Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF104 gas EM64L-G16RevC.01 29-Sep-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 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:.3525,-1.3447,-1.9307;.1003,-.4179,-2.0893;-.2853,-1.6755,-1.2748;.8777,-.9123,2.2106;-.3382,-2.0378,.9695;-1.0907,1.624,-1.5881;.4027,.9225,2.2645;.8944,1.2482,1.4586;-2.477,1.902,-.8377;-3.2747,1.6042,-1.2774;.6429,1.5048,2.987;-2.4238,1.3811,.0113;-1.1394,-2.0537,.3732;-1.5712,-2.8968,.5217;1.018,-1.8022,1.8427;1.7036,-1.6783,1.164;-.1934,1.4176,-1.9771;-.0852,1.99,-2.7387;2.4956,-1.0778,-.4497;1.7389,-1.2351,-1.0812;3.2817,-1.4498,-.8523;-2.2036,.406,1.2963;-1.3968,.6879,1.7613;-1.9913,-.4886,.9786;1.7096,1.5844,.0945;2.1953,.7653,-.1011;1.0696,1.6632,-.6357; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211435/Gau-28406.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211435/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF10 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF104 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9735 0.9728 1.6297 1.8623 1.8943 1.8961 0.9731 0.9989 1.6301 1.6006 0.9995 0.9986 0.9585 1.8832 1.6243 0.9583 0.9974 1.6281 0.9588 1.8819 0.9726 1.8952 0.9588 1.8588 0.9981 0.9583 1.8997 0.973 0.9728 0.9721 0.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 8 8 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 105.2847 103.9614 103.2452 161.8144 158.7243 99.7423 123.1316 96.3824 106.6725 107.1833 121.0998 116.8661 105.2012 105.8192 98.8881 120.8859 108.5403 106.4204 99.0822 118.5288 102.395 104.4092 103.3624 158.2912 111.6283 121.5152 93.814 106.694 107.5657 114.6842 99.9025 125.2753 94.8808 107.1493 98.5783 125.6907 108.4128 108.8235 103.9807 162.9727 104.2018 108.4523 104.2177 158.9656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 17 2 5 6 8 12 20 24 27 2 5 6 8 12 20 24 27 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 25 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.3926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2859 177.1473 174.0062 172.6452 173.2812 173.4518 168.3729 175.8202 173.537 184.7184 183.8982 179.9567 187.2622 193.1096 175.6708 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 8 26 8 26 8 26 25 25 25 7 7 19 19 -18.2189 -149.5077 90.4032 -123.3011 105.4102 -14.679 -83.2225 25.5176 108.5731 -118.7193 13.1943 0.189 132.8966 -95.1897 -26.6746 -141.948 76.091 -48.7912 -166.1573 59.9217 -44.3718 63.1324 -7.7516 101.685 120.6266 -129.9368 -106.1163 3.3202 -63.5801 72.909 -163.4886 52.7813 -170.7296 -47.1272 57.3404 -53.8086 179.8856 68.7366 101.4143 -5.8063 -132.1848 120.5946 -8.0125 -115.2331 -48.5588 53.7287 176.2254 24.0237 -87.4416 124.9052 13.44 -121.5973 126.9374 -67.2068 39.5805 -41.5203 -160.8698 58.0859 -85.6422 21.5741 27.072 134.2883 148.1327 -104.651 -57.4191 43.3839 161.7771 -82.4537 33.2252 55.6446 -57.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 616.4791411088 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= 2.58D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00196 0.00432 0.00563 0.00613 0.00702 0.00760 0.00896 0.00969 0.01395 0.01504 0.01887 0.02087 0.02201 0.02323 0.02532 0.02678 0.02974 0.03387 0.03784 0.03898 0.04101 0.04335 0.04370 0.04511 0.04716 0.04900 0.04911 0.05315 0.05404 0.05511 0.05650 0.05667 0.05924 0.06030 0.06109 0.06320 0.06468 0.06910 0.06954 0.07022 0.07525 0.07770 0.07823 0.07938 0.08324 0.08520 0.08733 0.09036 0.09957 0.10109 0.11404 0.12595 0.12658 0.13306 0.15024 0.16701 0.39583 0.41415 0.42374 0.45343 0.46434 0.46691 0.48488 0.49152 0.49824 0.50279 0.51401 0.51860 0.53715 0.55730 0.55763 0.55822 0.55890 0.64051 -1.07045788e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.84301 1.84327 3.15171 3.53965 3.56230 3.57752 1.84297 1.88551 3.15198 3.14803 1.87852 1.88435 1.81739 3.54016 3.14774 1.81549 1.87961 3.15282 1.81763 3.55404 1.84220 3.58400 1.81766 3.54887 1.88488 1.81689 3.58033 1.84360 1.84252 1.84174 1.84392 1.85305 1.88325 1.85850 2.81758 2.77587 1.72437 2.19248 1.63853 1.86982 1.83128 2.14252 2.20810 1.85424 1.86566 1.72951 2.16861 1.77339 1.87001 1.71936 2.11546 1.84866 1.82965 1.85126 2.76538 1.92505 2.13613 1.56640 1.86490 1.89089 2.05939 1.73738 2.21586 1.61252 1.87771 1.68090 2.22508 1.93975 1.97298 1.82710 2.87645 1.86642 1.96096 1.82931 2.78753 2.93515 2.99828 3.02586 2.97759 3.02270 2.99760 3.03404 2.95088 3.01513 2.97630 3.29577 3.22227 3.07891 3.32300 3.37075 3.08762 -0.29552 -2.58594 1.58568 -2.22194 1.77082 -0.34074 -1.69731 0.30648 1.87883 -2.04747 0.26604 -0.06420 2.29268 -1.67699 -0.25226 -2.31251 1.50553 -0.85029 -2.91901 0.99568 -0.82095 1.13240 -0.16196 1.79874 2.12185 -2.20063 -1.81363 0.14708 -1.39319 1.01366 -3.02912 0.78253 -3.09381 -0.85341 1.08092 -0.93441 -2.82026 1.44760 1.71390 -0.19025 -2.28339 2.09565 -0.06557 -1.96972 -0.96368 0.78480 2.91894 0.45912 -1.57092 2.20533 0.17528 -2.06974 2.18340 -1.30913 0.64237 -0.58875 -2.69464 1.10087 -1.48367 0.47008 0.43800 2.39175 2.60224 -1.72719 -0.95503 0.78820 2.84587 -1.36178 0.77373 0.97800 -1.10694 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00026 0.00042 0.00032 0.00033 -0.00004 -0.00004 0.00011 0.00019 -0.00000 -0.00004 -0.00000 0.00036 0.00011 0.00001 -0.00006 0.00041 -0.00001 0.00082 -0.00001 0.00011 0.00001 0.00036 0.00004 0.00001 0.00030 -0.00001 -0.00005 -0.00002 -0.00000 -0.00000 0.00006 0.00001 0.00023 -0.00002 0.00028 -0.00005 -0.00032 0.00012 0.00029 -0.00017 -0.00024 -0.00008 -0.00006 0.00004 -0.00035 -0.00003 0.00018 0.00013 0.00013 0.00041 0.00018 -0.00007 0.00012 -0.00025 0.00033 0.00004 -0.00016 -0.00029 0.00029 0.00002 -0.00012 0.00011 -0.00003 0.00007 0.00000 0.00013 0.00009 0.00007 0.00007 0.00015 -0.00031 -0.00000 -0.00012 -0.00020 -0.00036 0.00027 -0.00043 0.00002 -0.00018 -0.00044 0.00043 -0.00013 -0.00060 -0.00028 0.00002 -0.00015 -0.00010 0.00013 -0.00035 0.00006 0.00020 -0.00027 0.00009 0.00022 -0.00025 -0.00070 -0.00062 0.00013 -0.00010 0.00001 0.00012 -0.00011 -0.00000 0.00031 0.00022 0.00045 0.00027 -0.00011 0.00054 -0.00072 -0.00056 -0.00011 -0.00025 0.00005 -0.00009 0.00019 0.00006 0.00041 0.00040 0.00044 0.00009 0.00008 0.00011 -0.00022 -0.00044 -0.00061 -0.00084 -0.00012 -0.00035 -0.00035 -0.00058 -0.00006 -0.00029 -0.00070 -0.00047 -0.00016 0.00028 0.00017 0.00033 0.00022 0.00081 0.00070 0.00069 0.00119 -0.00071 -0.00061 -0.00063 -0.00012 0.00003 -0.00036 -0.00021 -0.00063 -0.00048 0.00021 0.00024 0.00027 0.00076 0.00099 0.00003 0.00031 -0.00000 0.00000 -0.00008 -0.00017 -0.00031 -0.00010 0.00001 0.00000 -0.00014 -0.00005 -0.00001 0.00002 -0.00001 -0.00018 -0.00014 -0.00001 -0.00000 -0.00013 -0.00001 -0.00016 -0.00000 -0.00002 -0.00001 -0.00018 -0.00001 -0.00001 -0.00009 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00011 0.00000 0.00008 0.00005 -0.00007 0.00007 -0.00005 0.00003 -0.00010 0.00006 0.00004 0.00003 0.00008 -0.00000 -0.00006 0.00000 0.00005 -0.00010 0.00009 -0.00004 -0.00006 0.00003 0.00005 -0.00004 0.00007 -0.00007 0.00004 0.00003 -0.00005 -0.00011 0.00000 -0.00001 0.00007 -0.00004 0.00004 0.00001 0.00003 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00008 -0.00017 0.00023 -0.00009 0.00002 -0.00009 -0.00008 -0.00010 0.00010 -0.00025 0.00009 0.00015 0.00007 -0.00001 0.00016 0.00008 -0.00002 0.00009 0.00001 -0.00009 0.00002 0.00005 0.00018 -0.00005 -0.00007 -0.00003 -0.00010 -0.00012 -0.00008 -0.00001 -0.00004 -0.00011 0.00005 0.00003 -0.00006 0.00007 0.00007 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00007 0.00005 0.00013 0.00019 0.00017 0.00026 -0.00030 -0.00030 -0.00022 -0.00022 -0.00011 -0.00005 -0.00021 -0.00014 -0.00011 -0.00004 -0.00010 -0.00020 -0.00020 0.00011 0.00011 0.00009 0.00009 0.00013 0.00013 0.00006 0.00000 0.00001 0.00002 -0.00004 0.00009 0.00007 0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00013 -0.00005 0.00010 0.00013 -0.00003 -0.00004 -0.00002 -0.00000 -0.00034 0.00024 0.00002 0.00023 -0.00003 -0.00004 -0.00002 0.00014 -0.00001 -0.00003 -0.00002 0.00018 -0.00003 -0.00000 -0.00006 0.00027 -0.00002 0.00065 -0.00001 0.00009 -0.00000 0.00018 0.00003 -0.00001 0.00022 -0.00002 -0.00005 -0.00002 0.00000 0.00001 0.00017 0.00002 0.00031 0.00004 0.00021 0.00002 -0.00037 0.00015 0.00020 -0.00011 -0.00020 -0.00005 0.00002 0.00004 -0.00041 -0.00003 0.00023 0.00004 0.00021 0.00037 0.00012 -0.00004 0.00017 -0.00030 0.00040 -0.00003 -0.00012 -0.00026 0.00024 -0.00009 -0.00012 0.00010 0.00004 0.00003 0.00004 0.00014 0.00013 0.00005 0.00013 0.00013 -0.00030 0.00000 -0.00013 -0.00013 -0.00044 0.00010 -0.00020 -0.00007 -0.00016 -0.00053 0.00034 -0.00023 -0.00049 -0.00053 0.00011 0.00000 -0.00003 0.00011 -0.00019 0.00014 0.00018 -0.00018 0.00010 0.00014 -0.00023 -0.00065 -0.00044 0.00009 -0.00017 -0.00002 0.00002 -0.00023 -0.00009 0.00030 0.00018 0.00034 0.00032 -0.00008 0.00047 -0.00064 -0.00049 -0.00015 -0.00025 0.00003 -0.00006 0.00021 0.00011 0.00048 0.00045 0.00057 0.00028 0.00025 0.00037 -0.00052 -0.00074 -0.00083 -0.00105 -0.00024 -0.00040 -0.00056 -0.00072 -0.00017 -0.00033 -0.00080 -0.00067 -0.00036 0.00039 0.00028 0.00042 0.00031 0.00093 0.00082 0.00074 0.00119 -0.00071 -0.00060 -0.00066 -0.00003 0.00010 -0.00034 -0.00021 -0.00058 -0.00045 0.00019 0.00011 0.00022 0.00086 0.00112 -0.00000 0.00027 1.84300 1.84326 3.15137 3.53989 3.56232 3.57774 1.84293 1.88547 3.15196 3.14818 1.87851 1.88432 1.81738 3.54034 3.14771 1.81549 1.87954 3.15309 1.81761 3.55470 1.84219 3.58409 1.81766 3.54904 1.88491 1.81689 3.58055 1.84358 1.84247 1.84172 1.84392 1.85306 1.88342 1.85852 2.81790 2.77591 1.72458 2.19250 1.63815 1.86997 1.83147 2.14241 2.20790 1.85419 1.86568 1.72955 2.16820 1.77336 1.87024 1.71939 2.11567 1.84903 1.82977 1.85122 2.76555 1.92476 2.13653 1.56637 1.86478 1.89063 2.05963 1.73729 2.21574 1.61262 1.87775 1.68093 2.22512 1.93989 1.97311 1.82716 2.87658 1.86655 1.96067 1.82931 2.78741 2.93502 2.99784 3.02596 2.97739 3.02263 2.99744 3.03351 2.95122 3.01490 2.97581 3.29524 3.22238 3.07891 3.32297 3.37087 3.08743 -0.29537 -2.58576 1.58550 -2.22184 1.77096 -0.34097 -1.69796 0.30604 1.87892 -2.04764 0.26602 -0.06418 2.29245 -1.67708 -0.25196 -2.31232 1.50587 -0.84997 -2.91909 0.99615 -0.82160 1.13191 -0.16211 1.79849 2.12188 -2.20070 -1.81342 0.14719 -1.39271 1.01411 -3.02855 0.78281 -3.09356 -0.85304 1.08039 -0.93515 -2.82109 1.44655 1.71366 -0.19065 -2.28395 2.09492 -0.06574 -1.97005 -0.96448 0.78414 2.91858 0.45951 -1.57064 2.20574 0.17559 -2.06881 2.18423 -1.30838 0.64356 -0.58945 -2.69523 1.10021 -1.48370 0.47018 0.43766 2.39154 2.60166 -1.72764 -0.95484 0.78832 2.84609 -1.36093 0.77485 0.97800 -1.10667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001392 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.132501e-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 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9753 0.9754 1.6678 1.8731 1.8851 1.8931 0.9753 0.9978 1.668 1.6659 0.9941 0.9972 0.9617 1.8734 1.6657 0.9607 0.9946 1.6684 0.9618 1.8807 0.9749 1.8966 0.9619 1.878 0.9974 0.9615 1.8946 0.9756 0.975 0.9746 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 8 8 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 106.1719 107.9026 106.4844 161.4357 159.0455 98.7988 125.6198 93.8806 107.1328 104.9244 122.7575 126.5148 106.24 106.8944 99.0936 124.2521 101.6076 107.1435 98.5118 121.207 105.9205 104.8312 106.0692 158.4446 110.2975 122.3911 89.7482 106.8508 108.3401 117.9942 99.5447 126.9596 92.3905 107.585 96.3085 127.4877 111.1394 113.0434 104.6852 164.8085 106.9379 112.355 104.8118 159.7139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 2 5 6 8 12 20 24 27 2 5 6 8 12 20 24 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.1718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7886 173.369 170.6036 173.1877 171.7497 173.8377 169.0727 172.7545 170.5297 188.8338 184.6227 176.4085 190.394 193.13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 8 26 8 26 8 26 25 25 25 7 7 19 -16.9319 -148.1634 90.8529 -127.3077 101.4608 -19.523 -97.249 17.5602 107.6493 -117.3115 15.243 -3.6783 131.3609 -96.0846 -14.4534 -132.4969 86.2605 -48.718 -167.2471 57.0481 -47.0371 64.8815 -9.2798 103.0602 121.5729 -126.0871 -103.9133 8.4268 -79.8238 58.0785 -173.5559 44.8354 -177.2623 -48.8967 61.9319 -53.5378 -161.5888 82.9414 98.1992 -10.9005 -130.8286 120.0717 -3.7571 -112.8568 -55.2146 44.9659 167.2431 26.3056 -90.0073 126.3559 10.043 -118.5874 125.0996 -75.0075 36.8049 -33.7326 -154.3913 63.0752 -85.0079 26.9335 25.0957 137.0371 149.0976 -98.961 -54.7194 45.1607 163.0563 -78.0245 44.3312 56.0352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261473732 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:.3525,-1.3447,-1.9307;.1003,-.4179,-2.0893;-.2853,-1.6755,-1.2748;.8777,-.9123,2.2106;-.3382,-2.0378,.9695;-1.0907,1.624,-1.5881;.4027,.9226,2.2645;.8944,1.2481,1.4586;-2.477,1.902,-.8377;-3.2747,1.6042,-1.2774;.6429,1.5048,2.987;-2.4238,1.3811,.0113;-1.1394,-2.0536,.3732;-1.5712,-2.8968,.5217;1.018,-1.8023,1.8427;1.7036,-1.6783,1.164;-.1934,1.4176,-1.9771;-.0852,1.99,-2.7387;2.4956,-1.0778,-.4497;1.7389,-1.2351,-1.0812;3.2817,-1.4498,-.8523;-2.2036,.406,1.2963;-1.3968,.6879,1.7613;-1.9913,-.4886,.9786;1.7096,1.5844,.0945;2.1953,.7653,-.1011;1.0696,1.6632,-.6357; 0.000000 0.973514 0.000000 0.972840 1.547086 0.000000 4.196779 4.397420 3.752653 0.000000 3.060833 3.488886 2.273957 2.070071 0.000000 3.318722 2.416461 3.410821 4.973648 4.529514 0.000000 4.768997 4.565530 4.444086 1.896116 3.315079 4.191063 0.000000 4.301655 3.999238 4.172601 2.287648 3.543426 3.655697 0.998626 0.000000 4.443180 3.686546 4.218154 5.335339 4.833455 1.600634 4.344640 4.131177 0.000000 4.720151 4.017303 4.437686 5.978377 5.189979 2.206092 5.151076 4.999394 0.958337 0.000000 5.691103 5.455304 5.398046 2.549638 4.193225 4.893990 0.958500 1.570098 4.951764 5.791630 0.000000 4.348553 3.744350 3.945929 4.582215 4.117919 2.096230 3.643753 3.622572 0.997443 1.560275 4.274955 0.000000 2.834859 3.205645 1.894306 2.957543 0.998888 4.168255 3.848781 4.026941 4.347692 4.545752 4.761457 3.684906 0.000000 3.481935 3.969351 2.524387 3.575908 1.568007 5.011985 4.639091 4.912971 5.069202 5.137879 5.509465 4.391849 0.958841 0.000000 3.858865 4.268362 3.381306 0.973134 1.630093 5.287366 2.825081 3.076965 5.755065 6.306055 3.519516 5.033322 2.622408 3.105939 0.000000 3.393247 3.839664 3.146972 1.537567 2.082331 5.127120 3.109289 3.050486 5.856823 6.443513 3.818448 5.265417 2.974747 3.552701 0.972650 0.000000 2.816156 1.862265 3.173153 4.910453 4.543501 0.999540 4.311873 3.607822 2.597587 3.165246 5.034877 2.988284 4.297502 5.172663 5.140631 4.801035 0.000000 3.458989 2.500820 3.952038 5.817702 5.480673 1.571313 5.139069 4.373489 3.056528 3.529532 5.792212 3.660961 5.210208 6.059624 6.048733 5.646846 0.958820 0.000000 2.618695 2.976788 2.961639 3.118031 3.311519 4.632221 3.968459 3.408167 5.810013 6.416768 4.681202 5.519048 3.852636 4.559729 2.821915 1.895222 3.973794 4.616398 0.000000 1.629651 2.090223 2.080544 3.417831 3.027208 4.054400 4.199373 3.651069 5.260612 5.765098 5.025823 5.036519 3.327149 4.035730 3.064390 2.288804 3.401965 4.059000 0.998077 0.000000 3.123121 3.565959 3.598946 3.930583 4.094892 5.395144 4.861216 4.280034 6.663090 7.245269 5.516693 6.427520 4.627353 5.247068 3.537164 2.570616 4.643667 5.169728 0.958334 1.574367 0.000000 4.473484 4.177137 