Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF6 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:2.7014,.4714,.4177;2.1601,1.0995,-.1352;3.5787,.8483,.4977;-3.3744,1.5811,-.5586;-2.524,-.5438,-.4216;2.2986,-1.1549,-.4661;1.0459,1.9561,-.9869;.6591,1.2842,-1.5764;-.8031,2.0295,1.1768;-.8494,2.7611,1.7954;.3585,2.1486,-.3273;-.3079,1.2934,1.6503;-2.0337,-1.3281,-.7471;-1.4432,-.9915,-1.4408;-3.1272,1.0023,.1642;-2.3461,1.4185,.5809;1.7639,-1.8295,-.9188;1.1551,-2.1559,-.2333;.1205,-.3446,-2.3285;.2269,-.4938,-3.2696;.7738,-.9463,-1.8717;-.3001,-2.1554,.9886;-1.0301,-1.8628,.3626;-.6037,-2.96,1.4121;.5795,.1302,2.2753;1.4428,.2167,1.8379;.2283,-.7262,1.9617; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211439/Gau-38021.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211439/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF6/ #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 CONF6 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 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9966 0.9582 1.8943 1.9146 1.6434 0.9583 0.9805 1.76 0.9725 0.9739 0.9719 1.8731 0.9592 1.9042 1.0056 1.7633 1.5909 0.9712 1.5889 1.911 0.9783 0.9731 1.6335 1.9002 0.9589 0.9987 1.0051 0.9586 1.8079 0.9717 0.9773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 2 2 2 3 3 6 1 2 2 8 7 10 10 10 11 11 12 7 5 5 14 13 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 8 9 9 9 9 9 9 11 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 19 11 12 16 12 16 16 9 14 23 23 19 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 107.1993 99.5987 97.9557 124.8387 126.3217 95.2832 158.3636 102.9027 103.3607 105.462 163.1579 119.4169 106.1642 116.1014 96.7404 106.7716 109.6579 162.7684 105.304 110.6881 103.3834 161.1992 111.5879 105.6779 103.9979 104.4074 103.2854 102.3029 158.7383 110.0702 119.8409 98.758 119.6046 96.8242 106.4082 98.9584 121.7639 97.0381 106.8238 108.5056 121.2166 104.6948 108.3163 104.6446 158.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 9 17 13 22 1 13 9 9 17 13 22 2 5 12 16 21 23 27 2 5 12 16 21 23 27 7 15 25 15 19 22 25 7 15 25 15 19 22 25 12 1 2 14 2 2 4 12 1 2 14 2 2 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.7417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.1914 174.217 171.9908 174.5911 173.6598 174.1654 187.3027 177.5695 180.8009 181.119 186.7136 183.931 192.7245 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 6 6 26 26 2 3 26 2 3 6 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 2 11 2 8 7 7 7 10 12 16 5 23 5 5 5 14 14 14 13 13 13 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 6 6 7 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 7 7 7 7 7 7 6 6 6 26 26 26 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 8 8 11 11 19 19 19 11 11 11 14 14 22 22 22 22 22 22 19 19 19 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 17 17 17 25 25 25 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 19 19 9 9 14 20 21 7 7 7 19 19 18 24 27 18 24 27 8 20 21 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 1 132.7731 -118.9523 0.6556 108.9302 -95.0026 13.2719 -40.9212 -159.8088 58.0889 33.0954 151.3448 -67.3914 81.9338 -162.3645 -54.2975 61.4042 -156.6638 -40.962 -102.2988 147.4115 20.0933 -90.1964 129.3802 19.0905 43.813 -67.9089 151.7918 40.0699 -67.1115 39.5493 20.848 -87.1711 -30.216 77.4714 79.1784 -136.1415 -21.441 126.5893 13.7305 -99.1875 97.9062 -18.2999 -127.6858 105.7825 -28.7561 -16.4527 -142.9843 82.4771 -63.4084 151.8161 38.5374 71.6977 -35.6918 -7.058 -117.7023 118.1425 100.0989 -10.5454 -134.7006 50.6495 166.8953 -59.4236 99.5777 -7.9845 -0.7211 -108.2833 -126.5574 125.8805 -43.5849 70.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.2909434187 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= 2.47D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 17 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00196 0.00343 0.00495 0.00550 0.00651 0.00716 0.00752 0.01281 0.01348 0.01606 0.01985 0.02180 0.02341 0.02423 0.02687 0.02914 0.03445 0.03546 0.03784 0.04071 0.04285 0.04429 0.04589 0.04701 0.04860 0.05078 0.05222 0.05402 0.05463 0.05603 0.05760 0.05832 0.06029 0.06314 0.06458 0.06648 0.06905 0.06989 0.07207 0.07342 0.07807 0.07962 0.08271 0.08399 0.08830 0.09074 0.09431 0.09883 0.10319 0.11574 0.12665 0.13531 0.14196 0.15456 0.16733 0.18824 0.39658 0.41549 0.43157 0.44773 0.45437 0.46659 0.48627 0.49152 0.50375 0.50492 0.50747 0.52316 0.53429 0.55682 0.55737 0.55820 0.55836 0.58108 -1.83369486e-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 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 1.88276 1.81683 3.57179 3.58302 3.17502 1.81600 1.85025 3.38885 1.84148 1.84411 1.84083 3.55794 1.81831 3.60858 1.89354 3.38734 3.10072 1.84101 3.09498 3.57624 1.85176 1.84341 3.16230 3.56820 1.81771 1.88497 1.89292 1.81733 3.47315 1.84118 1.84772 1.87904 1.74237 1.69958 2.20772 2.23986 1.58715 2.76515 1.85502 1.86412 1.85450 2.82779 2.12874 1.85639 2.06037 1.66391 1.80236 1.90535 2.82129 1.84812 1.98202 1.86198 2.81720 2.14555 1.86309 1.86438 1.83342 1.85169 1.84381 2.77667 1.80588 2.14426 1.72637 2.12189 1.70532 1.86888 1.72878 2.17391 1.61881 1.87108 1.85702 2.15428 1.86738 1.95977 1.83637 2.77601 2.98216 2.96161 3.01325 2.95637 3.01150 2.98140 3.04691 3.31358 3.16929 3.17838 3.07172 3.30713 3.19982 3.36608 2.30075 -2.04643 -0.04858 1.88742 -1.63734 0.29866 -0.59719 -2.70456 1.10720 0.45096 2.53661 -1.29503 1.10428 -2.88292 -1.32888 0.96711 -3.05665 -0.76067 -1.73532 2.56898 0.43574 -1.54315 2.25744 0.27855 1.00107 -1.12362 2.97658 0.85188 -1.29958 0.64825 0.24618 -1.73497 -0.37536 1.59952 1.55579 -2.23650 -0.19311 1.96934 -0.00407 -1.94404 1.88772 -0.22898 -2.21544 1.79631 -0.57878 -0.21935 -2.49078 1.41731 -1.25975 2.52192 0.50546 1.35724 -0.59620 -0.19732 -2.00865 2.05538 1.71031 -0.10102 -2.32017 0.76925 2.83321 -1.09983 1.78821 -0.15753 0.05857 -1.88717 -2.13474 2.20270 -0.71013 1.37744 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 0.00000 0.00046 0.00061 -0.00036 0.00001 -0.00003 0.00046 -0.00002 -0.00004 -0.00003 0.00062 -0.00000 0.00050 -0.00000 0.00066 0.00008 -0.00005 0.00018 0.00107 -0.00005 -0.00004 0.00006 0.00076 -0.00000 -0.00000 -0.00001 0.00001 0.00115 -0.00002 -0.00005 0.00007 -0.00002 -0.00019 -0.00004 -0.00018 0.00033 0.00007 0.00008 -0.00003 0.00027 0.00011 -0.00001 0.00008 0.00036 0.00022 -0.00050 -0.00019 0.00013 0.00003 -0.00019 -0.00008 0.00008 0.00020 0.00000 -0.00013 0.00002 0.00011 0.00002 0.00012 -0.00050 0.00018 0.00006 0.00003 0.00019 0.00012 -0.00005 -0.00005 0.00010 -0.00007 -0.00004 0.00009 0.00008 -0.00042 -0.00000 0.00008 0.00015 0.00009 -0.00056 0.00037 -0.00038 0.00009 0.00031 0.00016 -0.00012 -0.00015 -0.00004 0.00033 0.00007 -0.00012 -0.00025 0.00007 -0.00017 0.00015 -0.00049 -0.00017 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2.30043 -2.04635 -0.04880 1.88761 -1.63794 0.29848 -0.59739 -2.70482 1.10688 0.45192 2.53743 -1.29404 1.10375 -2.88330 -1.32915 0.96698 -3.05693 -0.76080 -1.73501 2.56955 0.43601 -1.54262 2.25714 0.27851 1.00107 -1.12365 2.97660 0.85187 -1.29908 0.64899 0.24638 -1.73496 -0.37477 1.60044 1.55570 -2.23721 -0.19339 1.96862 -0.00497 -1.94481 1.88845 -0.22818 -2.21542 1.79653 -0.57864 -0.21935 -2.49058 1.41743 -1.26040 2.52181 0.50489 1.35663 -0.59709 -0.19761 -2.00835 2.05542 1.71009 -0.10064 -2.32006 0.76974 2.83360 -1.09936 1.78817 -0.15741 0.05855 -1.88702 -2.13484 2.20277 -0.71102 1.37620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001378 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.807183e-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 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9963 0.9614 1.8901 1.896 1.6801 0.961 0.9791 1.7933 0.9745 0.9759 0.9741 1.8828 0.9622 1.9096 1.002 1.7925 1.6408 0.9742 1.6378 1.8925 0.9799 0.9755 1.6734 1.8882 0.9619 0.9975 1.0017 0.9617 1.8379 0.9743 0.