 170.7585 -50.6797 -160.817 43.0708 -67.0665 155.1219 44.9846 -36.6516 70.0269 73.399 -179.9225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00090 0.00108 0.00120 0.00143 0.00182 0.00202 0.00229 0.00254 0.00307 0.00331 0.00393 0.00449 0.00483 0.00502 0.00546 0.00584 0.00618 0.00653 0.00759 0.00771 0.00801 0.00855 0.00871 0.00935 0.00962 0.01006 0.01045 0.01113 0.01168 0.01179 0.01221 0.01283 0.01307 0.01345 0.01405 0.01466 0.01484 0.01558 0.01660 0.01705 0.01777 0.01782 0.01853 0.01926 0.02278 0.03133 0.03933 0.04109 0.04426 0.04542 0.04817 0.04953 0.05642 0.05860 0.06263 0.07411 0.36683 0.39616 0.41592 0.42904 0.43630 0.43957 0.44526 0.44697 0.44977 0.46067 0.46969 0.47358 0.50603 0.52648 0.52723 0.52767 0.52787 0.52881 Angle between quadratic step and forces= 74.94 degrees. 1 2 3 0.00288957 0.00003305 0.00000000 0.00004351 0.00002053 0.00002053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.84725 1.85192 3.32408 3.54215 3.41420 3.35118 1.86337 1.82364 3.33929 1.86639 1.85221 1.83162 3.43096 1.84490 1.85281 3.54110 3.52648 1.86337 3.46812 3.33451 1.82388 1.82376 3.44461 1.82267 1.86766 1.85258 1.85153 3.49310 1.85340 1.82380 1.82882 1.77434 1.76311 1.77010 1.79547 1.81260 1.75630 1.63356 1.80597 2.10715 1.98164 1.60494 1.85673 2.07971 1.81100 1.63357 1.83611 1.92905 1.61630 2.09103 1.97721 1.85537 1.67311 2.10271 1.40755 2.22835 1.93219 2.27512 1.66553 1.86491 1.58342 1.92513 1.81448 1.65235 1.92672 1.83186 2.96238 3.06967 3.02051 2.98098 3.03286 2.89049 3.03302 2.94599 3.07183 2.93515 3.11770 2.90789 3.08336 3.03560 3.03113 3.36222 3.23942 2.91647 3.02892 3.22137 2.95188 3.11694 3.08556 3.18706 -1.51866 2.50699 0.67466 2.95081 0.69328 -1.13905 -1.54079 2.84478 0.13415 0.25063 -1.64698 1.92557 -1.71748 -0.32126 2.02685 0.14348 1.53970 -2.39538 1.17044 -0.76466 -0.68477 -2.61986 -2.41721 1.52033 -0.81099 -0.58333 -2.92897 1.02290 -0.50818 1.62049 -2.48541 1.29653 -2.85798 -0.68070 2.31965 -1.63185 0.38129 0.68165 3.01333 -1.25671 0.71203 -1.10759 2.46421 0.64459 -1.10296 0.74984 2.74620 -1.68419 0.55042 2.40322 0.37335 -1.30351 2.59442 0.91756 -1.62602 2.98030 -0.88453 -2.80679 0.75173 -1.17053 2.70739 0.78513 -0.63969 1.22220 1.28105 -3.14024 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00074 -0.00066 -0.00009 -0.00002 -0.00003 -0.00003 0.00024 -0.00004 0.00019 -0.00008 -0.00140 -0.00038 0.00010 0.00351 -0.00106 0.00008 0.00046 -0.00111 -0.00001 -0.00001 0.00149 -0.00001 -0.00014 -0.00007 -0.00005 0.00035 -0.00011 -0.00001 -0.00002 -0.00027 0.00197 0.00032 0.00082 -0.00001 -0.00001 -0.00031 0.00037 0.00022 -0.00241 -0.00037 0.00012 0.00207 0.00033 -0.00013 0.00003 -0.00019 0.00061 0.00382 -0.00023 -0.00010 -0.00125 -0.00318 0.00053 -0.01260 -0.00363 0.01740 0.00218 0.00001 0.00037 0.00066 -0.00018 -0.00034 0.00280 0.00015 0.00025 0.00011 0.00036 0.00000 0.00225 -0.00284 0.00234 0.00026 0.00168 -0.00103 -0.00030 0.00069 -0.00067 -0.00059 0.00002 -0.00055 -0.00110 -0.00213 -0.00147 0.00010 -0.00130 0.00014 0.00008 0.00020 -0.00116 0.00124 0.00134 -0.00139 0.00101 0.00112 -0.00065 -0.00175 -0.00173 0.00136 0.00025 0.00027 -0.00215 -0.00106 0.02034 -0.00185 -0.00076 0.02063 -0.00008 0.00011 -0.00037 -0.00018 -0.00049 -0.01873 0.00265 0.00087 -0.01736 0.00402 -0.00301 0.00159 -0.00283 -0.00267 0.00193 -0.00248 -0.00203 -0.00898 0.00195 -0.00150 -0.00845 0.00247 0.00169 0.00183 0.00167 0.00181 -0.00054 -0.00055 0.00153 0.00152 -0.00113 -0.00114 -0.00129 -0.00176 -0.00039 -0.00086 0.00128 0.00081 0.00011 -0.00288 0.00037 -0.00263 -0.00176 -0.00475 -0.00011 0.00022 0.00059 0.00091 -0.00004 0.00002 0.00074 -0.00066 -0.00010 -0.00003 -0.00003 -0.00003 0.00024 -0.00005 0.00019 -0.00008 -0.00140 -0.00037 0.00011 0.00352 -0.00106 0.00009 0.00046 -0.00111 -0.00001 -0.00001 0.00150 -0.00001 -0.00013 -0.00007 -0.00005 0.00035 -0.00011 -0.00001 -0.00002 -0.00028 0.00196 0.00033 0.00081 -0.00001 -0.00001 -0.00031 0.00037 0.00023 -0.00241 -0.00038 0.00011 0.00207 0.00034 -0.00014 0.00003 -0.00018 0.00061 0.00383 -0.00023 -0.00010 -0.00124 -0.00318 0.00054 -0.01262 -0.00368 0.01744 0.00215 -0.00019 0.00037 0.00066 -0.00017 -0.00034 0.00280 0.00015 0.00025 0.00012 0.00036 0.00000 0.00225 -0.00284 0.00235 0.00027 0.00171 -0.00104 -0.00031 0.00069 -0.00067 -0.00060 0.00000 -0.00055 -0.00112 -0.00213 -0.00146 0.00010 -0.00128 0.00014 0.00008 0.00020 -0.00116 0.00125 0.00135 -0.00138 0.00102 0.00112 -0.00065 -0.00176 -0.00173 0.00135 0.00025 0.00027 -0.00216 -0.00106 0.02036 -0.00185 -0.00076 0.02066 -0.00007 0.00012 -0.00037 -0.00018 -0.00051 -0.01865 0.00262 0.00086 -0.01729 0.00398 -0.00302 0.00159 -0.00283 -0.00267 0.00193 -0.00248 -0.00204 -0.00900 0.00197 -0.00152 -0.00847 0.00250 0.00169 0.00183 0.00168 0.00181 -0.00053 -0.00055 0.00154 0.00152 -0.00114 -0.00115 -0.00129 -0.00176 -0.00039 -0.00086 0.00128 0.00082 0.00012 -0.00288 0.00036 -0.00263 -0.00176 -0.00475 -0.00010 0.00022 0.00059 0.00092 1.84721 1.85194 3.32482 3.54149 3.41410 3.35116 1.86334 1.82361 3.33953 1.86634 1.85240 1.83154 3.42956 1.84453 1.85291 3.54461 3.52542 1.86346 3.46858 3.33341 1.82388 1.82375 3.44611 1.82266 1.86753 1.85251 1.85148 3.49345 1.85329 1.82379 1.82880 1.77407 1.76508 1.77043 1.79628 1.81259 1.75629 1.63325 1.80634 2.10737 1.97923 1.60456 1.85684 2.08177 1.81134 1.63343 1.83615 1.92887 1.61691 2.09485 1.97697 1.85526 1.67186 2.09953 1.40809 2.21572 1.92851 2.29255 1.66768 1.86472 1.58379 1.92579 1.81430 1.65201 1.92953 1.83200 2.96263 3.06979 3.02087 2.98098 3.03511 2.88765 3.03536 2.94626 3.07354 2.93412 3.11740 2.90858 3.08269 3.03500 3.03113 3.36167 3.23830 2.91433 3.02745 3.22147 2.95060 3.11708 3.08564 3.18726 -1.51982 2.50824 0.67601 2.94943 0.69430 -1.13793 -1.54144 2.84302 0.13242 0.25198 -1.64674 1.92584 -1.71964 -0.32233 2.04721 0.14162 1.53894 -2.37471 1.17037 -0.76454 -0.68514 -2.62004 -2.41772 1.50168 -0.80837 -0.58247 -2.94625 1.02688 -0.51120 1.62207 -2.48824 1.29386 -2.85605 -0.68318 2.31761 -1.64085 0.38326 0.68014 3.00485 -1.25421 0.71372 -1.10576 2.46588 0.64641 -1.10349 0.74929 2.74774 -1.68266 0.54929 2.40207 0.37206 -1.30527 2.59403 0.91670 -1.62474 2.98111 -0.88441 -2.80966 