3.823955 3.473897 3.091681 3.322890 2.827954 3.214509 2.620429 3.034271 3.488365 1.628079 2.834476 3.450818 3.943794 4.430328 3.972312 4.824719 5.228047 4.887597 6.176449 0.000000 4.563219 4.276830 4.004884 2.817005 3.029370 3.491216 1.883184 2.377983 3.065280 3.687861 2.515911 2.144340 3.083724 3.797010 3.469669 3.945616 3.994578 4.864797 4.812170 4.648688 5.769653 0.973032 0.000000 3.832851 3.713727 3.065458 3.150896 2.265569 3.444188 3.062092 3.402056 3.041384 3.334178 3.866081 2.149162 1.881905 2.486877 3.395316 3.886140 3.950017 4.857526 4.745494 4.326028 5.663974 0.972760 1.533103 0.000000 3.810886 3.371649 4.059688 3.376877 4.251961 3.267177 2.618216 1.624338 4.300872 5.169740 3.083994 4.139295 4.629227 5.570178 3.873452 3.433441 2.817992 3.378299 2.828601 3.054897 3.545997 4.259828 3.637526 4.333117 0.000000 3.346005 3.121235 3.672643 3.145539 3.927115 3.707619 2.972261 2.087643 4.864660 5.657626 3.534608 4.661382 4.392249 5.290117 3.428808 2.795220 3.106625 3.695594 1.899669 2.273878 2.579024 4.629487 4.046931 4.501779 0.972106 0.000000 3.352457 2.717275 3.659363 3.843364 4.272709 2.361263 3.066724 2.142239 3.560369 4.391885 3.651234 3.564059 4.439900 5.395094 4.260809 3.847890 1.858775 2.421354 3.095331 3.007730 3.825043 4.003397 3.574934 4.075029 0.974175 1.535964 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:.5987,1.6015,-1.7242;-.1886,1.8292,-1.1988;.4675,.6763,-1.995;1.7269,-1.6724,.647;1.1801,-1.3774,-1.3277;-2.205,1.3099,.0275;.2745,-1.5304,1.8576;.2616,-.5408,1.9908;-3.2505,.1033,-.0868;-3.7848,.067,-.8815;.28,-1.9254,2.731;-2.6944,-.7247,-.095;.4363,-1.2176,-1.975;.6492,-1.7217,-2.7623;2.2812,-1.484,-.1304;2.5678,-.5629,-.0059;-1.4893,2.0011,.1228;-1.9324,2.8359,.2845;2.4261,1.3221,.1306;1.7928,1.5014,-.6197;3.1533,1.9397,.0404;-1.6338,-1.9566,-.1854;-1.077,-1.9419,.6124;-1.0099,-1.7811,-.9107;.3561,1.0799,2.0431;1.1722,1.287,1.5573;-.3536,1.4482,1.4865; 0.8152018 0.6621921 0.5956544 -19.13928 -19.13749 -19.13666 -19.13463 -19.12781 -19.12118 -19.12059 -19.12011 -19.11604 -1.04033 -1.03383 -1.02873 -1.02802 -1.01833 -1.01098 -1.00769 -1.00128 -0.99861 -0.55906 -0.55589 -0.55362 -0.55134 -0.54080 -0.53593 -0.53230 -0.53118 -0.52787 -0.45539 -0.44311 -0.42638 -0.42040 -0.40918 -0.39369 -0.39097 -0.38582 -0.36251 -0.33950 -0.33652 -0.33564 -0.33340 -0.32799 -0.32308 -0.31973 -0.31890 -0.31324 -0.00729 0.02310 0.02996 0.03289 0.05019 0.08560 0.08829 0.09372 0.09762 0.10293 0.10880 0.12652 0.13233 0.13718 0.14647 0.14978 0.15298 0.16367 0.17041 0.17651 0.18309 0.19721 0.20171 0.20332 0.20982 0.21965 0.22391 0.23065 0.23674 0.24254 0.24466 0.24570 0.25432 0.26307 0.26669 0.26830 0.27297 0.27732 0.28229 0.29168 0.29686 0.30149 0.30693 0.31230 0.31863 0.33192 0.34139 0.40133 0.44150 0.44374 0.44853 0.45320 0.47412 0.47842 0.49344 0.52028 0.52764 0.53976 0.55084 0.55920 0.56437 0.56712 0.57360 0.58302 0.59301 0.60784 0.62456 0.62921 0.64565 0.65498 0.66442 0.67564 0.91670 0.92597 0.93855 0.94873 0.96321 0.97049 0.97363 0.98876 0.99559 1.00537 1.02204 1.02813 1.04269 1.04806 1.05392 1.06153 1.06826 1.06834 1.07560 1.08635 1.09510 1.09876 1.11111 1.11361 1.12575 1.13505 1.16818 1.19827 1.21062 1.25079 1.25696 1.27396 1.28748 1.29520 1.30279 1.31385 1.32396 1.34398 1.35010 1.36850 1.38292 1.39787 1.40928 1.42501 1.43144 1.44244 1.46039 1.48948 1.50122 1.50761 1.51426 1.53389 1.55382 1.55748 1.56313 1.59240 1.60229 1.61461 1.64058 1.65664 1.66327 1.70353 1.71534 1.72903 1.74416 1.76460 1.76529 1.79796 1.81114 1.81476 1.83445 1.85924 2.01367 2.02674 2.03073 2.03887 2.04699 2.18878 2.22170 2.23599 2.24680 2.27642 2.28445 2.29330 2.29693 2.32942 2.40378 2.42085 2.44015 2.46708 2.51032 2.52722 2.53923 2.54563 2.55696 2.64249 2.66461 2.67927 2.67967 2.70962 2.71383 2.75418 2.76308 2.80134 2.80513 2.82752 2.84874 2.90319 3.05168 3.06218 3.06982 3.08348 3.10544 3.11287 3.12133 3.12703 3.13132 3.13791 3.14386 3.14848 3.15019 3.17341 3.18568 3.19459 3.20492 3.21511 3.29815 3.30239 3.31059 3.31587 3.32346 3.33610 3.35708 3.37129 3.37962 3.64791 3.65680 3.66152 3.67679 3.71566 3.75644 3.76548 3.77035 3.78004 3.89317 3.90213 3.90786 3.91375 3.92245 3.93378 3.94080 3.95629 3.95878 4.97929 5.00492 5.00791 5.01207 5.01487 5.02028 5.02917 5.04879 5.05698 5.36432 5.39102 5.40832 5.41922 5.43337 5.44933 5.48804 5.49375 5.50547 5.66984 5.67170 5.68170 5.68513 5.69339 5.70235 5.70350 5.72704 5.74712 49.87342 49.90290 49.91320 49.92085 49.92918 49.93070 49.94446 49.94771 49.96829 1-A. -0.0950 1.3890 -0.8611 1.6370 -57.6109 -58.0357 -56.9396 -1.6143 4.3473 0.5133 -0.0822 -0.5070 0.5891 -1.6143 4.3473 0.5133 0.2021 31.9881 -7.0027 -1.8889 45.8769 -20.0227 -2.1015 -45.4476 10.5469 1.9588 -1084.5736 -800.9428 -594.4320 67.5393 91.8678 -48.4152 12.1872 -2.1799 -4.9831 -310.9708 -285.9858 -226.2669 -0.0490 -7.5364 -24.5828 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; 0.000000 0.975281 0.000000 0.975414 1.559654 0.000000 4.152084 4.387138 3.741508 0.000000 3.046359 3.531704 2.267962 2.150725 0.000000 3.327281 2.405933 3.478884 5.110975 4.758768 0.000000 4.747774 4.578497 4.451047 1.893140 3.434462 4.359886 0.000000 4.284041 4.015898 4.184996 2.270643 3.660740 3.799956 0.997155 0.000000 4.433387 3.667410 4.237154 5.388376 4.990716 1.665868 4.404411 4.171480 0.000000 4.952346 4.222360 4.695011 6.142380 5.513711 2.367001 5.243223 5.085904 0.960715 0.000000 5.677513 5.470856 5.410167 2.574806 4.318040 5.043647 0.961723 1.576147 4.984281 5.819456 0.000000 4.259545 3.652634 3.882552 4.625791 4.231589 2.165919 3.715510 3.665855 0.994645 1.570886 4.333093 0.000000 2.826859 3.253446 1.885090 3.022809 0.997770 4.411509 3.965544 4.143679 4.529631 4.916330 4.878377 3.810111 0.000000 3.506001 4.033273 2.553380 3.668898 1.576856 5.255401 4.763486 5.034553 5.260669 5.526831 5.634937 4.526717 0.961848 0.000000 3.807560 4.250865 3.364870 0.975255 1.667959 5.408423 2.825505 3.062621 5.806467 6.504861 3.547007 5.063335 2.651636 3.177019 0.000000 3.377865 3.856375 3.175795 1.545373 2.152340 5.248885 3.124290 3.052756 5.920654 6.669528 3.856299 5.303245 3.036976 3.647256 0.974850 0.000000 2.829950 1.873101 3.240010 5.015524 4.734500 0.994070 4.456210 3.741388 2.649151 3.344859 5.168725 3.023244 4.497841 5.372492 5.227306 4.894174 0.000000 3.472791 2.522695 4.012837 5.923859 5.661110 1.570895 5.304695 4.530406 3.154494 3.727419 5.954009 3.735035 5.400413 6.248056 6.128102 5.727563 0.961866 0.000000 2.649077 3.053442 3.032921 3.156754 3.392492 4.765208 4.060374 3.504167 5.915748 6.696849 4.793093 5.588112 3.935249 4.651707 2.826030 1.896570 4.092362 4.715497 0.000000 1.667813 2.175499 2.157838 3.438334 3.090634 4.178219 4.274292 3.728923 5.362926 6.066603 5.114483 5.087562 3.399589 4.119106 3.053296 2.284559 3.514367 4.149911 0.997435 0.000000 3.186100 3.663140 3.689241 3.979669 4.168106 5.517007 4.958258 4.382614 6.769746 7.534890 5.637714 6.495523 4.701748 5.330631 3.556416 2.591161 4.753860 5.256741 0.961459 1.580741 0.000000 4.286647 4.013619 3.651128 3.426833 3.084662 3.404813 2.826458 3.174966 2.657438 3.128383 3.499523 1.668400 2.836485 3.484555 3.877165 4.367723 3.992830 4.877802 5.193875 4.830847 6.143370 0.000000 4.411581 4.159742 3.871586 2.752009 3.037391 3.617940 1.873374 2.337960 3.123200 3.777410 2.526687 2.215703 3.104033 3.837897 3.390402 3.876955 4.063594 4.966120 4.796506 4.613615 5.757176 0.975590 0.000000 3.685122 3.603754 2.918452 3.136191 2.255693 3.594839 3.106954 3.420228 3.148901 3.561290 3.916630 2.237793 1.880718 2.517304 3.351834 3.855544 4.036152 4.959908 4.742637 4.302188 5.659957 0.975020 1.544256 0.000000 3.697731 3.294573 3.986549 3.333051 4.292735 3.293569 2.652574 1.665711 4.287124 5.229277 3.155019 4.117428 4.666952 5.613197 3.803207 3.362315 2.841150 3.439243 2.829037 3.023505 3.564840 4.165014 3.574782 4.279588 0.000000 3.259670 3.080950 3.631607 3.128282 3.978102 3.762688 3.034067 2.161102 4.886463 5.789310 3.629644 4.665653 4.439070 5.343287 3.377145 2.736121 3.154884 3.757541 1.894630 2.236024 2.594466 4.549156 3.996683 4.458320 0.974606 0.000000 3.258681 2.646581 3.615557 3.849827 4.361332 2.385333 3.147526 2.227795 3.569667 4.484877 3.747241 3.564058 4.528036 5.485586 4.238753 3.826711 1.877980 2.479465 3.126324 3.011760 3.861346 3.946982 3.561093 4.066779 0.975760 1.545377 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:.4813,1.5016,-1.7312;-.3417,1.7082,-1.2504;.4143,.5647,-1.9944;1.8203,-1.533,.7663;1.3529,-1.3894,-1.3281;-2.3746,1.2733,-.0393;.3469,-1.4885,1.9542;.258,-.4999,2.0499;-3.3063,-.107,-.0814;-4.0154,-.2994,-.7004;.3306,-1.8615,2.8405;-2.6704,-.8706,-.1239;.6178,-1.3093,-1.998;.8783,-1.8241,-2.7676;2.3717,-1.3195,-.0093;2.6052,-.3796,.1018;-1.6809,1.9819,.0303;-2.1457,2.8194,.1189;2.3826,1.5038,.1134;1.746,1.5998,-.6485;3.0692,2.1678,.0036;-1.442,-1.9985,-.1738;-.8953,-1.9591,.6333;-.8148,-1.8477,-.9049;.2527,1.1624,1.9438;1.0671,1.4195,1.4743;-.4737,1.4962,1.3844; 0.8097140 0.6497994 0.5842760 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= 3.01D-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 -3.73574852e-02 5.46483815e-01 -3.38783357e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001503057 -0.000726091 -0.000514389 -0.001544868 0.002577685 -0.000841670 -0.002871112 -0.000924429 0.001508081 0.000126634 0.002517891 0.001609201 0.000597014 -0.001406445 0.001146036 -0.000461299 0.000820034 -0.000930220 -0.002615153 -0.003143332 -0.000157763 0.000993876 0.001435721 0.000064139 0.000889747 0.001517560 0.000288807 -0.003528581 -0.000084767 -0.001319104 0.000732942 0.002042351 0.002789303 -0.001181146 -0.000401753 0.000521713 -0.000593147 0.002638314 -0.002277085 -0.001882761 -0.002969754 0.000310832 -0.001116747 -0.001128020 0.000234898 0.002780388 0.000544188 -0.001264292 0.002725554 -0.002211893 0.001486159 0.000321632 0.001962293 -0.002721380 -0.000349128 0.001673330 0.003486950 0.000042439 -0.001018350 -0.001832080 0.002959071 -0.001243106 -0.001169301 -0.001298725 0.001363281 0.000269593 0.002482528 0.000261218 0.002165520 0.000597039 -0.003072066 -0.000582434 -0.000014397 0.000952388 0.001341875 0.001952680 -0.002346915 -0.000937370 -0.001247538 0.000370670 -0.002676018 0.003528581 0.001687370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292025731622 -688.292026329603 -0.000000597981 -688.292026318771 0.000000010833 -688.292026343602 -0.000000024831 -688.292026343828 -0.000000000227 -688.292026343873 -0.000000000045 -688.292026343871 0.000000000003 -688.292026344 7 6.860731801257e+02 -2.852985364814e+03 8.662920427088e+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) PT6772.600S Thu Sep 29 20:55:55 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 -0.639210 0.351050 0.347841 0.340550 0.406608 0.449578 -0.787053 0.423632 -0.705169 0.268667 0.297394 0.429296 -0.755659 0.293193 -0.623636 0.350413 -0.781321 0.294398 -0.780713 0.410740 0.305800 -0.646845 0.351038 0.337456 -0.625642 0.335833 0.351763 -0.00000 -19.14146 -19.13739 -19.13729 -19.13564 -19.12502 -19.11788 -19.11745 -19.11741 -19.11172 -1.03662 -1.03113 -1.02595 -1.02568 -1.01412 -1.00599 -1.00375 -0.99805 -0.99445 -0.55971 -0.55547 -0.55327 -0.55140 -0.53759 -0.53269 -0.52872 -0.52770 -0.52360 -0.45187 -0.43850 -0.42236 -0.41721 -0.40536 -0.38996 -0.38770 -0.38131 -0.35969 -0.33982 -0.33513 -0.33429 -0.33255 -0.32426 -0.32096 -0.31590 -0.31530 -0.31000 -0.00568 0.02313 0.03015 0.03286 0.04972 0.08533 0.08935 0.09422 0.09698 0.10470 0.10837 0.12714 0.13545 0.13882 0.14988 0.15141 0.15477 0.16117 0.17224 0.17426 0.18202 0.19718 0.20119 0.20630 0.21101 0.22149 0.22370 0.23128 0.23940 0.24053 0.24533 0.24714 0.25340 0.26399 0.26638 0.26890 0.27476 0.27599 0.28188 0.28973 0.29196 0.29455 0.30105 0.30502 0.30927 0.32237 0.33789 0.40060 0.43917 0.44020 0.44594 0.45138 0.47128 0.47585 0.49867 0.52294 0.52888 0.54301 0.54937 0.56007 0.56866 0.57099 0.57892 0.59273 0.59898 0.60833 0.61867 0.62715 0.64066 0.65347 0.66403 0.67096 0.91978 0.93335 0.94600 0.95451 0.96879 0.97414 0.97901 0.99030 0.99329 1.00796 1.02028 1.02815 1.03803 1.03983 1.05542 1.05677 1.05848 1.06540 1.07201 1.07979 1.08817 1.09629 1.10277 1.10984 1.12218 1.13182 1.16693 1.20605 1.22525 1.25855 1.26662 1.27865 1.29353 1.30450 1.30907 1.31530 1.32839 1.33501 1.35348 1.37194 1.38850 1.40402 1.40759 1.41569 1.42191 1.43424 1.45577 1.48153 1.48947 1.50528 1.51715 1.52738 1.54967 1.56299 1.56650 1.58534 1.59341 1.61819 1.63437 1.64383 1.66054 1.70823 1.72719 1.73589 1.74993 1.76536 1.76939 1.80200 1.80824 1.82051 1.83870 1.85514 2.02257 2.02582 2.02705 2.03067 2.03978 2.17321 2.20960 2.21733 2.24308 2.28672 2.30477 2.30932 2.31064 2.32561 2.36937 2.38423 2.40520 2.43016 2.47462 2.50000 2.51785 2.52768 2.53146 2.62034 2.64307 2.65505 2.66523 2.69962 2.70447 2.73387 2.74690 2.76839 2.80346 2.81857 2.84555 2.87830 3.05171 3.06564 3.07261 3.08165 3.10662 3.11460 3.12117 3.12922 3.13050 3.14077 3.14621 3.15298 3.15467 3.17802 3.18761 3.19577 3.20160 3.21709 3.29919 3.30387 3.30631 3.31272 3.31815 3.33481 3.34959 3.36066 3.37701 3.66004 3.66978 3.68723 3.68912 3.70505 3.75039 3.75530 3.76012 3.77394 3.89220 3.90022 3.90208 3.91280 3.91640 3.92766 3.93595 3.94501 3.95015 4.96703 5.00342 5.00534 5.00879 5.01422 5.02201 5.02434 5.03809 5.06777 5.37119 5.37365 5.39472 5.41083 5.42897 5.43532 5.47602 5.48161 5.49547 5.64728 5.65185 5.66444 5.66813 5.67708 5.68395 5.69928 5.72858 5.75522 49.86840 49.90202 49.91137 49.91810 49.91928 49.92693 49.94360 49.94901 49.96158 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 -0.657853 0.356463 0.356073 0.340802 0.400173 0.423451 -0.773455 0.415476 -0.705739 0.276032 0.303047 0.421780 -0.752662 0.298875 -0.632073 0.348190 -0.753308 0.296991 -0.761574 0.397985 0.310013 -0.666430 0.356351 0.349516 -0.636611 0.333600 0.354887 -0.00000 -1.79629272e-01 5.23433998e-01 -3.12062966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4566 1.3304 -0.7932 1.6148 -54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856 1.5166 -0.5943 -0.9224 -0.8518 3.3398 0.6856 -25.2508 34.6809 -0.5329 0.7157 42.4842 -22.0520 4.2162 -46.8330 4.8188 1.8076 -1035.6447 -797.5374 -581.4712 85.5391 85.3403 -47.7056 8.3132 -7.3722 -5.7470 -289.2951 -297.0026 -225.2793 10.7441 -10.9690 -24.