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 2 2 2 3 3 6 1 2 2 8 7 10 10 10 11 11 12 7 5 5 14 13 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 8 9 9 9 9 9 9 11 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 19 11 12 16 12 16 16 9 14 23 23 19 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 107.6612 99.8307 97.3788 126.4928 128.3343 90.9369 158.4315 106.2847 106.806 106.2548 162.0202 121.9678 106.3634 118.0504 95.3352 103.2677 109.1688 161.6481 105.8892 113.5615 106.6836 161.4138 122.9311 106.747 106.8213 105.0474 106.0938 105.6428 159.0917 103.4694 122.8571 98.9137 121.5755 97.7078 107.0789 99.0518 124.5559 92.7509 107.2052 106.3994 123.4312 106.9928 112.2867 105.216 159.0535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 13 9 9 17 13 22 1 13 9 9 17 13 2 5 12 16 21 23 27 2 5 12 16 21 23 7 15 25 15 19 22 25 7 15 25 15 19 22 12 1 2 14 2 2 4 12 1 2 14 2 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.8653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.688 172.6467 169.3875 172.5462 170.8214 174.575 189.8544 181.5868 182.1077 175.9968 189.4845 183.3361 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 3 3 6 6 26 26 2 3 26 2 3 6 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 2 11 2 8 7 7 7 10 12 16 5 23 5 5 5 14 14 14 13 13 13 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 6 6 7 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 7 7 7 7 7 7 6 6 6 26 26 26 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 8 8 11 11 19 19 19 11 11 11 14 14 22 22 22 22 22 22 19 19 19 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 8 11 8 11 8 11 17 17 17 25 25 25 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 19 19 9 9 14 20 21 7 7 7 19 19 18 24 27 18 24 27 8 20 21 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 131.8234 -117.252 -2.7835 108.141 -93.8126 17.112 -34.2165 -154.9597 63.4377 25.8383 145.337 -74.1999 63.2706 -165.1791 -76.1392 55.4111 -175.1333 -43.583 -99.4265 147.1916 24.9659 -88.4159 129.3416 15.9598 57.3571 -64.379 170.5453 48.8093 -74.4605 37.142 14.1051 -99.4064 -21.5065 91.646 89.1401 -128.1419 -11.0646 112.8346 -0.2331 -111.3852 108.1583 -13.1195 -126.9353 102.9212 -33.1617 -12.5678 -142.7114 81.2057 -72.1786 144.4954 28.9609 77.7642 -34.1595 -11.3057 -115.0871 117.7647 97.9935 -5.7879 -132.9361 44.0748 162.3307 -63.0155 102.4569 -9.0258 3.3557 -108.127 -122.3118 126.2055 -40.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262830094 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 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0.6661045 0.5837245 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= 3.02D-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 2.06037209e-01 5.76917371e-01 -4.26579505e-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 -0.001880697 -0.003318688 0.001325917 0.000727994 0.001978845 -0.000864122 0.003312689 0.001109473 0.000453067 -0.001908311 0.002664676 -0.002109925 -0.001304548 0.000870469 0.000014677 0.002121528 0.001171998 0.002021421 0.001972556 0.000198926 0.000109382 -0.002007788 -0.001182302 -0.002215598 0.000018665 -0.000294912 -0.002901437 -0.000477256 0.002688902 0.002162404 -0.003064602 0.001153354 0.001435282 0.000014612 0.000423543 0.001298214 -0.000517896 -0.001390809 0.000538244 0.001297403 0.001512608 -0.002738181 -0.001302336 -0.003293208 0.000648435 0.001968229 0.002017700 0.000923698 -0.000316473 -0.000022724 -0.001440688 -0.001025312 -0.001423997 0.002671757 -0.001937503 0.001701407 0.001985175 -0.000006662 -0.000290527 -0.003544051 0.001146020 -0.001257657 -0.000969824 0.002813132 0.001537605 -0.000203852 -0.001039733 -0.001288619 0.000118908 -0.000907335 -0.002915301 0.001677049 -0.000750857 0.000607174 0.000766969 0.003127192 -0.000500198 -0.000961908 -0.000072710 -0.002457735 -0.000201015 0.003544051 0.001685263 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.291434059569 -688.291434734357 -0.000000674788 -688.291434720681 0.000000013676 -688.291434755729 -0.000000035048 -688.291434756216 -0.000000000486 -688.291434756246 -0.000000000030 -688.291434756244 0.000000000002 -688.291434756 7 6.860734902259e+02 -2.854200195737e+03 8.668701496275e+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) PT6326.200S Thu Sep 29 23:17:33 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.777619 0.413535 0.305355 0.261010 0.421790 0.345848 -0.660731 0.358895 -0.763329 0.289271 0.351398 0.423736 -0.695421 0.329474 -0.664353 0.390507 -0.615138 0.331856 -0.751498 0.292971 0.409283 -0.794072 0.428620 0.302305 -0.631343 0.332491 0.365161 -0.00000 -19.14162 -19.13933 -19.13776 -19.13424 -19.12831 -19.11970 -19.11860 -19.11782 -19.11036 -1.03775 -1.03136 -1.02735 -1.02382 -1.01714 -1.00742 -1.00431 -0.99959 -0.99316 -0.55789 -0.55719 -0.55423 -0.54968 -0.54425 -0.53272 -0.52921 -0.52739 -0.52387 -0.45489 -0.43730 -0.42295 -0.41854 -0.40425 -0.39011 -0.38585 -0.38214 -0.35941 -0.34121 -0.33841 -0.33572 -0.33299 -0.32256 -0.32183 -0.31697 -0.31634 -0.31114 -0.00667 0.02211 0.02898 0.03348 0.04843 0.08401 0.08853 0.09210 0.09907 0.10458 0.11214 0.12405 0.13493 0.14053 0.14479 0.14949 0.15746 0.15981 0.17007 0.17464 0.18519 0.19175 0.20387 0.20767 0.20999 0.22063 0.22684 0.23500 0.23621 0.24206 0.24375 0.24924 0.25474 0.25688 0.26282 0.26846 0.27270 0.27836 0.28210 0.28602 0.29420 0.29523 0.29972 0.30522 0.31801 0.32477 0.32660 0.40325 0.42094 0.43964 0.44810 0.44926 0.46370 0.49370 0.50081 0.51978 0.53083 0.53736 0.54456 0.55459 0.56841 0.57268 0.57757 0.59392 0.59843 0.60274 0.61720 0.63307 0.65007 0.65542 0.65767 0.67541 0.91210 0.93077 0.93980 0.95418 0.95624 0.98266 0.99253 0.99339 1.00457 1.01425 1.01866 1.02391 1.03772 1.04634 1.05075 1.05209 1.05621 1.06142 1.07085 1.08041 1.08215 1.09617 1.10598 1.11132 1.12127 1.12468 1.17231 1.20976 1.24212 1.25951 1.26900 1.27628 1.28852 1.29277 1.30421 1.31062 1.32885 1.33834 1.35729 1.36617 1.37456 1.39395 1.40824 1.42644 1.43728 1.45370 1.46791 1.47021 1.47824 1.48639 1.50227 1.51458 1.51754 1.53339 1.56804 1.58982 1.60076 1.61164 1.64358 1.65762 1.69316 1.71085 1.72477 1.73701 1.74540 1.75277 1.78772 1.79923 1.80534 1.82257 1.82538 1.84005 2.01049 2.02266 2.02989 2.03366 2.04336 2.15492 2.20471 2.23782 2.26194 2.27888 2.29399 2.31051 2.32740 2.33275 2.36716 2.39763 2.41279 2.43330 2.47720 2.49692 2.51989 2.52650 2.53875 2.62415 2.64889 2.66865 2.67516 2.68186 2.71048 2.72614 2.75774 2.76716 2.79242 2.80043 2.85301 2.90032 3.05201 3.06548 3.06960 3.07390 3.09843 3.10855 3.11780 3.12207 3.13527 3.14035 3.14832 3.16047 3.16276 3.17283 3.18994 3.21246 3.21975 3.23588 3.28082 3.29736 3.30380 3.30898 3.31900 3.32496 3.33761 3.33987 3.38389 3.66584 3.67282 3.67942 3.68825 3.71274 3.74887 3.75005 3.75744 3.76953 3.89467 3.89839 3.90576 3.91075 3.91730 3.92213 3.93796 3.94111 3.94287 4.97590 4.99899 5.00234 5.01371 5.01641 5.02889 5.03627 5.04762 5.07463 5.37053 5.37786 5.39248 5.40025 5.40638 5.42925 5.44844 5.46985 5.55286 5.64170 5.64646 5.65655 5.66241 5.67076 5.67620 5.69674 5.72645 5.75052 49.87062 49.89605 49.90682 49.91503 49.91730 49.92609 49.94327 49.96073 49.96202 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 -0.761733 0.398349 0.310938 0.270537 0.406612 0.344436 -0.659511 0.356806 -0.737232 0.289402 0.348884 0.410879 -0.690648 0.337637 -0.672303 0.382429 -0.632022 0.339710 -0.744682 0.297097 0.404708 -0.778532 0.414467 0.307320 -0.641407 0.331679 0.366181 -0.00000 -3.91918164e-02 6.54491424e-01 -3.91153488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0996 1.6636 -0.9942 1.9406 -56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758 -0.2379 0.8163 -0.5785 -1.8665 3.2517 0.3758 -5.1989 33.7426 -4.9174 0.3701 48.1306 -24.2479 -2.7113 -46.0473 8.3667 4.8455 -1059.3707 -812.7231 -596.2408 61.7010 90.8887 -45.6509 7.1811 -8.9237 -3.6020 -307.3362 -277.4953 -219.2573 1.8567 -17.4541 -23.8602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2914348 2.841E-9 1.534E-5 -1.0096141,1.3770061,-0.367392,-1.8869452,1.7036855,0.3903222 C01 [X(H18O9)] 0.1679739 0.7427544 -0.0547427 0.000026115 -0.000036521 -0.000019735 -0.000029792 0.000006995 -0.000010056 -0.000004040 -0.000007560 0.000009226 0.000002070 -0.000007146 0.000000177 -0.000013126 0.000022779 -0.000000011 0.000013812 0.000028643 -0.000006953 -0.000021368 -0.000005494 0.000014043 0.000017819 -0.000015309 -0.000026533 -0.000003523 0.000020937 0.000004071 0.000006278 -0.000002093 -0.000001314 0.000004416 -0.000024656 0.000021440 0.000012177 -0.000002609 -0.000002241 0.000009828 -0.000003168 -0.000002775 -0.000007252 0.000010562 0.000017004 0.000007249 -0.000003368 -0.000000314 0.000000775 -0.000008081 -0.000010170 -0.000010824 0.000006826 0.000017926 -0.000014210 0.000006010 -0.000016617 0.000012846 -0.000008699 -0.000007063 -0.000011097 0.000008598 0.000003650 0.000007112 -0.000000160 -0.000003297 -0.000012151 -0.000019463 0.000006429 0.000009088 0.000001001 0.000000881 0.000008668 0.000001758 -0.000001985 -0.000005939 -0.000044376 -0.000004737 -0.000013561 0.000063752 0.000019582 0.000008631 0.000010843 -0.000000627 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7478,.4931,.4334;2.2015,1.1097,-.127;3.6245,.8779,.5207;-3.6439,1.6591,-.3226;-2.4912,-.4987,-.4906;2.3201,-1.1544,-.3885;.9963,1.901,-.9897;.6147,1.239,-1.5968;-.8138,2.1081,1.2028;-.8233,2.8388,1.8287;.2938,2.1236,-.3527;-.3298,1.3558,1.6543;-1.9798,-1.2752,-.7974;-1.3869,-.9449,-1.4963;-3.1441,1.0235,.1967;-2.3853,1.5088,.5827;1.7834,-1.8257,-.8477;1.1732,-2.1697,-.1688;.1767,-.4003,-2.4127;.2907,-.5616,-3.3541;.8242,-.989,-1.9341;-.313,-2.241,.9938;-1.0235,-1.9285,.3606;-.6389,-3.0423,1.414;.5831,.1116,2.2119;1.4573,.1877,1.7884;.2363,-.7581,1.9303; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF6 