Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF9 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.6489,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2283,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.613,-.7473,-3.3118;2.338,.2408,-.3414;1.8839,-.3857,-.9608;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6608;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211483/Gau-24515.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211483/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9812 0.9755 1.6884 1.7646 1.8412 1.8523 0.9754 0.9883 1.7288 1.7326 0.9823 0.9616 0.9883 1.8756 0.9626 0.9913 1.8364 1.7191 1.696 0.9621 1.8292 0.9757 1.8594 0.9616 0.9912 0.9615 1.8146 0.9744 0.9768 0.9761 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 11 11 26 1 1 1 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 26 27 27 104.5737 106.3101 97.4807 164.0586 124.5169 97.432 96.6847 106.1546 127.0345 98.7495 115.1615 109.9271 111.135 105.723 114.8174 98.5107 98.6984 119.8524 110.5352 105.7685 98.726 118.4871 98.6387 103.2584 96.0612 163.854 99.3406 102.7485 104.3993 99.7839 120.9351 94.6066 106.3099 110.7533 122.1917 97.4912 102.5168 103.1212 162.6616 97.0312 99.7548 104.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 13 9 7 9 1 13 9 19 1 1 13 9 7 9 1 13 9 19 2 3 5 6 11 12 20 24 26 27 2 3 5 6 11 12 20 24 26 27 17 13 15 17 25 22 19 22 25 25 17 13 15 17 25 22 19 22 25 25 7 6 9 3 3 1 5 4 1 4 7 6 9 3 3 1 5 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.931 171.8423 174.7014 171.1746 177.5114 172.323 168.6873 173.7552 171.396 181.5965 193.1559 182.8009 181.4906 177.9529 173.9573 180.6862 174.641 190.0001 184.9954 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 6 6 10 10 12 12 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 21 12 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 22 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 5 14 24 5 14 24 6 18 6 18 16 21 27 16 21 27 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 11 27 11 27 11 27 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 27 11 26 11 26 11 26 7 7 -126.9096 120.1792 -25.9186 -20.2397 -133.1509 80.7513 54.9771 -51.8544 -46.6476 -153.4791 124.1019 -110.1862 27.2994 17.3006 143.0125 -79.5018 -161.0654 -45.5824 54.1905 -50.3801 47.9876 107.7325 2.7482 -122.2971 132.7186 10.6773 -94.307 -176.8461 -71.8898 -57.0426 47.9138 49.7932 154.7496 132.8535 28.1984 -99.8168 155.5281 18.1982 -86.4569 -126.3023 -26.1868 97.8109 -162.0736 -12.7385 87.377 114.919 11.0399 -120.1674 135.9535 3.5717 -100.3074 -52.7168 163.853 45.8988 -3.5261 -102.228 97.4881 -1.2138 -150.4949 110.8031 -58.2793 42.1023 -57.9591 -173.7816 54.0426 -3.919 -102.0038 97.0907 -0.9941 -134.7224 127.1928 -54.4614 50.3182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 315 A 306 A 468 315 616.1704170290 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= 2.14D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 19 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00185 