0.75209 -1.17316 2.70563 0.78038 -0.63979 1.22242 1.28164 -3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.028100 0.002892 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.952232e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 607.4045810765 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) -0.0264439430 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.977524 0.000000 0.979995 1.550752 0.000000 4.328090 4.879108 3.699041 0.000000 3.406180 3.747934 2.444871 3.607554 0.000000 2.992351 2.158088 3.326800 5.594827 5.043924 0.000000 4.344976 4.634012 3.962465 1.773370 4.531260 4.690281 0.000000 3.678738 3.995842 3.483065 2.189474 4.575081 4.157751 0.980146 0.000000 3.709114 3.233455 3.862185 4.797030 5.373384 1.767078 3.463814 3.028229 0.000000 3.291104 3.029374 3.535323 4.343643 5.284149 2.170728 3.042960 2.387863 0.976280 0.000000 4.213243 4.333991 3.759959 2.202307 4.168392 4.164079 0.969251 1.534635 2.983045 2.822932 0.000000 3.610544 3.205875 3.510768 4.191186 4.637061 2.073939 2.987171 2.767795 0.980463 1.536393 2.305911 0.000000 2.782193 3.164762 1.806716 2.897531 0.965027 4.384321 3.649732 3.627339 4.544197 4.382664 3.321972 3.838526 0.000000 3.288227 3.828573 2.378979 2.074661 1.562167 5.012706 3.207537 3.301513 4.878841 4.593673 3.085286 4.174195 0.986052 0.000000 4.510941 5.154812 3.780478 0.986053 3.240841 6.150872 2.750994 3.086960 5.564679 5.124275 3.070833 4.918724 2.736610 1.764549 0.000000 4.544592 5.314630 3.935130 1.550139 3.726654 6.507381 3.189432 3.312276 5.970409 5.396962 3.694960 5.442810 3.227537 2.288991 0.965157 0.000000 2.840605 1.874427 3.200929 6.025939 4.864996 0.987651 5.360855 4.831336 2.732090 3.059747 4.819872 2.876676 4.350135 5.111138 6.452514 6.789683 0.000000 3.450495 2.498662 3.974768 6.897086 5.753210 1.562708 6.163675 5.566090 3.274050 3.584253 5.667146 3.624539 5.260943 6.018765 7.338406 7.620630 0.965093 0.000000 2.734882 3.044252 3.044401 3.584390 4.994966 3.446877 2.788960 1.815587 2.814371 1.873867 3.087741 3.025128 4.059473 4.012478 4.249648 4.205384 4.035813 4.563238 0.000000 3.247499 3.633604 3.702335 4.193233 5.746471 4.134135 3.494150 2.523330 3.574911 2.604281 3.939615 3.920521 4.838079 4.731105 4.808766 4.589747 4.682552 5.074950 0.964516 0.000000 1.759028 2.178280 2.171067 3.680325 4.345474 3.109970 3.241083 2.354156 2.989955 2.199663 3.378869 3.094067 3.467552 3.579132 4.170539 4.125904 3.484496 4.046339 0.988325 1.568362 0.000000 3.938629 3.696385 3.378364 3.633702 3.404611 3.283983 3.065071 3.283499 2.838737 3.219970 2.146278 1.866133 2.813949 3.186589 4.129727 4.882909 3.674708 4.597026 4.095643 5.060034 3.940413 0.000000 4.083181 3.637062 3.599612 4.550096 3.648560 2.997987 3.998673 4.110251 2.979658 3.552742 3.087533 2.118891 3.216006 3.806188 4.974681 5.706414 3.229020 4.115291 4.638806 5.591555 4.369018 0.980345 0.000000 3.336903 3.270176 2.618920 3.143979 2.454637 3.467522 3.026629 3.168917 3.287188 3.444085 2.276748 2.389819 1.835250 2.280675 3.470735 4.188204 3.694307 4.656877 3.892450 4.835720 3.569100 0.979786 1.544202 0.000000 4.584672 3.853351 4.309069 6.237749 4.521459 2.998395 5.722622 5.663518 3.795238 4.506228 4.854068 3.287864 4.322049 5.143213 6.571342 7.230330 2.785555 3.430949 5.739685 6.618014 5.298912 2.814992 1.848470 3.123324 0.000000 3.921433 3.088284 3.829642 6.167338 4.555977 2.160055 5.587335 5.362393 3.299670 3.945536 4.806151 2.986839 4.245596 5.088736 6.536102 7.092323 1.822811 2.457334 5.150923 5.970055 4.662419 2.995028 2.161976 3.203692 0.980779 0.000000 5.364837 4.577719 5.160269 6.883811 5.437728 3.314400 6.180520 6.149721 3.961823 4.801166 5.281868 3.557828 5.199466 5.969948 7.296910 7.982593 3.229215 3.709827 6.250849 7.116639 5.913841 3.314017 2.364653 3.827404 0.965114 1.543371 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:-.148,.789,2.0968;-1.066,.7491,1.7634;.2436,-.0763,1.8552;3.0847,-.503,-.4749;.9428,-2.4146,1.7099;-2.2589,1.0862,-.0031;2.1036,.4498,-1.6038;1.7721,1.1629,-1.0188;-1.223,1.3938,-1.4013;-.4995,1.8977,-.9819;1.3279,-.1141,-1.7448;-.8781,.4762,-1.4253;.9949,-1.5888,1.2132;1.9398,-1.4796,.9533;3.4898,-1.0914,.2048;4.003,-.5046,.774;-2.6776,.7072,.8071;-3.3941,1.3073,1.0479;.9572,2.3201,.1184;1.2829,3.1755,.4225;.6142,1.8448,.9142;-.3773,-1.3105,-1.2277;-1.3049,-1.5621,-1.0347;.0857,-1.4414,-.3742;-3.0181,-1.79,-.3792;-3.043,-.9247,.0819;-3.6642,-1.7112,-1.0918; 0.9309758 0.5671548 0.5158106 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= 2.30D-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 -688.326135932184 -688.326135932 1 6.859527218762e+02 -2.841876944652e+03 8.602101974126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8229 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952189. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.95D+01 1.20D+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= 1.40D+00 1.84D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.63D-02 1.24D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.68D-05 5.73D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.95D-08 2.11D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.60D-11 7.25D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.85D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.362 0.905 98.508 -0.290 -0.157 96.611 94.784 1.206 92.336 0.566 0.348 89.