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:2.7478,.4931,.4334;2.2015,1.1097,-.127;3.6245,.8779,.5207;-3.6439,1.6591,-.3226;-2.4912,-.4987,-.4906;2.3201,-1.1544,-.3885;.9963,1.901,-.9897;.6147,1.239,-1.5968;-.8138,2.1081,1.2028;-.8233,2.8388,1.8287;.2938,2.1236,-.3527;-.3298,1.3558,1.6543;-1.9798,-1.2752,-.7974;-1.3869,-.9449,-1.4963;-3.1441,1.0235,.1967;-2.3853,1.5088,.5827;1.7834,-1.8257,-.8477;1.1732,-2.1697,-.1688;.1767,-.4003,-2.4127;.2907,-.5616,-3.3541;.8242,-.989,-1.9341;-.313,-2.241,.9938;-1.0235,-1.9285,.3606;-.6389,-3.0423,1.414;.5831,.1116,2.2119;1.4573,.1877,1.7884;.2363,-.7581,1.9303; Optimization 9Agua-solo CONF6 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/CONF6/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 1 2 4 5 5 6 7 7 8 9 9 9 9 12 13 13 14 15 17 17 18 19 19 22 22 22 25 25 2 3 6 26 7 15 13 15 17 8 11 19 10 11 12 16 25 14 23 19 16 18 21 22 20 21 23 24 27 26 27 0.9963 0.9614 1.8901 1.896 1.6801 0.961 0.9791 1.7933 0.9745 0.9759 0.9741 1.8828 0.9622 1.9096 1.002 1.7925 1.6408 0.9742 1.6378 1.8925 0.9799 0.9755 1.6734 1.8882 0.9619 0.9975 1.0017 0.9617 1.8379 0.9743 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A45 2 2 2 3 3 6 1 2 2 8 7 10 10 10 11 11 12 7 5 5 14 13 4 4 5 6 6 18 17 8 8 8 14 14 20 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 1 6 7 7 7 8 9 9 9 9 9 9 11 13 13 13 14 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 6 26 6 26 26 17 8 11 11 19 11 12 16 12 16 16 9 14 23 23 19 5 16 16 18 21 21 22 14 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 107.6612 99.8307 97.3788 126.4928 128.3343 90.9369 158.4315 106.2847 106.806 106.2548 162.0202 121.9678 106.3634 118.0504 95.3352 103.2677 109.1688 161.6481 105.8892 113.5615 106.6836 161.4138 122.9311 106.747 106.8213 105.0474 106.0938 105.6428 159.0917 103.4694 122.8571 98.9137 121.5755 97.7078 107.0789 99.0518 124.5559 92.7509 107.2052 106.3994 123.4312 106.9928 112.2867 105.216 159.0535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 9 9 17 13 22 1 13 9 9 17 13 22 2 5 12 16 21 23 27 2 5 12 16 21 23 27 7 15 25 15 19 22 25 7 15 25 15 19 22 25 12 1 2 14 2 2 4 12 1 2 14 2 2 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.8653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.688 172.6467 169.3875 172.5462 170.8214 174.575 189.8544 181.5868 182.1077 175.9968 189.4845 183.3361 192.8624 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 6 6 26 26 2 3 26 2 3 6 10 10 11 11 12 12 10 10 11 11 16 16 14 14 23 23 1 1 2 11 2 8 7 7 7 10 12 16 5 23 5 5 5 14 14 14 13 13 13 6 21 6 6 6 18 18 18 17 17 17 18 18 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 6 6 7 7 7 7 8 8 8 9 9 9 13 13 13 13 13 13 13 13 14 14 14 17 17 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 25 25 7 7 7 7 7 7 6 6 6 26 26 26 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 17 17 8 8 11 11 19 19 19 11 11 11 14 14 22 22 22 22 22 22 19 19 19 18 18 19 19 19 19 19 19 22 22 22 25 25 25 25 25 25 26 26 8 11 8 11 8 11 17 17 17 25 25 25 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 18 21 19 19 9 9 14 20 21 7 7 7 19 19 18 24 27 18 24 27 8 20 21 22 22 8 14 20 8 14 20 23 24 27 12 26 12 26 12 26 1 1 131.8234 -117.252 -2.7835 108.141 -93.8126 17.112 -34.2165 -154.9597 63.4377 25.8383 145.337 -74.1999 63.2706 -165.1791 -76.1392 55.4111 -175.1333 -43.583 -99.4265 147.1916 24.9659 -88.4159 129.3416 15.9598 57.3571 -64.379 170.5453 48.8093 -74.4605 37.142 14.1051 -99.4064 -21.5065 91.646 89.1401 -128.1419 -11.0646 112.8346 -0.2331 -111.3852 108.1583 -13.1195 -126.9353 102.9212 -33.1617 -12.5678 -142.7114 81.2057 -72.1786 144.4954 28.9609 77.7642 -34.1595 -11.3057 -115.0871 117.7647 97.9935 -5.7879 -132.9361 44.0748 162.3307 -63.0155 102.4569 -9.0258 3.3557 -108.127 -122.3118 126.2055 -40.6875 78.9217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00043 0.00055 0.00065 0.00072 0.00135 0.00243 0.00287 0.00291 0.00323 0.00351 0.00404 0.00482 0.00548 0.00549 0.00699 0.00724 0.00746 0.00813 0.00879 0.00910 0.00926 0.01028 0.01043 0.01094 0.01105 0.01228 0.01304 0.01363 0.01405 0.01506 0.01549 0.01595 0.01654 0.01669 0.01694 0.01816 0.01829 0.02050 0.02089 0.02147 0.02339 0.02541 0.02595 0.02664 0.02712 0.02778 0.02888 0.03029 0.04070 0.04432 0.05271 0.05318 0.05761 0.05897 0.06521 0.33402 0.35640 0.38138 0.39003 0.39807 0.41662 0.44312 0.44903 0.45838 0.46452 0.46960 0.48548 0.48969 0.53916 0.54033 0.54114 0.54204 0.54335 Angle between quadratic step and forces= 69.27 degrees. 1 2 3 0.00151243 0.00000403 0.00000000 0.00000865 0.00000204 0.00000204 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 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 1.88276 1.81683 3.57179 3.58302 3.17502 1.81600 1.85025 3.38885 1.84148 1.84411 1.84083 3.55794 1.81831 3.60858 1.89354 3.38734 3.10072 1.84101 3.09498 3.57624 1.85176 1.84341 3.16230 3.56820 1.81771 1.88497 1.89292 1.81733 3.47315 1.84118 1.84772 1.87904 1.74237 1.69958 2.20772 2.23986 1.58715 2.76515 1.85502 1.86412 1.85450 2.82779 2.12874 1.85639 2.06037 1.66391 1.80236 1.90535 2.82129 1.84812 1.98202 1.86198 2.81720 2.14555 1.86309 1.86438 1.83342 1.85169 1.84381 2.77667 1.80588 2.14426 1.72637 2.12189 1.70532 1.86888 1.72878 2.17391 1.61881 1.87108 1.85702 2.15428 1.86738 1.95977 1.83637 2.77601 2.98216 2.96161 3.01325 2.95637 3.01150 2.98140 3.04691 3.31358 3.16929 3.17838 3.07172 3.30713 3.19982 3.36608 2.30075 -2.04643 -0.04858 1.88742 -1.63734 0.29866 -0.59719 -2.70456 1.10720 0.45096 2.53661 -1.29503 1.10428 -2.88292 -1.32888 0.96711 -3.05665 -0.76067 -1.73532 2.56898 0.43574 -1.54315 2.25744 0.27855 1.00107 -1.12362 2.97658 0.85188 -1.29958 0.64825 0.24618 -1.73497 -0.37536 1.59952 1.55579 -2.23650 -0.19311 1.96934 -0.00407 -1.94404 1.88772 -0.22898 -2.21544 1.79631 -0.57878 -0.21935 -2.49078 1.41731 -1.25975 2.52192 0.50546 1.35724 -0.59620 -0.19732 -2.00865 2.05538 1.71031 -0.10102 -2.32017 0.76925 2.83321 -1.09983 1.78821 -0.15753 0.05857 -1.88717 -2.13474 2.20270 -0.71013 1.37744 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00001 -0.00224 0.00129 -0.00114 -0.00001 0.00006 -0.00113 0.00009 0.00004 0.00003 -0.00138 -0.00002 -0.00161 0.00003 0.00001 -0.00005 -0.00003 0.00011 0.00008 -0.00003 0.00000 -0.00057 -0.00049 -0.00003 0.00006 -0.00004 -0.00002 0.00026 -0.00003 -0.00001 0.00011 -0.00146 -0.00097 0.00007 -0.00101 0.00272 0.00042 0.00080 -0.00011 0.00049 -0.00009 -0.00023 0.00013 0.00123 -0.00026 -0.00174 0.00080 0.00181 0.00011 0.00093 0.00032 0.00048 -0.00022 0.00007 -0.00036 -0.00010 0.00066 0.00002 0.00105 -0.00223 0.00147 -0.00061 0.00047 0.00030 0.00038 -0.00060 -0.00051 0.00073 0.00012 -0.00020 0.00029 -0.00082 0.00003 -0.00003 -0.00042 0.00032 0.00008 -0.00083 -0.00048 -0.00092 -0.00015 -0.00078 0.00003 0.00014 -0.00002 -0.00005 0.00092 0.00030 -0.00104 -0.00204 -0.00122 -0.00112 -0.00029 -0.00376 -0.00294 -0.00234 -0.00113 -0.00290 0.00851 0.00711 0.00965 -0.00160 -0.00223 -0.00044 -0.00107 0.00028 -0.00035 0.00335 0.00400 0.00283 0.00348 0.00078 0.00142 -0.00194 -0.00152 -0.00107 -0.00065 0.00351 0.00375 0.00376 0.00330 0.00856 0.00964 -0.00375 -0.00420 -0.00345 -0.00866 -0.00855 -0.00898 0.00350 0.00219 -0.00023 0.00078 0.00031 0.00051 0.00152 0.00106 -0.00164 -0.00169 -0.00261 -0.00237 -0.00307 -0.00080 0.00156 0.00072 -0.00086 0.00150 0.00066 0.00157 0.00094 0.00170 -0.00111 -0.00036 -0.00075 -0.00000 -0.00061 0.00014 -0.00893 -0.00931 0.00015 -0.00001 -0.00224 0.00129 -0.00114 -0.00001 0.00006 -0.00113 0.00009 0.00004 0.00003 -0.00138 -0.00002 -0.00161 0.00003 0.00001 -0.00005 -0.00004 0.00011 0.00008 -0.00003 -0.00000 -0.00057 -0.00049 -0.00003 0.00006 -0.00004 -0.00002 0.00026 -0.00003 -0.00001 0.00011 -0.00146 -0.00097 0.00007 -0.00101 0.00272 0.00042 0.00080 -0.00011 0.00049 -0.00009 -0.00023 0.00013 0.00123 -0.00026 -0.00174 0.00080 0.00181 0.00011 0.00094 0.00032 0.00048 -0.00022 0.00007 -0.00036 -0.00010 0.00066 0.00002 0.00105 -0.00223 0.00146 -0.00061 0.00047 0.00030 0.00038 -0.00060 -0.00051 0.00073 0.00012 -0.00020 0.00029 -0.00082 0.00003 -0.00003 -0.00043 0.00032 0.00008 -0.00083 -0.00048 -0.00092 -0.00015 -0.00078 0.00003 0.00014 -0.00002 -0.00005 0.00092 0.00030 -0.00104 -0.00204 -0.00121 -0.00112 -0.00029 -0.00376 -0.00293 -0.00234 -0.00113 -0.00290 0.00851 0.00711 0.00966 -0.00160 -0.00223 -0.00044 -0.00107 0.00028 -0.00035 0.00335 0.00400 0.00282 0.00347 0.00077 0.00142 -0.00194 -0.00152 -0.00107 -0.00065 0.00350 0.00375 0.00375 0.00331 0.00857 0.00964 -0.00375 -0.00420 -0.00345 -0.00866 -0.00855 -0.00898 0.00350 0.00219 -0.00023 0.00078 0.00031 0.00051 0.00152 0.00106 -0.00164 -0.00169 -0.00261 -0.00237 -0.00307 -0.00080 0.00156 0.00073 -0.00086 0.00149 0.00066 0.00157 0.00094 0.00170 -0.00110 -0.00036 -0.00075 -0.00000 -0.00061 