0.00396 0.00417 0.00527 0.00613 0.00636 0.00797 0.00861 0.00874 0.01044 0.01431 0.01586 0.01913 0.02378 0.02582 0.02939 0.03115 0.03388 0.03582 0.03757 0.04174 0.04460 0.04486 0.04499 0.04784 0.04897 0.04959 0.05091 0.05301 0.05409 0.05455 0.05639 0.05731 0.05986 0.06038 0.06208 0.06262 0.06313 0.06481 0.06553 0.06869 0.06920 0.07080 0.07128 0.07165 0.07341 0.07611 0.07814 0.08044 0.08773 0.09140 0.09646 0.09909 0.11427 0.13429 0.16212 0.38819 0.40927 0.42220 0.46800 0.47197 0.47692 0.48111 0.48915 0.49402 0.49921 0.51409 0.51516 0.53341 0.54967 0.55065 0.55131 0.55148 0.61806 -1.98409968e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.85626 1.84948 3.28437 3.39179 3.47713 3.51219 1.84779 1.86801 3.33129 3.33476 1.85906 1.82306 1.86766 3.50813 1.82420 1.87111 3.49287 3.32772 3.28842 1.82394 3.47584 1.85042 3.48037 1.82356 1.87081 1.82326 3.44990 1.84838 1.85069 1.84932 1.85129 1.83418 1.86410 1.72235 2.88575 2.22124 1.68455 1.61167 1.85984 2.24899 1.71028 2.02523 1.93582 1.87459 1.85161 2.05892 1.68650 1.72182 2.11963 1.88277 1.85338 1.67975 2.10445 1.75684 1.81169 1.70689 2.90570 1.75103 1.91203 1.83539 1.74231 2.18021 1.58867 1.85809 1.89997 2.14580 1.72737 1.83386 1.81111 2.88909 1.72546 1.77380 1.82823 3.08380 3.11832 2.95337 3.05039 2.92742 3.07370 2.98312 2.95776 3.06977 3.01825 3.11168 3.35294 3.19090 3.23215 3.11076 3.02008 3.18961 3.05637 3.31833 3.19419 -2.19217 2.10766 -0.48039 -0.30839 -2.29175 1.40339 0.84188 -1.08011 -0.96063 -2.88263 2.13448 -1.86919 0.52203 0.25640 2.53591 -1.35606 -2.72917 -0.69447 1.02156 -1.01401 0.74631 1.86344 0.01241 -2.10475 2.32741 0.25078 -1.60025 -3.00842 -1.03183 -0.86773 1.10885 0.93317 2.90975 2.27017 0.41943 -1.74587 2.68657 0.35970 -1.49104 -2.26979 -0.47932 1.63438 -2.85833 -0.29455 1.49592 1.98512 0.15595 -2.07973 2.37428 0.09811 -1.73106 -1.02161 2.74452 0.66994 -0.00467 -1.76651 1.73840 -0.02344 -2.59787 1.92348 -1.17587 0.62278 -0.84425 -2.90617 1.06415 -0.00900 -1.77085 1.73438 -0.02748 -2.33516 2.18617 -0.86965 1.01605 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00036 0.00036 -0.00019 0.00033 -0.00006 -0.00002 -0.00007 0.00018 -0.00002 -0.00001 -0.00006 -0.00018 -0.00001 -0.00004 0.00040 0.00035 0.00002 -0.00001 0.00070 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00067 0.00000 -0.00007 -0.00003 -0.00005 0.00006 -0.00048 -0.00065 -0.00017 0.00006 0.00034 -0.00010 0.00006 -0.00016 -0.00007 -0.00001 -0.00015 0.00005 -0.00002 0.00016 -0.00008 -0.00035 0.00010 -0.00005 0.00004 0.00002 0.00011 0.00019 0.00024 0.00003 -0.00011 -0.00062 -0.00028 0.00000 0.00010 -0.00004 -0.00026 -0.00006 0.00013 0.00015 0.00031 -0.00025 0.00007 -0.00011 -0.00053 -0.00027 -0.00004 0.00047 0.00019 -0.00014 0.00063 -0.00012 0.00032 -0.00002 0.00003 -0.00007 0.00055 0.00012 -0.00093 -0.00033 -0.00009 0.00043 -0.00026 -0.00014 -0.00004 -0.00051 0.00007 0.00035 0.00044 0.00035 -0.00019 -0.00010 -0.00019 -0.00090 -0.00057 -0.00016 0.00016 -0.00014 -0.00020 0.00009 