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4270.200S Sat Oct 1 20:05:58 2022 -19.12974 -19.12957 -19.12798 -19.12401 -19.12391 -19.12187 -19.11614 -19.11465 -19.11426 -1.02883 -1.02272 -1.01854 -1.01311 -1.01005 -1.00584 -1.00122 -0.99548 -0.99176 -0.54544 -0.54281 -0.54089 -0.53243 -0.52961 -0.52756 -0.52535 -0.52284 -0.51183 -0.44033 -0.43402 -0.41766 -0.40613 -0.39874 -0.39235 -0.38920 -0.38823 -0.36948 -0.32995 -0.32925 -0.32791 -0.32640 -0.32384 -0.32105 -0.31810 -0.31616 -0.31317 0.00422 0.03495 0.04671 0.05788 0.07109 0.07714 0.09238 0.10470 0.10681 0.12093 0.12385 0.13311 0.13960 0.14243 0.15310 0.15783 0.15938 0.16751 0.17157 0.17752 0.18896 0.19076 0.19748 0.20249 0.20864 0.21666 0.22490 0.22694 0.23085 0.24275 0.24403 0.25284 0.25757 0.26204 0.26694 0.26979 0.27675 0.27788 0.28003 0.28488 0.28948 0.29256 0.29983 0.31201 0.34588 0.36614 0.37045 0.38635 0.43000 0.44507 0.45519 0.46974 0.47632 0.50638 0.51573 0.51722 0.53651 0.54115 0.55359 0.56047 0.56582 0.57430 0.58892 0.59616 0.59798 0.61872 0.62390 0.64235 0.65590 0.66474 0.67498 0.69194 0.92608 0.94023 0.94921 0.96056 0.97259 0.97682 0.98936 0.99573 1.00496 1.02219 1.03144 1.04647 1.04728 1.04989 1.06015 1.06743 1.07149 1.07551 1.08788 1.09714 1.09751 1.10907 1.11586 1.12204 1.13670 1.15594 1.16605 1.22359 1.23096 1.24441 1.26235 1.27217 1.29092 1.29546 1.30723 1.32351 1.32876 1.33829 1.34896 1.35622 1.37316 1.39584 1.40673 1.41146 1.43450 1.43930 1.44257 1.46018 1.47331 1.48792 1.52007 1.54471 1.55133 1.57931 1.58940 1.60129 1.60585 1.62287 1.64064 1.64566 1.65666 1.68550 1.70987 1.71456 1.73997 1.75104 1.76174 1.77895 1.78796 1.81652 1.84403 1.86017 2.02069 2.02571 2.04074 2.05914 2.06253 2.11898 2.20545 2.23505 2.25230 2.30036 2.31099 2.33379 2.34235 2.35793 2.39026 2.40772 2.44261 2.46475 2.51461 2.56589 2.57209 2.57679 2.60893 2.66974 2.68519 2.69016 2.70313 2.70775 2.72523 2.74970 2.77006 2.79065 2.79621 2.82253 2.84794 2.88006 3.06554 3.06960 3.08586 3.09087 3.09335 3.09886 3.11175 3.11634 3.12803 3.13352 3.14418 3.14657 3.15192 3.16253 3.17069 3.17712 3.20294 3.20852 3.28928 3.30307 3.30771 3.32608 3.32666 3.33869 3.34917 3.36484 3.38916 3.69533 3.69921 3.70488 3.71609 3.72631 3.72868 3.73861 3.74472 3.77132 3.89689 3.90278 3.91288 3.92753 3.93152 3.93597 3.94666 3.96025 4.00486 5.00539 5.00629 5.01034 5.01795 5.02902 5.04047 5.05666 5.06658 5.08545 5.34365 5.37320 5.39121 5.42569 5.43291 5.44758 5.45585 5.49298 5.54106 5.64179 5.65145 5.65999 5.66637 5.67474 5.68415 5.71630 5.76837 5.78237 49.86956 49.87639 49.89805 49.91237 49.92701 49.93257 49.94091 49.94953 49.98114 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 -0.736844 0.372386 0.382849 0.412131 0.346372 0.394495 -0.702200 0.385127 -0.704071 0.361603 0.328481 0.339289 -0.765984 0.424259 -0.741249 0.319670 -0.740356 0.340893 -0.768150 0.359856 0.391412 -0.784678 0.417011 0.378759 -0.727342 0.399239 0.317044 -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 0.018390 0.011408 -0.003179 0.004646 -0.009448 -0.004969 -0.016882 0.011092 -0.011059 -0.00000 -8.25230887e-01 1.07462196e+00 1.60968430e+00 1.02362120e+02 9.05287944e-01 9.85078440e+01 -2.90463130e-01 -1.56922243e-01 9.66111498e+01 -14.4703 -0.0009 -0.0008 -0.0001 8.0837 11.9303 38.6134 46.0769 52.7079 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 37.9018 45.3678 52.5404 60.6302 63.7069 70.5094 87.4641 90.1708 113.5437 115.1780 168.5491 179.0287 187.3240 192.8668 198.7476 203.2137 204.4487 217.2058 225.2361 231.8979 250.4828 254.2687 256.9247 274.9511 278.3481 288.9184 387.6135 400.5146 415.7634 425.5844 459.2634 470.8010 514.2216 529.4699 550.8294 574.3293 604.5408 637.1547 666.4944 673.5718 699.0375 707.3758 734.8163 754.7781 798.9665 825.8585 849.9851 897.4079 1597.1507 1599.1780 1606.9179 1613.0368 1629.1985 1636.8440 1638.2881 1662.9186 1681.7723 3306.7904 3324.5715 3336.4781 3392.4583 3457.5209 3480.5696 3496.3900 3508.1094 3520.2678 3531.7826 3561.9735 3587.8987 3753.3683 3828.2089 3831.3894 3833.4978 3833.8183 3837.7465 5.7242 5.6743 5.3672 6.9645 5.4228 6.0289 5.2199 6.6205 3.1008 1.7123 4.8210 4.9352 4.6515 5.6915 5.0380 5.3665 3.4625 4.4619 5.9961 6.0447 3.5616 2.1092 2.0623 1.3350 1.0907 1.2764 1.0887 1.0446 1.0640 1.0562 1.0644 1.0603 1.0511 1.0337 1.0411 1.0579 1.0414 1.0519 1.0416 1.0473 1.0548 1.0487 1.0442 1.0466 1.0485 1.0385 1.0357 1.0250 1.0733 1.0750 1.0763 1.0713 1.0695 1.0730 1.0702 1.0693 1.0663 1.0657 1.0662 1.0662 1.0645 1.0566 1.0655 1.0599 1.0629 1.0623 1.0695 1.0760 1.0708 1.0672 1.0667 1.0668 1.0677 1.0671 1.0672 0.0048 0.0069 0.0087 0.0151 0.0130 0.0177 0.0235 0.0317 0.0236 0.0134 0.0807 0.0932 0.0962 0.1247 0.1173 0.1306 0.0853 0.1240 0.1792 0.1915 0.1317 0.0803 0.0802 0.0595 0.0498 0.0628 0.0964 0.0987 0.1084 0.1127 0.1323 0.1385 0.1638 0.1707 0.1861 0.2056 0.2242 0.2516 0.2726 0.2800 0.3037 0.3092 0.3322 0.3513 0.3943 0.4173 0.4409 0.4864 1.6130 1.6198 1.6375 1.6424 1.6725 1.6938 1.6923 1.7422 1.7769 6.8660 6.9431 6.9928 7.2179 7.4422 7.6048 7.6344 7.7068 7.7564 7.8597 8.0439 8.1213 8.8582 9.2102 9.2264 9.2447 9.2412 9.2610 0.3134 3.6780 3.0033 7.3149 10.3820 4.4278 13.8417 2.2498 62.6503 57.5681 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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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; 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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; 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 CONF75 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 45 607.4045810765 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) -0.0264439430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977524 0.000000 0.979995 1.550752 0.000000 4.328090 4.879108 3.699041 0.000000 3.406180 3.747934 2.444871 3.607554 0.000000 2.992351 2.158088 3.326800 5.594827 5.043924 0.000000 4.344976 4.634012 3.962465 1.773370 4.531260 4.690281 0.000000 3.678738 3.995842 3.483065 2.189474 4.575081 4.157751 0.980146 0.000000 3.709114 3.233455 3.862185 4.797030 5.373384 1.767078 3.463814 3.028229 0.000000 3.291104 3.029374 3.535323 4.343643 5.284149 2.170728 3.042960 2.387863 0.976280 0.000000 4.213243 4.333991 3.759959 2.202307 4.168392 4.164079 0.969251 1.534635 2.983045 2.822932 0.000000 3.610544 3.205875 3.510768 4.191186 4.637061 2.073939 2.987171 2.767795 0.980463 1.536393 2.305911 0.000000 2.782193 3.164762 1.806716 2.897531 0.965027 4.384321 3.649732 3.627339 4.544197 4.382664 3.321972 3.838526 0.000000 3.288227 3.828573 2.378979 2.074661 1.562167 5.012706 3.207537 3.301513 4.878841 4.593673 3.085286 4.174195 0.986052 0.000000 4.510941 5.154812 3.780478 0.986053 3.240841 6.150872 2.750994 3.086960 5.564679 5.124275 3.070833 4.918724 2.736610 1.764549 0.000000 4.544592 5.314630 3.935130 1.550139 3.726654 6.507381 3.189432 3.312276 5.970409 5.396962 3.694960 5.442810 3.227537 2.288991 0.965157 0.000000 2.840605 1.874427 3.200929 