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2920263 2.264E-9 1.234E-5 1.7611797,-1.9843265,0.2231468,0.2078907,1.671891,-1.1882256 C01 [X(H18O9)] -0.0062837 -0.0155633 -0.6350995 0.000003792 0.000016828 0.000002395 -0.000011421 -0.000008140 0.000005997 0.000017470 -0.000009955 0.000018320 -0.000009495 -0.000008966 -0.000011352 -0.000002084 0.000006454 -0.000004855 0.000010843 -0.000008248 0.000001175 0.000019828 0.000031532 0.000009553 -0.000008043 -0.000002417 -0.000008379 -0.000014045 -0.000015181 0.000017174 0.000010749 0.000001705 -0.000004246 -0.000007474 -0.000009595 -0.000006238 0.000001335 0.000013061 -0.000012657 0.000001645 -0.000014178 0.000026292 0.000004916 0.000007997 -0.000026856 0.000004375 0.000024548 0.000007359 -0.000021877 -0.000018704 -0.000011682 0.000006355 0.000002581 -0.000023942 -0.000007374 0.000006265 0.000013402 0.000016517 0.000003227 -0.000018116 -0.000014235 -0.000005490 0.000004203 -0.000006864 0.000000818 0.000011184 0.000009743 0.000009581 -0.000011478 0.000004123 -0.000030720 -0.000000342 -0.000005152 0.000015059 0.000014182 0.000005565 -0.000011765 0.000005055 0.000002442 0.000009867 -0.000000345 -0.000011634 -0.000006164 0.000004195 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF104 gas 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; Optimization 9Agua-solo CONF104 gas 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/gas/CONF104/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 8 9 9 12 13 13 15 16 17 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 25 10 12 22 14 24 16 19 18 27 20 21 26 23 24 26 27 0.9753 0.9754 1.6678 1.8731 1.8851 1.8931 0.9753 0.9978 1.668 1.6659 0.9941 0.9972 0.9617 1.8734 1.6657 0.9607 0.9946 1.6684 0.9618 1.8807 0.9749 1.8966 0.9619 1.878 0.9974 0.9615 1.8946 0.9756 0.975 0.9746 0.9758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 3 1 7 4 4 4 8 8 11 6 6 10 3 3 3 5 5 14 4 4 5 15 2 2 2 6 6 18 16 16 16 20 20 21 12 12 23 7 8 8 26 19 1 1 1 3 4 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 26 3 20 20 13 15 8 11 23 11 23 23 10 12 12 5 14 24 14 24 24 5 16 16 19 6 18 27 18 27 27 20 21 26 21 26 26 23 24 24 22 26 27 27 25 106.1719 107.9026 106.4844 161.4357 159.0455 98.7988 125.6198 93.8806 107.1328 104.9244 122.7575 126.5148 106.24 106.8944 99.0936 124.2521 101.6076 107.1435 98.5118 121.207 105.9205 104.8312 106.0692 158.4446 110.2975 122.3911 89.7482 106.8508 108.3401 117.9942 99.5447 126.9596 92.3905 107.585 96.3085 127.4877 111.1394 113.0434 104.6852 164.8085 106.9379 112.355 104.8118 159.7139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 9 7 9 1 13 17 1 13 9 7 9 1 13 17 2 5 6 8 12 20 24 27 2 5 6 8 12 20 24 27 17 15 17 25 22 19 22 25 17 15 17 25 22 19 22 25 4 1 3 3 1 5 6 5 4 1 3 3 1 5 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.1718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7886 173.369 170.6036 173.1877 171.7497 173.8377 169.0727 172.7545 170.5297 188.8338 184.6227 176.4085 190.394 193.13 176.9077 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 20 20 20 2 20 2 2 2 3 3 3 1 1 1 15 15 15 7 7 4 4 11 11 23 23 10 10 10 12 12 12 6 6 10 10 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 2 2 6 6 18 18 16 20 21 12 24 8 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 17 17 17 17 17 17 19 19 19 22 22 25 25 17 17 17 17 17 17 3 3 19 19 19 19 19 19 13 13 13 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 26 26 26 23 23 26 26 6 18 27 6 18 27 13 13 16 21 26 16 21 26 5 14 24 8 11 23 5 16 26 27 26 27 26 27 2 18 27 2 18 27 23 24 23 24 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 26 8 26 8 26 8 26 25 25 25 7 7 19 19 -16.9319 -148.1634 90.8529 -127.3077 101.4608 -19.523 -97.249 17.5602 107.6493 -117.3115 15.243 -3.6783 131.3609 -96.0846 -14.4534 -132.4969 86.2605 -48.718 -167.2471 57.0481 -47.0371 64.8815 -9.2798 103.0602 121.5729 -126.0871 -103.9133 8.4268 -79.8238 58.0785 -173.5559 44.8354 -177.2623 -48.8967 61.9319 -53.5378 -161.5888 82.9414 98.1992 -10.9005 -130.8286 120.0717 -3.7571 -112.8568 -55.2146 44.9659 167.2431 26.3056 -90.0073 126.3559 10.043 -118.5874 125.0996 -75.0075 36.8049 -33.7326 -154.3913 63.0752 -85.0079 26.9335 25.0957 137.0371 149.0976 -98.961 -54.7194 45.1607 163.0563 -78.0245 44.3312 56.0352 -63.423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00039 0.00047 0.00062 0.00069 0.00111 0.00175 0.00227 0.00270 0.00301 0.00308 0.00335 0.00429 0.00484 0.00505 0.00563 0.00593 0.00673 0.00702 0.00758 0.00821 0.00884 0.00928 0.00957 0.01004 0.01026 0.01129 0.01200 0.01260 0.01286 0.01334 0.01375 0.01429 0.01472 0.01517 0.01588 0.01646 0.01802 0.01854 0.01915 0.02088 0.02276 0.02281 0.02518 0.02578 0.02641 0.02787 0.02846 0.03030 0.03933 0.04147 0.04771 0.04893 0.05476 0.05740 0.05838 0.06362 0.32932 0.35079 0.37163 0.39976 0.40582 0.41726 0.43840 0.44746 0.45766 0.46410 0.47414 0.48020 0.48733 0.54039 0.54055 0.54112 0.54189 0.54426 Angle between quadratic step and forces= 66.66 degrees. 1 2 3 0.00095848 0.00000235 0.00000000 0.00000335 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.84301 1.84327 3.15171 3.53965 3.56230 3.57752 1.84297 1.88551 3.15198 3.14803 1.87852 1.88435 1.81739 3.54016 3.14774 1.81549 1.87961 3.15282 1.81763 3.55404 1.84220 3.58400 1.81766 3.54887 1.88488 1.81689 3.58033 1.84360 1.84252 1.84174 1.84392 1.85305 1.88325 1.85850 2.81758 2.77587 1.72437 2.19248 1.63853 1.86982 1.83128 2.14252 2.20810 1.85424 1.86566 1.72951 2.16861 1.77339 1.87001 1.71936 2.11546 1.84866 1.82965 1.85126 2.76538 1.92505 2.13613 1.56640 1.86490 1.89089 2.05939 1.73738 2.21586 1.61252 1.87771 1.68090 2.22508 1.93975 1.97298 1.82710 2.87645 1.86642 1.96096 1.82931 2.78753 2.93515 2.99828 3.02586 2.97759 3.02270 2.99760 3.03404 2.95088 3.01513 2.97630 3.29577 3.22227 3.07891 3.32300 3.37075 3.08762 -0.29552 -2.58594 1.58568 -2.22194 1.77082 -0.34074 -1.69731 0.30648 1.87883 -2.04747 0.26604 -0.06420 2.29268 -1.67699 -0.25226 -2.31251 1.50553 -0.85029 -2.91901 0.99568 -0.82095 1.13240 -0.16196 1.79874 2.12185 -2.20063 -1.81363 0.14708 -1.39319 1.01366 -3.02912 0.78253 -3.09381 -0.85341 1.08092 -0.93441 -2.82026 1.44760 1.71390 -0.19025 -2.28339 2.09565 -0.06557 -1.96972 -0.96368 0.78480 2.91894 0.45912 -1.57092 2.20533 0.17528 -2.06974 2.18340 -1.30913 0.64237 -0.58875 -2.69464 1.10087 -1.48367 0.47008 0.43800 2.39175 2.60224 -1.72719 -0.95503 0.78820 2.84587 -1.36178 0.77373 0.97800 -1.10694 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00067 0.00032 -0.00152 -0.00035 -0.00001 0.00000 -0.00038 -0.00001 -0.00001 0.00003 -0.00004 -0.00078 -0.00052 -0.00001 -0.00006 0.00007 -0.00004 0.00088 0.00000 -0.00010 -0.00002 -0.00048 0.00005 -0.00003 0.00032 0.00001 -0.00009 -0.00003 0.00003 0.00012 0.00060 -0.00026 0.00173 0.00064 0.00018 0.00073 -0.00162 0.00023 0.00040 0.00010 -0.00078 0.00007 0.00003 -0.00043 -0.00224 0.00019 0.00034 -0.00054 0.00245 0.00057 0.00001 -0.00018 0.00083 -0.00079 0.00191 -0.00048 -0.00009 -0.00020 -0.00058 -0.00085 -0.00058 0.00039 0.00013 -0.00020 0.00080 0.00048 0.00000 0.00009 0.00129 0.00027 -0.00031 0.00008 -0.00078 -0.00041 -0.00094 0.00033 -0.00016 -0.00019 -0.00034 -0.00136 0.00100 -0.00044 -0.00031 -0.00065 0.00002 0.00026 -0.00008 0.00104 0.00022 -0.00003 -0.00115 -0.00053 0.00013 -0.00099 -0.00037 -0.00165 -0.00103 0.00039 -0.00101 0.00001 0.00016 -0.00125 -0.00022 0.00128 0.00241 0.00065 0.00060 -0.00028 0.00073 -0.00087 -0.00084 -0.00126 -0.00119 -0.00022 -0.00016 0.00037 0.00044 0.00094 0.00254 0.00157 0.00046 0.00206 0.00109 -0.00166 -0.00206 -0.00273 -0.00314 -0.00105 -0.00107 -0.00401 -0.00403 -0.00110 -0.00112 -0.00506 -0.00529 -0.00452 0.00160 0.00150 0.00099 0.00089 0.00215 0.00204 0.00278 0.00335 -0.00241 -0.00139 -0.00259 -0.00004 0.00050 -0.00095 -0.00040 -0.00197 -0.00143 0.00087 0.00005 0.00047 0.00548 0.00580 0.00030 0.00049 -0.00004 0.00007 -0.00067 0.00032 -0.00152 -0.00036 -0.00002 0.00000 -0.00038 -0.00001 -0.00001 0.00003 -0.00004 -0.00078 -0.00052 -0.00001 -0.00006 0.00007 -0.00004 0.00088 0.00000 -0.00010 -0.00002 -0.00048 0.00005 -0.00003 0.00032 0.00001 -0.00009 -0.00003 0.00003 0.00013 0.00060 -0.00026 0.00173 0.00064 0.00017 0.00073 -0.00162 0.00023 0.00040 0.00010 -0.00078 0.00007 0.00003 -0.00043 -0.00224 0.00019 0.00034 -0.00054 0.00245 0.00057 0.00001 -0.00018 0.00083 -0.00079 0.00191 -0.00048 -0.00009 -0.00020 -0.00058 -0.00085 -0.00058 0.00039 0.00013 -0.00020 0.00080 0.00047 0.00000 0.00009 0.00129 0.00027 -0.00031 0.00008 -0.00078 -0.00041 -0.00094 0.00034 -0.00016 -0.00019 -0.00034 -0.00136 0.00100 -0.00044 -0.00031 -0.00065 0.00002 0.00025 -0.00008 0.00104 0.00022 -0.00003 -0.00115 -0.00053 0.00013 -0.00099 -0.00037 -0.00165 -0.00103 0.00039 -0.00101 0.00001 0.00015 -0.00125 -0.00022 0.00128 0.00241 0.00065 0.00060 -0.00028 0.00073 -0.00087 -0.00084 -0.00126 -0.00119 -0.00022 -0.00016 0.00037 0.00044 0.00094 0.00254 0.00157 0.00046 0.00206 0.00109 -0.00166 -0.00206 -0.00273 -0.00314 -0.00105 -0.00107 -0.00401 -0.00403 -0.00110 -0.00112 -0.00506 -0.00529 -0.00453 0.00160 0.00150 0.00099 0.00089 0.00215 0.00204 0.00278 0.00335 -0.00241 -0.00139 -0.00260 -0.00004 0.00050 -0.00095 -0.00040 -0.00197 -0.00143 0.00087 0.00005 0.00047 0.00548 0.00581 0.00030 0.00049 1.84297 1.84333 3.15104 3.53996 3.56079 3.57716 1.84295 1.88552 3.15160 3.14802 1.87851 1.88438 1.81735 3.53938 3.14722 1.81548 1.87954 3.15289 1.81759 3.55493 1.84220 3.58390 1.81765 3.54838 1.88493 1.81687 3.58066 1.84361 1.84243 1.84171 1.84395 1.85317 1.88385 1.85824 2.81931 2.77651 1.72454 2.19321 1.63691 1.87005 1.83167 2.14262 2.20732 1.85431 1.86569 1.72908 2.16637 1.77358 1.87035 1.71881 2.11791 1.84923 1.82966 1.85108 2.76621 1.92426 2.13804 1.56592 1.86480 1.89069 2.05881 1.73653 2.21529 1.61291 1.87784 1.68070 2.22588 1.94022 1.97298 1.82720 2.87774 1.86669 1.96065 1.82939 2.78676 2.93474 2.99734 3.02620 2.97744 3.02250 2.99726 3.03268 2.95187 3.01469 2.97600 3.29512 3.22230 3.07916 3.32292 3.37179 3.08785 -0.29554 -2.58709 1.58515 -2.22181 1.76983 -0.34111 -1.69897 0.30545 1.87923 -2.04848 0.26605 -0.06404 2.29143 -1.67721 -0.25098 -2.31010 1.50618 -0.84969 -2.91930 0.99641 -0.82183 1.13156 -0.16322 1.79755 2.12162 -2.20079 -1.81326 0.14751 -1.39225 1.01620 -3.02755 0.78298 -3.09175 -0.85232 1.07926 -0.93647 -2.82299 1.44447 1.71285 -0.19132 -2.28740 2.09162 -0.06667 -1.97085 -0.96874 0.77951 2.91442 0.46072 -1.56943 2.20632 0.17617 -2.06759 2.18545 -1.30634 0.64572 -0.59115 -2.69603 1.09828 -1.48371 0.47058 0.43705 2.39134 2.60027 -1.72862 -0.95416 0.78825 2.84634 -1.35631 0.77953 0.97830 -1.10645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.005385 0.000960 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.485835e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.3538224768 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) -0.0257068413 0.000000 0.975281 0.000000 0.975414 1.559654 0.000000 4.152084 4.387138 3.741508 0.000000 3.046359 3.531704 2.267962 2.150725 0.000000 3.327281 2.405933 3.478884 5.110975 4.758768 0.000000 4.747774 4.578497 4.451047 1.893140 3.434462 4.359886 0.000000 4.284041 4.015898 4.184996 2.270643 3.660740 3.799956 0.997155 0.000000 4.433387 3.667410 4.237154 5.388376 4.990716 1.665868 4.404411 4.171480 0.000000 4.952346 4.222360 4.695011 6.142380 5.513711 2.367001 5.243223 5.085904 0.960715 0.000000 5.677513 5.470856 5.410167 2.574806 4.318040 5.043647 0.961723 1.576147 4.984281 5.819456 0.000000 4.259545 3.652634 3.882552 4.625791 4.231589 2.165919 3.715510 3.665855 0.994645 1.570886 4.333093 0.000000 2.826859 3.253446 1.885090 3.022809 0.997770 4.411509 3.965544 4.143679 4.529631 4.916330 4.878377 3.810111 0.000000 3.506001 4.033273 2.553380 3.668898 1.576856 5.255401 4.763486 5.034553 5.260669 5.526831 5.634937 4.526717 0.961848 0.000000 3.807560 4.250865 3.364870 0.975255 1.667959 5.408423 2.825505 3.062621 5.806467 6.504861 3.547007 5.063335 2.651636 3.177019 0.000000 3.377865 3.856375 3.175795 1.545373 2.152340 5.248885 3.124290 3.052756 5.920654 6.669528 3.856299 5.303245 3.036976 3.647256 0.974850 0.000000 2.829950 1.873101 3.240010 5.015524 4.734500 0.994070 4.456210 3.741388 2.649151 3.344859 5.168725 3.023244 4.497841 5.372492 5.227306 4.894174 0.000000 3.472791 2.522695 4.012837 5.923859 5.661110 1.570895 5.304695 4.530406 3.154494 3.727419 5.954009 3.735035 5.400413 6.248056 6.128102 5.727563 0.961866 0.000000 2.649077 3.053442 3.032921 3.156754 3.392492 4.765208 4.060374 3.504167 5.915748 6.696849 4.793093 5.588112 3.935249 4.651707 2.826030 1.896570 4.092362 4.715497 0.000000 1.667813 2.175499 2.157838 3.438334 3.090634 4.178219 4.274292 3.728923 5.362926 6.066603 5.114483 5.087562 3.399589 4.119106 3.053296 2.284559 3.514367 4.149911 0.997435 0.000000 3.186100 3.663140 3.689241 3.979669 4.168106 5.517007 4.958258 4.382614 6.769746 7.534890 5.637714 6.495523 4.701748 5.330631 3.556416 2.591161 4.753860 5.256741 0.961459 1.580741 0.000000 4.286647 4.013619 3.651128 3.426833 3.084662 3.404813 2.826458 3.174966 2.657438 3.128383 3.499523 1.668400 2.836485 3.484555 3.877165 4.367723 3.992830 4.877802 5.193875 4.830847 6.143370 0.000000 4.411581 4.159742 3.871586 2.752009 3.037391 3.617940 1.873374 2.337960 3.123200 3.777410 2.526687 2.215703 3.104033 3.837897 3.390402 3.876955 4.063594 4.966120 4.796506 4.613615 5.757176 0.975590 0.000000 3.685122 3.603754 2.918452 3.136191 2.255693 3.594839 3.106954 3.420228 3.148901 3.561290 3.916630 2.237793 1.880718 2.517304 3.351834 3.855544 4.036152 4.959908 4.742637 4.302188 5.659957 0.975020 1.544256 0.000000 3.697731 3.294573 3.986549 3.333051 4.292735 3.293569 2.652574 1.665711 4.287124 5.229277 3.155019 4.117428 4.666952 5.613197 3.803207 3.362315 2.841150 3.439243 2.829037 3.023505 3.564840 4.165014 3.574782 4.279588 0.000000 3.259670 3.080950 3.631607 3.128282 3.978102 3.762688 3.034067 2.161102 4.886463 5.789310 3.629644 4.665653 4.439070 5.343287 3.377145 2.736121 3.154884 3.757541 1.894630 2.236024 2.594466 4.549156 3.996683 4.458320 0.974606 0.000000 3.258681 2.646581 3.615557 3.849827 4.361332 2.385333 3.147526 2.227795 3.569667 4.484877 3.747241 3.564058 4.528036 5.485586 4.238753 3.826711 1.877980 2.479465 3.126324 3.011760 3.861346 3.946982 3.561093 4.066779 0.975760 1.545377 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:.4813,1.5016,-1.7312;-.3417,1.7082,-1.2504;.4143,.5647,-1.9944;1.8203,-1.533,.7663;1.3529,-1.3894,-1.3281;-2.3746,1.2733,-.0393;.3469,-1.4885,1.9542;.258,-.4999,2.0499;-3.3063,-.107,-.0814;-4.0154,-.2994,-.7004;.3306,-1.8615,2.8405;-2.6704,-.8706,-.1239;.6178,-1.3093,-1.998;.8783,-1.8241,-2.7676;2.3717,-1.3195,-.0093;2.6052,-.3796,.1018;-1.6809,1.9819,.0303;-2.1457,2.8194,.1189;2.3826,1.5038,.1134;1.746,1.5998,-.6485;3.0692,2.1678,.0036;-1.442,-1.9985,-.1738;-.8953,-1.9591,.6333;-.8148,-1.8477,-.9049;.2527,1.1624,1.9438;1.0671,1.4195,1.4743;-.4737,1.4962,1.3844; 0.8097140 0.6497994 0.5842760 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= 3.01D-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 -688.292026343869 -688.292026344 1 6.860731761389e+02 -2.852985363186e+03 8.662920450681e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.95D+01 1.11D+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= 1.66D+00 1.88D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.42D-02 1.74D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.04D-05 1.23D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.53D-08 3.04D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 3.64D-11 5.62D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.64D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.61D-15 Solved reduced A of dimension 459 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.978 0.244 79.805 1.171 0.103 76.517 94.880 0.471 93.618 1.517 0.230 91.658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4246.400S Thu Sep 29 21:04:48 2022 -19.14146 -19.13739 -19.13729 -19.13564 -19.12502 -19.11788 -19.11745 -19.11741 -19.11172 -1.03662 -1.03113 -1.02595 -1.02568 -1.01412 -1.00599 -1.00375 -0.99805 -0.99445 -0.55971 -0.55547 -0.55327 -0.55140 -0.53759 -0.53269 -0.52872 -0.52770 -0.52360 -0.45187 -0.43850 -0.42236 -0.41721 -0.40536 -0.38996 -0.38770 -0.38131 -0.35969 -0.33982 -0.33513 -0.33429 -0.33255 -0.32426 -0.32096 -0.31590 -0.31530 -0.31000 -0.00568 0.02313 0.03015 0.03286 0.04972 0.08533 0.08935 0.09422 0.09698 0.10470 0.10837 0.12714 0.13545 0.13882 0.14988 0.15141 0.15477 0.16117 0.17224 0.17426 