0.00011 0.00005 0.00034 0.00057 0.00098 0.00092 -0.00091 -0.00077 -0.00021 -0.00003 -0.00004 0.00014 -0.00011 0.00007 0.00032 -0.00011 0.00013 -0.00030 0.00012 -0.00031 -0.00021 -0.00032 -0.00026 -0.00037 -0.00020 -0.00031 -0.00002 -0.00036 -0.00008 -0.00042 -0.00016 -0.00050 0.00013 -0.00015 0.00016 -0.00012 0.00021 -0.00007 -0.00032 -0.00009 -0.00000 0.00045 0.00015 0.00008 -0.00021 0.00019 -0.00011 -0.00051 -0.00026 0.00049 0.00050 0.00058 -0.00022 0.00034 -0.00014 0.00042 -0.00012 0.00044 0.00047 0.00032 -0.00001 0.00001 -0.00002 -0.00011 -0.00027 -0.00035 0.00001 -0.00002 -0.00008 -0.00049 0.00003 -0.00001 -0.00000 -0.00032 -0.00000 0.00002 -0.00034 0.00003 -0.00025 -0.00001 -0.00000 0.00000 -0.00013 -0.00000 -0.00001 -0.00001 -0.00015 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00007 0.00009 -0.00007 -0.00008 -0.00001 0.00001 0.00003 -0.00016 0.00021 0.00005 0.00000 -0.00002 -0.00003 0.00008 -0.00002 -0.00013 0.00008 0.00007 0.00001 0.00026 -0.00012 -0.00011 0.00012 -0.00003 0.00005 -0.00006 0.00002 -0.00011 0.00006 0.00001 -0.00003 0.00005 -0.00002 -0.00013 0.00007 0.00001 0.00006 -0.00006 -0.00000 0.00016 0.00004 -0.00035 -0.00023 0.00007 0.00009 0.00004 0.00009 -0.00004 -0.00013 0.00003 -0.00004 -0.00020 -0.00024 -0.00020 0.00007 0.00009 0.00009 0.00003 0.00000 -0.00007 -0.00022 0.00002 -0.00008 -0.00024 0.00000 0.00017 0.00022 0.00022 0.00027 -0.00018 -0.00027 -0.00024 -0.00016 -0.00025 -0.00022 0.00008 0.00004 0.00006 -0.00005 -0.00012 -0.00008 -0.00007 0.00003 0.00004 0.00000 0.00000 0.00007 0.00002 0.00006 0.00001 0.00010 0.00005 0.00010 0.00005 0.00001 -0.00004 -0.00001 -0.00006 -0.00017 -0.00023 0.00001 -0.00004 0.00004 -0.00002 -0.00022 -0.00009 -0.00008 0.00005 -0.00008 0.00005 0.00013 0.00008 0.00005 0.00003 0.00003 0.00014 0.00014 0.00030 0.00030 -0.00022 -0.00000 0.00025 0.00029 0.00023 0.00012 0.00010 0.00014 0.00012 0.00020 0.00019 -0.00013 -0.00025 -0.00004 0.00002 0.00034 0.00025 -0.00046 -0.00002 -0.00005 -0.00004 -0.00015 -0.00031 0.00001 -0.00002 -0.00006 -0.00050 -0.00001 -0.00002 0.00006 0.00038 -0.00023 -0.00003 0.00070 -0.00002 -0.00014 -0.00002 -0.00005 -0.00002 0.00052 0.00002 -0.00008 -0.00002 -0.00005 0.00008 -0.00048 -0.00074 -0.00010 0.00015 0.00026 -0.00018 0.00004 -0.00015 -0.00003 -0.00017 0.00006 0.00010 -0.00002 0.00014 -0.00011 -0.00027 0.00008 -0.00018 0.00011 0.00009 0.00012 0.00045 0.00012 -0.00008 0.00002 -0.00064 -0.00023 -0.00005 0.00012 -0.00015 -0.00020 -0.00005 0.00009 0.00020 0.00029 -0.00037 0.00013 -0.00009 -0.00047 -0.00033 -0.00005 0.00063 0.00023 -0.00049 0.00040 -0.00005 0.00040 0.00001 0.00012 -0.00011 0.00042 0.00015 -0.00096 -0.00053 -0.00033 0.00024 -0.00019 -0.00005 0.00006 -0.00048 0.00007 0.00028 0.00021 0.00037 -0.00027 -0.00034 -0.00018 -0.00072 -0.00035 0.00006 0.00043 -0.00032 -0.00047 -0.00015 -0.00005 -0.00020 0.00012 0.00065 0.00102 0.00099 -0.00096 -0.00089 -0.00029 -0.00010 -0.00001 0.00018 -0.00011 0.00008 0.00039 -0.00009 0.00019 -0.00029 0.00022 -0.00026 -0.00011 -0.00027 -0.00025 -0.00041 -0.00021 -0.00037 -0.00019 -0.00059 -0.00007 -0.00047 -0.00012 -0.00052 -0.00009 -0.00024 0.00008 -0.00007 0.00013 -0.00002 -0.00019 -0.00001 0.00005 0.00048 0.00019 0.00022 -0.00007 0.00048 0.00019 -0.00073 -0.00026 0.00074 0.00079 0.00081 -0.00010 0.00044 0.00001 0.00055 0.00008 0.00062 0.00034 0.00007 1.85622 1.84950 3.28472 3.39205 3.47667 3.51217 1.84774 1.86796 3.33114 3.33445 1.85907 1.82304 1.86760 3.50763 1.82419 1.87109 3.49293 3.32810 3.28819 1.82391 3.47654 1.85041 3.48024 1.82354 1.87076 1.82324 3.45042 1.84840 1.85061 1.84930 1.85124 1.83425 1.86362 1.72160 2.88565 2.22139 1.68481 1.61149 1.85989 2.24884 1.71025 2.02506 1.93588 1.87469 1.85159 2.05906 1.68640 1.72155 2.11971 1.88259 1.85349 1.67984 2.10457 1.75728 1.81181 1.70681 2.90572 1.75038 1.91180 1.83533 1.74242 2.18006 1.58847 1.85803 1.90007 2.14600 1.72766 1.83348 1.81124 2.88900 1.72499 1.77347 1.82819 3.08443 3.11855 2.95288 3.05080 2.92738 3.07410 2.98313 2.95788 3.06966 3.01866 3.11183 3.35198 3.19037 3.23182 3.11100 3.01989 3.18957 3.05643 3.31785 3.19426 -2.19188 2.10787 -0.48002 -0.30866 -2.29209 1.40320 0.84116 -1.08046 -0.96057 -2.88219 2.13416 -1.86967 0.52188 0.25635 2.53571 -1.35593 -2.72851 -0.69345 1.02255 -1.01498 0.74542 1.86315 0.01231 -2.10476 2.32759 0.25066 -1.60017 -3.00802 -1.03192 -0.86754 1.10856 0.93339 2.90949 2.27006 0.41916 -1.74612 2.68616 0.35949 -1.49141 -2.26999 -0.47992 1.63431 -2.85880 -0.29467 1.49540 1.98503 0.15570 -2.07965 2.37421 0.09824 -1.73108 -1.02180 2.74451 0.66999 -0.00419 -1.76632 1.73862 -0.02351 -2.59738 1.92367 -1.17660 0.62252 -0.84351 -2.90537 1.06496 -0.00910 -1.77042 1.73439 -0.02693 -2.33508 2.18679 -0.86931 1.01613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.001007 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.862501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9823 0.9787 1.738 1.7949 1.84 1.8586 0.9778 0.9885 1.7628 1.7647 0.9838 0.9647 0.9883 1.8564 0.9653 0.9901 1.8483 1.761 1.7402 0.9652 1.8393 0.9792 1.8417 0.965 0.99 0.9648 1.8256 0.9781 0.9793 0.9786 0.9797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 11 11 26 1 1 1 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 26 27 27 105.0905 106.8053 98.6832 165.3412 127.2678 96.5178 92.3421 106.5612 128.8578 97.992 116.0371 110.9144 107.4059 106.0895 117.9674 96.6296 98.6532 121.4459 107.8749 106.1906 96.2426 120.5759 100.6594 103.8019 97.7974 166.4845 100.3265 109.5511 105.1599 99.8267 124.9168 91.0243 106.4605 108.8604 122.9452 98.9713 105.0722 103.7688 165.5326 98.8614 101.631 104.7501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 1 13 9 7 9 1 13 9 19 1 1 13 9 7 9 1 13 9 2 3 5 6 11 12 20 24 26 27 2 3 5 6 11 12 20 24 26 17 13 15 17 25 22 19 22 25 25 17 13 15 17 25 22 19 22 25 7 6 9 3 3 1 5 4 1 4 7 6 9 3 3 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6667 169.2154 174.7747 167.7289 176.1098 170.9202 169.4674 175.8848 172.9327 178.2862 192.1095 182.8252 185.1887 178.2335 173.0377 