0.00014 -0.00893 -0.00931 1.88292 1.81683 3.56955 3.58430 3.17388 1.81600 1.85031 3.38772 1.84157 1.84415 1.84086 3.55656 1.81830 3.60696 1.89357 3.38735 3.10066 1.84097 3.09508 3.57633 1.85173 1.84341 3.16174 3.56771 1.81768 1.88503 1.89288 1.81732 3.47341 1.84116 1.84771 1.87915 1.74092 1.69861 2.20778 2.23884 1.58987 2.76557 1.85581 1.86401 1.85499 2.82769 2.12851 1.85652 2.06159 1.66365 1.80062 1.90615 2.82310 1.84822 1.98296 1.86230 2.81768 2.14533 1.86315 1.86402 1.83332 1.85234 1.84384 2.77773 1.80366 2.14573 1.72576 2.12236 1.70562 1.86926 1.72818 2.17340 1.61954 1.87121 1.85682 2.15457 1.86655 1.95980 1.83634 2.77558 2.98248 2.96169 3.01242 2.95589 3.01058 2.98125 3.04613 3.31361 3.16943 3.17836 3.07168 3.30805 3.20012 3.36505 2.29871 -2.04765 -0.04970 1.88713 -1.64110 0.29573 -0.59953 -2.70569 1.10429 0.45947 2.54372 -1.28538 1.10268 -2.88515 -1.32932 0.96603 -3.05637 -0.76101 -1.73197 2.57298 0.43856 -1.53967 2.25821 0.27997 0.99913 -1.12515 2.97551 0.85124 -1.29608 0.65200 0.24994 -1.73166 -0.36679 1.60917 1.55204 -2.24070 -0.19656 1.96067 -0.01262 -1.95302 1.89122 -0.22679 -2.21567 1.79709 -0.57847 -0.21884 -2.48926 1.41836 -1.26139 2.52023 0.50286 1.35487 -0.59926 -0.19812 -2.00708 2.05611 1.70945 -0.09952 -2.31952 0.77082 2.83414 -1.09812 1.78711 -0.15789 0.05782 -1.88717 -2.13535 2.20284 -0.71906 1.36813 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.007465 0.001514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.652357e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.9909054447 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) -0.0257843173 0.000000 0.996316 0.000000 0.961427 1.580572 0.000000 6.541054 5.874449 7.358781 0.000000 5.411550 4.974003 6.349815 2.452173 0.000000 1.890111 2.282151 2.580372 6.594680 4.856885 0.000000 2.659894 1.680148 3.199284 4.694171 4.262678 3.383621 0.000000 3.037741 2.166730 3.697677 4.464990 3.726963 3.177478 0.975862 0.000000 3.985647 3.443457 4.655900 3.246188 3.532180 4.795537 2.850705 3.260906 0.000000 4.494698 3.995558 5.033816 3.738382 4.393143 5.544592 3.483435 4.044927 0.962209 0.000000 3.049339 2.172153 3.661687 3.965167 3.827816 3.853868 0.974124 1.559934 1.909577 2.553026 0.000000 3.421514 3.105047 4.141286 3.870849 3.565303 4.182842 3.007772 3.387526 1.002018 1.572624 2.237488 0.000000 5.195443 4.860130 6.146748 3.406619 0.979109 4.321058 4.356918 3.700299 4.099636 5.015886 4.113356 3.956750 0.000000 4.784074 4.355783 5.701349 3.640419 1.558863 3.874670 3.746379 2.964146 4.115089 5.068486 3.680862 4.041896 0.974219 0.000000 5.920473 5.356090 6.777932 0.960988 1.793301 5.911303 4.395510 4.170364 2.760143 3.368127 3.651211 3.186698 2.761931 3.135112 0.000000 5.234756 4.658512 6.043149 1.557694 2.278864 5.493314 3.749885 3.717955 1.792501 2.400217 2.903561 2.323063 3.133679 3.367448 0.979911 0.000000 2.819200 3.051278 3.545665 6.471067 4.490024 0.974470 3.811478 3.364371 5.140406 5.976183 4.249776 4.565853 3.803572 3.353649 5.786932 5.526492 0.000000 3.151612 3.437072 3.971484 6.155300 4.040224 1.547499 4.156381 3.737674 4.912072 5.749842 4.386303 4.244019 3.337160 3.133086 5.382296 5.172859 0.975490 0.000000 3.938149 3.406488 4.703850 4.817357 3.289717 3.043082 2.827080 1.882779 4.510517 5.429688 3.260020 4.458831 2.832945 1.892467 4.456950 4.379630 2.657542 3.026405 0.000000 4.636249 4.105880 5.310426 5.440840 3.992874 3.642097 3.485999 2.536773 5.395563 6.298035 4.027282 5.398674 3.493083 2.532392 5.188363 5.190964 3.179378 3.675785 0.961889 0.000000 3.391466 3.093072 4.165747 5.438205 3.649176 2.157317 3.045261 2.263145 4.702703 5.614777 3.531443 4.439258 3.039224 2.254499 4.933432 4.782752 1.673419 2.152262 0.997483 1.575999 0.000000 4.142262 4.336621 5.045408 5.295194 3.159686 3.166239 4.775442 4.436483 4.382829 5.173197 4.607764 3.657032 2.630483 3.005585 4.394071 4.304002 2.821029 1.888210 3.902900 4.699956 3.381357 0.000000 4.482472 4.457484 5.431961 4.494928 2.218787 3.512912 4.535203 4.067978 4.128811 4.992221 4.320189 3.597437 1.637790 2.132508 3.638455 3.703875 3.057634 2.272412 3.386391 4.170768 3.092375 1.001689 0.000000 4.993079 5.261347 5.860324 5.843777 3.678118 3.945795 5.734806 5.382019 5.157703 5.898596 5.538795 4.415543 3.132260 3.664464 4.928412 4.945059 3.530241 2.559327 4.721179 5.454676 4.191268 0.961692 1.580544 0.000000 2.827511 3.014307 3.563399 5.165881 4.138544 3.373769 3.690942 3.972180 2.637333 3.092264 3.272442 1.640828 4.189066 4.329905 4.334119 3.663008 3.815082 3.349695 4.670632 5.614249 4.296462 2.796793 3.189171 3.475290 0.000000 1.896050 2.252304 2.603971 5.713443 4.610360 2.699023 3.296332 3.643432 3.031259 3.497253 3.112155 2.139167 4.543165 4.490134 4.940087 4.238396 3.333004 3.077126 4.431166 5.326168 3.955114 3.108720 3.559668 3.868758 0.974313 0.000000 3.180250 3.403398 4.017920 5.096528 3.656122 3.142638 4.021776 4.070843 3.137979 3.751069 3.676880 2.205728 3.552331 3.796186 4.196014 3.718514 3.354107 2.697476 4.358146 5.288355 3.915711 1.837913 2.328274 2.500067 0.977773 1.550933 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:2.4261,1.4319,.1006;1.8002,1.5422,-.6666;3.1453,2.059,-.0171;-3.9034,.1663,-.958;-2.1865,-1.3869,-.1499;2.5714,-.4524,.1302;.5331,1.4693,-1.7675;.424,.5271,-1.9971;-1.5083,2.0682,.1301;-1.7934,2.9594,.3541;-.2734,1.7277,-1.2862;-.8914,1.7764,.8637;-1.4476,-2.0256,-.0806;-.8915,-1.8765,-.8665;-3.3117,.0078,-.2175;-2.7679,.8162,-.1126;2.2995,-1.3838,.0399;1.7331,-1.5585,.8147;.5564,-1.3508,-1.9658;.8205,-1.8682,-2.7325;1.2808,-1.4433,-1.2863;.199,-1.5521,1.9155;-.4907,-1.7803,1.2258;.0609,-2.1424,2.6621;.2584,1.244,1.9063;1.1207,1.3839,1.4749;.2018,.2801,2.0601; 0.7966970 0.6661045 0.5837245 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= 3.02D-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 -688.291434756247 -688.291434756 1 6.860734878916e+02 -2.854200193457e+03 8.668701496814e+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= 3.96D+01 1.44D+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= 1.65D+00 2.30D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D-02 1.54D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.54D-05 9.36D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.73D-08 1.91D-05. 54 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 3.67D-11 5.71D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.37D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 462 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.767 -0.032 78.901 2.245 0.159 77.432 94.603 0.401 92.806 2.570 -0.056 92.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4076.300S Thu Sep 29 23:26:04 2022 -19.14162 -19.13933 -19.13776 -19.13424 -19.12831 -19.11970 -19.11860 -19.11782 -19.11036 -1.03775 -1.03136 -1.02735 -1.02382 -1.01714 -1.00742 -1.00431 -0.99959 -0.99316 -0.55789 -0.55719 -0.55423 -0.54968 -0.54425 -0.53272 -0.52921 -0.52739 -0.52387 -0.45489 -0.43730 -0.42295 -0.41854 -0.40425 -0.39011 -0.38585 -0.38214 -0.35941 -0.34121 -0.33841 -0.33572 -0.33299 -0.32256 -0.32183 -0.31697 -0.31634 -0.31114 -0.00667 0.02211 0.02898 0.03348 0.04843 0.08401 0.08853 0.09210 0.09907 0.10458 0.11214 0.12405 0.13493 0.14053 0.14479 0.14949 0.15746 0.15981 0.17007 0.17464 0.18519 0.19175 0.20387 0.20767 0.20999 0.22063 0.22684 0.23500 0.23621 0.24206 0.24375 0.24924 0.25474 0.25688 0.26282 0.26846 0.27270 0.27836 0.28210 0.28602 0.29420 0.29523 0.29972 0.30522 0.31801 0.32477 0.32660 0.40325 0.42094 0.43964 0.44810 0.44926 0.46370 0.49370 0.50081 0.51978 0.53083 0.53736 0.54456 0.55459 0.56841 0.57268 0.57757 0.59392 0.59843 0.60274 0.61720 0.63307 0.65007 0.65542 0.65767 0.67541 0.91210 0.93077 0.93980 0.95418 0.95624 0.98266 0.99253 0.99339 1.00457 1.01425 1.01866 1.02391 1.03772 1.04634 1.05075 1.05209 1.05621 1.06142 1.07085 1.08041 1.08215 1.09617 1.10598 1.11132 1.12127 1.12468 1.17231 1.20976 1.24212 1.25951 1.26900 1.27628 1.28852 1.29277 1.30421 1.31062 1.32885 1.33834 1.35729 1.36617 1.37456 1.39395 1.40824 1.42644 1.43728 1.45370 1.46791 1.47021 1.47824 1.48639 1.50227 1.51458 1.51754 1.53339 1.56804 1.58982 1.60076 1.61164 1.64358 1.65762 1.69316 1.71085 1.72477 1.73701 1.74540 1.75277 1.78772 1.79923 1.80534 1.82257 1.82538 1.84005 2.01049 2.02266 2.02989 2.03366 2.04336 2.15492 2.20471 2.23782 2.26194 2.27888 2.29399 2.31051 2.32740 2.33275 2.36716 2.39763 2.41279 2.43330 2.47720 2.49692 2.51989 2.52650 2.53875 2.62415 2.64889 2.66865 2.67516 2.68186 2.71048 2.72614 2.75774 2.76716 2.79242 2.80043 2.85301 2.90032 3.05201 3.06548 3.06960 3.07390 3.09843 3.10855 3.11780 3.12207 3.13527 3.14035 3.14832 3.16047 3.16276 3.17283 3.18994 3.21246 3.21975 3.23588 3.28082 3.29736 3.30380 3.30898 3.31900 3.32496 3.33761 3.33987 3.38389 3.66584 3.67282 3.67942 3.68825 3.71274 3.74887 3.75005 3.75744 3.76953 3.89467 3.89839 3.90576 