6.025939 4.864996 0.987651 5.360855 4.831336 2.732090 3.059747 4.819872 2.876676 4.350135 5.111138 6.452514 6.789683 0.000000 3.450495 2.498662 3.974768 6.897086 5.753210 1.562708 6.163675 5.566090 3.274050 3.584253 5.667146 3.624539 5.260943 6.018765 7.338406 7.620630 0.965093 0.000000 2.734882 3.044252 3.044401 3.584390 4.994966 3.446877 2.788960 1.815587 2.814371 1.873867 3.087741 3.025128 4.059473 4.012478 4.249648 4.205384 4.035813 4.563238 0.000000 3.247499 3.633604 3.702335 4.193233 5.746471 4.134135 3.494150 2.523330 3.574911 2.604281 3.939615 3.920521 4.838079 4.731105 4.808766 4.589747 4.682552 5.074950 0.964516 0.000000 1.759028 2.178280 2.171067 3.680325 4.345474 3.109970 3.241083 2.354156 2.989955 2.199663 3.378869 3.094067 3.467552 3.579132 4.170539 4.125904 3.484496 4.046339 0.988325 1.568362 0.000000 3.938629 3.696385 3.378364 3.633702 3.404611 3.283983 3.065071 3.283499 2.838737 3.219970 2.146278 1.866133 2.813949 3.186589 4.129727 4.882909 3.674708 4.597026 4.095643 5.060034 3.940413 0.000000 4.083181 3.637062 3.599612 4.550096 3.648560 2.997987 3.998673 4.110251 2.979658 3.552742 3.087533 2.118891 3.216006 3.806188 4.974681 5.706414 3.229020 4.115291 4.638806 5.591555 4.369018 0.980345 0.000000 3.336903 3.270176 2.618920 3.143979 2.454637 3.467522 3.026629 3.168917 3.287188 3.444085 2.276748 2.389819 1.835250 2.280675 3.470735 4.188204 3.694307 4.656877 3.892450 4.835720 3.569100 0.979786 1.544202 0.000000 4.584672 3.853351 4.309069 6.237749 4.521459 2.998395 5.722622 5.663518 3.795238 4.506228 4.854068 3.287864 4.322049 5.143213 6.571342 7.230330 2.785555 3.430949 5.739685 6.618014 5.298912 2.814992 1.848470 3.123324 0.000000 3.921433 3.088284 3.829642 6.167338 4.555977 2.160055 5.587335 5.362393 3.299670 3.945536 4.806151 2.986839 4.245596 5.088736 6.536102 7.092323 1.822811 2.457334 5.150923 5.970055 4.662419 2.995028 2.161976 3.203692 0.980779 0.000000 5.364837 4.577719 5.160269 6.883811 5.437728 3.314400 6.180520 6.149721 3.961823 4.801166 5.281868 3.557828 5.199466 5.969948 7.296910 7.982593 3.229215 3.709827 6.250849 7.116639 5.913841 3.314017 2.364653 3.827404 0.965114 1.543371 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:-.148,.789,2.0968;-1.066,.7491,1.7634;.2436,-.0763,1.8552;3.0847,-.503,-.4749;.9428,-2.4146,1.7099;-2.2589,1.0862,-.0031;2.1036,.4498,-1.6038;1.7721,1.1629,-1.0188;-1.223,1.3938,-1.4013;-.4995,1.8977,-.9819;1.3279,-.1141,-1.7448;-.8781,.4762,-1.4253;.9949,-1.5888,1.2132;1.9398,-1.4796,.9533;3.4898,-1.0914,.2048;4.003,-.5046,.774;-2.6776,.7072,.8071;-3.3941,1.3073,1.0479;.9572,2.3201,.1184;1.2829,3.1755,.4225;.6142,1.8448,.9142;-.3773,-1.3105,-1.2277;-1.3049,-1.5621,-1.0347;.0857,-1.4414,-.3742;-3.0181,-1.79,-.3792;-3.043,-.9247,.0819;-3.6642,-1.7112,-1.0918; 0.9309758 0.5671548 0.5158106 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= 2.30D-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 -688.326135932172 -688.326135932142 0.000000000030 -688.326135932 2 6.859527279655e+02 -2.841876953870e+03 8.602102005413e+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. PT117.800S Sat Oct 1 20:06:14 2022 -19.12974 -19.12957 -19.12798 -19.12401 -19.12391 -19.12187 -19.11614 -19.11465 -19.11426 -1.02883 -1.02272 -1.01854 -1.01311 -1.01005 -1.00584 -1.00122 -0.99548 -0.99176 -0.54544 -0.54281 -0.54089 -0.53243 -0.52961 -0.52756 -0.52535 -0.52284 -0.51183 -0.44033 -0.43402 -0.41766 -0.40613 -0.39874 -0.39235 -0.38920 -0.38823 -0.36948 -0.32995 -0.32925 -0.32791 -0.32640 -0.32384 -0.32105 -0.31811 -0.31616 -0.31317 0.00422 0.03495 0.04671 0.05788 0.07109 0.07714 0.09238 0.10470 0.10681 0.12093 0.12385 0.13311 0.13960 0.14243 0.15310 0.15783 0.15938 0.16751 0.17157 0.17752 0.18896 0.19076 0.19748 0.20249 0.20864 0.21666 0.22490 0.22694 0.23085 0.24275 0.24403 0.25284 0.25757 0.26204 0.26694 0.26979 0.27675 0.27788 0.28003 0.28488 0.28948 0.29256 0.29983 0.31201 0.34588 0.36614 0.37045 0.38635 0.43000 0.44507 0.45519 0.46974 0.47632 0.50638 0.51573 0.51722 0.53651 0.54115 0.55359 0.56047 0.56582 0.57430 0.58892 0.59616 0.59798 0.61872 0.62390 0.64235 0.65590 0.66474 0.67498 0.69194 0.92608 0.94023 0.94921 0.96056 0.97259 0.97682 0.98936 0.99573 1.00496 1.02219 1.03144 1.04647 1.04728 1.04989 1.06015 1.06743 1.07149 1.07551 1.08788 1.09714 1.09751 1.10907 1.11586 1.12204 1.13670 1.15594 1.16605 1.22359 1.23096 1.24441 1.26235 1.27217 1.29092 1.29546 1.30723 1.32351 1.32876 1.33829 1.34896 1.35622 1.37316 1.39584 1.40673 1.41146 1.43450 1.43930 1.44257 1.46018 1.47331 1.48792 1.52007 1.54471 1.55133 1.57931 1.58940 1.60129 1.60585 1.62287 1.64064 1.64566 1.65666 1.68550 1.70987 1.71456 1.73997 1.75104 1.76174 1.77895 1.78796 1.81652 1.84403 1.86017 2.02070 2.02571 2.04074 2.05914 2.06253 2.11898 2.20545 2.23505 2.25230 2.30036 2.31099 2.33379 2.34235 2.35793 2.39026 2.40772 2.44261 2.46475 2.51461 2.56589 2.57209 2.57679 2.60893 2.66974 2.68519 2.69016 2.70313 2.70775 2.72523 2.74970 2.77006 2.79065 2.79621 2.82253 2.84794 2.88006 3.06554 3.06960 3.08586 3.09087 3.09335 3.09886 3.11175 3.11634 3.12803 3.13352 3.14418 3.14657 3.15192 3.16253 3.17069 3.17712 3.20294 3.20852 3.28928 3.30307 3.30771 3.32608 3.32666 3.33869 3.34917 3.36484 3.38916 3.69533 3.69921 3.70488 3.71609 3.72631 3.72868 3.73861 3.74472 3.77132 3.89689 3.90278 3.91288 3.92753 3.93152 3.93597 3.94666 3.96025 4.00486 5.00539 5.00629 5.01034 5.01795 5.02902 5.04047 5.05666 5.06658 5.08544 5.34365 5.37320 5.39121 5.42569 5.43291 5.44758 5.45585 5.49298 5.54106 5.64179 5.65145 5.65999 5.66637 5.67474 5.68415 5.71630 5.76837 5.78237 49.86956 49.87639 49.89805 49.91237 49.92701 49.93257 49.94091 49.94953 49.98114 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 -0.736845 0.372386 0.382849 0.412131 0.346371 0.394495 -0.702200 0.385127 -0.704072 0.361604 0.328481 0.339289 -0.765983 0.424258 -0.741249 0.319670 -0.740356 0.340893 -0.768150 0.359857 0.391412 -0.784678 0.417011 0.378758 -0.727342 0.399239 0.317044 -0.00000 -2.0975 2.7314 4.0914 5.3479 -49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854 10.4306 3.7397 -14.1703 1.2382 11.1137 0.8854 -70.8044 40.0731 6.1078 