0.18202 0.19718 0.20119 0.20630 0.21101 0.22149 0.22370 0.23128 0.23940 0.24053 0.24533 0.24714 0.25340 0.26399 0.26638 0.26890 0.27476 0.27599 0.28188 0.28973 0.29196 0.29455 0.30105 0.30502 0.30927 0.32237 0.33789 0.40060 0.43917 0.44020 0.44594 0.45138 0.47128 0.47585 0.49867 0.52294 0.52888 0.54301 0.54937 0.56007 0.56866 0.57099 0.57892 0.59273 0.59898 0.60833 0.61867 0.62715 0.64066 0.65347 0.66403 0.67096 0.91978 0.93335 0.94600 0.95451 0.96879 0.97414 0.97901 0.99030 0.99329 1.00796 1.02028 1.02815 1.03803 1.03983 1.05542 1.05677 1.05848 1.06540 1.07201 1.07979 1.08817 1.09629 1.10277 1.10984 1.12218 1.13182 1.16693 1.20605 1.22525 1.25855 1.26662 1.27865 1.29353 1.30450 1.30907 1.31530 1.32839 1.33501 1.35348 1.37194 1.38850 1.40402 1.40759 1.41569 1.42191 1.43424 1.45577 1.48153 1.48947 1.50528 1.51715 1.52738 1.54967 1.56299 1.56650 1.58534 1.59341 1.61819 1.63437 1.64383 1.66054 1.70823 1.72719 1.73589 1.74993 1.76536 1.76939 1.80200 1.80824 1.82051 1.83870 1.85514 2.02257 2.02582 2.02705 2.03067 2.03978 2.17321 2.20960 2.21733 2.24308 2.28672 2.30477 2.30932 2.31064 2.32561 2.36937 2.38423 2.40520 2.43016 2.47462 2.50000 2.51785 2.52768 2.53146 2.62034 2.64307 2.65505 2.66523 2.69962 2.70447 2.73387 2.74690 2.76839 2.80346 2.81857 2.84555 2.87830 3.05171 3.06564 3.07261 3.08165 3.10662 3.11460 3.12117 3.12922 3.13050 3.14077 3.14621 3.15298 3.15467 3.17802 3.18761 3.19577 3.20160 3.21709 3.29919 3.30387 3.30631 3.31272 3.31815 3.33481 3.34959 3.36066 3.37701 3.66004 3.66978 3.68723 3.68912 3.70505 3.75039 3.75530 3.76012 3.77394 3.89220 3.90022 3.90208 3.91280 3.91640 3.92766 3.93595 3.94501 3.95015 4.96703 5.00342 5.00534 5.00879 5.01422 5.02201 5.02434 5.03809 5.06777 5.37119 5.37365 5.39472 5.41083 5.42897 5.43532 5.47602 5.48161 5.49547 5.64728 5.65185 5.66444 5.66813 5.67708 5.68395 5.69928 5.72858 5.75522 49.86841 49.90202 49.91137 49.91810 49.91928 49.92693 49.94360 49.94901 49.96158 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 -0.657853 0.356463 0.356073 0.340802 0.400173 0.423451 -0.773455 0.415476 -0.705739 0.276032 0.303047 0.421780 -0.752662 0.298875 -0.632073 0.348190 -0.753308 0.296991 -0.761574 0.397985 0.310013 -0.666430 0.356351 0.349516 -0.636610 0.333600 0.354887 -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 0.054683 -0.054933 -0.007927 -0.053614 0.056919 -0.032866 -0.053576 0.039437 0.051877 -0.00000 -1.79629331e-01 5.23433976e-01 -3.12062681e-01 8.29778913e+01 2.44436029e-01 7.98051277e+01 1.17080232e+00 1.02862128e-01 7.65166332e+01 -2.5441 -0.0008 -0.0006 0.0003 1.9684 3.2786 51.2107 60.9984 66.3309 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 51.2103 60.9981 66.3307 73.9528 78.1321 83.7549 85.8166 119.3672 172.1395 179.2393 182.6181 185.5403 194.2593 211.5098 218.6044 222.1432 239.8684 287.5233 290.4115 298.8060 305.2040 307.3803 325.9756 330.3421 331.4687 356.1818 463.2342 464.5545 476.3534 502.2970 536.4321 549.3119 586.5744 612.4858 643.4533 672.9210 683.6824 698.1288 718.3154 765.3389 779.5766 786.9804 855.6146 916.4235 971.3536 1023.1115 1067.3517 1123.5654 1636.0147 1640.9652 1653.4583 1658.1186 1684.8606 1692.1584 1705.2578 1715.4745 1734.9031 3145.9812 3174.4082 3202.0500 3210.9510 3297.2336 3587.6274 3596.8903 3600.7101 3612.8366 3620.9468 3650.7401 3656.2025 3673.5996 3878.2834 3878.7964 3880.5448 3883.6048 3891.9831 4.6376 6.1669 6.6779 6.6013 6.2330 6.4712 6.5247 7.8465 4.3562 5.2023 5.0198 5.9298 4.8351 5.2162 5.1521 5.0829 1.2178 4.7255 4.4612 1.3460 5.0902 2.5964 1.2814 1.5847 2.3916 1.2449 1.0547 1.0381 1.0562 1.0697 1.0634 1.0428 1.0468 1.0595 1.0539 1.0587 1.0421 1.0344 1.0385 1.0683 1.0781 1.0899 1.0796 1.0533 1.0500 1.0432 1.0386 1.0382 1.0739 1.0731 1.0712 1.0733 1.0688 1.0711 1.0670 1.0690 1.0623 1.0684 1.0682 1.0677 1.0680 1.0647 1.0488 1.0500 1.0525 1.0483 1.0781 1.0805 1.0796 1.0827 1.0661 1.0662 1.0661 1.0663 1.0664 0.0072 0.0135 0.0173 0.0213 0.0224 0.0267 0.0283 0.0659 0.0761 0.0985 0.0986 0.1203 0.1075 0.1375 0.1451 0.1478 0.0413 0.2302 0.2217 0.0708 0.2794 0.1445 0.0802 0.1019 0.1548 0.0931 0.1333 0.1320 0.1412 0.1590 0.1803 0.1854 0.2122 0.2342 0.2571 0.2825 0.2870 0.2970 0.3157 0.3687 0.3860 0.3977 0.4657 0.5212 0.5837 0.6434 0.6971 0.7722 1.6935 1.7025 1.7255 1.7386 1.7876 1.8071 1.8280 1.8535 1.8839 6.2302 6.3423 6.4497 6.4875 6.8200 7.9539 8.0041 8.0398 8.0615 8.3286 8.4847 8.5027 8.6091 9.4478 9.4511 9.4591 9.4755 9.5173 2.4884 2.2888 0.6352 1.9757 1.0558 0.6716 4.2104 0.7021 3.8312 1.3201 1.0314 0.5051 2.3027 12.2952 11.7308 10.6318 83.6245 42.1606 10.1113 8.9433 65.4122 47.4605 34.8093 30.5914 29.7189 91.9857 51.5999 90.6137 34.3999 77.2107 34.3558 31.7776 28.5861 41.3978 49.8597 3.4051 43.3544 43.5466 27.3203 446.8161 434.6064 329.8681 108.3223 67.3819 103.8486 107.3132 72.9523 144.8210 131.7646 118.3755 49.9405 45.3888 85.1423 2.7004 40.4421 53.6737 36.4988 7.8762 15.5203 1958.5084 2036.9657 1178.7546 357.5121 358.3700 206.3502 72.3236 37.2628 664.7227 805.5551 1201.0583 63.7543 66.0811 57.1535 60.2450 62.6446 0.09 -0.01 -0.04 0.05 -0.03 -0.09 0.12 -0.00 -0.06 -0.03 -0.01 0.01 0.06 -0.00 -0.02 -0.01 0.01 0.02 -0.09 -0.00 -0.06 -0.11 -0.00 -0.07 0.00 -0.02 0.39 -0.24 -0.06 0.68 -0.15 -0.00 -0.06 0.01 0.00 0.16 0.10 0.01 -0.06 0.13 -0.00 -0.04 0.00 -0.01 0.04 -0.00 -0.01 0.05 -0.00 0.02 -0.15 0.01 0.03 -0.22 -0.01 -0.01 0.06 0.03 -0.01 0.03 -0.01 -0.01 0.10 0.02 0.02 -0.13 0.03 -0.01 -0.13 0.00 0.05 -0.13 -0.10 -0.00 -0.05 -0.07 -0.01 -0.01 -0.06 0.02 -0.09 0.16 0.21 -0.08 0.15 0.24 -0.12 0.11 0.21 -0.06 -0.02 -0.02 0.00 -0.18 0.14 0.04 0.08 -0.04 -0.17 0.06 -0.11 0.10 -0.00 -0.11 0.03 0.08 -0.05 0.00 0.08 -0.11 0.02 0.13 -0.04 0.13 0.04 -0.09 0.12 -0.21 0.18 0.08 -0.27 0.16 0.07 -0.09 0.03 -0.03 -0.06 0.01 0.01 0.04 -0.00 -0.20 -0.01 -0.04 -0.09 0.05 0.02 0.05 0.11 0.10 0.01 0.09 -0.01 0.15 -0.03 -0.16 0.18 -0.01 -0.18 0.17 -0.06 -0.04 0.18 -0.07 -0.11 -0.12 -0.04 -0.09 -0.06 -0.04 -0.11 -0.16 -0.02 -0.05 -0.06 -0.03 -0.05 -0.08 0.02 -0.07 0.00 0.23 -0.02 0.02 0.11 -0.02 0.10 -0.11 0.09 -0.08 0.19 -0.20 -0.01 0.10 -0.21 -0.02 -0.20 0.15 -0.00 -0.13 0.11 -0.07 0.23 -0.20 -0.01 -0.15 0.19 0.05 0.07 -0.05 0.13 0.02 -0.11 0.15 0.21 0.05 0.02 0.11 0.07 0.02 -0.02 0.01 -0.09 0.08 0.06 -0.02 -0.08 0.07 0.00 -0.06 0.03 -0.02 -0.14 0.13 0.05 -0.07 0.26 0.08 -0.05 0.07 0.08 -0.03 0.19 0.10 -0.09 -0.22 -0.08 -0.10 -0.13 -0.05 -0.09 -0.22 -0.07 -0.11 -0.05 -0.17 -0.06 0.01 -0.11 -0.12 -0.07 -0.07 -0.03 0.06 0.07 0.01 -0.00 0.05 0.16 0.18 0.05 -0.08 -0.14 0.02 -0.09 -0.14 0.03 0.29 0.12 0.01 0.18 0.14 0.13 -0.08 -0.15 0.01 0.21 0.06 -0.02 0.02 -0.09 0.03 0.10 -0.09 0.05 -0.03 0.12 0.08 -0.12 0.14 0.06 0.15 0.19 0.06 0.15 0.19 0.06 -0.21 0.12 -0.07 -0.18 0.05 -0.10 -0.23 0.14 -0.08 0.00 -0.15 -0.04 -0.01 -0.18 -0.03 0.03 -0.17 -0.03 -0.02 -0.13 0.07 -0.04 -0.10 0.05 -0.02 -0.02 0.13 0.05 -0.13 0.07 0.03 -0.08 0.01 0.00 -0.10 0.00 0.03 -0.02 -0.20 -0.05 -0.10 -0.20 0.02 0.09 -0.09 0.19 0.08 -0.03 0.05 0.06 0.02 0.10 0.05 -0.03 0.07 -0.02 0.02 0.27 0.04 -0.05 0.10 0.05 0.04 -0.10 -0.13 -0.14 -0.15 -0.13 -0.16 -0.01 -0.02 -0.23 0.00 -0.03 -0.18 0.01 0.10 -0.10 0.01 0.11 -0.22 -0.12 -0.04 0.23 -0.07 -0.09 0.18 -0.14 -0.01 0.26 0.07 0.02 0.10 0.12 0.05 0.05 0.01 -0.06 0.03 -0.19 0.07 0.15 -0.17 0.07 0.18 -0.16 0.07 0.11 0.15 -0.11 0.04 0.14 -0.12 0.03 0.14 -0.11 0.03 0.01 0.20 -0.07 -0.07 0.00 0.03 0.08 -0.11 0.01 -0.06 0.01 -0.18 0.01 0.01 -0.10 -0.10 0.01 0.02 -0.11 0.10 0.00 0.00 -0.03 -0.19 -0.17 -0.05 -0.02 -0.11 -0.14 0.06 -0.08 -0.15 0.08 0.02 0.22 -0.05 0.04 0.21 -0.03 0.12 -0.15 -0.00 0.16 -0.12 -0.05 0.10 0.25 0.10 0.12 0.13 0.06 0.07 0.27 0.06 -0.22 -0.13 -0.03 -0.20 -0.07 -0.05 -0.21 -0.14 -0.03 0.10 0.02 0.06 0.11 0.08 0.10 0.11 -0.01 0.03 -0.07 -0.02 0.21 -0.08 0.10 0.14 -0.13 -0.04 0.27 0.15 -0.01 -0.02 0.05 -0.02 0.10 -0.10 0.17 0.02 0.02 0.02 -0.18 -0.04 0.02 -0.24 0.11 0.03 -0.01 0.01 -0.01 0.12 0.04 0.09 -0.15 0.07 -0.01 -0.01 -0.02 -0.03 0.17 -0.01 0.09 0.09 0.20 -0.05 -0.00 0.20 -0.05 -0.02 -0.18 0.25 0.01 -0.26 0.20 0.03 0.12 -0.04 0.00 0.06 -0.03 0.06 0.09 -0.01 -0.02 -0.10 -0.19 -0.02 -0.09 -0.16 -0.02 -0.07 -0.17 0.00 -0.07 0.02 -0.20 -0.04 0.04 -0.14 -0.06 0.13 -0.14 -0.01 0.15 -0.23 0.02 0.11 -0.16 0.03 0.11 -0.11 0.16 -0.11 -0.03 0.05 0.03 0.14 0.10 -0.09 -0.01 0.04 0.12 -0.19 0.03 0.11 -0.08 -0.04 -0.01 0.00 -0.06 0.06 0.01 0.06 0.05 -0.21 -0.10 -0.06 -0.01 0.00 0.13 0.20 -0.08 0.14 0.16 0.25 -0.16 0.01 0.15 -0.13 -0.03 0.11 -0.09 -0.01 0.10 -0.10 -0.04 -0.20 -0.16 -0.00 -0.14 -0.07 -0.04 -0.19 -0.15 0.09 -0.13 -0.11 -0.01 -0.13 -0.02 -0.01 -0.11 -0.01 0.02 -0.02 0.14 0.23 -0.04 0.04 0.13 -0.03 0.07 0.20 0.10 0.03 -0.15 0.11 0.03 -0.13 0.09 0.02 -0.10 -0.04 -0.01 -0.02 0.01 -0.06 -0.04 0.03 -0.07 0.18 -0.05 0.10 -0.10 -0.09 0.12 -0.16 0.04 -0.00 0.02 0.20 0.09 -0.20 -0.08 0.15 -0.08 0.05 0.00 0.07 0.02 -0.06 -0.04 -0.01 -0.11 -0.01 0.00 -0.05 -0.00 0.04 -0.07 -0.00 0.02 -0.06 0.26 0.01 -0.10 0.54 0.02 0.04 0.05 0.11 0.05 -0.01 0.02 0.06 0.15 0.03 0.04 0.11 0.06 0.09 0.09 -0.00 -0.01 0.08 -0.18 -0.04 -0.17 -0.15 0.00 -0.09 -0.16 -0.05 -0.22 0.06 0.05 -0.11 0.05 0.06 -0.14 0.08 0.03 -0.07 -0.20 -0.08 0.11 -0.02 -0.09 0.02 -0.08 0.14 0.05 0.25 0.02 0.05 0.17 0.02 0.01 -0.13 0.01 -0.01 -0.21 0.00 0.08 0.42 0.06 0.07 -0.16 -0.00 -0.06 0.06 -0.06 -0.06 0.14 -0.04 -0.04 -0.14 -0.17 0.12 -0.03 -0.21 0.11 -0.09 0.13 0.06 -0.10 0.12 0.13 -0.04 0.14 0.09 0.05 0.10 0.02 -0.07 0.19 0.17 -0.07 -0.14 -0.12 -0.08 -0.16 -0.12 -0.06 -0.11 -0.10 0.10 0.02 -0.03 0.07 0.05 -0.08 0.06 0.03 0.04 -0.07 0.00 0.09 -0.09 -0.03 0.07 -0.03 0.01 0.05 -0.01 -0.15 -0.03 0.03 -0.05 -0.12 0.03 -0.03 -0.05 -0.14 0.04 -0.08 0.03 0.07 -0.12 0.03 0.00 -0.00 0.09 -0.02 -0.08 -0.24 0.07 -0.07 0.03 -0.00 0.08 0.04 0.05 -0.09 0.01 0.12 -0.15 0.06 -0.17 0.01 0.07 -0.19 0.04 0.03 -0.02 -0.09 0.03 -0.01 -0.16 -0.18 0.14 0.13 -0.15 0.07 0.09 -0.31 0.30 0.23 0.01 0.01 0.18 0.06 0.12 0.15 -0.04 -0.04 0.13 0.23 -0.06 -0.12 0.21 -0.06 -0.19 0.19 -0.01 -0.03 -0.06 -0.07 0.08 -0.06 -0.06 0.10 -0.06 -0.07 0.11 -0.20 0.01 0.11 -0.14 0.03 0.23 0.07 -0.13 -0.02 0.15 0.08 -0.12 0.09 0.09 -0.13 0.15 -0.02 0.01 0.10 0.02 0.06 0.19 0.08 -0.12 0.18 -0.01 -0.10 -0.16 0.04 0.23 -0.21 -0.01 0.25 -0.18 -0.06 0.09 -0.07 -0.09 0.07 0.09 -0.14 -0.02 0.11 -0.13 -0.01 -0.08 0.03 0.04 -0.08 -0.02 0.03 -0.11 0.06 0.03 0.09 0.16 -0.19 0.05 0.07 -0.17 0.13 0.23 -0.16 0.01 -0.03 -0.12 0.01 0.01 -0.10 -0.00 -0.06 -0.13 0.03 -0.27 0.03 0.03 -0.22 -0.01 0.06 -0.29 0.08 -0.10 0.07 0.01 0.05 0.20 0.04 0.02 0.04 0.04 0.07 0.05 -0.02 0.02 0.05 -0.06 -0.05 0.07 0.00 0.01 0.12 -0.08 0.20 0.08 -0.01 -0.11 0.03 0.06 0.12 0.29 -0.04 0.25 0.49 -0.13 -0.09 0.09 0.02 -0.06 0.08 0.05 0.07 -0.01 0.04 0.14 0.03 0.01 -0.06 -0.09 -0.02 -0.08 -0.17 -0.03 -0.08 -0.09 -0.08 -0.06 -0.12 0.07 -0.03 -0.08 0.05 -0.10 -0.08 0.06 -0.04 -0.02 -0.07 -0.03 -0.01 -0.07 -0.04 -0.01 -0.08 0.17 -0.17 -0.16 0.16 -0.02 -0.27 0.09 -0.21 -0.04 0.04 -0.01 -0.04 -0.05 0.07 0.07 -0.09 0.13 0.03 -0.09 -0.04 -0.06 -0.00 -0.03 -0.01 -0.03 -0.14 -0.03 -0.13 -0.33 0.15 -0.24 -0.09 -0.09 0.06 -0.07 -0.03 -0.10 0.09 0.12 -0.21 0.04 0.11 0.00 0.06 -0.05 -0.00 0.05 0.01 -0.17 0.18 0.06 -0.26 0.12 0.10 -0.05 -0.03 0.06 0.03 -0.08 -0.02 -0.07 -0.00 0.13 0.12 0.09 0.00 0.10 0.12 0.01 0.11 0.15 0.01 0.15 -0.02 0.04 0.11 -0.04 -0.05 0.11 0.05 0.16 -0.01 -0.16 -0.02 0.01 -0.13 -0.01 0.00 -0.19 0.07 0.13 -0.17 -0.04 -0.03 -0.01 -0.08 0.00 0.02 -0.00 -0.05 -0.04 0.15 -0.06 -0.04 0.12 0.02 0.01 -0.02 -0.11 -0.04 0.16 -0.13 -0.00 0.17 0.00 -0.00 -0.06 -0.09 0.15 0.01 -0.21 0.26 -0.10 0.12 -0.24 -0.06 0.22 -0.26 -0.06 0.04 -0.02 0.02 0.08 0.01 -0.04 0.11 0.26 -0.07 0.07 0.10 -0.05 -0.03 0.39 -0.14 0.01 0.00 -0.08 -0.03 -0.03 -0.05 0.03 0.09 -0.05 -0.14 0.03 0.07 -0.12 0.08 0.12 -0.11 -0.00 0.01 0.02 -0.00 0.01 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.27 -0.02 -0.08 0.00 0.01 -0.04 0.03 -0.03 0.07 -0.02 0.04 0.28 0.01 0.06 0.10 -0.02 0.03 0.01 -0.06 0.12 0.03 -0.12 0.21 0.35 -0.06 0.01 -0.09 -0.06 -0.02 0.02 -0.13 -0.07 0.02 0.15 0.09 -0.13 0.04 0.11 -0.08 0.05 -0.04 0.06 0.07 -0.05 0.27 -0.15 -0.10 0.12 -0.09 -0.06 0.06 -0.19 -0.03 0.27 -0.04 -0.05 -0.19 -0.13 -0.10 -0.12 0.04 0.03 -0.11 0.07 0.04 -0.19 0.08 -0.04 -0.23 0.06 -0.00 -0.21 -0.00 0.02 0.01 -0.00 -0.01 0.02 0.01 0.03 -0.02 -0.01 0.02 0.00 0.01 -0.00 -0.01 -0.04 0.06 -0.08 0.00 0.03 -0.00 0.01 0.03 0.00 0.03 0.00 -0.08 -0.56 -0.33 0.71 0.01 0.02 -0.00 -0.03 -0.04 -0.12 0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.02 -0.02 0.03 0.10 0.03 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 0.02 0.03 -0.03 0.06 0.03 -0.02 -0.01 0.03 -0.01 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 -0.05 -0.01 -0.05 -0.06 -0.12 -0.06 0.02 -0.18 -0.09 -0.07 -0.06 0.04 -0.03 0.06 -0.04 0.06 -0.08 -0.12 -0.24 -0.04 0.05 -0.07 0.02 0.09 -0.07 0.04 0.24 0.06 -0.00 0.15 0.11 0.10 0.05 -0.08 0.02 0.19 -0.00 -0.02 -0.01 0.04 -0.10 0.12 0.19 -0.16 0.04 0.03 0.08 0.02 0.03 0.14 -0.20 -0.14 -0.04 -0.30 -0.24 0.35 0.06 -0.02 0.10 0.08 -0.05 0.10 0.10 -0.07 0.04 -0.20 0.10 0.01 -0.16 0.05 -0.01 -0.21 -0.00 -0.02 0.06 0.08 0.02 0.07 0.10 0.05 0.06 -0.05 -0.07 -0.18 -0.04 -0.10 -0.14 0.00 -0.05 -0.25 -0.02 -0.10 0.13 -0.01 0.19 -0.19 0.08 -0.13 0.05 0.12 -0.01 0.05 0.02 -0.04 0.02 0.02 -0.05 -0.11 -0.01 -0.01 -0.10 -0.07 -0.01 -0.39 -0.02 -0.07 -0.09 0.01 0.02 -0.18 0.02 -0.12 -0.08 0.09 -0.13 0.11 0.06 0.19 0.08 0.06 0.25 0.11 0.05 -0.02 0.19 0.09 0.04 0.12 -0.05 0.14 0.13 -0.09 0.14 0.18 -0.13 0.02 0.11 -0.05 -0.01 0.23 0.08 -0.09 -0.01 -0.08 -0.12 -0.01 -0.02 -0.03 0.06 0.02 0.11 0.07 -0.02 -0.12 0.05 0.00 0.04 0.04 0.15 -0.05 -0.02 -0.03 0.16 0.09 -0.16 0.02 -0.02 -0.06 0.02 0.02 0.01 -0.04 0.03 -0.05 -0.01 0.07 -0.05 -0.01 -0.02 0.00 -0.00 -0.05 -0.03 0.04 -0.34 -0.08 -0.03 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.14 0.26 -0.13 -0.00 -0.01 0.00 -0.19 0.03 0.03 0.02 0.00 -0.03 0.02 -0.05 0.52 -0.07 0.04 -0.02 -0.09 0.02 -0.01 0.21 -0.30 -0.32 0.02 -0.00 0.01 0.10 0.07 -0.04 -0.04 -0.10 -0.06 -0.01 0.07 -0.01 0.03 0.15 0.11 0.04 -0.06 -0.15 0.22 0.00 0.14 0.20 0.04 0.10 0.12 0.05 0.00 0.09 0.13 0.21 -0.19 -0.05 -0.16 -0.01 -0.04 0.00 0.05 0.10 0.01 0.01 0.10 0.04 0.03 -0.03 0.01 0.13 0.04 -0.12 -0.03 0.04 -0.02 0.04 -0.02 0.02 -0.17 -0.02 -0.17 -0.11 0.03 -0.18 0.13 0.02 0.21 0.12 0.03 0.08 -0.05 0.01 0.01 -0.12 -0.02 -0.04 -0.12 -0.03 -0.20 -0.13 -0.07 -0.21 -0.34 0.23 0.00 -0.05 0.03 -0.04 0.04 0.08 -0.09 -0.13 -0.03 -0.11 -0.01 -0.10 0.05 -0.09 -0.17 -0.14 -0.10 -0.07 0.18 0.04 0.01 0.03 0.05 -0.17 0.13 0.10 0.05 -0.14 0.03 -0.10 0.04 -0.03 0.01 -0.05 0.03 0.01 0.09 0.01 -0.19 -0.03 -0.01 -0.19 -0.09 0.00 -0.03 -0.01 0.00 -0.06 -0.00 0.09 -0.10 0.00 0.01 -0.03 0.02 -0.02 0.02 -0.05 -0.20 -0.29 0.10 0.02 -0.00 0.06 -0.09 0.02 0.10 0.04 -0.00 0.09 0.05 0.07 -0.60 -0.06 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.11 -0.06 -0.01 0.02 0.02 -0.04 -0.10 0.05 0.02 0.13 0.07 -0.02 0.19 -0.08 -0.05 0.19 -0.12 -0.06 0.29 0.03 0.00 -0.01 0.02 -0.03 0.08 -0.07 -0.07 0.01 -0.03 -0.13 0.13 -0.03 0.03 0.01 -0.07 -0.01 0.02 -0.04 -0.05 -0.04 -0.03 -0.05 -0.05 0.04 -0.02 0.02 -0.00 -0.06 -0.02 0.05 0.53 -0.06 -0.02 -0.02 0.02 0.01 -0.01 0.01 -0.02 -0.19 -0.21 0.07 0.01 0.00 0.03 0.12 -0.02 -0.01 0.01 0.00 -0.04 0.04 -0.05 0.60 0.00 -0.02 -0.01 -0.03 -0.06 0.01 -0.18 0.19 0.08 0.05 -0.02 0.00 -0.05 -0.13 0.07 0.13 