3.91075 3.91730 3.92213 3.93796 3.94111 3.94287 4.97590 4.99899 5.00234 5.01371 5.01641 5.02889 5.03627 5.04762 5.07463 5.37053 5.37786 5.39248 5.40025 5.40638 5.42925 5.44844 5.46985 5.55286 5.64170 5.64646 5.65655 5.66241 5.67076 5.67620 5.69674 5.72645 5.75052 49.87062 49.89605 49.90682 49.91503 49.91730 49.92609 49.94327 49.96073 49.96202 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 -0.761733 0.398349 0.310938 0.270537 0.406612 0.344436 -0.659511 0.356806 -0.737232 0.289402 0.348884 0.410879 -0.690648 0.337637 -0.672303 0.382429 -0.632022 0.339710 -0.744682 0.297097 0.404708 -0.778533 0.414467 0.307320 -0.641407 0.331679 0.366181 -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 -0.052446 0.046178 -0.036951 0.053601 -0.019337 0.052124 -0.042877 -0.056746 0.056453 -0.00000 -3.91917948e-02 6.54491235e-01 -3.91153335e-01 8.27665490e+01 -3.22902670e-02 7.89013505e+01 2.24512190e+00 1.58737704e-01 7.74321205e+01 -2.8980 -0.0009 -0.0008 -0.0007 0.5495 2.8023 46.9033 61.2990 72.6595 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 46.9016 61.2989 72.6593 74.5961 80.2858 83.6001 87.8042 122.5362 179.1876 185.0976 185.5640 189.3396 200.9520 214.2871 218.4901 227.1127 234.4517 247.6318 283.5444 295.0472 298.8387 323.3122 325.4140 328.9393 349.4265 358.9551 429.2662 459.2476 480.4380 509.2311 537.6741 554.1303 579.6351 585.0408 597.3278 659.5343 718.1518 731.4094 736.8926 758.5420 773.9652 786.4052 855.6502 914.2039 981.9162 1078.8560 1105.0591 1151.5097 1638.5125 1643.3161 1647.6214 1655.4849 1668.0324 1678.8114 1683.1514 1702.3103 1727.9009 3077.0178 3111.7489 3168.7194 3230.0145 3501.2753 3556.1836 3564.6048 3593.6768 3609.9177 3627.1252 3639.9230 3667.5986 3674.5934 3872.9085 3877.6872 3880.4962 3884.2532 3891.3690 4.8660 5.1652 6.8289 6.5812 6.2332 6.5647 6.9546 7.9946 5.4478 4.4961 5.4459 5.2766 4.5028 3.7253 5.6289 1.3286 5.5338 5.0922 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AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7478,.4931,.4334;2.2015,1.1097,-.127;3.6245,.8779,.5207;-3.6439,1.6591,-.3226;-2.4912,-.4987,-.4906;2.3201,-1.1544,-.3885;.9963,1.901,-.9897;.6147,1.239,-1.5968;-.8138,2.1081,1.2028;-.8233,2.8388,1.8287;.2938,2.1236,-.3527;-.3298,1.3558,1.6543;-1.9798,-1.2752,-.7974;-1.3869,-.9449,-1.4963;-3.1441,1.0235,.1967;-2.3853,1.5088,.5827;1.7834,-1.8257,-.8477;1.1732,-2.1697,-.1688;.1767,-.4003,-2.4127;.2907,-.5616,-3.3541;.8242,-.989,-1.9341;-.313,-2.241,.9938;-1.0235,-1.9285,.3606;-.6389,-3.0423,1.414;.5831,.1116,2.2119;1.4573,.1877,1.7884;.2363,-.7581,1.9303; 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 CONF6 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 45 612.9909054447 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) -0.0257843173 0.000000 0.996316 0.000000 0.961427 1.580572 0.000000 6.541054 5.874449 7.358781 0.000000 5.411550 4.974003 6.349815 2.452173 0.000000 1.890111 2.282151 2.580372 6.594680 4.856885 0.000000 2.659894 1.680148 3.199284 4.694171 4.262678 3.383621 0.000000 3.037741 2.166730 3.697677 4.464990 3.726963 3.177478 0.975862 0.000000 3.985647 3.443457 4.655900 3.246188 3.532180 4.795537 2.850705 3.260906 0.000000 4.494698 3.995558 5.033816 3.738382 4.393143 5.544592 3.483435 4.044927 0.962209 0.000000 3.049339 2.172153 3.661687 3.965167 3.827816 3.853868 0.974124 1.559934 1.909577 2.553026 0.000000 3.421514 3.105047 4.141286 3.870849 3.565303 4.182842 3.007772 3.387526 1.002018 1.572624 2.237488 0.000000 5.195443 4.860130 6.146748 3.406619 0.979109 4.321058 4.356918 3.700299 4.099636 5.015886 4.113356 3.956750 0.000000 4.784074 4.355783 5.701349 3.640419 1.558863 3.874670 3.746379 2.964146 4.115089 5.068486 3.680862 4.041896 0.974219 0.000000 5.920473 5.356090 6.777932 0.960988 1.793301 5.911303 4.395510 4.170364 2.760143 3.368127 3.651211 3.186698 2.761931 3.135112 0.000000 5.234756 4.658512 6.043149 1.557694 2.278864 5.493314 3.749885 3.717955 1.792501 2.400217 2.903561 2.323063 3.133679 3.367448 0.979911 0.000000 2.819200 3.051278 3.545665 6.471067 4.490024 0.974470 3.811478 3.364371 5.140406 5.976183 4.249776 4.565853 3.803572 3.353649 5.786932 5.526492 0.000000 3.151612 3.437072 3.971484 6.155300 4.040224 1.547499 4.156381 3.737674 4.912072 5.749842 4.386303 4.244019 3.337160 3.133086 5.382296 5.172859 0.975490 0.000000 3.938149 3.406488 4.703850 4.817357 3.289717 3.043082 2.827080 1.882779 4.510517 5.429688 3.260020 4.458831 2.832945 1.892467 4.456950 4.379630 2.657542 3.026405 0.000000 4.636249 4.105880 5.310426 5.440840 3.992874 3.642097 3.485999 2.536773 5.395563 6.298035 4.027282 5.398674 3.493083 2.532392 5.188363 5.190964 3.179378 3.675785 0.961889 0.000000 3.391466 3.093072 4.165747 5.438205 3.649176 2.157317 3.045261 2.263145 4.702703 5.614777 3.531443 4.439258 3.039224 2.254499 4.933432 4.782752 1.673419 2.152262 0.997483 1.575999 0.000000 4.142262 4.336621 5.045408 5.295194 3.159686 3.166239 4.775442 4.436483 4.382829 5.173197 4.607764 3.657032 2.630483 3.005585 4.394071 4.304002 2.821029 1.888210 3.902900 4.699956 3.381357 0.000000 4.482472 4.457484 5.431961 4.494928 2.218787 3.512912 4.535203 4.067978 4.128811 4.992221 4.320189 3.597437 1.637790 2.132508 3.638455 3.703875 3.057634 2.272412 3.386391 4.170768 3.092375 1.001689 0.000000 4.993079 5.261347 5.860324 5.843777 3.678118 3.945795 5.734806 5.382019 5.157703 5.898596 5.538795 4.415543 3.132260 3.664464 4.928412 4.945059 3.530241 2.559327 4.721179 5.454676 4.191268 0.961692 1.580544 0.000000 2.827511 3.014307 3.563399 5.165881 4.138544 3.373769 3.690942 3.972180 2.637333 3.092264 3.272442 1.640828 4.189066 4.329905 4.334119 3.663008 3.815082 3.349695 4.670632 5.614249 4.296462 2.796793 3.189171 3.475290 0.000000 1.896050 2.252304 2.603971 5.713443 4.610360 2.699023 3.296332 3.643432 3.031259 3.497253 3.112155 2.139167 4.543165 4.490134 4.940087 4.238396 3.333004 3.077126 4.431166 5.326168 3.955114 3.108720 3.559668 3.868758 0.974313 0.000000 3.180250 3.403398 4.017920 5.096528 3.656122 3.142638 4.021776 4.070843 3.137979 3.751069 3.676880 2.205728 3.552331 3.796186 4.196014 3.718514 3.354107 2.697476 4.358146 5.288355 3.915711 1.837913 2.328274 2.500067 0.977773 1.550933 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:2.4261,1.4319,.1006;1.8002,1.5422,-.6666;3.1453,2.059,-.0171;-3.9034,.1663,-.958;-2.1865,-1.3869,-.1499;2.5714,-.4524,.1302;.5331,1.4693,-1.7675;.424,.5271,-1.9971;-1.5083,2.0682,.1301;-1.7934,2.9594,.3541;-.2734,1.7277,-1.2862;-.8914,1.7764,.8637;-1.4476,-2.0256,-.0806;-.8915,-1.8765,-.8665;-3.3117,.0078,-.2175;-2.7679,.8162,-.1126;2.2995,-1.3838,.0399;1.7331,-1.5585,.8147;.5564,-1.3508,-1.9658;.8205,-1.8682,-2.7325;1.2808,-1.4433,-1.2863;.199,-1.5521,1.9155;-.4907,-1.7803,1.2258;.0609,-2.1424,2.6621;.2584,1.244,1.9063;1.1207,1.3839,1.4749;.2018,.2801,2.0601; 0.7966970 0.6661045 0.5837245 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= 3.02D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291434756248 -688.291434756 1 6.860734912484e+02 -2.854200194871e+03 8.668701477392e+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 23:26:11 2022 -19.14162 -19.13933 -19.13776 -19.13424 -19.12831 -19.11970 -19.11860 -19.11782 -19.11036 -1.03775 -1.03136 -1.02735 -1.02382 -1.01714 -1.00742 -1.00431 -0.99959 -0.99316 -0.55789 -0.55719 -0.55423 -0.54968 -0.54425 -0.53272 -0.52921 -0.52739 -0.52387 -0.45489 -0.43730 -0.42295 -0.41854 -0.40425 -0.39011 -0.38585 -0.38214 -0.35941 -0.34121 -0.33841 -0.33572 -0.33299 -0.32256 -0.32183 -0.31697 -0.31634 -0.31114 -0.00667 0.02211 0.02898 0.03348 0.04843 0.08401 0.08853 0.09210 0.09907 0.10458 0.11214 0.12405 0.13493 0.14053 0.14479 0.14949 0.15746 0.15981 0.17007 0.17464 0.18519 0.19175 0.20387 0.20767 0.20999 0.22063 0.22684 0.23500 0.23621 0.24206 0.24375 0.24924 0.25474 0.25688 0.26282 0.26846 0.27270 0.27836 0.28210 0.28602 0.29420 0.29523 0.29972 0.30522 0.31801 0.32477 0.32660 0.40325 0.42094 0.43964 0.44810 0.44926 0.46370 0.49370 0.50081 0.51978 0.53083 0.53736 0.54456 0.55459 0.56841 0.57268 0.57757 0.59392 0.59843 0.60274 0.61720 0.63307 0.65007 0.65542 0.65767 0.67541 0.91210 0.93077 0.93980 0.95418 0.95624 0.98266 0.99253 0.99339 1.00457 1.01425 1.01866 1.02391 1.03772 1.04634 1.05075 1.05209 1.05621 1.06142 1.07085 1.08041 1.08215 1.09617 1.10598 1.11132 1.12127 1.12468 1.17231 1.20976 1.24212 1.25950 1.26900 1.27628 1.28852 1.29277 1.30421 1.31062 1.32885 1.33834 1.35729 1.36617 1.37456 1.39395 1.40824 1.42644 1.43728 1.45370 1.46791 1.47021 1.47824 1.48639 1.50227 1.51458 1.51754 1.53339 1.56804 1.58982 1.60076 1.61164 1.64358 1.65762 1.69316 1.71085 1.72477 1.73701 1.74540 1.75277 1.78772 1.79923 1.80534 1.82257 1.82538 1.84005 2.01049 2.02266 2.02989 2.03366 2.04336 2.15492 2.20471 2.23782 2.26194 2.27888 2.29399 2.31051 2.32740 2.33275 2.36716 