13.4975 42.2377 28.6324 -7.2558 -25.2009 29.3712 -20.1642 -1276.3196 -639.4651 -689.6031 41.7467 156.6658 14.8636 -4.8144 34.9342 -17.2682 -412.7297 -336.2186 -219.4869 73.1115 22.0239 0.7412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261359 RMSD=8.112e-09 Dipole=1.338478,-0.9919663,-1.2850601 Quadrupole=4.7913634,-9.5510345,4.7596711,6.2868871,6.1026712,-3.7147298 PG=C01 [X(H18O9)] 0 0.6448334997 -1.4475377225 -1.5784022065 0 1.4261001327 -1.3141648955 -1.0062242578 0 -0.0974154221 -1.5992697798 -0.9567635504 0 -3.0359553172 0.6241456923 -0.6337923202 0 -1.7368402604 -2.5001413888 0.6174382778 0 2.4936918858 0.1979142803 0.1033746938 0 -1.8422131552 1.9143809608 -0.3990294314 0 -1.1897718567 1.7049737137 -1.0998540275 0 1.5730563284 1.7057804484 0.1398847041 0 1.1723383711 1.6936921444 -0.7502844908 0 -1.3962943484 1.6496138252 0.4198128986 0 0.8691326517 1.3342075264 0.7123638203 0 -1.4737095276 -1.6649401865 0.2118793586 0 -2.300070365 -1.248813277 -0.1290965787 0 -3.593903531 -0.1870644854 -0.6879512498 0 -3.7572256994 -0.3194700721 -1.6299296125 0 2.7779907117 -0.7461551009 0.161351269 0 3.6995853525 -0.7696103265 -0.124160576 0 0.1344182563 1.1622637895 -2.2171459156 0 0.2319508912 1.3608693714 -3.1559399423 0 0.308271914 0.195348077 -2.1092814307 0 -0.3272358326 0.3744847731 1.7754187121 0 0.4171444849 -0.0501878275 2.2514722959 0 -0.7272795601 -0.357361076 1.2612707014 0 1.9183859591 -0.9783014519 2.8007645934 0 2.3491327266 -0.9620795239 1.9197874858 0 2.4730681622 -0.4201696697 3.3595677217 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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; 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 CONF75 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 45 607.4045810765 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) -0.0264439430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977524 0.000000 0.979995 1.550752 0.000000 4.328090 4.879108 3.699041 0.000000 3.406180 3.747934 2.444871 3.607554 0.000000 2.992351 2.158088 3.326800 5.594827 5.043924 0.000000 4.344976 4.634012 3.962465 1.773370 4.531260 4.690281 0.000000 3.678738 3.995842 3.483065 2.189474 4.575081 4.157751 0.980146 0.000000 3.709114 3.233455 3.862185 4.797030 5.373384 1.767078 3.463814 3.028229 0.000000 3.291104 3.029374 3.535323 4.343643 5.284149 2.170728 3.042960 2.387863 0.976280 0.000000 4.213243 4.333991 3.759959 2.202307 4.168392 4.164079 0.969251 1.534635 2.983045 2.822932 0.000000 3.610544 3.205875 3.510768 4.191186 4.637061 2.073939 2.987171 2.767795 0.980463 1.536393 2.305911 0.000000 2.782193 3.164762 1.806716 2.897531 0.965027 4.384321 3.649732 3.627339 4.544197 4.382664 3.321972 3.838526 0.000000 3.288227 3.828573 2.378979 2.074661 1.562167 5.012706 3.207537 3.301513 4.878841 4.593673 3.085286 4.174195 0.986052 0.000000 4.510941 5.154812 3.780478 0.986053 3.240841 6.150872 2.750994 3.086960 5.564679 5.124275 3.070833 4.918724 2.736610 1.764549 0.000000 4.544592 5.314630 3.935130 1.550139 3.726654 6.507381 3.189432 3.312276 5.970409 5.396962 3.694960 5.442810 3.227537 2.288991 0.965157 0.000000 2.840605 1.874427 3.200929 6.025939 4.864996 0.987651 5.360855 4.831336 2.732090 3.059747 4.819872 2.876676 4.350135 5.111138 6.452514 6.789683 0.000000 3.450495 2.498662 3.974768 6.897086 5.753210 1.562708 6.163675 5.566090 3.274050 3.584253 5.667146 3.624539 5.260943 6.018765 7.338406 7.620630 0.965093 0.000000 2.734882 3.044252 3.044401 3.584390 4.994966 3.446877 2.788960 1.815587 2.814371 1.873867 3.087741 3.025128 4.059473 4.012478 4.249648 4.205384 4.035813 4.563238 0.000000 3.247499 3.633604 3.702335 4.193233 5.746471 4.134135 3.494150 2.523330 3.574911 2.604281 3.939615 3.920521 4.838079 4.731105 4.808766 4.589747 4.682552 5.074950 0.964516 0.000000 1.759028 2.178280 2.171067 3.680325 4.345474 3.109970 3.241083 2.354156 2.989955 2.199663 3.378869 3.094067 3.467552 3.579132 4.170539 4.125904 3.484496 4.046339 0.988325 1.568362 0.000000 3.938629 3.696385 3.378364 3.633702 3.404611 3.283983 3.065071 3.283499 2.838737 3.219970 2.146278 1.866133 2.813949 3.186589 4.129727 4.882909 3.674708 4.597026 4.095643 5.060034 3.940413 0.000000 4.083181 3.637062 3.599612 4.550096 3.648560 2.997987 3.998673 4.110251 2.979658 3.552742 3.087533 2.118891 3.216006 3.806188 4.974681 5.706414 3.229020 4.115291 4.638806 5.591555 4.369018 0.980345 0.000000 3.336903 3.270176 2.618920 3.143979 2.454637 3.467522 3.026629 3.168917 3.287188 3.444085 2.276748 2.389819 1.835250 2.280675 3.470735 4.188204 3.694307 4.656877 3.892450 4.835720 3.569100 0.979786 1.544202 0.000000 4.584672 3.853351 4.309069 6.237749 4.521459 2.998395 5.722622 5.663518 3.795238 4.506228 4.854068 3.287864 4.322049 5.143213 6.571342 7.230330 2.785555 3.430949 5.739685 6.618014 5.298912 2.814992 1.848470 3.123324 0.000000 3.921433 3.088284 3.829642 6.167338 4.555977 2.160055 5.587335 5.362393 3.299670 3.945536 4.806151 2.986839 4.245596 5.088736 6.536102 7.092323 1.822811 2.457334 5.150923 5.970055 4.662419 2.995028 2.161976 3.203692 0.980779 0.000000 5.364837 4.577719 5.160269 6.883811 5.437728 3.314400 6.180520 6.149721 3.961823 4.801166 5.281868 3.557828 5.199466 5.969948 7.296910 7.982593 3.229215 3.709827 6.250849 7.116639 5.913841 3.314017 2.364653 3.827404 0.965114 1.543371 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:-.148,.789,2.0968;-1.066,.7491,1.7634;.2436,-.0763,1.8552;3.0847,-.503,-.4749;.9428,-2.4146,1.7099;-2.2589,1.0862,-.0031;2.1036,.4498,-1.6038;1.7721,1.1629,-1.0188;-1.223,1.3938,-1.4013;-.4995,1.8977,-.9819;1.3279,-.1141,-1.7448;-.8781,.4762,-1.4253;.9949,-1.5888,1.2132;1.9398,-1.4796,.9533;3.4898,-1.0914,.2048;4.003,-.5046,.774;-2.6776,.7072,.8071;-3.3941,1.3073,1.0479;.9572,2.3201,.1184;1.2829,3.1755,.4225;.6142,1.8448,.9142;-.3773,-1.3105,-1.2277;-1.3049,-1.5621,-1.0347;.0857,-1.4414,-.3742;-3.0181,-1.79,-.3792;-3.043,-.9247,.0819;-3.6642,-1.7112,-1.0918; 0.9309758 0.5671548 0.5158106 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= 2.30D-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 -688.326135932172 -688.326135932143 0.000000000028 -688.326135932 