0.08 0.09 0.00 0.06 0.01 0.02 -0.02 -0.01 0.03 -0.08 -0.12 0.01 0.01 -0.01 0.02 -0.01 0.03 0.03 -0.01 0.05 0.05 0.03 0.05 -0.05 0.02 0.07 -0.07 -0.03 -0.02 0.02 -0.05 -0.02 -0.01 -0.07 0.06 -0.01 0.10 -0.00 -0.08 0.07 0.08 -0.36 -0.16 -0.07 -0.03 0.09 0.00 -0.02 -0.03 0.03 0.21 0.25 -0.08 -0.04 0.01 -0.01 0.12 -0.03 -0.01 -0.04 -0.06 0.01 -0.00 -0.03 -0.07 0.02 -0.04 -0.03 0.04 0.01 -0.04 -0.36 0.43 0.42 0.08 -0.04 0.02 0.18 0.06 -0.06 -0.01 -0.15 -0.08 0.00 0.07 -0.00 -0.05 -0.08 -0.17 -0.05 0.01 0.03 0.03 -0.01 0.00 0.00 -0.14 0.00 0.10 0.04 -0.17 0.03 -0.08 -0.00 -0.01 0.01 -0.01 -0.18 -0.04 -0.00 -0.01 0.03 -0.02 0.04 0.04 -0.07 -0.00 0.19 -0.00 -0.09 0.17 0.10 -0.12 0.08 0.00 -0.05 0.15 0.01 -0.01 0.04 -0.01 -0.30 -0.45 0.22 0.02 -0.01 0.01 -0.12 0.03 0.03 -0.12 -0.09 0.01 -0.03 -0.03 -0.14 -0.03 0.03 0.01 -0.03 -0.00 0.01 0.26 -0.32 -0.31 0.11 -0.10 -0.01 0.07 -0.05 0.02 0.14 0.08 0.05 0.02 -0.05 0.02 0.02 0.08 0.09 0.01 -0.05 0.03 0.01 0.01 -0.03 0.05 0.05 0.03 0.00 -0.05 0.17 -0.10 0.04 -0.06 0.03 -0.08 -0.07 -0.01 -0.03 0.00 -0.06 -0.00 0.00 -0.04 -0.00 -0.01 -0.01 0.04 0.00 -0.03 0.02 0.03 0.58 0.06 0.04 -0.00 0.05 -0.01 -0.04 -0.04 0.02 0.14 0.53 -0.30 0.03 0.00 0.02 -0.06 0.03 -0.01 -0.02 -0.03 0.02 -0.03 -0.01 -0.26 -0.02 0.01 0.01 0.03 0.06 -0.02 0.16 -0.18 -0.04 0.05 0.01 -0.01 0.01 -0.09 0.02 0.08 -0.13 -0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.05 0.06 0.02 0.02 0.00 -0.03 -0.08 -0.04 0.01 0.08 -0.23 0.04 0.07 0.04 -0.16 0.20 0.18 -0.13 0.11 0.01 -0.02 -0.00 0.01 -0.02 -0.00 -0.03 -0.00 0.01 -0.00 0.09 -0.23 -0.04 0.12 0.05 0.03 0.11 0.09 0.13 -0.02 -0.01 -0.00 0.39 0.00 0.13 -0.00 -0.01 -0.02 0.23 -0.07 0.00 -0.01 -0.01 0.01 0.17 0.10 -0.05 0.00 -0.00 0.02 -0.18 -0.25 0.13 -0.16 0.10 -0.38 -0.00 0.01 -0.00 0.11 -0.06 -0.07 -0.09 -0.11 -0.10 0.00 -0.00 -0.01 0.08 0.08 0.18 0.08 -0.01 -0.12 0.01 0.00 -0.00 0.02 0.17 -0.06 -0.15 0.02 -0.01 -0.01 0.03 0.01 -0.01 0.08 0.02 0.27 -0.25 0.05 0.00 -0.01 0.00 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 -0.19 0.40 0.09 -0.01 0.03 0.02 -0.21 -0.16 -0.23 -0.00 -0.00 -0.00 0.07 -0.02 0.03 -0.01 0.00 -0.00 0.14 -0.04 0.04 0.02 0.02 0.01 -0.39 -0.20 -0.10 0.01 -0.00 0.01 -0.12 -0.21 0.09 -0.14 0.11 -0.26 0.02 0.01 0.01 -0.06 0.08 0.06 0.08 -0.05 0.05 -0.01 -0.01 -0.01 0.05 0.03 0.13 0.06 0.16 0.00 -0.00 -0.00 0.00 0.01 0.05 -0.00 -0.04 -0.00 0.02 0.14 -0.25 0.03 0.01 0.03 -0.01 0.02 -0.01 -0.05 0.00 -0.03 -0.01 0.02 0.03 -0.51 -0.01 0.01 -0.00 0.01 -0.11 0.01 -0.07 0.59 0.25 0.03 0.04 0.06 -0.00 -0.01 -0.01 0.03 0.04 -0.03 -0.01 0.01 -0.00 -0.10 0.01 0.16 0.00 -0.00 -0.01 -0.03 -0.03 0.08 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.09 0.12 0.09 0.00 0.01 -0.00 -0.07 -0.30 0.06 0.09 0.05 0.08 0.00 -0.01 0.03 -0.03 0.07 0.02 -0.03 0.05 0.10 -0.01 -0.02 0.01 0.04 0.01 0.08 -0.10 0.03 -0.14 0.09 -0.14 -0.00 -0.21 0.27 0.23 0.09 -0.06 -0.05 -0.02 0.00 0.00 0.04 0.01 0.02 -0.00 -0.00 0.00 -0.04 0.09 0.02 0.19 -0.00 0.00 -0.05 -0.04 -0.04 -0.02 0.01 -0.02 0.42 -0.18 0.26 0.02 -0.02 -0.02 -0.08 0.00 0.07 0.01 0.01 -0.01 -0.11 -0.07 0.11 -0.01 0.02 -0.01 0.18 0.13 -0.14 0.19 -0.16 0.22 0.01 0.01 0.01 0.09 0.08 -0.05 -0.08 -0.13 -0.10 0.01 0.00 0.00 -0.14 0.00 -0.26 -0.16 -0.03 0.20 0.00 0.01 0.01 -0.06 -0.24 0.01 0.18 0.05 -0.16 -0.01 -0.22 -0.08 0.01 0.08 -0.02 -0.20 0.16 0.17 -0.00 0.00 -0.01 0.10 0.01 -0.00 0.01 -0.04 0.01 -0.07 0.38 -0.02 0.03 0.01 -0.00 -0.04 -0.06 -0.37 -0.02 -0.01 0.00 0.08 0.09 -0.03 0.01 0.01 -0.00 -0.11 0.01 0.20 -0.02 0.00 -0.01 0.31 0.18 0.04 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.06 0.06 0.03 0.01 0.00 0.00 -0.22 0.17 0.15 0.20 -0.14 0.14 -0.00 0.00 0.01 0.00 0.06 0.04 0.01 -0.15 -0.10 0.01 0.00 -0.01 0.12 0.22 0.09 -0.27 0.01 0.03 -0.12 -0.20 -0.15 0.14 0.09 -0.13 -0.03 0.04 -0.12 -0.00 0.01 0.00 0.19 0.02 0.12 -0.01 0.01 0.01 0.07 -0.12 -0.04 -0.03 -0.13 -0.06 0.07 0.06 0.05 0.01 -0.01 0.01 -0.11 0.01 -0.04 -0.00 0.01 -0.01 0.04 -0.04 0.32 0.00 -0.01 0.00 0.05 0.02 -0.03 0.01 0.00 0.02 0.01 -0.30 -0.02 -0.10 0.08 -0.24 -0.01 -0.01 -0.01 -0.07 0.09 0.03 0.05 0.00 0.04 0.01 -0.00 -0.01 -0.20 0.21 -0.27 -0.26 -0.16 0.25 -0.00 0.00 -0.01 0.03 -0.00 0.06 -0.02 -0.01 0.03 0.05 0.46 0.18 -0.06 -0.08 0.04 -0.08 0.07 0.00 0.01 -0.02 -0.00 0.02 -0.01 -0.12 0.00 -0.01 0.01 -0.02 0.13 -0.01 -0.16 0.12 0.06 0.01 -0.00 -0.15 0.00 0.00 -0.01 0.02 0.04 -0.02 -0.02 -0.01 0.01 0.35 -0.06 -0.37 -0.00 -0.01 -0.01 0.14 0.06 0.09 -0.01 0.01 0.02 0.02 -0.03 -0.01 0.10 -0.13 -0.11 0.00 0.01 0.00 -0.13 -0.08 0.09 0.14 -0.06 0.11 0.02 0.00 0.00 -0.16 0.11 -0.25 -0.20 -0.07 0.25 -0.01 0.02 0.00 -0.14 -0.31 -0.08 0.36 0.01 -0.09 0.08 -0.05 0.05 0.01 -0.21 -0.01 0.07 -0.04 0.02 -0.02 -0.01 0.00 0.13 0.01 -0.05 0.01 -0.00 -0.01 -0.04 0.11 0.01 0.13 0.07 0.04 -0.13 -0.12 0.08 0.01 -0.00 0.02 -0.15 0.06 -0.08 -0.00 0.01 0.00 -0.10 0.04 -0.04 0.01 0.02 -0.01 -0.07 -0.04 0.13 0.02 -0.01 0.01 -0.14 -0.02 0.14 -0.10 0.09 -0.14 0.00 -0.01 0.01 0.27 0.15 -0.17 -0.28 0.10 -0.20 0.01 -0.01 -0.01 -0.14 0.23 -0.14 -0.18 -0.04 0.23 0.01 -0.00 -0.01 0.09 0.35 -0.03 -0.25 -0.09 0.33 0.13 0.00 0.10 -0.04 -0.11 0.04 -0.13 0.10 0.03 -0.02 -0.02 0.00 0.12 0.01 -0.11 0.01 -0.02 0.00 -0.02 0.16 -0.02 0.15 0.15 0.08 -0.04 -0.05 -0.10 0.02 0.02 -0.01 -0.13 -0.18 0.08 -0.01 0.00 0.00 -0.06 0.03 -0.11 -0.01 -0.01 0.01 0.21 0.13 -0.16 0.00 -0.01 -0.00 0.03 -0.01 -0.03 -0.05 0.06 0.07 -0.00 0.00 0.01 0.20 0.25 -0.13 -0.19 -0.20 -0.19 0.00 0.00 0.01 0.02 0.15 0.13 0.03 -0.18 -0.15 -0.00 0.00 -0.01 0.20 -0.11 0.40 -0.10 0.05 -0.13 -0.22 0.04 -0.14 0.14 0.08 -0.11 -0.08 0.05 0.08 0.01 -0.01 0.01 -0.19 -0.02 -0.11 0.01 -0.01 -0.01 -0.06 0.19 0.02 -0.03 0.12 0.06 -0.13 -0.13 0.03 0.01 -0.01 0.02 -0.10 0.05 -0.06 -0.00 0.01 -0.01 0.23 -0.08 0.18 -0.02 -0.00 -0.02 0.14 0.07 0.12 -0.02 0.01 0.00 0.15 -0.15 -0.16 0.07 -0.08 -0.03 -0.00 0.01 0.02 0.25 -0.05 -0.15 -0.23 0.08 -0.16 -0.00 0.00 0.01 0.06 -0.23 -0.02 0.08 0.16 -0.01 0.00 -0.00 -0.00 0.01 0.15 -0.06 -0.11 -0.02 0.07 0.16 -0.07 0.09 -0.11 -0.03 0.11 -0.08 0.05 0.06 -0.01 0.02 -0.01 0.01 0.01 0.09 0.02 -0.01 -0.01 -0.05 0.19 0.01 0.01 -0.09 -0.05 -0.20 -0.20 0.13 -0.00 -0.02 -0.01 0.20 0.09 -0.01 -0.00 0.00 -0.00 -0.05 0.01 -0.02 -0.01 -0.00 0.00 0.14 0.09 -0.08 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 0.02 -0.03 0.01 -0.02 0.01 -0.01 -0.24 0.03 -0.06 0.73 0.09 0.00 0.01 0.00 -0.02 -0.02 -0.05 -0.02 -0.16 -0.06 -0.01 -0.00 -0.01 0.18 -0.17 0.39 -0.01 0.04 -0.15 -0.09 0.13 -0.02 0.00 0.01 -0.00 0.10 -0.06 -0.15 -0.01 -0.00 0.00 0.27 0.02 0.00 -0.00 0.01 0.00 0.01 -0.03 0.00 -0.04 -0.00 0.00 -0.04 -0.03 0.08 -0.00 -0.00 0.00 0.04 0.06 -0.03 0.00 -0.00 0.00 0.05 -0.00 -0.10 0.00 0.02 0.01 -0.16 -0.06 -0.03 -0.02 -0.01 -0.01 0.13 -0.01 -0.13 -0.01 0.02 0.19 0.00 -0.00 -0.01 -0.04 -0.01 0.02 0.03 0.10 0.03 0.00 -0.01 -0.01 0.03 0.50 0.33 0.02 -0.29 -0.20 -0.00 0.00 -0.02 0.22 -0.08 0.41 -0.14 0.05 -0.16 0.40 -0.12 0.25 -0.09 -0.25 0.08 -0.00 -0.00 -0.05 -0.00 0.01 -0.01 -0.11 -0.01 0.07 -0.01 0.00 0.00 0.01 -0.05 -0.00 0.11 -0.08 -0.05 0.06 0.06 -0.05 0.01 0.01 0.00 -0.05 0.05 -0.04 -0.01 -0.00 0.00 -0.32 0.10 -0.21 -0.01 -0.00 -0.01 -0.00 -0.01 0.10 0.01 0.01 0.02 0.05 -0.22 -0.05 -0.10 0.10 -0.12 -0.00 -0.00 -0.00 -0.08 0.08 0.05 0.07 -0.06 0.05 -0.00 -0.00 -0.01 0.04 -0.16 -0.01 0.04 0.18 0.05 -0.02 0.02 -0.03 0.09 -0.12 0.21 0.30 -0.17 0.52 0.21 -0.12 0.11 -0.07 0.04 0.05 0.00 0.00 -0.06 -0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.00 0.01 0.00 0.03 -0.08 -0.00 0.09 -0.02 -0.01 0.03 0.03 0.01 -0.01 -0.00 -0.02 0.05 -0.09 0.05 -0.02 0.02 -0.01 0.38 -0.12 0.26 -0.00 -0.00 -0.01 -0.01 -0.02 0.08 -0.01 -0.01 -0.01 -0.02 0.06 0.00 0.02 -0.05 -0.03 0.00 -0.02 -0.01 -0.11 0.28 0.06 0.04 0.16 0.06 -0.01 -0.01 -0.01 0.04 0.02 0.09 0.04 0.19 0.06 0.01 -0.01 0.02 -0.06 0.11 -0.16 -0.18 0.09 -0.26 -0.11 0.10 -0.05 0.02 0.01 -0.01 -0.05 0.03 0.06 0.00 -0.03 0.00 0.06 -0.01 -0.12 -0.00 0.01 0.00 0.05 -0.13 -0.02 0.03 0.14 0.08 0.05 0.04 0.04 -0.00 -0.01 0.01 0.07 0.11 -0.05 0.01 -0.00 0.01 -0.01 0.01 -0.11 0.00 -0.01 -0.00 0.06 0.02 0.04 -0.00 0.00 -0.01 0.05 0.01 -0.04 0.03 -0.02 0.10 0.00 -0.05 -0.01 -0.12 0.66 0.05 -0.02 0.34 0.05 -0.01 -0.01 -0.01 0.03 0.05 0.09 0.04 0.31 0.13 0.00 0.00 -0.02 0.08 0.04 0.11 0.00 -0.08 0.25 -0.28 0.07 -0.18 -0.06 0.05 0.06 -0.09 0.05 0.15 0.01 0.01 0.01 -0.10 -0.01 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 -0.09 -0.11 -0.04 0.01 0.01 -0.04 -0.01 0.01 -0.01 0.12 -0.09 0.10 0.03 -0.01 0.01 -0.30 0.09 -0.11 -0.01 -0.02 -0.02 0.14 0.05 0.13 0.01 -0.02 -0.00 -0.05 0.03 0.05 -0.10 0.11 0.04 0.00 0.01 0.01 0.03 -0.23 -0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.03 0.00 0.36 0.20 -0.03 0.44 0.31 0.01 -0.01 0.02 -0.08 0.06 -0.17 -0.13 0.07 -0.20 0.35 -0.10 0.22 0.08 0.00 -0.07 -0.02 -0.03 0.46 -0.01 0.02 -0.00 0.03 0.01 0.10 -0.00 0.00 -0.01 -0.03 -0.03 0.03 0.07 -0.16 -0.08 0.07 0.07 -0.05 0.01 -0.00 0.01 -0.15 0.06 -0.09 -0.03 0.01 -0.01 0.27 -0.09 0.14 0.00 -0.01 -0.02 0.02 -0.00 0.02 -0.02 0.00 -0.02 0.12 0.00 -0.12 0.08 -0.07 0.18 -0.01 0.01 0.01 0.08 -0.21 -0.04 -0.01 -0.08 -0.02 -0.00 -0.02 -0.01 -0.01 0.30 0.15 0.01 0.18 0.10 -0.00 0.01 -0.01 0.07 -0.04 0.14 0.04 -0.04 0.15 -0.14 0.04 -0.09 -0.06 -0.05 0.05 0.06 -0.12 0.79 -0.00 -0.01 -0.00 0.20 0.02 -0.03 -0.01 0.01 -0.02 0.00 -0.17 0.03 -0.03 0.08 0.04 0.10 0.10 0.01 -0.00 0.00 -0.01 0.07 -0.03 0.04 0.01 -0.00 0.00 -0.08 0.03 -0.06 0.01 0.01 -0.03 -0.13 -0.07 -0.02 0.00 0.00 0.01 0.02 -0.09 -0.02 -0.03 0.02 -0.09 0.00 -0.01 -0.00 -0.03 0.06 0.02 -0.00 0.06 0.01 -0.01 0.01 0.02 -0.04 -0.15 -0.14 -0.01 -0.20 -0.11 0.00 0.00 -0.00 0.01 -0.01 0.02 -0.03 -0.00 0.02 0.06 0.00 0.05 0.05 0.10 -0.05 -0.02 0.00 0.13 -0.00 -0.00 -0.00 0.10 0.01 0.01 0.02 0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.01 -0.01 -0.43 -0.38 0.63 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.05 -0.01 -0.00 -0.01 0.11 0.06 0.02 0.00 -0.00 -0.00 -0.04 0.04 0.03 0.00 -0.00 0.00 0.01 0.02 -0.03 -0.17 0.10 0.08 0.18 -0.31 0.06 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 0.00 0.07 0.03 0.01 -0.01 -0.02 0.15 0.00 0.22 -0.14 0.00 -0.04 0.16 0.00 0.13 0.27 0.49 -0.24 0.00 -0.01 0.06 -0.01 0.00 -0.00 0.07 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.07 0.06 -0.08 -0.00 -0.02 0.01 -0.02 0.01 -0.02 -0.01 -0.01 0.01 -0.05 0.01 -0.14 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.36 0.41 0.35 -0.00 0.00 -0.02 -0.01 -0.01 0.01 0.08 0.01 -0.05 -0.04 0.09 -0.01 -0.00 0.00 -0.00 0.00 -0.06 -0.03 -0.04 -0.04 0.03 0.00 -0.00 -0.00 0.01 0.02 0.00 -0.04 0.01 -0.05 -0.06 -0.02 -0.05 -0.07 -0.14 0.06 -0.02 0.02 -0.14 -0.03 -0.00 -0.00 0.83 0.08 0.05 -0.00 -0.01 0.00 -0.02 0.06 0.00 -0.01 -0.01 -0.01 0.03 0.02 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.08 -0.01 -0.00 -0.00 -0.01 0.00 0.05 0.02 0.03 0.00 0.00 -0.00 -0.05 0.05 0.04 0.02 -0.02 0.00 0.00 0.01 0.00 0.04 -0.19 -0.01 -0.03 -0.01 -0.02 -0.03 -0.00 -0.00 0.06 -0.28 0.01 0.08 0.31 0.04 -0.01 0.02 0.01 -0.13 -0.08 -0.15 0.21 -0.05 0.19 0.12 0.07 0.12 0.26 0.49 -0.23 -0.00 0.01 -0.07 -0.01 -0.00 -0.00 0.16 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.02 0.02 -0.03 -0.01 -0.02 0.01 0.03 -0.02 0.02 -0.01 -0.02 0.01 -0.19 0.06 -0.24 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.31 -0.38 -0.30 -0.03 0.03 -0.04 -0.00 -0.00 0.00 0.05 -0.01 -0.03 -0.02 0.05 0.00 -0.01 -0.00 0.00 0.01 -0.05 -0.00 0.05 0.08 -0.02 -0.01 -0.01 0.01 0.04 0.13 0.01 0.09 0.01 -0.08 -0.02 -0.08 -0.03 -0.04 0.05 0.06 0.05 -0.06 -0.00 -0.00 0.01 0.02 0.01 0.04 -0.31 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.02 -0.22 -0.09 -0.02 -0.01 -0.02 0.01 -0.00 -0.00 -0.06 0.02 -0.03 -0.00 0.01 0.01 0.04 -0.01 -0.07 -0.01 0.00 0.00 0.06 0.03 -0.00 -0.01 -0.04 0.04 0.38 0.52 -0.21 -0.22 0.15 -0.41 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.10 0.07 -0.12 0.12 0.07 -0.12 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 0.15 0.03 -0.31 0.38 0.43 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.00 -0.05 0.37 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.04 0.25 0.10 -0.03 -0.02 -0.04 0.04 -0.03 -0.01 -0.41 0.11 -0.22 0.01 -0.01 -0.01 -0.10 0.01 0.13 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.01 0.07 0.09 -0.04 -0.04 0.03 -0.07 0.01 0.00 0.00 -0.11 -0.02 0.07 -0.10 -0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.01 0.01 0.02 -0.01 -0.01 0.00 0.04 0.12 0.01 0.10 0.02 -0.07 0.03 0.04 0.02 0.17 -0.22 -0.24 -0.07 0.06 0.01 0.00 -0.02 -0.04 -0.02 -0.08 0.57 -0.00 -0.01 -0.01 -0.06 0.13 0.03 -0.04 0.38 0.15 0.11 0.08 0.14 -0.02 0.02 0.01 0.22 -0.06 0.12 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.01 -0.00 -0.00 -0.05 -0.03 -0.01 -0.01 -0.02 0.02 0.19 0.26 -0.11 -0.11 0.07 -0.20 -0.01 -0.00 -0.00 0.05 0.01 -0.04 0.06 -0.01 0.05 0.00 -0.00 -0.01 0.03 -0.00 0.06 -0.03 0.00 0.05 0.01 0.01 -0.00 -0.04 -0.13 -0.02 -0.12 -0.01 0.06 -0.02 -0.03 -0.02 -0.09 0.09 0.12 -0.36 0.35 0.00 -0.00 0.00 0.01 0.00 0.02 -0.16 -0.01 -0.04 -0.02 -0.17 0.38 0.07 0.01 -0.10 -0.04 0.30 0.21 0.40 0.01 -0.01 -0.00 -0.10 0.03 -0.05 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 -0.01 -0.00 -0.33 -0.18 -0.02 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 0.03 0.05 -0.02 0.07 -0.01 0.05 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.15 0.41 0.09 0.41 0.01 -0.16 0.02 0.19 0.07 -0.05 0.07 0.07 0.21 -0.24 -0.00 -0.00 0.00 0.01 0.02 0.01 -0.09 -0.01 -0.02 -0.02 -0.12 0.22 0.06 0.01 -0.05 -0.02 0.24 0.18 0.26 0.00 -0.01 -0.00 -0.06 0.03 -0.04 0.01 -0.01 -0.01 -0.10 0.01 0.16 -0.02 0.00 0.00 0.21 0.12 -0.00 0.01 0.01 -0.01 -0.12 -0.13 0.06 0.05 -0.03 0.10 -0.01 -0.00 -0.00 0.10 0.05 -0.07 0.13 -0.00 0.10 -0.00 -0.00 0.01 -0.04 0.02 -0.06 0.04 0.02 -0.04 -0.03 -0.02 0.01 0.13 0.40 0.06 0.39 0.01 -0.17 -0.02 -0.22 -0.08 -0.01 0.06 0.03 -0.18 0.18 0.06 0.00 0.00 0.00 -0.01 0.01 -0.05 0.01 0.01 0.01 0.04 -0.08 -0.02 0.00 -0.04 -0.02 -0.10 -0.08 -0.08 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.00 0.01 0.02 0.11 -0.00 -0.22 0.02 -0.01 -0.00 -0.14 -0.08 -0.02 -0.00 0.00 0.00 0.01 -0.04 -0.03 0.01 -0.01 0.01 0.02 0.00 0.00 -0.14 -0.03 0.09 -0.13 -0.02 -0.11 0.00 0.02 -0.03 0.22 -0.17 0.28 -0.26 -0.16 0.25 -0.01 -0.01 0.00 0.06 0.14 0.04 0.13 0.01 -0.06 0.07 0.47 0.18 0.04 -0.05 -0.06 -0.29 0.29 0.03 -0.00 0.00 0.01 0.06 0.02 -0.12 0.01 0.02 0.01 0.09 -0.16 -0.05 0.00 -0.07 -0.03 -0.20 -0.15 -0.18 -0.01 0.00 0.00 0.05 -0.01 0.03 0.01 -0.03 -0.04 -0.24 0.01 0.44 0.03 -0.01 -0.00 -0.24 -0.13 -0.02 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.05 -0.01 -0.03 0.03 0.00 0.03 -0.00 -0.00 0.01 -0.05 0.02 -0.07 0.07 0.05 -0.07 0.01 0.01 0.00 -0.05 -0.10 -0.04 -0.09 -0.00 0.04 -0.02 0.04 -0.00 -0.09 0.03 0.10 0.06 -0.06 0.01 -0.00 -0.00 0.01 0.02 0.02 -0.06 0.00 0.01 0.00 0.03 -0.08 -0.01 0.02 -0.02 -0.01 -0.08 -0.05 -0.08 0.01 -0.00 -0.01 -0.04 0.02 -0.03 0.00 -0.00 -0.00 -0.02 0.00 0.05 -0.00 0.00 -0.00 0.04 0.03 0.01 -0.00 -0.00 0.00 0.09 0.07 -0.06 -0.04 0.02 -0.06 -0.05 -0.00 -0.00 0.45 0.07 -0.31 0.42 0.03 0.36 0.00 0.02 -0.03 0.20 -0.18 0.26 -0.25 -0.15 0.23 0.01 0.01 0.00 -0.07 -0.16 -0.05 -0.16 -0.00 0.06 0.06 0.29 0.12 0.07 -0.07 -0.10 0.16 -0.16 -0.01 0.00 0.00 0.01 0.03 0.03 -0.18 -0.01 -0.01 -0.01 -0.05 0.09 0.03 0.00 -0.11 -0.05 0.13 0.09 0.11 -0.00 0.01 0.00 0.06 -0.03 0.04 0.00 -0.02 -0.02 -0.14 -0.00 0.28 -0.01 0.01 -0.00 0.12 0.07 0.01 -0.00 -0.01 