2.39763 2.41279 2.43330 2.47720 2.49692 2.51989 2.52650 2.53875 2.62415 2.64889 2.66865 2.67516 2.68186 2.71048 2.72614 2.75774 2.76716 2.79242 2.80043 2.85301 2.90032 3.05201 3.06548 3.06960 3.07390 3.09843 3.10855 3.11780 3.12207 3.13527 3.14035 3.14832 3.16047 3.16276 3.17283 3.18994 3.21246 3.21975 3.23588 3.28082 3.29736 3.30380 3.30898 3.31900 3.32496 3.33761 3.33987 3.38389 3.66584 3.67282 3.67942 3.68825 3.71274 3.74887 3.75005 3.75744 3.76953 3.89467 3.89839 3.90576 3.91075 3.91730 3.92213 3.93796 3.94111 3.94287 4.97590 4.99899 5.00234 5.01371 5.01641 5.02889 5.03627 5.04762 5.07463 5.37053 5.37786 5.39248 5.40025 5.40638 5.42925 5.44844 5.46985 5.55286 5.64170 5.64646 5.65655 5.66241 5.67076 5.67620 5.69674 5.72645 5.75052 49.87062 49.89605 49.90682 49.91503 49.91730 49.92609 49.94327 49.96073 49.96202 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 -0.761733 0.398349 0.310938 0.270537 0.406612 0.344436 -0.659512 0.356806 -0.737232 0.289401 0.348884 0.410879 -0.690648 0.337637 -0.672303 0.382429 -0.632022 0.339710 -0.744682 0.297097 0.404708 -0.778532 0.414467 0.307320 -0.641407 0.331679 0.366181 -0.00000 -0.0996 1.6636 -0.9942 1.9406 -56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758 -0.2379 0.8163 -0.5785 -1.8665 3.2517 0.3758 -5.1989 33.7426 -4.9174 0.3701 48.1306 -24.2479 -2.7113 -46.0473 8.3667 4.8455 -1059.3707 -812.7231 -596.2408 61.7010 90.8887 -45.6509 7.1811 -8.9237 -3.6020 -307.3362 -277.4953 -219.2573 1.8567 -17.4541 -23.8602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914348 RMSD=1.745e-09 Dipole=0.1679739,0.7427545,-0.0547427 Quadrupole=-1.0096142,1.3770061,-0.3673919,-1.886946,1.7036857,0.3903216 PG=C01 [X(H18O9)] 0 2.7478191012 0.4931065403 0.4333590262 0 2.2015061531 1.1096628178 -0.1270386866 0 3.6245260937 0.8779474513 0.5206715509 0 -3.6439198635 1.659112716 -0.3226107259 0 -2.4912191014 -0.4987152365 -0.4905693142 0 2.3201275444 -1.1543540327 -0.3885127539 0 0.99630647 1.9009562929 -0.9897355893 0 0.6147326533 1.2389875158 -1.5967817066 0 -0.8138269475 2.108060475 1.2027612375 0 -0.8233386715 2.83876092 1.8287271214 0 0.2938302028 2.1236224066 -0.352660289 0 -0.3298123661 1.3558069333 1.6542976949 0 -1.9798424922 -1.2752481342 -0.7973994117 0 -1.3869044146 -0.9449328243 -1.4962696172 0 -3.1440951076 1.0235468645 0.196744659 0 -2.3852865828 1.5087754235 0.5827345192 0 1.7833576963 -1.8256673696 -0.8476518277 0 1.1731585552 -2.1697000749 -0.1687707206 0 0.1767069203 -0.4002840802 -2.4127352988 0 0.2907047812 -0.5615513761 -3.3541323285 0 0.8242243533 -0.9890445787 -1.9341396549 0 -0.3130112725 -2.2410430192 0.9937893652 0 -1.0235230772 -1.9285146626 0.3606390075 0 -0.6388857171 -3.0423454765 1.4139927142 0 0.5831072717 0.1116457943 2.2119339883 0 1.4572547259 0.1877149251 1.7884180486 0 0.2363069295 -0.7580929162 1.9302890968 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:2.7478,.4931,.4334;2.2015,1.1097,-.127;3.6245,.8779,.5207;-3.6439,1.6591,-.3226;-2.4912,-.4987,-.4906;2.3201,-1.1544,-.3885;.9963,1.901,-.9897;.6147,1.239,-1.5968;-.8138,2.1081,1.2028;-.8233,2.8388,1.8287;.2938,2.1236,-.3527;-.3298,1.3558,1.6543;-1.9798,-1.2752,-.7974;-1.3869,-.9449,-1.4963;-3.1441,1.0235,.1967;-2.3853,1.5088,.5827;1.7834,-1.8257,-.8477;1.1732,-2.1697,-.1688;.1767,-.4003,-2.4127;.2907,-.5616,-3.3541;.8242,-.989,-1.9341;-.313,-2.241,.9938;-1.0235,-1.9285,.3606;-.6389,-3.0423,1.414;.5831,.1116,2.2119;1.4573,.1877,1.7884;.2363,-.7581,1.9303; 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 CONF6 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 45 612.9909054447 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) -0.0257843173 0.000000 0.996316 0.000000 0.961427 1.580572 0.000000 6.541054 5.874449 7.358781 0.000000 5.411550 4.974003 6.349815 2.452173 0.000000 1.890111 2.282151 2.580372 6.594680 4.856885 0.000000 2.659894 1.680148 3.199284 4.694171 4.262678 3.383621 0.000000 3.037741 2.166730 3.697677 4.464990 3.726963 3.177478 0.975862 0.000000 3.985647 3.443457 4.655900 3.246188 3.532180 4.795537 2.850705 3.260906 0.000000 4.494698 3.995558 5.033816 3.738382 4.393143 5.544592 3.483435 4.044927 0.962209 0.000000 3.049339 2.172153 3.661687 3.965167 3.827816 3.853868 0.974124 1.559934 1.909577 2.553026 0.000000 3.421514 3.105047 4.141286 3.870849 3.565303 4.182842 3.007772 3.387526 1.002018 1.572624 2.237488 0.000000 5.195443 4.860130 6.146748 3.406619 0.979109 4.321058 4.356918 3.700299 4.099636 5.015886 4.113356 3.956750 0.000000 4.784074 4.355783 5.701349 3.640419 1.558863 3.874670 3.746379 2.964146 4.115089 5.068486 3.680862 4.041896 0.974219 0.000000 5.920473 5.356090 6.777932 0.960988 1.793301 5.911303 4.395510 4.170364 2.760143 3.368127 3.651211 3.186698 2.761931 3.135112 0.000000 5.234756 4.658512 6.043149 1.557694 2.278864 5.493314 3.749885 3.717955 1.792501 2.400217 2.903561 2.323063 3.133679 3.367448 0.979911 0.000000 2.819200 3.051278 3.545665 6.471067 4.490024 0.974470 3.811478 3.364371 5.140406 5.976183 4.249776 4.565853 3.803572 3.353649 5.786932 5.526492 0.000000 3.151612 3.437072 3.971484 6.155300 4.040224 1.547499 4.156381 3.737674 4.912072 5.749842 4.386303 4.244019 3.337160 3.133086 5.382296 5.172859 0.975490 0.000000 3.938149 3.406488 4.703850 4.817357 3.289717 3.043082 2.827080 1.882779 4.510517 5.429688 3.260020 4.458831 2.832945 1.892467 4.456950 4.379630 2.657542 3.026405 0.000000 4.636249 4.105880 5.310426 5.440840 3.992874 3.642097 3.485999 2.536773 5.395563 6.298035 4.027282 5.398674 3.493083 2.532392 5.188363 5.190964 3.179378 3.675785 0.961889 0.000000 3.391466 3.093072 4.165747 5.438205 3.649176 2.157317 3.045261 2.263145 4.702703 5.614777 3.531443 4.439258 3.039224 2.254499 4.933432 4.782752 1.673419 2.152262 0.997483 1.575999 0.000000 4.142262 4.336621 5.045408 5.295194 3.159686 3.166239 4.775442 4.436483 4.382829 5.173197 4.607764 3.657032 2.630483 3.005585 4.394071 4.304002 2.821029 1.888210 3.902900 4.699956 3.381357 0.000000 4.482472 4.457484 5.431961 4.494928 2.218787 3.512912 4.535203 4.067978 4.128811 4.992221 4.320189 3.597437 1.637790 2.132508 3.638455 3.703875 3.057634 2.272412 3.386391 4.170768 3.092375 1.001689 0.000000 4.993079 5.261347 5.860324 5.843777 3.678118 3.945795 5.734806 5.382019 5.157703 5.898596 5.538795 4.415543 3.132260 3.664464 4.928412 4.945059 3.530241 2.559327 4.721179 5.454676 4.191268 0.961692 1.580544 0.000000 2.827511 3.014307 3.563399 5.165881 4.138544 3.373769 3.690942 3.972180 2.637333 3.092264 3.272442 1.640828 4.189066 4.329905 4.334119 3.663008 3.815082 3.349695 4.670632 5.614249 4.296462 2.796793 3.189171 3.475290 0.000000 1.896050 2.252304 2.603971 5.713443 4.610360 2.699023 3.296332 3.643432 3.031259 3.497253 3.112155 2.139167 4.543165 4.490134 4.940087 4.238396 3.333004 3.077126 4.431166 5.326168 3.955114 3.108720 3.559668 3.868758 0.974313 0.000000 3.180250 3.403398 4.017920 5.096528 3.656122 3.142638 4.021776 4.070843 3.137979 3.751069 3.676880 2.205728 3.552331 3.796186 4.196014 3.718514 3.354107 2.697476 4.358146 5.288355 3.915711 1.837913 2.328274 2.500067 0.977773 1.550933 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:2.4261,1.4319,.1006;1.8002,1.5422,-.6666;3.1453,2.059,-.0171;-3.9034,.1663,-.958;-2.1865,-1.3869,-.1499;2.5714,-.4524,.1302;.5331,1.4693,-1.7675;.424,.5271,-1.9971;-1.5083,2.0682,.1301;-1.7934,2.9594,.3541;-.2734,1.7277,-1.2862;-.8914,1.7764,.8637;-1.4476,-2.0256,-.0806;-.8915,-1.8765,-.8665;-3.3117,.0078,-.2175;-2.7679,.8162,-.1126;2.2995,-1.3838,.0399;1.7331,-1.5585,.8147;.5564,-1.3508,-1.9658;.8205,-1.8682,-2.7325;1.2808,-1.4433,-1.2863;.199,-1.5521,1.9155;-.4907,-1.7803,1.2258;.0609,-2.1424,2.6621;.2584,1.244,1.9063;1.1207,1.3839,1.4749;.2018,.2801,2.0601; 0.7966970 0.6661045 0.5837245 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= 3.02D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.291434756247 -688.291434756 1 6.860734912484e+02 -2.854200194871e+03 8.668701477392e+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 7.5011 165.29 0.0359 0.000 45 46 0.68905 45 48 0.11372 -688.015774144 2 Singlet-A 7.6157 162.80 0.0718 0.000 43 46 0.64400 44 46 -0.25393 3 Singlet-A 7.6253 162.59 0.0480 0.000 42 46 0.14666 43 46 0.23086 44 46 0.62554 4 Singlet-A 7.7006 161.01 0.0198 0.000 41 46 0.63955 41 47 -0.22528 41 50 -0.10640 5 Singlet-A 7.7383 160.22 0.0286 0.000 42 46 0.67303 43 46 -0.10320 44 46 -0.10580 6 Singlet-A 7.9907 155.16 0.0075 0.000 38 46 -0.17752 38 48 0.11907 40 46 0.62283 40 47 0.11354 40 49 0.15253 7 Singlet-A 8.0231 154.53 0.0135 0.000 37 46 -0.14807 37 47 0.11671 39 46 0.62430 39 48 0.12973 39 49 -0.11477 8 Singlet-A 8.1083 152.91 0.1051 0.000 38 46 0.60000 38 47 0.14053 38 48 -0.13612 39 46 -0.11861 40 46 0.18013 40 48 0.10538 40 49 0.11078 9 Singlet-A 8.1437 152.25 0.0975 0.000 37 46 0.62559 37 47 -0.13870 39 