2 6.859527279655e+02 -2.841876953870e+03 8.602102005413e+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 7.7518 159.94 0.0231 0.000 45 46 0.68701 -688.041261746 2 Singlet-A 7.8346 158.25 0.0256 0.000 44 46 0.68003 3 Singlet-A 7.8990 156.96 0.0406 0.000 43 46 0.68605 4 Singlet-A 7.9977 155.02 0.0542 0.000 41 46 0.14516 41 47 0.10247 42 46 0.65344 44 47 -0.10217 5 Singlet-A 8.0586 153.85 0.1389 0.000 41 46 0.63690 41 47 -0.12988 42 46 -0.14026 42 47 0.14634 6 Singlet-A 8.0977 153.11 0.0354 0.000 37 46 -0.13311 39 46 0.21318 40 46 0.62162 7 Singlet-A 8.1283 152.53 0.0627 0.000 38 46 0.13685 39 46 0.61402 39 47 -0.10627 40 46 -0.19837 8 Singlet-A 8.1717 151.72 0.0601 0.000 37 46 -0.24582 38 46 0.60867 38 48 -0.11296 39 46 -0.13729 9 Singlet-A 8.1969 151.26 0.1702 0.000 37 46 0.61261 38 46 0.23835 39 47 -0.12691 40 46 0.13685 10 Singlet-A 8.7182 142.21 0.0027 0.000 44 47 0.11207 45 47 0.66216 11 Singlet-A 8.8294 140.42 0.0119 0.000 42 46 0.12134 44 47 0.64606 45 47 -0.11594 12 Singlet-A 8.8563 139.99 0.0153 0.000 41 46 0.11573 41 47 0.27784 42 46 -0.13029 42 47 -0.28697 43 47 0.48119 44 47 0.10280 45 47 0.12447 13 Singlet-A 8.8890 139.48 0.0117 0.000 41 46 -0.15867 41 47 -0.17210 42 47 0.42752 43 47 0.43278 14 Singlet-A 8.9474 138.57 0.0180 0.000 39 46 -0.10385 40 46 0.12852 41 47 0.49418 42 47 0.32703 43 47 -0.16429 44 47 0.11509 44 48 -0.10856 15 Singlet-A 9.0232 137.41 0.0037 0.000 38 48 -0.10058 39 47 0.15171 43 48 0.10310 44 48 -0.15123 45 48 0.60594 16 Singlet-A 9.0438 137.09 0.0297 0.000 37 47 0.13984 38 47 0.11013 39 46 0.15299 39 47 0.51726 39 50 -0.10020 44 48 -0.20212 45 48 -0.19947 17 Singlet-A 9.0652 136.77 0.0101 0.000 37 47 -0.12397 37 48 -0.12456 38 48 0.13548 39 47 0.19915 40 47 0.37042 42 47 0.13984 43 48 -0.11682 44 48 0.38980 45 48 0.11453 18 Singlet-A 9.0902 136.39 0.0640 0.000 37 47 -0.13361 39 47 0.13890 40 47 -0.34427 43 48 0.36385 44 48 0.37261 19 Singlet-A 9.1049 136.17 0.0055 0.000 38 46 -0.12441 38 47 0.24662 38 48 -0.10319 39 47 -0.12407 40 47 0.31068 41 48 -0.12531 43 48 0.43756 20 Singlet-A 9.1423 135.62 0.0076 0.000 37 46 -0.10853 37 47 0.52642 37 48 0.16208 38 48 0.17050 40 48 -0.17701 44 48 0.19254 45 48 0.15505 PT3589.600S Sat Oct 1 20:13:45 2022 -19.12974 -19.12957 -19.12798 -19.12401 -19.12391 -19.12187 -19.11614 -19.11465 -19.11426 -1.02883 -1.02272 -1.01854 -1.01311 -1.01005 -1.00584 -1.00122 -0.99548 -0.99176 -0.54544 -0.54281 -0.54089 -0.53243 -0.52961 -0.52756 -0.52535 -0.52284 -0.51183 -0.44033 -0.43402 -0.41766 -0.40613 -0.39874 -0.39235 -0.38920 -0.38823 -0.36948 -0.32995 -0.32925 -0.32791 -0.32640 -0.32384 -0.32105 -0.31811 -0.31616 -0.31317 0.00422 0.03495 0.04671 0.05788 0.07109 0.07714 0.09238 0.10470 0.10681 0.12093 0.12385 0.13311 0.13960 0.14243 0.15310 0.15783 0.15938 0.16751 0.17157 0.17752 0.18896 0.19076 0.19748 0.20249 0.20864 0.21666 0.22490 0.22694 0.23085 0.24275 0.24403 0.25284 0.25757 0.26204 0.26694 0.26979 0.27675 0.27788 0.28003 0.28488 0.28948 0.29256 0.29983 0.31201 0.34588 0.36614 0.37045 0.38635 0.43000 0.44507 0.45519 0.46974 0.47632 0.50638 0.51573 0.51722 0.53651 0.54115 0.55359 0.56047 0.56582 0.57430 0.58892 0.59616 0.59798 0.61872 0.62390 0.64235 0.65590 0.66474 0.67498 0.69194 0.92608 0.94023 0.94921 0.96056 0.97259 0.97682 0.98936 0.99573 1.00496 1.02219 1.03144 1.04647 1.04728 1.04989 1.06015 1.06743 1.07149 1.07551 1.08788 1.09714 1.09751 1.10907 1.11586 1.12204 1.13670 1.15594 1.16605 1.22359 1.23096 1.24441 1.26235 1.27217 1.29092 1.29546 1.30723 1.32351 1.32876 1.33829 1.34896 1.35622 1.37316 1.39584 1.40673 1.41146 1.43450 1.43930 1.44257 1.46018 1.47331 1.48792 1.52007 1.54471 1.55133 1.57931 1.58940 1.60129 1.60585 1.62287 1.64064 1.64566 1.65666 1.68550 1.70987 1.71456 1.73997 1.75104 1.76174 1.77895 1.78796 1.81652 1.84403 1.86017 2.02070 2.02571 2.04074 2.05914 2.06253 2.11898 2.20545 2.23505 2.25230 2.30036 2.31099 2.33379 2.34235 2.35793 2.39026 2.40772 2.44261 2.46475 2.51461 2.56589 2.57209 2.57679 2.60893 2.66974 2.68519 2.69016 2.70313 2.70775 2.72523 2.74970 2.77006 2.79065 2.79621 2.82253 2.84794 2.88006 3.06554 3.06960 3.08586 3.09087 3.09335 3.09886 3.11175 3.11634 3.12803 3.13352 3.14418 3.14657 3.15192 3.16253 3.17069 3.17712 3.20294 3.20852 3.28928 3.30307 3.30771 3.32608 3.32666 3.33869 3.34917 3.36484 3.38916 3.69533 3.69921 3.70488 3.71609 3.72631 3.72868 3.73861 3.74472 3.77132 3.89689 3.90278 3.91288 3.92753 3.93152 3.93597 3.94666 3.96025 4.00486 5.00539 5.00629 5.01034 5.01795 5.02902 5.04047 5.05666 5.06658 5.08544 5.34365 5.37320 5.39121 5.42569 5.43291 5.44758 5.45585 5.49298 5.54106 5.64179 5.65145 5.65999 5.66637 5.67474 5.68415 5.71630 5.76837 5.78237 49.86956 49.87639 49.89805 49.91237 49.92701 49.93257 49.94091 49.94953 49.98114 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 -0.736845 0.372386 0.382849 0.412131 0.346371 0.394495 -0.702200 0.385127 -0.704072 0.361604 0.328481 0.339289 -0.765983 0.424258 -0.741249 0.319670 -0.740356 0.340893 -0.768150 0.359857 0.391412 -0.784678 0.417011 0.378758 -0.727342 0.399239 0.317044 -0.00000 -2.0975 2.7314 4.0914 5.3479 -49.6580 -56.3489 -74.2589 1.2382 11.1137 0.8854 10.4306 3.7397 -14.1703 1.2382 11.1137 0.8854 -70.8044 40.0731 6.1078 13.4975 42.2377 28.6324 -7.2558 -25.2009 29.3712 -20.1642 -1276.3196 -639.4651 -689.6031 41.7467 156.6658 14.8636 -4.8144 34.9342 -17.2682 -412.7297 -336.2186 -219.4869 73.1115 22.0239 0.7412 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3261359 RMSD=8.112e-09 PG=C01 [X(H18O9)] 0 0.6448334997 -1.4475377225 -1.5784022065 0 1.4261001327 -1.3141648955 -1.0062242578 0 -0.0974154221 -1.5992697798 -0.9567635504 0 -3.0359553172 0.6241456923 -0.6337923202 0 -1.7368402604 -2.5001413888 0.6174382778 0 2.4936918858 0.1979142803 0.1033746938 0 -1.8422131552 1.9143809608 -0.3990294314 0 -1.1897718567 1.7049737137 -1.0998540275 0 1.5730563284 1.7057804484 0.1398847041 0 1.1723383711 1.6936921444 -0.7502844908 0 -1.3962943484 1.6496138252 0.4198128986 0 0.8691326517 1.3342075264 0.7123638203 0 -1.4737095276 -1.6649401865 0.2118793586 0 -2.300070365 -1.248813277 -0.1290965787 0 -3.593903531 -0.1870644854 -0.6879512498 0 -3.7572256994 -0.3194700721 -1.6299296125 0 2.7779907117 -0.7461551009 0.161351269 0 3.6995853525 -0.7696103265 -0.124160576 0 0.1344182563 1.1622637895 -2.2171459156 0 0.2319508912 1.3608693714 -3.1559399423 0 0.308271914 0.195348077 -2.1092814307 0 -0.3272358326 0.3744847731 1.7754187121 0 0.4171444849 -0.0501878275 2.2514722959 0 -0.7272795601 -0.357361076 1.2612707014 0 1.9183859591 -0.9783014519 2.8007645934 0 2.3491327266 -0.9620795239 1.9197874858 0 2.4730681622 -0.4201696697 3.3595677217 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:.6448,-1.4475,-1.5784;1.4261,-1.3142,-1.0062;-.0974,-1.5993,-.9568;-3.036,.6241,-.6338;-1.7368,-2.5001,.6174;2.4937,.1979,.1034;-1.8422,1.9144,-.399;-1.1898,1.705,-1.0999;1.5731,1.7058,.1399;1.1723,1.6937,-.7503;-1.3963,1.6496,.4198;.8691,1.3342,.7124;-1.4737,-1.6649,.2119;-2.3001,-1.2488,-.1291;-3.5939,-.1871,-.688;-3.7572,-.3195,-1.6299;2.778,-.7462,.1614;3.6996,-.7696,-.1242;.1344,1.1623,-2.2171;.232,1.3609,-3.1559;.3083,.1953,-2.1093;-.3272,.3745,1.7754;.4171,-.0502,2.2515;-.7273,-.3574,1.2613;1.9184,-.9783,2.8008;2.3491,-.9621,1.9198;2.4731,-.4202,3.3596; 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 CONF75 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 45 607.4045810765 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) -0.0264439430 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.977524 0.000000 0.979995 1.550752 0.000000 4.328090 4.879108 3.699041 0.000000 3.406180 3.747934 2.444871 3.607554 0.000000 2.992351 2.158088 3.326800 5.594827 5.043924 0.000000 4.344976 4.634012 3.962465 1.773370 4.531260 4.690281 0.000000 3.678738 3.995842 3.483065 2.189474 4.575081 4.157751 0.980146 0.000000 3.709114 3.233455 3.862185 4.797030 5.373384 1.767078 3.463814 3.028229 0.000000 3.291104 3.029374 3.535323 4.343643 5.284149 2.170728 3.042960 2.387863 0.976280 0.000000 4.213243 4.333991 3.759959 2.202307 4.168392 4.164079 0.969251 1.534635 2.983045 2.822932 0.000000 3.610544 3.205875 3.510768 4.191186 4.637061 2.073939 2.987171 2.767795 0.980463 1.536393 2.305911 0.000000 2.782193 3.164762 1.806716 2.897531 0.965027 4.384321 3.649732 3.627339 4.544197 4.382664 3.321972 3.838526 0.000000 3.288227 3.828573 2.378979 2.074661 1.562167 5.012706 3.207537 3.301513 4.878841 4.593673 3.085286 4.174195 0.986052 0.000000 4.510941 5.154812 3.780478 0.986053 3.240841 6.150872 2.750994 3.086960 5.564679 5.124275 3.070833 4.918724 2.736610 1.764549 0.000000 4.544592 5.314630 3.935130 1.550139 3.726654 6.507381 3.189432 3.312276 5.970409 5.396962 3.694960 5.442810 3.227537 2.288991 0.965157 0.000000 2.840605 1.874427 3.200929 6.025939 4.864996 0.987651 5.360855 4.831336 2.732090 3.059747 4.819872 2.876676 4.350135 5.111138 6.452514 6.789683 0.000000 3.450495 2.498662 3.974768 6.897086 5.753210 1.562708 6.163675 5.566090 3.274050 3.584253 5.667146 3.624539 5.260943 6.018765 7.338406 7.620630 0.965093 0.000000 2.734882 3.044252 3.044401 3.584390 4.994966 3.446877 2.788960 1.815587 2.814371 1.873867 3.087741 3.025128 4.059473 4.012478 4.249648 4.205384 4.035813 4.563238 0.000000 3.247499 3.633604 3.702335 4.193233 5.746471 4.134135 3.494150 2.523330 3.574911 2.604281 3.939615 3.920521 4.838079 4.731105 4.808766 4.589747 4.682552 5.074950 0.964516 0.000000 1.759028 2.178280 2.171067 3.680325 4.345474 3.109970 3.241083 2.354156 2.989955 2.199663 3.378869 3.094067 3.467552 3.579132 4.170539 4.125904 3.484496 4.046339 0.988325 1.568362 0.000000 3.938629 3.696385 3.378364 3.633702 3.404611 3.283983 3.065071 3.283499 2.838737 3.219970 2.146278 1.866133 2.813949 3.186589 4.129727 4.882909 3.674708 4.597026 4.095643 5.060034 3.940413 0.000000 4.083181 3.637062 3.599612 4.550096 3.648560 2.997987 3.998673 4.110251 2.979658 3.552742 3.087533 2.118891 3.216006 3.806188 4.974681 5.706414 3.229020 4.115291 4.638806 5.591555 4.369018 0.980345 0.000000 3.336903 3.270176 2.618920 3.143979 2.454637 3.467522 3.026629 3.168917 3.287188 3.444085 2.276748 2.389819 1.835250 2.280675 3.470735 4.188204 3.694307 4.656877 3.892450 4.835720 3.569100 0.979786 1.544202 0.000000 4.584672 3.853351 4.309069 6.237749 4.521459 2.998395 5.722622 5.663518 3.795238 4.506228 4.854068 3.287864 4.322049 5.143213 6.571342 7.230330 2.785555 3.430949 5.739685 6.618014 5.298912 2.814992 1.848470 3.123324 0.000000 3.921433 3.088284 3.829642 6.167338 4.555977 2.160055 5.587335 5.362393 3.299670 3.945536 4.806151 2.986839 4.245596 5.088736 6.536102 7.092323 1.822811 2.457334 5.150923 5.970055 4.662419 2.995028 2.161976 3.203692 0.980779 0.000000 5.364837 4.577719 5.160269 6.883811 5.437728 3.314400 6.180520 6.149721 3.961823 4.801166 5.281868 3.557828 5.199466 5.969948 7.296910 7.982593 3.229215 3.709827 6.250849 7.116639 5.913841 3.314017 2.364653 3.827404 0.965114 1.543371 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:-.148,.789,2.0968;-1.066,.7491,1.7634;.2436,-.0763,1.8552;3.0847,-.503,-.4749;.9428,-2.4146,1.7099;-2.2589,1.0862,-.0031;2.1036,.4498,-1.6038;1.7721,1.1629,-1.0188;-1.223,1.3938,-1.4013;-.4995,1.8977,-.9819;1.3279,-.1141,-1.7448;-.8781,.4762,-1.4253;.9949,-1.5888,1.2132;1.9398,-1.4796,.9533;3.4898,-1.0914,.2048;4.003,-.5046,.774;-2.6776,.7072,.8071;-3.3941,1.3073,1.0479;.9572,2.3201,.1184;1.2829,3.1755,.4225;.6142,1.8448,.9142;-.3773,-1.3105,-1.2277;-1.3049,-1.5621,-1.0347;.0857,-1.4414,-.3742;-3.0181,-1.79,-.3792;-3.043,-.9247,.0819;-3.6642,-1.7112,-1.0918; 0.9309758 0.5671548 0.5158106 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= 1.33D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333182908082 -688.350599420323 -0.017416512240 -688.350677395631 -0.000077975308 -688.350691833175 -0.000014437544 -688.350699637242 -0.000007804066 -688.350699697785 -0.000000060544 -688.350699710573 -0.000000012787 -688.350699710952 -0.000000000379 -688.350699711 8 6.858909542898e+02 -2.842088156771e+03 8.604586133399e+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. PT1080S Sat Oct 1 20:16:01 2022 -19.12940 -19.12911 -19.12763 -19.12383 -19.12368 -19.12178 -19.11592 -19.11457 -19.11398 -1.02780 -1.02167 -1.01759 -1.01207 -1.00892 -1.00467 -1.00008 -0.99443 -0.99060 -0.54428 -0.54168 -0.53976 -0.53131 -0.52848 -0.52641 -0.52419 -0.52174 -0.51064 -0.44039 -0.43403 -0.41779 -0.40627 -0.39886 -0.39260 -0.38940 -0.38825 -0.36971 -0.33018 -0.32945 -0.32801 -0.32665 -0.32410 -0.32127 -0.31835 -0.31632 -0.31334 0.00339 0.03351 0.04488 0.05653 0.06935 0.07536 0.09152 0.10311 0.10583 0.11971 0.12259 0.13226 0.13855 0.14111 0.15112 0.15601 0.15730 0.16544 0.16907 0.17498 0.18583 0.18795 0.19558 0.19976 0.20497 0.21295 0.22011 0.22190 0.22838 0.23774 0.24027 0.24954 0.25500 0.25720 0.26338 0.26586 0.27279 0.27577 0.27674 0.28077 0.28610 0.29030 0.29371 0.30322 0.33376 0.35288 0.36048 0.37219 0.40695 0.42177 0.43427 0.45001 0.45751 0.47394 0.49319 0.49638 0.50339 0.50724 0.51435 0.52085 0.52640 0.53088 0.54389 0.54518 0.55374 0.55727 0.56529 0.58127 0.58443 0.59383 0.60395 0.61987 0.63255 0.64200 0.65677 0.66130 0.67893 0.68381 0.69846 0.70719 0.71663 0.73488 0.73895 0.75532 0.75572 0.76306 0.76955 0.78504 0.79570 0.80293 0.82438 0.83394 0.84810 0.85090 0.85528 0.86232 0.86988 0.87679 0.88265 0.89232 0.90062 0.90292 0.91482 0.92078 0.92356 0.93186 0.93937 0.94455 0.94955 0.95983 0.96832 0.97839 0.99329 0.99757 1.00277 1.01215 1.01622 1.02081 1.02515 1.02866 1.04224 1.04984 1.06833 1.06882 1.07759 1.08737 1.08933 1.09036 1.10956 1.11483 1.12066 1.12590 1.13880 1.15081 1.15411 1.16576 1.17036 1.18751 1.20250 1.20521 1.22329 1.23344 1.24173 1.25416 1.26861 1.26951 1.29543 1.29859 1.30203 1.30692 1.32859 1.33909 1.35064 1.35252 1.36853 1.37585 1.38788 1.39308 1.40160 1.41636 1.43690 1.45126 1.46444 1.49914 1.50243 1.51863 1.52814 1.53443 1.53950 1.54572 1.55853 1.57495 1.58500 1.60053 1.60499 1.60934 1.62337 1.64223 1.67539 1.68154 1.71187 1.73126 1.74545 1.77863 1.78958 1.81471 1.82887 1.87223 1.88403 1.91245 1.96519 1.98778 2.02334 2.06141 2.09202 2.10481 2.13610 2.15325 2.20237 2.20837 2.24284 2.27198 2.28140 2.30093 2.31660 2.32672 2.34773 2.69461 2.70722 2.71955 2.72905 2.73938 2.74792 2.76217 2.77525 2.78894 2.81020 2.84489 2.86384 2.87404 2.88751 2.91794 2.95318 2.97334 3.02239 3.10188 3.12196 3.13969 3.14344 3.15518 3.18889 3.19549 3.21430 3.23368 3.24471 3.26032 3.27365 3.28465 3.29411 3.30712 3.31331 3.32801 3.33481 3.35110 3.37548 3.38346 3.39192 3.40719 3.41839 3.42465 3.43335 3.45154 3.45460 3.46571 3.46941 3.48275 3.50384 3.50465 3.51421 3.51830 3.53294 3.53862 3.55154 3.56747 3.58185 3.60267 3.61438 3.61931 3.63187 3.64479 3.77095 3.81730 3.82739 3.84135 3.84949 3.89879 3.90782 3.97547 4.00904 4.01877 4.03837 4.04397 4.05834 4.07912 4.11235 4.11489 4.14516 4.14637 4.15736 4.17573 4.18390 4.20144 4.21219 4.21943 4.23402 4.27039 4.29018 4.30091 4.32034 4.33912 4.37228 4.38561 4.38865 4.39857 4.41573 4.44479 4.63673 4.64098 4.64260 4.65657 4.65875 4.72409 4.72593 4.77773 4.79739 4.83596 4.84532 4.86450 4.87086 4.88143 4.89823 4.92068 4.94021 4.99089 5.01682 5.02083 5.02847 5.04037 5.04606 5.05674 5.11637 5.14440 5.15623 5.17439 5.17918 5.18223 5.19841 5.21052 5.21904 5.23595 5.25803 5.26878 5.27832 5.28434 5.29043 5.29933 5.31872 5.32771 5.32977 5.34094 5.34888 5.35762 5.36454 5.37449 5.38326 5.38778 5.39056 5.39501 5.41406 5.41482 5.43441 5.43722 5.45223 5.47093 5.49261 5.50360 5.51014 5.55144 5.57012 5.57818 5.58466 5.59038 5.59622 5.59740 5.60075 5.61011 5.62159 5.62990 5.63867 5.67550 5.68874 5.70885 5.71567 5.72462 5.73793 5.75577 5.78272 5.78512 5.79689 5.81950 5.86532 5.88562 5.89933 5.91119 5.93044 5.94538 6.93868 6.94286 6.95568 6.96823 6.97727 6.98511 7.00101 7.00766 7.02594 7.03300 7.04136 7.05063 7.05672 7.08394 7.10914 7.12024 7.12688 7.16712 14.35042 14.36218 14.36597 14.36977 14.37451 14.37999 14.38576 14.38776 14.38955 14.39651 14.40061 14.41244 14.41531 14.42158 14.42673 14.43526 14.44479 14.45609 14.46151 14.46926 14.47340 14.47544 14.48664 14.49977 14.51617 14.52735 14.53132 14.67034 14.67145 14.67939 14.68583 14.68862 14.69727 14.70569 14.71697 14.72087 15.05349 15.05989 15.06678 15.07046 15.07373 15.08187 15.08595 15.08970 15.13452 50.00704 50.01642 50.01984 50.02583 50.04520 50.05544 50.06754 50.08816 50.09644 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 -0.828111 0.401035 0.429593 0.491265 0.303418 0.463032 -0.743737 0.411144 -0.788845 0.361259 0.326019 0.406507 -0.756625 0.470516 -0.804700 0.292086 -0.751381 0.291505 -0.742546 0.318273 0.439101 -0.845817 0.441718 0.427302 -0.753584 0.454352 0.287220 -0.00000 -1.9725 2.5799 3.9646 5.1249 -49.3303 -55.5808 -73.1099 1.1350 10.6522 0.8671 10.0100 3.7596 -13.7696 1.1350 10.6522 0.8671 -67.5937 38.7272 5.7162 13.3025 40.3909 27.6364 -7.0584 -24.3248 28.6324 -19.6362 -1275.8518 -633.8596 -680.0583 36.7332 151.1938 16.1960 -5.8078 33.6068 -15.5011 -405.5536 -332.0317 -216.9856 71.1660 21.9383 0.3859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF75 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3506997 RMSD=8.401e-09 Dipole=1.2645035,-0.9704446,-1.2347618 Quadrupole=4.6531915,-9.2447787,4.5915872,6.0715054,5.7925837,-3.6514019 PG=C01 [X(H18O9)] 0 0.6448334997 -1.4475377225 -1.5784022065 0 1.4261001327 -1.3141648955 -1.0062242578 0 -0.0974154221 -1.5992697798 -0.9567635504 0 -3.0359553172 0.6241456923 -0.6337923202 0 -1.7368402604 -2.5001413888 0.6174382778 0 2.4936918858 0.1979142803 0.1033746938 0 -1.8422131552 1.9143809608 -0.3990294314 0 -1.1897718567 1.7049737137 -1.0998540275 0 1.5730563284 1.7057804484 0.1398847041 0 1.1723383711 1.6936921444 -0.7502844908 0 -1.3962943484 1.6496138252 0.4198128986 0 0.8691326517 1.3342075264 0.7123638203 0 -1.4737095276 -1.6649401865 0.2118793586 0 -2.300070365 -1.248813277 -0.1290965787 0 -3.593903531 -0.1870644854 -0.6879512498 0 -3.7572256994 -0.3194700721 -1.6299296125 0 2.7779907117 -0.7461551009 0.161351269 0 3.6995853525 -0.7696103265 -0.124160576 0 0.1344182563 1.1622637895 -2.2171459156 0 0.2319508912 1.3608693714 -3.1559399423 0 0.308271914 0.195348077 -2.1092814307 0 -0.3272358326 0.3744847731 1.7754187121 0 0.4171444849 -0.0501878275 2.2514722959 0 -0.7272795601 -0.357361076 1.2612707014 0 1.9183859591 -0.9783014519 2.8007645934 0 2.3491327266 -0.9620795239 1.9197874858 0 2.4730681622 -0.4201696697 3.3595677217