0.00 0.10 0.10 -0.06 -0.05 0.03 -0.08 0.03 0.00 0.00 -0.27 -0.02 0.19 -0.25 -0.01 -0.21 0.00 0.02 -0.03 0.21 -0.19 0.26 -0.25 -0.16 0.23 0.00 0.00 -0.00 -0.05 0.01 0.02 -0.01 -0.08 -0.03 -0.03 -0.02 0.06 0.47 -0.06 0.42 -0.16 -0.16 -0.01 0.00 -0.02 -0.00 -0.04 0.36 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 0.16 -0.20 -0.01 -0.03 0.00 -0.03 0.01 -0.02 -0.04 0.00 -0.00 -0.00 0.03 0.07 0.01 0.01 0.01 0.00 -0.01 0.02 0.00 0.02 -0.00 0.03 -0.35 0.06 -0.43 0.03 0.03 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.03 0.04 0.01 -0.05 -0.00 -0.00 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.06 0.02 -0.01 -0.00 0.01 -0.28 0.03 -0.24 -0.26 -0.27 -0.02 0.00 -0.04 -0.01 -0.06 0.61 0.07 -0.02 0.02 0.00 -0.03 -0.01 -0.02 -0.00 -0.02 0.04 0.27 -0.34 -0.02 0.02 -0.00 0.01 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.02 -0.06 -0.01 0.02 0.02 0.00 -0.01 0.03 0.00 -0.01 0.00 -0.02 0.20 -0.04 0.26 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.05 -0.00 0.08 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.07 0.04 -0.05 -0.00 0.00 0.00 0.07 -0.01 -0.03 0.01 0.01 0.01 -0.03 -0.01 0.05 0.48 -0.06 0.43 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.00 -0.03 0.01 -0.02 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.04 0.46 -0.08 0.57 -0.04 -0.04 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.04 0.01 -0.04 0.00 0.00 -0.00 -0.05 -0.02 0.03 -0.02 0.01 -0.02 -0.00 0.00 0.00 0.05 -0.01 -0.02 -0.00 -0.03 -0.01 -0.03 -0.01 0.05 -0.00 0.00 -0.01 0.31 0.32 0.03 0.00 -0.04 -0.01 -0.06 0.67 0.07 0.02 -0.03 -0.00 0.04 0.01 0.03 -0.00 -0.02 0.04 -0.35 0.44 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.05 -0.00 0.05 -0.00 -0.00 0.00 0.05 0.02 -0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 0.53 0.55 0.05 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.02 0.03 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 0.41 -0.48 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.00 0.02 -0.06 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.04 0.03 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 -0.01 0.03 -0.03 -0.02 0.01 0.52 -0.16 -0.31 0.02 0.49 0.15 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.01 -0.08 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.05 0.00 0.09 0.11 0.03 -0.14 0.02 -0.01 0.02 0.14 0.04 -0.06 -0.39 0.17 -0.27 0.01 -0.01 -0.01 -0.13 0.04 0.08 0.01 0.04 0.01 0.29 0.14 -0.40 0.04 -0.00 0.04 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.01 -0.06 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.03 -0.07 -0.24 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.00 -0.02 0.35 0.02 0.58 0.23 0.06 -0.31 -0.01 0.00 -0.01 -0.03 -0.01 0.01 0.11 -0.05 0.08 -0.01 -0.03 -0.01 0.07 -0.03 -0.04 0.02 0.44 0.14 -0.16 -0.07 0.22 -0.03 0.00 -0.03 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.08 0.27 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.00 -0.03 0.23 0.05 -0.28 -0.00 0.02 -0.03 -0.36 -0.10 0.18 0.42 -0.18 0.29 0.01 0.02 0.00 -0.12 0.04 0.07 -0.01 -0.30 -0.09 -0.24 -0.12 0.34 -0.08 0.00 -0.08 0.03 0.03 0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.04 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.14 0.50 0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.04 -0.00 0.04 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.20 0.01 0.33 0.20 0.05 -0.27 0.01 -0.01 0.01 0.04 0.01 -0.01 -0.27 0.12 -0.19 0.02 -0.02 -0.02 -0.35 0.09 0.20 0.02 0.21 0.06 -0.16 -0.07 0.24 -0.01 -0.00 -0.01 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.09 -0.35 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.14 -0.01 -0.20 0.27 0.06 -0.32 -0.03 -0.01 0.01 0.48 0.15 -0.26 0.01 -0.01 0.02 -0.01 0.00 0.01 0.22 -0.06 -0.13 -0.00 0.02 0.01 -0.21 -0.09 0.29 0.02 -0.00 0.02 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.04 0.26 0.01 0.39 -0.26 -0.06 0.30 -0.04 0.00 -0.00 0.37 0.12 -0.21 0.33 -0.15 0.25 0.02 -0.04 -0.02 -0.37 0.09 0.21 0.04 0.51 0.15 0.14 0.05 -0.21 0.04 -0.00 0.04 0.03 0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.02 -0.03 0.01 0.13 0.49 0.06 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.04 0.01 0.01 -0.00 0.01 0.00 -0.02 0.04 0.00 0.05 -0.21 -0.05 0.26 -0.01 -0.01 0.01 0.19 0.06 -0.10 -0.08 0.03 -0.06 -0.02 0.02 0.01 0.28 -0.07 -0.16 -0.02 -0.24 -0.07 0.23 0.09 -0.32 -0.03 0.00 -0.03 -0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.03 0.02 0.11 0.41 0.05 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.04 0.02 0.02 -0.01 -0.00 -0.00 0.03 -0.15 -0.01 -0.22 0.19 0.05 -0.23 -0.04 -0.00 0.00 0.40 0.13 -0.22 0.21 -0.10 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.01 0.05 -0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.25 0.53 0.81 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 0.02 0.00 0.02 -0.05 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.06 -0.01 -0.46 0.87 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.06 0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.41 0.91 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.05 -0.04 0.00 0.02 -0.02 0.05 0.72 0.68 -0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.04 0.75 0.18 0.63 0.00 0.00 -0.01 0.02 -0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 162.09508 2228.86252 2777.38214 3088.85053 0.99998 -0.00255 0.00597 0.00253 0.99999 0.00307 -0.00597 -0.00306 0.99998 asymmetric 1 0.03886 0.03119 0.02804 0.80971 0.64980 0.58428 602442.0 73.68 87.76 95.44 106.40 112.41 120.50 123.47 171.74 247.67 257.89 262.75 266.95 279.50 304.32 314.52 319.61 345.12 413.68 417.84 429.92 439.12 442.25 469.01 475.29 476.91 512.47 666.49 668.39 685.37 722.69 771.81 790.34 843.95 881.23 925.79 968.18 983.67 1004.45 1033.50 1101.15 1121.64 1132.29 1231.04 1318.53 1397.56 1472.03 1535.68 1616.56 2353.86 2360.98 2378.96 2385.66 2424.14 2434.64 2453.49 2468.19 2496.14 4526.37 4567.27 4607.04 4619.84 4743.98 5161.80 5175.12 5180.62 5198.07 5209.73 5252.60 5260.46 5285.49 5579.98 5580.72 5583.24 5587.64 5599.70 0.229458 0.249989 0.250933 0.182607 -688.062568 -688.042037 -688.041093 -688.109420 156.871 71.698 143.806 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.325 155.093 65.736 71.323 1 0.595 1.977 4.770 2 0.597 1.973 4.425 3 0.598 1.970 4.259 4 0.599 1.966 4.045 5 0.599 1.964 3.937 6 0.601 1.960 3.801 7 0.601 1.959 3.753 8 0.609 1.933 3.111 9 0.626 1.877 2.412 10 0.629 1.868 2.336 11 0.630 1.863 2.301 12 0.632 1.860 2.272 13 0.635 1.848 2.187 14 0.643 1.823 2.031 15 0.646 1.813 1.971 16 0.648 1.807 1.942 17 0.657 1.779 1.804 18 0.685 1.697 1.488 19 0.686 1.692 1.472 20 0.692 1.676 1.424 21 0.696 1.664 1.388 22 0.697 1.660 1.376 23 0.710 1.624 1.280 24 0.713 1.615 1.258 25 0.714 1.613 1.253 26 0.732 1.563 1.139 27 0.821 1.332 0.757 28 0.822 1.329 0.753 29 0.833 1.303 0.720 30 0.858 1.245 0.652 31 0.891 1.169 0.573 32 0.905 1.141 0.546 33 0.944 1.060 0.473 34 0.972 1.005 0.429 0.101593e-83 -83.993136 -193.401342 0.354932e+22 21.550145 49.621042 0.800114e-98 -98.096848 -225.876340 1 0.403626e+01 0.605979 1.395319 2 0.338500e+01 0.529558 1.219353 3 0.311082e+01 0.492875 1.134886 4 0.278731e+01 0.445185 1.025076 5 0.263659e+01 0.421042 0.969486 6 0.245742e+01 0.390479 0.899111 7 0.239757e+01 0.379771 0.874455 8 0.171226e+01 0.233569 0.537812 9 0.116989e+01 0.068145 0.156910 10 0.112087e+01 0.049553 0.114101 11 0.109884e+01 0.040934 0.094254 12 0.108042e+01 0.033592 0.077349 13 0.102866e+01 0.012272 0.028258 14 0.938469e+00 -0.027580 -0.063505 15 0.905375e+00 -0.043172 -0.099406 16 0.889629e+00 -0.050791 -0.116951 17 0.817500e+00 -0.087512 -0.201505 18 0.666000e+00 -0.176526 -0.406466 19 0.658342e+00 -0.181548 -0.418030 20 0.636882e+00 -0.195941 -0.451171 21 0.621276e+00 -0.206716 -0.475980 22 0.616107e+00 -0.210344 -0.484334 23 0.574602e+00 -0.240633 -0.554077 24 0.565495e+00 -0.247571 -0.570054 25 0.563181e+00 -0.249352 -0.574153 26 0.515901e+00 -0.287433 -0.661840 27 0.366191e+00 -0.436293 -1.004601 28 0.364749e+00 -0.438006 -1.008547 29 0.352193e+00 -0.453219 -1.043575 30 0.326535e+00 -0.486070 -1.119219 31 0.296345e+00 -0.528203 -1.216233 32 0.285877e+00 -0.543820 -1.252192 33 0.258070e+00 -0.588262 -1.354524 34 0.240657e+00 -0.618602 -1.424383 0.279533e+08 7.446433 17.146045 1 0.456711e+01 0.659642 1.518881 2 0.392173e+01 0.593477 1.366532 3 0.365074e+01 0.562381 1.294931 4 0.333180e+01 0.522679 1.203512 5 0.318358e+01 0.502916 1.158006 6 0.300777e+01 0.478244 1.101199 7 0.294915e+01 0.469697 1.081517 8 0.228377e+01 0.358652 0.825826 9 0.177226e+01 0.248527 0.572255 10 0.172733e+01 0.237375 0.546577 11 0.170725e+01 0.232296 0.534882 12 0.169051e+01 0.228017 0.525028 13 0.164374e+01 0.215833 0.496975 14 0.156336e+01 0.194058 0.446834 15 0.153426e+01 0.185900 0.428051 16 0.152051e+01 0.181989 0.419046 17 0.145828e+01 0.163842 0.377260 18 0.133280e+01 0.124765 0.287282 19 0.132669e+01 0.122769 0.282686 20 0.130970e+01 0.117173 0.269800 21 0.129749e+01 0.113103 0.260428 22 0.129347e+01 0.111755 0.257325 23 0.126169e+01 0.100952 0.232450 24 0.125484e+01 0.098589 0.227009 25 0.125311e+01 0.097989 0.225628 26 0.121844e+01 0.085804 0.197570 27 0.111975e+01 0.049123 0.113109 28 0.111890e+01 0.048793 0.112349 29 0.111159e+01 0.045944 0.105790 30 0.109718e+01 0.040278 0.092744 31 0.108122e+01 0.033915 0.078093 32 0.107596e+01 0.031795 0.073210 33 0.106267e+01 0.026399 0.060787 34 0.105490e+01 0.023212 0.053447 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.156532e+07 6.194604 14.263602 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4566 1.3304 -0.7932 1.6148 -54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856 1.5166 -0.5943 -0.9224 -0.8518 3.3398 0.6856 -25.2508 34.6808 -0.5329 0.7157 42.4842 -22.0520 4.2162 -46.8330 4.8188 1.8076 -1035.6448 -797.5375 -581.4713 85.5390 85.3403 -47.7056 8.3132 -7.3722 -5.7471 -289.2952 -297.0026 -225.2793 10.7441 -10.9690 -24.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2920263 9.785E-10 1.234E-5 0.229458 0.2499892 -688.0420372 -688.041093 -688.1094197 1.7611794,-1.9843252,0.2231458,0.2078911,1.6718917,-1.1882259 C01 [X(H18O9)] -0.0062836 -0.015563 -0.6350994 -0.8196825 -0.0633881 -0.1169326 -0.0398307 -0.7775761 0.0869153 -0.1245986 0.0746739 -0.8015725 0.246992 -0.0392288 0.0310442 -0.0910528 0.6679263 -0.0578736 0.0462812 -0.0725574 0.3131242 0.3367537 0.0989451 -0.1226365 0.1230887 0.3343939 -0.1277703 -0.1330466 -0.1018897 0.538401 0.2791199 -0.1243853 -0.005734 -0.096168 0.5897855 0.0580688 -0.0021098 0.0901603 0.3344032 0.8081682 0.1395327 0.3014719 0.1423391 0.2752841 0.1092118 0.315193 0.1168115 0.4555741 0.8647318 -0.0921793 -0.312792 -0.0853047 0.2581491 0.058912 -0.3335929 0.0764596 0.407672 -0.8003443 0.0780126 0.1318812 0.0486418 -0.6647285 0.0862355 0.0991272 0.0415546 -0.9075232 0.4143652 0.0205247 -0.3145308 0.0206236 0.2629119 -0.1245189 -0.3043351 -0.1186474 0.8693286 -0.7107386 0.1675103 0.0786386 0.2288175 -0.7651051 0.1647046 0.0366001 0.1620337 -0.8925435 0.1918147 -0.0341987 -0.0167564 -0.0809834 0.3226825 0.0031785 0.0302669 0.0147788 0.2805994 0.2763796 -0.0593465 -0.0284563 -0.0450273 0.2254457 -0.0546778 0.0086958 -0.0044075 0.2940837 0.2726001 -0.1291173 0.1384321 -0.1577457 0.561666 -0.354755 0.1580952 -0.3694481 0.7488227 -0.9377415 -0.0503362 -0.0554309 0.0039137 -0.6529145 -0.0886108 -0.0800587 -0.1490767 -0.7831865 0.2997771 0.020508 -0.0201812 -0.0276085 0.2189434 0.0297749 0.0079687 0.0691079 0.2748204 -0.8573271 0.0278181 -0.0810898 0.0182513 -0.6901288 -0.0516032 -0.0953254 -0.0609071 -0.8141065 0.3924654 -0.0004904 -0.1439801 -0.0262427 0.2609319 -0.0393271 -0.1490069 -0.0705659 0.5402172 -0.9432683 0.0278667 0.0878436 0.0711608 -0.7001023 -0.0875725 0.047285 -0.0660488 -0.6970895 0.2756202 0.0503434 -0.0339555 0.0218761 0.2539023 0.0629554 0.0028929 0.038314 0.2631168 -0.9270863 0.0056251 -0.1105758 -0.0321011 -0.7385132 0.0583518 -0.1710366 0.0834503 -0.7034848 0.8524147 0.0207675 0.3245753 0.0289605 0.2771647 -0.0151224 0.3348065 -0.0201599 0.4079108 0.2826628 0.0089579 0.0077043 0.0403364 0.2845595 -0.0408825 0.0677326 -0.0546804 0.2300715 -0.7209215 -0.0025557 -0.0592404 0.0096567 -0.842755 0.0951061 -0.0689921 0.0762441 -0.840344 0.574751 0.0873991 0.1122274 0.1377622 0.2752812 0.0761895 0.1296801 0.0527065 0.3599064 0.30903 -0.0631535 -0.0451712 -0.1146126 0.6085216 0.082076 -0.0671108 0.1178819 0.2844859 -0.7911182 0.0305622 0.0657275 0.0165769 -0.7264738 0.0902746 0.0483659 0.0992057 -0.8699724 0.3603905 -0.116761 -0.0384984 -0.0975927 0.585024 0.0535456 -0.0099483 0.0263653 0.239088 0.4701916 -0.0092325 0.2264161 -0.0177349 0.2957237 -0.0727863 0.2061707 -0.0513589 0.4681968 81.7961535|-2.2602503|78.031125|0.391001|-1.734592|79.4723735 0.000003789 0.000016828 0.000002396 -0.000011422 -0.000008141 0.000005996 0.000017471 -0.000009954 0.000018318 -0.000009488 -0.000008988 -0.000011355 -0.000002089 0.000006451 -0.000004855 0.000010835 -0.000008245 0.000001180 0.000019818 0.000031524 0.000009561 -0.000008031 -0.000002412 -0.000008400 -0.000014055 -0.000015198 0.000017178 0.000010764 0.000001705 -0.000004238 -0.000007472 -0.000009588 -0.000006228 0.000001328 0.000013078 -0.000012674 0.000001646 -0.000014183 0.000026295 0.000004919 0.000008001 -0.000026856 0.000004381 0.000024574 0.000007341 -0.000021890 -0.000018708 -0.000011659 0.000006358 0.000002577 -0.000023942 -0.000007373 0.000006268 0.000013396 0.000016512 0.000003223 -0.000018123 -0.000014222 -0.000005490 0.000004208 -0.000006865 0.000000818 0.000011183 0.000009756 0.000009575 -0.000011476 0.000004113 -0.000030725 -0.000000344 -0.000005154 0.000015067 0.000014188 0.000005547 -0.000011800 0.000005035 0.000002429 0.000009904 -0.000000342 -0.000011604 -0.000006164 0.000004219 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; Gaussian 16 29-Sep-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 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF104 gas 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 45 612.3538224768 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) -0.0257068413 0.000000 0.975281 0.000000 0.975414 1.559654 0.000000 4.152084 4.387138 3.741508 0.000000 3.046359 3.531704 2.267962 2.150725 0.000000 3.327281 2.405933 3.478884 5.110975 4.758768 0.000000 4.747774 4.578497 4.451047 1.893140 3.434462 4.359886 0.000000 4.284041 4.015898 4.184996 2.270643 3.660740 3.799956 0.997155 0.000000 4.433387 3.667410 4.237154 5.388376 4.990716 1.665868 4.404411 4.171480 0.000000 4.952346 4.222360 4.695011 6.142380 5.513711 2.367001 5.243223 5.085904 0.960715 0.000000 5.677513 5.470856 5.410167 2.574806 4.318040 5.043647 0.961723 1.576147 4.984281 5.819456 0.000000 4.259545 3.652634 3.882552 4.625791 4.231589 2.165919 3.715510 3.665855 0.994645 1.570886 4.333093 0.000000 2.826859 3.253446 1.885090 3.022809 0.997770 4.411509 3.965544 4.143679 4.529631 4.916330 4.878377 3.810111 0.000000 3.506001 4.033273 2.553380 3.668898 1.576856 5.255401 4.763486 5.034553 5.260669 5.526831 5.634937 4.526717 0.961848 0.000000 3.807560 4.250865 3.364870 0.975255 1.667959 5.408423 2.825505 3.062621 5.806467 6.504861 3.547007 5.063335 2.651636 3.177019 0.000000 3.377865 3.856375 3.175795 1.545373 2.152340 5.248885 3.124290 3.052756 5.920654 6.669528 3.856299 5.303245 3.036976 3.647256 0.974850 0.000000 2.829950 1.873101 3.240010 5.015524 4.734500 0.994070 4.456210 3.741388 