46 0.13696 39 47 0.11077 10 Singlet-A 8.3548 148.40 0.0052 0.000 41 46 -0.12459 45 47 0.64681 45 48 0.13456 45 49 0.10509 45 50 0.11062 11 Singlet-A 8.4484 146.76 0.0034 0.000 36 46 -0.12150 41 46 0.10762 41 47 0.18612 41 50 0.10427 43 47 0.60159 44 47 -0.16899 12 Singlet-A 8.4895 146.04 0.0106 0.000 41 46 0.20618 41 47 0.48911 41 50 0.20480 43 47 -0.18854 44 47 0.24724 45 47 0.11583 45 48 0.13454 13 Singlet-A 8.5159 145.59 0.0130 0.000 38 46 0.10077 41 47 -0.15107 42 47 0.25577 43 47 0.22334 44 47 0.52787 45 48 -0.12233 14 Singlet-A 8.5305 145.34 0.0003 0.000 36 46 -0.10831 45 48 -0.26544 45 49 0.60648 15 Singlet-A 8.5715 144.65 0.0206 0.000 42 47 0.15101 44 48 0.24236 45 47 -0.15197 45 48 0.50943 45 49 0.26915 16 Singlet-A 8.6081 144.03 0.0011 0.000 42 48 0.10279 43 48 0.44043 43 49 -0.12019 44 48 0.39352 44 49 -0.11100 45 48 -0.23751 17 Singlet-A 8.6268 143.72 0.0022 0.000 42 47 -0.26308 43 48 0.40994 44 47 0.12002 44 48 -0.35474 44 49 -0.20011 45 48 0.15581 18 Singlet-A 8.6397 143.50 0.0033 0.000 42 47 0.52308 43 48 0.14001 44 47 -0.24818 44 48 -0.27165 19 Singlet-A 8.6969 142.56 0.0279 0.000 40 46 0.11870 40 49 -0.15477 42 48 0.22580 42 49 -0.15550 43 48 0.18169 44 49 0.53433 45 49 -0.10371 20 Singlet-A 8.7374 141.90 0.0022 0.000 36 46 0.40546 42 47 -0.13616 42 48 0.37141 43 48 -0.16725 43 49 -0.28441 PT3568.600S Thu Sep 29 23:33:38 2022 -19.14162 -19.13933 -19.13776 -19.13424 -19.12831 -19.11970 -19.11860 -19.11782 -19.11036 -1.03775 -1.03136 -1.02735 -1.02382 -1.01714 -1.00742 -1.00431 -0.99959 -0.99316 -0.55789 -0.55719 -0.55423 -0.54968 -0.54425 -0.53272 -0.52921 -0.52739 -0.52387 -0.45489 -0.43730 -0.42295 -0.41854 -0.40425 -0.39011 -0.38585 -0.38214 -0.35941 -0.34121 -0.33841 -0.33572 -0.33299 -0.32256 -0.32183 -0.31697 -0.31634 -0.31114 -0.00667 0.02211 0.02898 0.03348 0.04843 0.08401 0.08853 0.09210 0.09907 0.10458 0.11214 0.12405 0.13493 0.14053 0.14479 0.14949 0.15746 0.15981 0.17007 0.17464 0.18519 0.19175 0.20387 0.20767 0.20999 0.22063 0.22684 0.23500 0.23621 0.24206 0.24375 0.24924 0.25474 0.25688 0.26282 0.26846 0.27270 0.27836 0.28210 0.28602 0.29420 0.29523 0.29972 0.30522 0.31801 0.32477 0.32660 0.40325 0.42094 0.43964 0.44810 0.44926 0.46370 0.49370 0.50081 0.51978 0.53083 0.53736 0.54456 0.55459 0.56841 0.57268 0.57757 0.59392 0.59843 0.60274 0.61720 0.63307 0.65007 0.65542 0.65767 0.67541 0.91210 0.93077 0.93980 0.95418 0.95624 0.98266 0.99253 0.99339 1.00457 1.01425 1.01866 1.02391 1.03772 1.04634 1.05075 1.05209 1.05621 1.06142 1.07085 1.08041 1.08215 1.09617 1.10598 1.11132 1.12127 1.12468 1.17231 1.20976 1.24212 1.25950 1.26900 1.27628 1.28852 1.29277 1.30421 1.31062 1.32885 1.33834 1.35729 1.36617 1.37456 1.39395 1.40824 1.42644 1.43728 1.45370 1.46791 1.47021 1.47824 1.48639 1.50227 1.51458 1.51754 1.53339 1.56804 1.58982 1.60076 1.61164 1.64358 1.65762 1.69316 1.71085 1.72477 1.73701 1.74540 1.75277 1.78772 1.79923 1.80534 1.82257 1.82538 1.84005 2.01049 2.02266 2.02989 2.03366 2.04336 2.15492 2.20471 2.23782 2.26194 2.27888 2.29399 2.31051 2.32740 2.33275 2.36716 2.39763 2.41279 2.43330 2.47720 2.49692 2.51989 2.52650 2.53875 2.62415 2.64889 2.66865 2.67516 2.68186 2.71048 2.72614 2.75774 2.76716 2.79242 2.80043 2.85301 2.90032 3.05201 3.06548 3.06960 3.07390 3.09843 3.10855 3.11780 3.12207 3.13527 3.14035 3.14832 3.16047 3.16276 3.17283 3.18994 3.21246 3.21975 3.23588 3.28082 3.29736 3.30380 3.30898 3.31900 3.32496 3.33761 3.33987 3.38389 3.66584 3.67282 3.67942 3.68825 3.71274 3.74887 3.75005 3.75744 3.76953 3.89467 3.89839 3.90576 3.91075 3.91730 3.92213 3.93796 3.94111 3.94287 4.97590 4.99899 5.00234 5.01371 5.01641 5.02889 5.03627 5.04762 5.07463 5.37053 5.37786 5.39248 5.40025 5.40638 5.42925 5.44844 5.46985 5.55286 5.64170 5.64646 5.65655 5.66241 5.67076 5.67620 5.69674 5.72645 5.75052 49.87062 49.89605 49.90682 49.91503 49.91730 49.92609 49.94327 49.96073 49.96202 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 -0.761733 0.398349 0.310938 0.270537 0.406612 0.344436 -0.659512 0.356806 -0.737232 0.289401 0.348884 0.410879 -0.690648 0.337637 -0.672303 0.382429 -0.632022 0.339710 -0.744682 0.297097 0.404708 -0.778532 0.414467 0.307320 -0.641407 0.331679 0.366181 -0.00000 -0.0996 1.6636 -0.9942 1.9406 -56.6412 -55.5870 -56.9818 -1.8665 3.2517 0.3758 -0.2379 0.8163 -0.5785 -1.8665 3.2517 0.3758 -5.1989 33.7426 -4.9174 0.3701 48.1306 -24.2479 -2.7113 -46.0473 8.3667 4.8455 -1059.3707 -812.7231 -596.2408 61.7010 90.8887 -45.6509 7.1811 -8.9237 -3.6020 -307.3362 -277.4953 -219.2573 1.8567 -17.4541 -23.8602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2914348 RMSD=1.745e-09 PG=C01 [X(H18O9)] 0 2.7478191012 0.4931065403 0.4333590262 0 2.2015061531 1.1096628178 -0.1270386866 0 3.6245260937 0.8779474513 0.5206715509 0 -3.6439198635 1.659112716 -0.3226107259 0 -2.4912191014 -0.4987152365 -0.4905693142 0 2.3201275444 -1.1543540327 -0.3885127539 0 0.99630647 1.9009562929 -0.9897355893 0 0.6147326533 1.2389875158 -1.5967817066 0 -0.8138269475 2.108060475 1.2027612375 0 -0.8233386715 2.83876092 1.8287271214 0 0.2938302028 2.1236224066 -0.352660289 0 -0.3298123661 1.3558069333 1.6542976949 0 -1.9798424922 -1.2752481342 -0.7973994117 0 -1.3869044146 -0.9449328243 -1.4962696172 0 -3.1440951076 1.0235468645 0.196744659 0 -2.3852865828 1.5087754235 0.5827345192 0 1.7833576963 -1.8256673696 -0.8476518277 0 1.1731585552 -2.1697000749 -0.1687707206 0 0.1767069203 -0.4002840802 -2.4127352988 0 0.2907047812 -0.5615513761 -3.3541323285 0 0.8242243533 -0.9890445787 -1.9341396549 0 -0.3130112725 -2.2410430192 0.9937893652 0 -1.0235230772 -1.9285146626 0.3606390075 0 -0.6388857171 -3.0423454765 1.4139927142 0 0.5831072717 0.1116457943 2.2119339883 0 1.4572547259 0.1877149251 1.7884180486 0 0.2363069295 -0.7580929162 1.9302890968 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:2.7478,.4931,.4334;2.2015,1.1097,-.127;3.6245,.8779,.5207;-3.6439,1.6591,-.3226;-2.4912,-.4987,-.4906;2.3201,-1.1544,-.3885;.9963,1.901,-.9897;.6147,1.239,-1.5968;-.8138,2.1081,1.2028;-.8233,2.8388,1.8287;.2938,2.1236,-.3527;-.3298,1.3558,1.6543;-1.9798,-1.2752,-.7974;-1.3869,-.9449,-1.4963;-3.1441,1.0235,.1967;-2.3853,1.5088,.5827;1.7834,-1.8257,-.8477;1.1732,-2.1697,-.1688;.1767,-.4003,-2.4127;.2907,-.5616,-3.3541;.8242,-.989,-1.9341;-.313,-2.241,.9938;-1.0235,-1.9285,.3606;-.6389,-3.0423,1.414;.5831,.1116,2.2119;1.4573,.1877,1.7884;.2363,-.7581,1.9303; 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 CONF6 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 45 612.9909054447 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) -0.0257843173 0.000000 0.996316 0.000000 0.961427 1.580572 0.000000 6.541054 5.874449 7.358781 0.000000 5.411550 4.974003 6.349815 2.452173 0.000000 1.890111 2.282151 2.580372 6.594680 4.856885 0.000000 2.659894 1.680148 3.199284 4.694171 4.262678 3.383621 0.000000 3.037741 2.166730 3.697677 4.464990 3.726963 3.177478 0.975862 0.000000 3.985647 3.443457 4.655900 3.246188 3.532180 4.795537 2.850705 3.260906 0.000000 4.494698 3.995558 5.033816 3.738382 4.393143 5.544592 3.483435 4.044927 0.962209 0.000000 3.049339 2.172153 3.661687 3.965167 3.827816 3.853868 0.974124 1.559934 1.909577 2.553026 0.000000 3.421514 3.105047 4.141286 3.870849 3.565303 4.182842 3.007772 3.387526 1.002018 1.572624 2.237488 0.000000 5.195443 4.860130 6.146748 3.406619 0.979109 4.321058 4.356918 3.700299 4.099636 5.015886 4.113356 3.956750 0.000000 4.784074 4.355783 5.701349 3.640419 1.558863 3.874670 3.746379 2.964146 4.115089 5.068486 3.680862 4.041896 0.974219 0.000000 5.920473 5.356090 6.777932 0.960988 1.793301 5.911303 4.395510 4.170364 2.760143 3.368127 3.651211 3.186698 2.761931 3.135112 0.000000 5.234756 4.658512 6.043149 1.557694 2.278864 5.493314 3.749885 3.717955 1.792501 2.400217 2.903561 2.323063 3.133679 3.367448 0.979911 0.000000 2.819200 3.051278 3.545665 6.471067 4.490024 0.974470 3.811478 3.364371 5.140406 5.976183 4.249776 4.565853 3.803572 3.353649 5.786932 5.526492 0.000000 3.151612 3.437072 3.971484 6.155300 4.040224 1.547499 4.156381 3.737674 4.912072 5.749842 4.386303 4.244019 3.337160 3.133086 5.382296 5.172859 0.975490 0.000000 3.938149 3.406488 4.703850 4.817357 3.289717 3.043082 2.827080 1.882779 4.510517 5.429688 3.260020 4.458831 2.832945 1.892467 4.456950 4.379630 2.657542 3.026405 0.000000 4.636249 4.105880 5.310426 5.440840 3.992874 3.642097 3.485999 2.536773 5.395563 6.298035 4.027282 5.398674 3.493083 2.532392 5.188363 5.190964 3.179378 3.675785 0.961889 0.000000 3.391466 3.093072 4.165747 5.438205 3.649176 2.157317 3.045261 2.263145 4.702703 5.614777 3.531443 4.439258 3.039224 2.254499 4.933432 4.782752 1.673419 2.152262 0.997483 1.575999 0.000000 4.142262 4.336621 5.045408 5.295194 3.159686 3.166239 4.775442 4.436483 4.382829 5.173197 4.607764 