2.649151 3.344859 5.168725 3.023244 4.497841 5.372492 5.227306 4.894174 0.000000 3.472791 2.522695 4.012837 5.923859 5.661110 1.570895 5.304695 4.530406 3.154494 3.727419 5.954009 3.735035 5.400413 6.248056 6.128102 5.727563 0.961866 0.000000 2.649077 3.053442 3.032921 3.156754 3.392492 4.765208 4.060374 3.504167 5.915748 6.696849 4.793093 5.588112 3.935249 4.651707 2.826030 1.896570 4.092362 4.715497 0.000000 1.667813 2.175499 2.157838 3.438334 3.090634 4.178219 4.274292 3.728923 5.362926 6.066603 5.114483 5.087562 3.399589 4.119106 3.053296 2.284559 3.514367 4.149911 0.997435 0.000000 3.186100 3.663140 3.689241 3.979669 4.168106 5.517007 4.958258 4.382614 6.769746 7.534890 5.637714 6.495523 4.701748 5.330631 3.556416 2.591161 4.753860 5.256741 0.961459 1.580741 0.000000 4.286647 4.013619 3.651128 3.426833 3.084662 3.404813 2.826458 3.174966 2.657438 3.128383 3.499523 1.668400 2.836485 3.484555 3.877165 4.367723 3.992830 4.877802 5.193875 4.830847 6.143370 0.000000 4.411581 4.159742 3.871586 2.752009 3.037391 3.617940 1.873374 2.337960 3.123200 3.777410 2.526687 2.215703 3.104033 3.837897 3.390402 3.876955 4.063594 4.966120 4.796506 4.613615 5.757176 0.975590 0.000000 3.685122 3.603754 2.918452 3.136191 2.255693 3.594839 3.106954 3.420228 3.148901 3.561290 3.916630 2.237793 1.880718 2.517304 3.351834 3.855544 4.036152 4.959908 4.742637 4.302188 5.659957 0.975020 1.544256 0.000000 3.697731 3.294573 3.986549 3.333051 4.292735 3.293569 2.652574 1.665711 4.287124 5.229277 3.155019 4.117428 4.666952 5.613197 3.803207 3.362315 2.841150 3.439243 2.829037 3.023505 3.564840 4.165014 3.574782 4.279588 0.000000 3.259670 3.080950 3.631607 3.128282 3.978102 3.762688 3.034067 2.161102 4.886463 5.789310 3.629644 4.665653 4.439070 5.343287 3.377145 2.736121 3.154884 3.757541 1.894630 2.236024 2.594466 4.549156 3.996683 4.458320 0.974606 0.000000 3.258681 2.646581 3.615557 3.849827 4.361332 2.385333 3.147526 2.227795 3.569667 4.484877 3.747241 3.564058 4.528036 5.485586 4.238753 3.826711 1.877980 2.479465 3.126324 3.011760 3.861346 3.946982 3.561093 4.066779 0.975760 1.545377 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:.4813,1.5016,-1.7312;-.3417,1.7082,-1.2504;.4143,.5647,-1.9944;1.8203,-1.533,.7663;1.3529,-1.3894,-1.3281;-2.3746,1.2733,-.0393;.3469,-1.4885,1.9542;.258,-.4999,2.0499;-3.3063,-.107,-.0814;-4.0154,-.2994,-.7004;.3306,-1.8615,2.8405;-2.6704,-.8706,-.1239;.6178,-1.3093,-1.998;.8783,-1.8241,-2.7676;2.3717,-1.3195,-.0093;2.6052,-.3796,.1018;-1.6809,1.9819,.0303;-2.1457,2.8194,.1189;2.3826,1.5038,.1134;1.746,1.5998,-.6485;3.0692,2.1678,.0036;-1.442,-1.9985,-.1738;-.8953,-1.9591,.6333;-.8148,-1.8477,-.9049;.2527,1.1624,1.9438;1.0671,1.4195,1.4743;-.4737,1.4962,1.3844; 0.8097140 0.6497994 0.5842760 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= 3.01D-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 -688.292026343859 -688.292026344 1 6.860731820177e+02 -2.852985364957e+03 8.662920409602e+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. PT50S Thu Sep 29 21:04:55 2022 -19.14146 -19.13739 -19.13729 -19.13564 -19.12503 -19.11788 -19.11745 -19.11741 -19.11172 -1.03662 -1.03113 -1.02595 -1.02568 -1.01412 -1.00599 -1.00375 -0.99805 -0.99445 -0.55971 -0.55547 -0.55327 -0.55140 -0.53759 -0.53269 -0.52872 -0.52770 -0.52360 -0.45187 -0.43850 -0.42236 -0.41721 -0.40536 -0.38996 -0.38770 -0.38131 -0.35969 -0.33982 -0.33513 -0.33429 -0.33255 -0.32426 -0.32096 -0.31590 -0.31530 -0.31000 -0.00568 0.02313 0.03015 0.03286 0.04972 0.08533 0.08935 0.09422 0.09698 0.10470 0.10837 0.12714 0.13545 0.13882 0.14988 0.15141 0.15477 0.16117 0.17224 0.17426 0.18202 0.19718 0.20119 0.20630 0.21101 0.22149 0.22370 0.23128 0.23940 0.24053 0.24533 0.24714 0.25340 0.26399 0.26638 0.26890 0.27476 0.27599 0.28188 0.28973 0.29196 0.29455 0.30105 0.30502 0.30927 0.32237 0.33789 0.40060 0.43917 0.44020 0.44594 0.45138 0.47128 0.47585 0.49867 0.52294 0.52888 0.54301 0.54937 0.56007 0.56866 0.57099 0.57892 0.59273 0.59898 0.60833 0.61867 0.62715 0.64066 0.65347 0.66403 0.67096 0.91978 0.93335 0.94600 0.95451 0.96879 0.97414 0.97901 0.99030 0.99329 1.00796 1.02028 1.02815 1.03803 1.03983 1.05542 1.05677 1.05848 1.06540 1.07201 1.07979 1.08817 1.09629 1.10277 1.10984 1.12218 1.13182 1.16693 1.20605 1.22525 1.25855 1.26662 1.27865 1.29353 1.30450 1.30907 1.31530 1.32839 1.33501 1.35348 1.37194 1.38850 1.40402 1.40759 1.41569 1.42191 1.43424 1.45577 1.48153 1.48947 1.50528 1.51715 1.52738 1.54967 1.56299 1.56650 1.58534 1.59341 1.61819 1.63437 1.64383 1.66054 1.70823 1.72719 1.73589 1.74993 1.76536 1.76939 1.80200 1.80824 1.82051 1.83870 1.85514 2.02257 2.02582 2.02705 2.03067 2.03978 2.17321 2.20960 2.21733 2.24308 2.28672 2.30477 2.30932 2.31064 2.32561 2.36937 2.38423 2.40520 2.43016 2.47462 2.50000 2.51785 2.52768 2.53146 2.62034 2.64307 2.65505 2.66523 2.69962 2.70447 2.73387 2.74690 2.76839 2.80346 2.81857 2.84555 2.87830 3.05171 3.06564 3.07261 3.08165 3.10662 3.11460 3.12117 3.12922 3.13050 3.14077 3.14621 3.15298 3.15467 3.17802 3.18761 3.19577 3.20160 3.21709 3.29919 3.30387 3.30631 3.31272 3.31815 3.33481 3.34959 3.36066 3.37701 3.66004 3.66978 3.68723 3.68912 3.70505 3.75039 3.75530 3.76012 3.77394 3.89220 3.90022 3.90208 3.91280 3.91640 3.92766 3.93595 3.94501 3.95015 4.96703 5.00342 5.00534 5.00879 5.01422 5.02201 5.02434 5.03809 5.06777 5.37119 5.37365 5.39472 5.41083 5.42897 5.43532 5.47602 5.48161 5.49547 5.64728 5.65185 5.66444 5.66813 5.67708 5.68395 5.69928 5.72858 5.75522 49.86840 49.90202 49.91137 49.91810 49.91928 49.92693 49.94360 49.94901 49.96158 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 -0.657853 0.356463 0.356073 0.340802 0.400173 0.423451 -0.773455 0.415476 -0.705739 0.276032 0.303047 0.421780 -0.752662 0.298875 -0.632074 0.348191 -0.753308 0.296991 -0.761574 0.397985 0.310013 -0.666430 0.356351 0.349516 -0.636611 0.333601 0.354887 -0.00000 -0.4566 1.3304 -0.7932 1.6148 -54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856 1.5166 -0.5943 -0.9224 -0.8518 3.3398 0.6856 -25.2508 34.6809 -0.5329 0.7157 42.4842 -22.0520 4.2162 -46.8330 4.8188 1.8076 -1035.6446 -797.5374 -581.4712 85.5391 85.3403 -47.7056 8.3132 -7.3722 -5.7470 -289.2951 -297.0026 -225.2793 10.7441 -10.9690 -24.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 29-Sep-2022 0 Wavefunction 9Agua-solo CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920263 RMSD=1.625e-09 Dipole=-0.0062838,-0.0155634,-0.6350996 Quadrupole=1.76118,-1.9843275,0.2231475,0.2078905,1.6718905,-1.1882256 PG=C01 [X(H18O9)] 0 0.3226837498 -1.3081633925 -1.8593728281 0 0.0514127185 -0.390134737 -2.0459436728 0 -0.3257509693 -1.6585415057 -1.2204668224 0 0.8915714545 -0.8838033559 2.2316030211 0 -0.3367891153 -2.1437469639 0.994957499 0 -1.0909911651 1.7000274807 -1.7073473394 0 0.3899447131 0.9394212556 2.3221575485 0 0.8746177826 1.2711728661 1.5163349856 0 -2.4927131071 1.9633283643 -0.8465547171 0 -3.3905030323 1.8979960515 -1.182230854 0 0.5945617047 1.5414721552 3.0436679525 0 -2.4407066045 1.3775697124 -0.0443699705 0 -1.1375818958 -2.1750122996 0.400567665 0 -1.5651653086 -3.0243385983 0.5453755786 0 1.0448790821 -1.7683833902 1.8506332627 0 1.7460032686 -1.6359124241 1.1863973511 0 -0.1929419178 1.4668695394 -2.064167964 0 -0.0617460466 1.9960902656 -2.8565694559 0 2.5523821358 -1.0995544011 -0.4442623971 0 1.7890436812 -1.2583531261 -1.0663354571 0 3.3401277429 -1.4728642287 -0.8498480602 0 -2.1479009141 0.3421071643 1.2306363677 0 -1.3598348191 0.618822572 1.7347755984 0 -1.9511242684 -0.5690849153 0.944852872 0 1.671779536 1.5376739678 0.0782448412 0 2.1790797628 0.7292777398 -0.1192356525 0 1.0577761285 1.636766312 -0.6736117324 Gaussian 16 29-Sep-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 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF104 gas 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 45 612.3538224768 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) -0.0257068413 0.000000 0.975281 0.000000 0.975414 1.559654 0.000000 4.152084 4.387138 3.741508 0.000000 3.046359 3.531704 2.267962 2.150725 0.000000 3.327281 2.405933 3.478884 5.110975 4.758768 0.000000 4.747774 4.578497 4.451047 1.893140 3.434462 4.359886 0.000000 4.284041 4.015898 4.184996 2.270643 3.660740 3.799956 0.997155 0.000000 4.433387 3.667410 4.237154 5.388376 4.990716 1.665868 4.404411 4.171480 0.000000 4.952346 4.222360 4.695011 6.142380 5.513711 2.367001 5.243223 5.085904 0.960715 0.000000 5.677513 5.470856 5.410167 2.574806 4.318040 5.043647 0.961723 1.576147 4.984281 5.819456 0.000000 4.259545 3.652634 3.882552 4.625791 4.231589 2.165919 3.715510 3.665855 0.994645 1.570886 4.333093 0.000000 2.826859 3.253446 1.885090 3.022809 0.997770 4.411509 3.965544 4.143679 4.529631 4.916330 4.878377 3.810111 0.000000 3.506001 4.033273 2.553380 3.668898 1.576856 5.255401 4.763486 5.034553 5.260669 5.526831 5.634937 4.526717 0.961848 0.000000 3.807560 4.250865 3.364870 0.975255 1.667959 5.408423 2.825505 3.062621 5.806467 6.504861 3.547007 5.063335 2.651636 3.177019 0.000000 3.377865 3.856375 3.175795 1.545373 2.152340 5.248885 3.124290 3.052756 5.920654 6.669528 3.856299 5.303245 3.036976 3.647256 0.974850 0.000000 2.829950 1.873101 3.240010 5.015524 4.734500 0.994070 4.456210 3.741388 2.649151 3.344859 5.168725 3.023244 4.497841 5.372492 5.227306 4.894174 0.000000 3.472791 2.522695 4.012837 5.923859 5.661110 1.570895 5.304695 4.530406 3.154494 3.727419 5.954009 3.735035 5.400413 6.248056 6.128102 5.727563 0.961866 0.000000 2.649077 3.053442 3.032921 3.156754 3.392492 4.765208 4.060374 3.504167 5.915748 6.696849 4.793093 5.588112 3.935249 4.651707 2.826030 1.896570 4.092362 4.715497 0.000000 1.667813 2.175499 2.157838 3.438334 3.090634 4.178219 4.274292 3.728923 5.362926 6.066603 5.114483 5.087562 3.399589 4.119106 3.053296 2.284559 3.514367 4.149911 0.997435 0.000000 3.186100 3.663140 3.689241 3.979669 4.168106 5.517007 4.958258 4.382614 6.769746 7.534890 5.637714 6.495523 4.701748 5.330631 3.556416 2.591161 4.753860 5.256741 0.961459 1.580741 0.000000 4.286647 4.013619 3.651128 3.426833 3.084662 3.404813 2.826458 3.174966 2.657438 3.128383 3.499523 1.668400 2.836485 3.484555 3.877165 4.367723 3.992830 4.877802 5.193875 4.830847 6.143370 0.000000 4.411581 4.159742 3.871586 2.752009 3.037391 3.617940 1.873374 2.337960 3.123200 3.777410 2.526687 2.215703 3.104033 3.837897 3.390402 3.876955 4.063594 4.966120 4.796506 4.613615 5.757176 0.975590 0.000000 3.685122 3.603754 2.918452 3.136191 2.255693 3.594839 3.106954 3.420228 3.148901 3.561290 3.916630 2.237793 1.880718 2.517304 3.351834 3.855544 4.036152 4.959908 4.742637 4.302188 5.659957 0.975020 1.544256 0.000000 3.697731 3.294573 3.986549 3.333051 4.292735 3.293569 2.652574 1.665711 4.287124 5.229277 3.155019 4.117428 4.666952 5.613197 3.803207 3.362315 2.841150 3.439243 2.829037 3.023505 3.564840 4.165014 3.574782 4.279588 0.000000 3.259670 3.080950 3.631607 3.128282 3.978102 3.762688 3.034067 2.161102 4.886463 5.789310 3.629644 4.665653 4.439070 5.343287 3.377145 2.736121 3.154884 3.757541 1.894630 2.236024 2.594466 4.549156 3.996683 4.458320 0.974606 0.000000 3.258681 2.646581 3.615557 3.849827 4.361332 2.385333 3.147526 2.227795 3.569667 4.484877 3.747241 3.564058 4.528036 5.485586 4.238753 3.826711 1.877980 2.479465 3.126324 3.011760 3.861346 3.946982 3.561093 4.066779 0.975760 1.545377 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:.4813,1.5016,-1.7312;-.3417,1.7082,-1.2504;.4143,.5647,-1.9944;1.8203,-1.533,.7663;1.3529,-1.3894,-1.3281;-2.3746,1.2733,-.0393;.3469,-1.4885,1.9542;.258,-.4999,2.0499;-3.3063,-.107,-.0814;-4.0154,-.2994,-.7004;.3306,-1.8615,2.8405;-2.6704,-.8706,-.1239;.6178,-1.3093,-1.998;.8783,-1.8241,-2.7676;2.3717,-1.3195,-.0093;2.6052,-.3796,.1018;-1.6809,1.9819,.0303;-2.1457,2.8194,.1189;2.3826,1.5038,.1134;1.746,1.5998,-.6485;3.0692,2.1678,.0036;-1.442,-1.9985,-.1738;-.8953,-1.9591,.6333;-.8148,-1.8477,-.9049;.2527,1.1624,1.9438;1.0671,1.4195,1.4743;-.4737,1.4962,1.3844; 0.8097140 0.6497994 0.5842760 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= 3.01D-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 -688.292026343859 -688.292026344 1 6.860731820177e+02 -2.852985364957e+03 8.662920409602e+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 7.4779 165.80 0.0226 0.000 45 46 0.68838 45 48 0.11067 -688.017219681 2 Singlet-A 7.5839 163.48 0.0328 0.000 44 46 0.69335 3 Singlet-A 7.6406 162.27 0.0619 0.000 42 46 -0.10406 43 46 0.68253 4 Singlet-A 7.7419 160.15 0.0330 0.000 42 46 0.67043 5 Singlet-A 7.7908 159.14 0.0102 0.000 41 46 0.64323 41 47 -0.17770 6 Singlet-A 8.0087 154.81 0.0300 0.000 38 46 0.14577 39 46 -0.35786 40 46 0.51759 40 49 0.17786 7 Singlet-A 8.0251 154.50 0.0474 0.000 37 46 0.14498 38 48 0.13373 39 46 0.50137 39 49 -0.11514 40 46 0.38234 8 Singlet-A 8.0403 154.20 0.0479 0.000 38 46 0.61945 38 47 0.14050 39 46 0.16263 39 48 0.16152 9 Singlet-A 8.1391 152.33 0.1067 0.000 37 46 0.62034 37 47 -0.20930 39 46 -0.12073 10 Singlet-A 8.3409 148.65 0.0047 0.000 41 46 0.15802 45 47 0.64461 45 50 -0.14521 11 Singlet-A 8.4512 146.71 0.0073 0.000 44 47 0.68417 12 Singlet-A 8.5187 145.54 0.0155 0.000 41 47 0.11849 42 47 -0.30390 43 47 0.48246 44 49 -0.12289 45 48 -0.23120 13 Singlet-A 8.5275 145.39 0.0032 0.000 43 47 -0.23635 45 48 -0.33718 45 49 0.52182 14 Singlet-A 8.5469 145.06 0.0040 0.000 41 47 -0.25345 41 50 0.14745 43 47 0.19860 45 46 -0.10429 45 48 0.35773 45 49 0.40754 45 50 0.12578 15 Singlet-A 8.5842 144.43 0.0023 0.000 36 46 0.11999 42 47 -0.13010 43 47 0.11884 43 48 0.26820 43 49 -0.20669 44 48 0.52924 16 Singlet-A 8.6124 143.96 0.0017 0.000 41 46 0.10156 41 47 0.17319 42 47 -0.26764 43 47 -0.18374 43 48 0.36969 43 49 0.15695 44 48 -0.24527 44 49 -0.18104 45 48 0.21070 17 Singlet-A 8.6302 143.66 0.0221 0.000 41 46 -0.13533 41 47 -0.34650 42 47 0.14629 43 47 0.10430 43 48 0.39808 44 49 -0.16262 45 47 0.10949 45 48 -0.27786 18 Singlet-A 8.6638 143.11 0.0244 0.000 41 47 -0.23880 42 47 -0.29255 42 48 -0.18089 42 49 0.12268 43 47 -0.21954 43 48 -0.17451 43 49 0.31652 44 48 0.21196 44 49 -0.16515 19 Singlet-A 8.6856 142.75 0.0044 0.000 36 46 -0.15809 41 47 0.24253 42 47 0.36752 42 48 -0.23233 43 47 0.11273 43 49 0.36788 44 48 0.13228 20 Singlet-A 8.7311 142.00 0.0106 0.000 42 48 0.35578 42 49 0.18817 43 48 0.13463 43 49 0.29760 44 49 0.37753 PT3635.900S Thu Sep 29 21:12:30 2022 -19.14146 -19.13739 -19.13729 -19.13564 -19.12503 -19.11788 -19.11745 -19.11741 -19.11172 -1.03662 -1.03113 -1.02595 -1.02568 -1.01412 -1.00599 -1.00375 -0.99805 -0.99445 -0.55971 -0.55547 -0.55327 -0.55140 -0.53759 -0.53269 -0.52872 -0.52770 -0.52360 -0.45187 -0.43850 -0.42236 -0.41721 -0.40536 -0.38996 -0.38770 -0.38131 -0.35969 -0.33982 -0.33513 -0.33429 -0.33255 -0.32426 -0.32096 -0.31590 -0.31530 -0.31000 -0.00568 0.02313 0.03015 0.03286 0.04972 0.08533 0.08935 0.09422 0.09698 0.10470 0.10837 0.12714 0.13545 0.13882 0.14988 0.15141 0.15477 0.16117 0.17224 0.17426 0.18202 0.19718 0.20119 0.20630 0.21101 0.22149 0.22370 0.23128 0.23940 0.24053 0.24533 0.24714 0.25340 0.26399 0.26638 0.26890 0.27476 0.27599 0.28188 0.28973 0.29196 0.29455 0.30105 0.30502 0.30927 0.32237 0.33789 0.40060 0.43917 0.44020 0.44594 0.45138 0.47128 0.47585 0.49867 0.52294 0.52888 0.54301 0.54937 0.56007 0.56866 0.57099 0.57892 0.59273 0.59898 0.60833 0.61867 0.62715 0.64066 0.65347 0.66403 0.67096 0.91978 0.93335 0.94600 0.95451 0.96879 0.97414 0.97901 0.99030 0.99329 1.00796 1.02028 1.02815 1.03803 1.03983 1.05542 1.05677 1.05848 1.06540 1.07201 1.07979 1.08817 1.09629 1.10277 1.10984 1.12218 1.13182 1.16693 1.20605 1.22525 1.25855 1.26662 1.27865 1.29353 1.30450 1.30907 1.31530 1.32839 1.33501 1.35348 1.37194 1.38850 1.40402 1.40759 1.41569 1.42191 1.43424 1.45577 1.48153 1.48947 1.50528 1.51715 1.52738 1.54967 1.56299 1.56650 1.58534 1.59341 1.61819 1.63437 1.64383 1.66054 1.70823 1.72719 1.73589 1.74993 1.76536 1.76939 1.80200 1.80824 1.82051 1.83870 1.85514 2.02257 2.02582 2.02705 2.03067 2.03978 2.17321 2.20960 2.21733 2.24308 2.28672 2.30477 2.30932 2.31064 2.32561 2.36937 2.38423 2.40520 2.43016 2.47462 2.50000 2.51785 2.52768 2.53146 2.62034 2.64307 2.65505 2.66523 2.69962 2.70447 2.73387 2.74690 2.76839 2.80346 2.81857 2.84555 2.87830 3.05171 3.06564 3.07261 3.08165 3.10662 3.11460 3.12117 3.12922 3.13050 3.14077 3.14621 3.15298 3.15467 3.17802 3.18761 3.19577 3.20160 3.21709 3.29919 3.30387 3.30631 3.31272 3.31815 3.33481 3.34959 3.36066 3.37701 3.66004 3.66978 3.68723 3.68912 3.70505 3.75039 3.75530 3.76012 3.77394 3.89220 3.90022 3.90208 3.91280 3.91640 3.92766 3.93595 3.94501 3.95015 4.96703 5.00342 5.00534 5.00879 5.01422 5.02201 5.02434 5.03809 5.06777 5.37119 5.37365 5.39472 5.41083 5.42897 5.43532 5.47602 5.48161 5.49547 5.64728 5.65185 5.66444 5.66813 5.67708 5.68395 5.69928 5.72858 5.75522 49.86840 49.90202 49.91137 49.91810 49.91928 49.92693 49.94360 49.94901 49.96158 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 -0.657853 0.356463 0.356073 0.340802 0.400173 0.423451 -0.773455 0.415476 -0.705739 0.276032 0.303047 0.421780 -0.752662 0.298875 -0.632074 0.348191 -0.753308 0.296991 -0.761574 0.397985 0.310013 -0.666430 0.356351 0.349516 -0.636611 0.333601 0.354887 -0.00000 -0.4566 1.3304 -0.7932 1.6148 -54.3599 -56.4708 -56.7990 -0.8518 3.3398 0.6856 1.5166 -0.5943 -0.9224 -0.8518 3.3398 0.6856 -25.2508 34.6809 -0.5329 0.7157 42.4842 -22.0520 4.2162 -46.8330 4.8188 1.8076 -1035.6446 -797.5374 -581.4712 85.5391 85.3403 -47.7056 8.3132 -7.3722 -5.7470 -289.2951 -297.0026 -225.2793 10.7441 -10.9690 -24.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920263 RMSD=1.625e-09 PG=C01 [X(H18O9)] 0 0.3226837498 -1.3081633925 -1.8593728281 0 0.0514127185 -0.390134737 -2.0459436728 0 -0.3257509693 -1.6585415057 -1.2204668224 0 0.8915714545 -0.8838033559 2.2316030211 0 -0.3367891153 -2.1437469639 0.994957499 0 -1.0909911651 1.7000274807 -1.7073473394 0 0.3899447131 0.9394212556 2.3221575485 0 0.8746177826 1.2711728661 1.5163349856 0 -2.4927131071 1.9633283643 -0.8465547171 0 -3.3905030323 1.8979960515 -1.182230854 0 0.5945617047 1.5414721552 3.0436679525 0 -2.4407066045 1.3775697124 -0.0443699705 0 -1.1375818958 -2.1750122996 0.400567665 0 -1.5651653086 -3.0243385983 0.5453755786 0 1.0448790821 -1.7683833902 1.8506332627 0 1.7460032686 -1.6359124241 1.1863973511 0 -0.1929419178 1.4668695394 -2.064167964 0 -0.0617460466 1.9960902656 -2.8565694559 0 2.5523821358 -1.0995544011 -0.4442623971 0 1.7890436812 -1.2583531261 -1.0663354571 0 3.3401277429 -1.4728642287 -0.8498480602 0 -2.1479009141 0.3421071643 1.2306363677 0 -1.3598348191 0.618822572 1.7347755984 0 -1.9511242684 -0.5690849153 0.944852872 0 1.671779536 1.5376739678 0.0782448412 0 2.1790797628 0.7292777398 -0.1192356525 0 1.0577761285 1.636766312 -0.6736117324 Gaussian 16 29-Sep-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 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:.3227,-1.3082,-1.8594;.0514,-.3901,-2.0459;-.3258,-1.6585,-1.2205;.8916,-.8838,2.2316;-.3368,-2.1437,.995;-1.091,1.7,-1.7073;.3899,.9394,2.3222;.8746,1.2712,1.5163;-2.4927,1.9633,-.8466;-3.3905,1.898,-1.1822;.5946,1.5415,3.0437;-2.4407,1.3776,-.0444;-1.1376,-2.175,.4006;-1.5652,-3.0243,.5454;1.0449,-1.7684,1.8506;1.746,-1.6359,1.1864;-.1929,1.4669,-2.0642;-.0617,1.9961,-2.8566;2.5524,-1.0996,-.4443;1.789,-1.2584,-1.0663;3.3401,-1.4729,-.8498;-2.1479,.3421,1.2306;-1.3598,.6188,1.7348;-1.9511,-.5691,.9449;1.6718,1.5377,.0782;2.1791,.7293,-.1192;1.0578,1.6368,-.6736; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF104 gas 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 45 612.3538224768 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) -0.0257068413 0.000000 0.975281 0.000000 0.975414 1.559654 0.000000 4.152084 4.387138 3.741508 0.000000 3.046359 3.531704 2.267962 2.150725 0.000000 3.327281 2.405933 3.478884 5.110975 4.758768 0.000000 4.747774 4.578497 4.451047 1.893140 3.434462 4.359886 0.000000 4.284041 4.015898 4.184996 2.270643 3.660740 3.799956 0.997155 0.000000 4.433387 3.667410 4.237154 5.388376 4.990716 1.665868 4.404411 4.171480 0.000000 4.952346 4.222360 4.695011 6.142380 5.513711 2.367001 5.243223 5.085904 0.960715 0.000000 5.677513 5.470856 5.410167 2.574806 4.318040 5.043647 0.961723 1.576147 4.984281 5.819456 0.000000 4.259545 3.652634 3.882552 4.625791 4.231589 2.165919 3.715510 3.665855 0.994645 1.570886 4.333093 0.000000 2.826859 3.253446 1.885090 3.022809 0.997770 4.411509 3.965544 4.143679 4.529631 4.916330 4.878377 3.810111 0.000000 3.506001 4.033273 2.553380 3.668898 1.576856 5.255401 4.763486 5.034553 5.260669 5.526831 5.634937 4.526717 0.961848 0.000000 3.807560 4.250865 3.364870 0.975255 1.667959 5.408423 2.825505 3.062621 5.806467 6.504861 3.547007 5.063335 2.651636 3.177019 0.000000 3.377865 3.856375 3.175795 1.545373 2.152340 5.248885 3.124290 3.052756 5.920654 6.669528 3.856299 5.303245 3.036976 3.647256 0.974850 0.000000 2.829950 1.873101 3.240010 5.015524 4.734500 0.994070 4.456210 3.741388 2.649151 3.344859 5.168725 3.023244 4.497841 5.372492 5.227306 4.894174 0.000000 3.472791 2.522695 4.012837 5.923859 5.661110 1.570895 5.304695 4.530406 3.154494 3.727419 5.954009 3.735035 5.400413 6.248056 6.128102 5.727563 0.961866 0.000000 2.649077 3.053442 3.032921 3.156754 3.392492 4.765208 4.060374 3.504167 5.915748 6.696849 4.793093 5.588112 3.935249 4.651707 2.826030 1.896570 4.092362 4.715497 0.000000 1.667813 2.175499 2.157838 3.438334 3.090634 4.178219 4.274292 3.728923 5.362926 6.066603 5.114483 5.087562 3.399589 4.119106 3.053296 2.284559 3.514367 4.149911 0.997435 0.000000 3.186100 3.663140 3.689241 3.979669 4.168106 5.517007 4.958258 4.382614 6.769746 7.534890 5.637714 6.495523 4.701748 5.330631 3.556416 2.591161 4.753860 5.256741 0.961459 1.580741 0.000000 4.286647 4.013619 3.651128 3.426833 3.084662 3.404813 2.826458 3.174966 2.657438 3.128383 3.499523 1.668400 2.836485 3.484555 3.877165 4.367723 3.992830 4.877802 5.193875 4.830847 6.143370 0.000000 4.411581 4.159742 3.871586 2.752009 3.037391 3.617940 1.873374 2.337960 3.123200 3.777410 2.526687 2.215703 3.104033 3.837897 3.390402 3.876955 4.063594 4.966120 4.796506 4.613615 5.757176 0.975590 0.000000 3.685122 3.603754 2.918452 3.136191 2.255693 3.594839 3.106954 3.420228 3.148901 3.561290 3.916630 2.237793 1.880718 2.517304 3.351834 3.855544 4.036152 4.959908 4.742637 4.302188 5.659957 0.975020 1.544256 0.000000 3.697731 3.294573 3.986549 3.333051 4.292735 3.293569 2.652574 1.665711 4.287124 5.229277 3.155019 4.117428 4.666952 5.613197 3.803207 3.362315 2.841150 3.439243 2.829037 3.023505 3.564840 4.165014 3.574782 4.279588 0.000000 3.259670 3.080950 3.631607 3.128282 3.978102 3.762688 3.034067 2.161102 4.886463 5.789310 3.629644 4.665653 4.439070 5.343287 3.377145 2.736121 3.154884 3.757541 1.894630 2.236024 2.594466 4.549156 3.996683 4.458320 0.974606 0.000000 3.258681 2.646581 3.615557 3.849827 4.361332 2.385333 3.147526 2.227795 3.569667 4.484877 3.747241 3.564058 4.528036 5.485586 4.238753 3.826711 1.877980 2.479465 3.126324 3.011760 3.861346 3.946982 3.561093 4.066779 0.975760 1.545377 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:.4813,1.5016,-1.7312;-.3417,1.7082,-1.2504;.4143,.5647,-1.9944;1.8203,-1.533,.7663;1.3529,-1.3894,-1.3281;-2.3746,1.2733,-.0393;.3469,-1.4885,1.9542;.258,-.4999,2.0499;-3.3063,-.107,-.0814;-4.0154,-.2994,-.7004;.3306,-1.8615,2.8405;-2.6704,-.8706,-.1239;.6178,-1.3093,-1.998;.8783,-1.8241,-2.7676;2.3717,-1.3195,-.0093;2.6052,-.3796,.1018;-1.6809,1.9819,.0303;-2.1457,2.8194,.1189;2.3826,1.5038,.1134;1.746,1.5998,-.6485;3.0692,2.1678,.0036;-1.442,-1.9985,-.1738;-.8953,-1.9591,.6333;-.8148,-1.8477,-.9049;.2527,1.1624,1.9438;1.0671,1.4195,1.4743;-.4737,1.4962,1.3844; 0.8097140 0.6497994 0.5842760 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= 1.85D-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 -688.299373209737 -688.318798079005 -0.019424869269 -688.318917869693 -0.000119790688 -688.318986701244 -0.000068831551 -688.318998987694 -0.000012286450 -688.318999466089 -0.000000478394 -688.318999525849 -0.000000059760 -688.318999533098 -0.000000007250 -688.318999533122 -0.000000000024 -688.318999533 9 6.859984031323e+02 -2.853095526963e+03 8.664500086619e+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. PT1172S Thu Sep 29 21:14:57 2022 -19.13968 -19.13553 -19.13548 -19.13405 -19.12415 -19.11722 -19.11659 -19.11647 -19.11115 -1.03417 -1.02865 -1.02335 -1.02321 -1.01200 -1.00382 -1.00150 -0.99580 -0.99242 -0.55713 -0.55258 -0.55044 -0.54876 -0.53537 -0.53048 -0.52668 -0.52566 -0.52184 -0.45085 -0.43752 -0.42131 -0.41600 -0.40482 -0.38940 -0.38703 -0.38091 -0.35946 -0.33872 -0.33386 -0.33308 -0.33151 -0.32373 -0.32045 -0.31566 -0.31483 -0.30995 -0.00582 0.02229 0.02915 0.03163 0.04896 0.08452 0.08847 0.09400 0.09621 0.10499 0.10885 0.12694 0.13471 0.13788 0.14864 0.15007 0.15354 0.15997 0.17071 0.17340 0.18081 0.19419 0.19975 0.20370 0.20733 0.21789 0.22044 0.22747 0.23600 0.23732 0.24215 0.24340 0.25040 0.26028 0.26419 0.26622 0.27217 0.27228 0.27786 0.28698 0.28859 0.29161 0.29540 0.30077 0.30463 0.31554 0.33192 0.37869 0.40682 0.42383 0.43099 0.44161 0.45067 0.45257 0.46869 0.48513 0.50003 0.50347 0.50975 0.51709 0.52240 0.52539 0.53672 0.54310 0.55125 0.55328 0.55862 0.57239 0.57939 0.58588 0.59864 0.60930 0.61338 0.64529 0.64774 0.66067 0.66649 0.67423 0.68399 0.68803 0.70923 0.71151 0.71328 0.74058 0.75727 0.76941 0.78496 0.80355 0.80954 0.82337 0.83343 0.83531 0.83997 0.84514 0.85782 0.86464 0.86861 0.87284 0.88468 0.89267 0.89804 0.91274 0.91854 0.92698 0.93050 0.93610 0.94541 0.95316 0.95617 0.96394 0.97723 0.97836 0.98297 0.98588 1.00550 1.01412 1.01876 1.02668 1.03102 1.03978 1.04536 1.05550 1.06105 1.06911 1.07842 1.08350 1.09126 1.10439 1.11022 1.11903 1.12153 1.12711 1.14092 1.15910 1.16324 1.17205 1.18230 1.19048 1.19305 1.19791 1.21707 1.23040 1.23723 1.24202 1.24632 1.26823 1.27408 1.27892 1.28190 1.32465 1.32780 1.34292 1.35592 1.37519 1.38469 1.39704 1.40398 1.40719 1.41839 1.42469 1.44191 1.44545 1.45424 1.46345 1.48318 1.49169 1.49894 1.51398 1.52257 1.53288 1.54269 1.55810 1.56464 1.58154 1.59678 1.61569 1.63505 1.65632 1.69043 1.69262 1.70514 1.71837 1.73946 1.76060 1.77194 1.81062 1.84247 1.86743 1.87466 1.93332 1.96035 2.01475 2.03425 2.06687 2.07196 2.08096 2.09625 2.13917 2.15183 2.18136 2.19451 2.21777 2.22896 2.26056 2.26963 2.30144 2.30703 2.68573 2.70349 2.71243 2.72352 2.73835 2.74723 2.76357 2.77132 2.80177 2.82469 2.83621 2.86716 2.88380 2.90634 2.93761 2.99460 3.00531 3.02986 3.08674 3.11410 3.13303 3.16355 3.17627 3.18380 3.20045 3.20807 3.22214 3.23150 3.24860 3.25922 3.28562 3.30991 3.31897 3.32961 3.34551 3.36416 3.38243 3.38756 3.39673 3.40550 3.41670 3.42500 3.42647 3.42876 3.44412 3.44844 3.45562 3.45957 3.46545 3.48156 3.48699 3.49895 3.50319 3.51345 3.51855 3.52820 3.53005 3.54047 3.56015 3.57668 3.58687 3.60371 3.60686 3.80044 3.80942 3.81744 3.82301 3.83660 3.89079 3.89939 3.94966 3.98151 3.99542 4.01415 4.04147 4.04850 4.06907 4.10592 4.13537 4.13884 4.14552 4.16258 4.17237 4.18551 4.19848 4.20607 4.24251 4.26548 4.27697 4.31375 4.32181 4.33574 4.34500 4.35492 4.35959 4.37347 4.38390 4.39058 4.41513 4.63013 4.63521 4.64195 4.64556 4.65552 4.70559 4.71664 4.74981 4.75764 4.83216 4.83457 4.84096 4.85005 4.86551 4.87371 4.88160 4.89307 4.91053 5.07648 5.08731 5.10111 5.10332 5.11506 5.12627 5.13865 5.14882 5.15713 5.17048 5.17411 5.19656 5.20601 5.22009 5.23837 5.24383 5.24767 5.25398 5.26289 5.27331 5.28447 5.29196 5.30760 5.32830 5.33675 5.34098 5.34849 5.37698 5.38378 5.39073 5.39283 5.39691 5.41056 5.41910 5.43317 5.44814 5.46440 5.47034 5.47938 5.48574 5.50745 5.51317 5.52127 5.53335 5.53814 5.55541 5.56510 5.57113 5.58637 5.58798 5.59571 5.60361 5.60800 5.60929 5.62088 5.64874 5.65329 5.66704 5.70941 5.72839 5.74808 5.75353 5.75937 5.78076 5.79376 5.81093 5.81456 5.85042 5.86367 5.88155 5.89001 5.90097 6.91278 6.92266 6.92930 6.93942 6.97091 6.99748 7.00581 7.01206 7.01696 7.02535 7.03556 7.05827 7.06452 7.06799 7.10403 7.12172 7.12780 7.18727 14.34743 14.35486 14.36104 14.36503 14.37572 14.39207 14.39524 14.40278 14.40856 14.41555 14.42188 14.42376 14.42707 14.43273 14.43554 14.44021 14.44299 14.44992 14.45790 14.46233 14.47061 14.48125 14.48944 14.49665 14.50302 14.50672 14.51114 14.66037 14.66233 14.66712 14.67156 14.67952 14.69040 14.69612 14.70059 14.71511 15.03438 15.03742 15.04048 15.04268 15.05540 15.07512 15.08344 15.08696 15.09225 50.00114 50.01967 50.02063 50.03103 50.03363 50.06574 50.07756 50.08081 50.10252 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 -0.699659 0.359803 0.351832 0.334004 0.475250 0.467663 -0.752325 0.486501 -0.730425 0.230103 0.263786 0.490722 -0.747518 0.259655 -0.661952 0.328627 -0.711841 0.246875 -0.728378 0.462185 0.265992 -0.719617 0.357449 0.366056 -0.690999 0.331303 0.364908 -0.00000 -0.4335 1.2525 -0.7336 1.5148 -53.9158 -55.9723 -56.3086 -0.8338 3.0935 0.6667 1.4831 -0.5734 -0.9097 -0.8338 3.0935 0.6667 -24.3187 33.2643 -0.4660 0.7916 40.8919 -20.9940 4.1686 -45.2020 4.5605 1.6342 -1029.0506 -793.7853 -577.0018 82.0904 81.5893 -46.5967 6.5043 -7.7834 -5.1221 -287.3244 -296.7848 -223.2365 11.4793 -10.8730 -23.5524 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 29-Sep-2022 0 Single Point 9Agua-solo CONF104 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3189995 RMSD=5.955e-09 Dipole=-0.0046061,-0.0098527,-0.5958838 Quadrupole=1.63512,-1.823669,0.188549,0.1670689,1.5711649,-1.1546027 PG=C01 [X(H18O9)] 0 0.3226837498 -1.3081633925 -1.8593728281 0 0.0514127185 -0.390134737 -2.0459436728 0 -0.3257509693 -1.6585415057 -1.2204668224 0 0.8915714545 -0.8838033559 2.2316030211 0 -0.3367891153 -2.1437469639 0.994957499 0 -1.0909911651 1.7000274807 -1.7073473394 0 0.3899447131 0.9394212556 2.3221575485 0 0.8746177826 1.2711728661 1.5163349856 0 -2.4927131071 1.9633283643 -0.8465547171 0 -3.3905030323 1.8979960515 -1.182230854 0 0.5945617047 1.5414721552 3.0436679525 0 -2.4407066045 1.3775697124 -0.0443699705 0 -1.1375818958 -2.1750122996 0.400567665 0 -1.5651653086 -3.0243385983 0.5453755786 0 1.0448790821 -1.7683833902 1.8506332627 0 1.7460032686 -1.6359124241 1.1863973511 0 -0.1929419178 1.4668695394 -2.064167964 0 -0.0617460466 1.9960902656 -2.8565694559 0 2.5523821358 -1.0995544011 -0.4442623971 0 1.7890436812 -1.2583531261 -1.0663354571 0 3.3401277429 -1.4728642287 -0.8498480602 0 -2.1479009141 0.3421071643 1.2306363677 0 -1.3598348191 0.618822572 1.7347755984 0 -1.9511242684 -0.5690849153 0.944852872 0 1.671779536 1.5376739678 0.0782448412 0 2.1790797628 0.7292777398 -0.1192356525 0 1.0577761285 1.636766312 -0.6736117324