3.657032 2.630483 3.005585 4.394071 4.304002 2.821029 1.888210 3.902900 4.699956 3.381357 0.000000 4.482472 4.457484 5.431961 4.494928 2.218787 3.512912 4.535203 4.067978 4.128811 4.992221 4.320189 3.597437 1.637790 2.132508 3.638455 3.703875 3.057634 2.272412 3.386391 4.170768 3.092375 1.001689 0.000000 4.993079 5.261347 5.860324 5.843777 3.678118 3.945795 5.734806 5.382019 5.157703 5.898596 5.538795 4.415543 3.132260 3.664464 4.928412 4.945059 3.530241 2.559327 4.721179 5.454676 4.191268 0.961692 1.580544 0.000000 2.827511 3.014307 3.563399 5.165881 4.138544 3.373769 3.690942 3.972180 2.637333 3.092264 3.272442 1.640828 4.189066 4.329905 4.334119 3.663008 3.815082 3.349695 4.670632 5.614249 4.296462 2.796793 3.189171 3.475290 0.000000 1.896050 2.252304 2.603971 5.713443 4.610360 2.699023 3.296332 3.643432 3.031259 3.497253 3.112155 2.139167 4.543165 4.490134 4.940087 4.238396 3.333004 3.077126 4.431166 5.326168 3.955114 3.108720 3.559668 3.868758 0.974313 0.000000 3.180250 3.403398 4.017920 5.096528 3.656122 3.142638 4.021776 4.070843 3.137979 3.751069 3.676880 2.205728 3.552331 3.796186 4.196014 3.718514 3.354107 2.697476 4.358146 5.288355 3.915711 1.837913 2.328274 2.500067 0.977773 1.550933 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:2.4261,1.4319,.1006;1.8002,1.5422,-.6666;3.1453,2.059,-.0171;-3.9034,.1663,-.958;-2.1865,-1.3869,-.1499;2.5714,-.4524,.1302;.5331,1.4693,-1.7675;.424,.5271,-1.9971;-1.5083,2.0682,.1301;-1.7934,2.9594,.3541;-.2734,1.7277,-1.2862;-.8914,1.7764,.8637;-1.4476,-2.0256,-.0806;-.8915,-1.8765,-.8665;-3.3117,.0078,-.2175;-2.7679,.8162,-.1126;2.2995,-1.3838,.0399;1.7331,-1.5585,.8147;.5564,-1.3508,-1.9658;.8205,-1.8682,-2.7325;1.2808,-1.4433,-1.2863;.199,-1.5521,1.9155;-.4907,-1.7803,1.2258;.0609,-2.1424,2.6621;.2584,1.244,1.9063;1.1207,1.3839,1.4749;.2018,.2801,2.0601; 0.7966970 0.6661045 0.5837245 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= 1.81D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 560 560 560 560 560 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.298738066666 -688.318532661426 -0.019794594760 -688.318657214334 -0.000124552908 -688.318734033928 -0.000076819594 -688.318747871867 -0.000013837939 -688.318748391301 -0.000000519433 -688.318748455006 -0.000000063706 -688.318748462932 -0.000000007925 -688.318748463009 -0.000000000077 -688.318748463 9 6.859995431244e+02 -2.854317740412e+03 8.670343276974e+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. PT1161S Thu Sep 29 23:36:04 2022 -19.13959 -19.13733 -19.13589 -19.13270 -19.12747 -19.11859 -19.11773 -19.11712 -19.10975 -1.03511 -1.02869 -1.02474 -1.02138 -1.01487 -1.00509 -1.00208 -0.99724 -0.99112 -0.55495 -0.55431 -0.55139 -0.54705 -0.54196 -0.53042 -0.52702 -0.52522 -0.52207 -0.45383 -0.43622 -0.42184 -0.41724 -0.40387 -0.38956 -0.38525 -0.38181 -0.35925 -0.33983 -0.33706 -0.33437 -0.33189 -0.32216 -0.32113 -0.31648 -0.31602 -0.31110 -0.00663 0.02157 0.02801 0.03229 0.04784 0.08311 0.08782 0.09175 0.09831 0.10472 0.11280 0.12410 0.13425 0.13972 0.14384 0.14791 0.15630 0.15876 0.16860 0.17311 0.18423 0.18902 0.20167 0.20454 0.20629 0.21726 0.22445 0.23141 0.23191 0.23833 0.24049 0.24782 0.24950 0.25549 0.26068 0.26572 0.27052 0.27383 0.27904 0.28249 0.28819 0.29274 0.29499 0.30139 0.31238 0.31897 0.31976 0.38437 0.38883 0.42633 0.43341 0.43959 0.44335 0.47017 0.47578 0.48039 0.49663 0.50120 0.50867 0.51323 0.51688 0.52684 0.53591 0.53916 0.54664 0.55783 0.56291 0.57005 0.57903 0.58142 0.58448 0.60288 0.63061 0.64332 0.64974 0.65801 0.66199 0.66821 0.68198 0.69171 0.70892 0.71141 0.72311 0.74655 0.76192 0.77652 0.78786 0.79455 0.81269 0.82481 0.83415 0.83538 0.84593 0.85044 0.85852 0.86566 0.87116 0.87735 0.87978 0.88538 0.90028 0.90815 0.91202 0.92135 0.92647 0.93461 0.93729 0.94981 0.95695 0.96115 0.97194 0.97613 0.97831 0.99493 1.00786 1.01464 1.02016 1.02388 1.03636 1.04283 1.04571 1.05010 1.05257 1.06605 1.07501 1.08330 1.09570 1.09912 1.10539 1.11267 1.11664 1.12795 1.12986 1.15564 1.15669 1.17207 1.18505 1.19675 1.20428 1.21570 1.22005 1.22265 1.22639 1.23508 1.25262 1.26919 1.27635 1.28578 1.29722 1.31591 1.33663 1.34245 1.35718 1.37455 1.38208 1.39120 1.40113 1.40743 1.41767 1.42971 1.43890 1.45520 1.46254 1.46750 1.47834 1.49059 1.49943 1.51251 1.52728 1.53256 1.54314 1.54845 1.55921 1.57254 1.59805 1.62982 1.64329 1.65643 1.68832 1.69665 1.72316 1.72903 1.74347 1.75894 1.77694 1.79756 1.81904 1.84930 1.89660 1.93312 1.96154 2.00201 2.01559 2.05056 2.07960 2.09169 2.12035 2.14955 2.16012 2.18071 2.18409 2.20314 2.21435 2.25339 2.27410 2.30691 2.31494 2.68409 2.69817 2.71390 2.72109 2.74422 2.75064 2.76004 2.77569 2.79695 2.83699 2.84813 2.86529 2.87349 2.89645 2.95344 2.97054 3.02089 3.05271 3.05908 3.13082 3.14723 3.15226 3.16174 3.18368 3.19310 3.21531 3.22439 3.24420 3.25914 3.26322 3.28796 3.29516 3.30965 3.34030 3.35080 3.36148 3.37556 3.38924 3.39296 3.39743 3.40868 3.41680 3.42203 3.44058 3.44485 3.44992 3.46372 3.46857 3.47523 3.48426 3.49519 3.49752 3.50374 3.51204 3.51933 3.53499 3.54180 3.54573 3.56569 3.57411 3.57726 3.60191 3.61604 3.77130 3.79907 3.80884 3.81408 3.82795 3.83146 3.85160 3.92930 3.99361 4.00392 4.02866 4.03725 4.03980 4.06386 4.13706 4.14836 4.15275 4.16532 4.17727 4.18072 4.19855 4.20832 4.21451 4.26545 4.28641 4.29932 4.31811 4.32074 4.32902 4.33820 4.35299 4.35791 4.37391 4.37785 4.38245 4.38616 4.62819 4.63188 4.64195 4.64557 4.65385 4.67825 4.71600 4.73526 4.76795 4.82496 4.83826 4.84216 4.86001 4.86546 4.87168 4.88213 4.88464 4.90883 5.07356 5.08120 5.08648 5.10170 5.12471 5.12838 5.13244 5.14555 5.15055 5.17444 5.18660 5.19791 5.20718 5.20918 5.21720 5.24217 5.24995 5.25979 5.27222 5.27464 5.28660 5.30478 5.30901 5.32871 5.33865 5.34113 5.35023 5.35854 5.37686 5.38051 5.39121 5.39733 5.40200 5.41778 5.43440 5.44202 5.45964 5.46916 5.47885 5.48849 5.50544 5.51579 5.52202 5.53356 5.54290 5.55941 5.56107 5.57268 5.57859 5.58686 5.59497 5.59809 5.60823 5.62056 5.63000 5.65177 5.65955 5.69031 5.71402 5.72417 5.74358 5.74830 5.76556 5.77735 5.78452 5.80577 5.82053 5.83065 5.87151 5.88148 5.89600 5.90441 6.91046 6.91848 6.92839 6.93326 6.97100 6.99836 7.00188 7.01009 7.01635 7.01910 7.03413 7.04554 7.06486 7.06593 7.10345 7.12221 7.13312 7.18724 14.34546 14.35363 14.36208 14.36340 14.37044 14.39346 14.39776 14.40537 14.40688 14.41237 14.41690 14.41820 14.42274 14.43240 14.43528 14.44036 14.44903 14.45825 14.46355 14.47297 14.47597 14.48212 14.48567 14.49316 14.50185 14.50574 14.51292 14.65295 14.66343 14.66597 14.67212 14.68075 14.69386 14.69762 14.70445 14.71603 15.02624 15.03383 15.03744 15.04207 15.06963 15.07285 15.07971 15.08138 15.08506 49.99626 50.01093 50.02222 50.03510 50.03612 50.06085 50.06786 50.08501 50.09904 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 -0.720055 0.455144 0.267504 0.231612 0.418905 0.326808 -0.686412 0.354166 -0.761985 0.250141 0.344683 0.504409 -0.748375 0.351664 -0.676391 0.426491 -0.661861 0.332719 -0.746345 0.258471 0.478605 -0.761828 0.495448 0.264762 -0.696969 0.325079 0.373609 -0.00000 -0.0958 1.5571 -0.9190 1.8106 -56.1163 -55.0748 -56.4981 -1.6829 2.9825 0.3338 -0.2199 0.8216 -0.6017 -1.6829 2.9825 0.3338 -4.9916 32.4072 -4.7868 0.4031 45.6604 -23.1264 -2.5309 -44.2921 8.1266 4.7809 -1051.5297 -808.1881 -591.7007 62.1663 86.9133 -44.5331 6.2870 -9.6764 -3.3303 -304.8005 -277.8246 -217.3917 1.8678 -17.5831 -22.8542 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF6 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3187485 RMSD=8.881e-09 Dipole=0.1561748,0.693438,-0.0470576 Quadrupole=-0.9098536,1.28679,-0.3769365,-1.7002744,1.5772429,0.3903632 PG=C01 [X(H18O9)] 0 2.7478191012 0.4931065403 0.4333590262 0 2.2015061531 1.1096628178 -0.1270386866 0 3.6245260937 0.8779474513 0.5206715509 0 -3.6439198635 1.659112716 -0.3226107259 0 -2.4912191014 -0.4987152365 -0.4905693142 0 2.3201275444 -1.1543540327 -0.3885127539 0 0.99630647 1.9009562929 -0.9897355893 0 0.6147326533 1.2389875158 -1.5967817066 0 -0.8138269475 2.108060475 1.2027612375 0 -0.8233386715 2.83876092 1.8287271214 0 0.2938302028 2.1236224066 -0.352660289 0 -0.3298123661 1.3558069333 1.6542976949 0 -1.9798424922 -1.2752481342 -0.7973994117 0 -1.3869044146 -0.9449328243 -1.4962696172 0 -3.1440951076 1.0235468645 0.196744659 0 -2.3852865828 1.5087754235 0.5827345192 0 1.7833576963 -1.8256673696 -0.8476518277 0 1.1731585552 -2.1697000749 -0.1687707206 0 0.1767069203 -0.4002840802 -2.4127352988 0 0.2907047812 -0.5615513761 -3.3541323285 0 0.8242243533 -0.9890445787 -1.9341396549 0 -0.3130112725 -2.2410430192 0.9937893652 0 -1.0235230772 -1.9285146626 0.3606390075 0 -0.6388857171 -3.0423454765 1.4139927142 0 0.5831072717 0.1116457943 2.2119339883 0 1.4572547259 0.1877149251 1.7884180486 0 0.2363069295 -0.7580929162 1.9302890968