182.7514 175.1172 190.1264 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 6 6 10 10 12 12 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 21 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 5 14 24 5 14 24 6 18 6 18 16 21 27 16 21 27 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 11 27 11 27 11 27 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 27 11 26 11 26 11 26 7 -125.602 120.7601 -27.5242 -17.6696 -131.3075 80.4082 48.2363 -61.8859 -55.0403 -165.1625 122.2966 -107.0969 29.9099 14.6904 145.2969 -77.6962 -156.3696 -39.7903 58.5313 -58.0987 42.7605 106.7672 0.7111 -120.5933 133.3506 14.3685 -91.6876 -172.3695 -59.1197 -49.7171 63.5327 53.4667 166.7165 130.0713 24.0315 -100.031 153.9292 20.6095 -85.4303 -130.0496 -27.4631 93.643 -163.7705 -16.8765 85.71 113.7391 8.935 -119.1599 136.036 5.6215 -99.1826 -58.5342 157.2497 38.3846 -0.2673 -101.2133 99.6032 -1.3428 -148.8468 110.2072 -67.3724 35.6826 -48.3717 -166.511 60.9715 -0.5154 -101.4625 99.3728 -1.5742 -133.7949 125.2581 -49.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264825888 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.649,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2284,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.6129,-.7473,-3.3118;2.338,.2408,-.3415;1.8839,-.3857,-.9609;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6609;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; 0.000000 0.981170 0.000000 0.975479 1.547876 0.000000 4.391805 4.828337 3.848674 0.000000 3.051573 3.579451 2.217437 2.108684 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0.5812260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.34D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 3.09167656e-01 8.40012891e-01 7.33698808e-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 0.002471457 -0.001177647 -0.001186798 -0.001322535 0.000818496 -0.001581828 -0.001686793 -0.001243441 0.002458334 -0.002121906 0.002101801 0.001411189 0.000900066 -0.000123211 0.000962544 -0.000844682 0.001612548 0.002163289 -0.000964185 -0.003066438 0.000020065 -0.000255825 0.001819075 0.002655408 0.001862361 0.000693227 -0.000574087 -0.001994622 0.001937525 -0.000844704 0.000395323 0.001243005 -0.000615636 -0.000631451 -0.000258422 0.000555937 -0.000962430 0.001288830 -0.002090004 -0.000876886 -0.003171690 0.000601867 0.000901622 -0.002102409 0.001418426 0.001543572 0.001527350 -0.002757952 0.002662240 0.000670448 -0.002089612 -0.002743561 -0.002493527 -0.001590072 -0.001024045 0.001082715 0.002831209 0.000365076 -0.000567004 -0.000753636 0.003078336 0.000482214 -0.001173589 -0.002669542 0.000086762 -0.000351504 0.001974564 0.001769029 0.002566010 0.001579948 -0.002885645 -0.000581849 0.000572269 0.002470662 0.001116272 -0.002489786 -0.000420705 -0.001914488 0.002281416 -0.002093551 -0.000654789 0.003171690 0.001682361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330581832972 -688.330582918039 -0.000001085067 -688.330582899262 0.000000018777 -688.330582943619 -0.000000044357 -688.330582943739 -0.000000000120 -688.330582943758 -0.000000000020 -688.330582944 6 6.859642835575e+02 -2.849943834524e+03 8.644172565751e+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) PT8143S Sat Oct 1 09:27:29 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 -0.771268 0.423645 0.361694 0.371276 0.397868 0.432428 -0.781060 0.347693 -0.768785 0.334903 0.411429 0.424255 -0.750665 0.339308 -0.708217 0.363377 -0.758901 0.316184 -0.782708 0.415185 0.343168 -0.716979 0.364605 0.373967 -0.749213 0.378054 0.388757 -0.00000 -19.12954 -19.12877 -19.12745 -19.12706 -19.12243 -19.11604 -19.11562 -19.11394 -19.11240 -1.02851 -1.02098 -1.01738 -1.01664 -1.00879 -1.00169 -1.00003 -0.99399 -0.98977 -0.54357 -0.53958 -0.53864 -0.53678 -0.53214 -0.52441 -0.52234 -0.52117 -0.51999 -0.44266 -0.42678 -0.41612 -0.40987 -0.40516 -0.38952 -0.38933 -0.38589 -0.36588 -0.32816 -0.32729 -0.32696 -0.32681 -0.32085 -0.31839 -0.31783 -0.31692 -0.31590 0.00489 0.04125 0.04700 0.05115 0.07319 0.09219 0.09307 0.10152 0.10423 0.11736 0.12342 0.13124 0.13968 0.14124 0.15055 0.15445 0.15646 0.16950 0.17639 0.18843 0.19062 0.19348 0.20393 0.20683 0.21316 0.22043 0.22741 0.23641 0.24098 0.24373 0.24924 0.25594 0.25734 0.26391 0.26963 0.27064 0.28030 0.28187 0.28643 0.28812 0.29272 0.29658 0.30498 0.30810 0.32510 0.34290 0.36590 0.42483 0.45870 0.46337 0.46581 0.47377 0.48542 0.49461 0.51002 0.52420 0.53522 0.55603 0.56051 0.56693 0.57289 0.58237 0.59558 0.59811 0.61575 0.62115 0.62879 0.63889 0.64644 0.67297 0.67873 0.68526 0.93148 0.94465 0.95350 0.96163 0.98053 0.99268 0.99840 1.00254 1.01404 1.01794 1.03168 1.03743 1.05126 1.05352 1.05974 1.06697 1.07352 1.07640 1.08190 1.09044 1.10306 1.11088 1.11642 1.12996 1.13455 1.14810 1.17153 1.21435 1.22088 1.25801 1.27606 1.27881 1.28806 1.30041 1.30365 1.31655 1.32951 1.33593 1.34742 1.35749 1.37865 1.38502 1.39968 1.40763 1.42677 1.45046 1.45574 1.47563 1.48321 1.49668 1.50455 1.53008 1.55215 1.56656 1.57511 1.58215 1.60264 1.61893 1.63167 1.64337 1.68771 1.69753 1.71323 1.71467 1.74477 1.76071 1.76646 1.79349 1.80423 1.82463 1.83979 1.84270 2.02569 2.03787 2.04684 2.05212 2.05476 2.18988 2.22536 2.25604 2.29717 2.30779 2.31450 2.34285 2.35009 2.36963 2.40012 2.41914 2.44093 2.46761 2.52860 2.54788 2.57010 2.57699 2.61452 2.68481 2.69082 2.69663 2.70976 2.72052 2.73791 2.76518 2.78540 2.79359 2.80837 2.82859 2.84401 2.86741 3.06702 3.07459 3.07871 3.08747 3.09310 3.10271 3.10597 3.11360 3.11940 3.12737 3.14885 3.15184 3.16546 3.16696 3.16932 3.17952 3.20167 3.21224 3.28366 3.30419 3.30772 3.32154 3.32938 3.33558 3.35018 3.37776 3.39209 3.68747 3.69235 3.70260 3.71248 3.72340 3.73645 3.74923 3.75159 3.75317 3.90420 3.91697 3.92130 3.92421 3.93204 3.93737 3.94765 3.95197 3.96061 5.00182 5.01644 5.01955 5.02790 5.03341 5.04075 5.05830 5.06394 5.08152 5.36541 5.38536 5.40605 5.43149 5.44220 5.46629 5.47783 5.49623 5.50973 5.65465 5.65839 5.66310 5.67989 5.68449 5.69610 5.71460 5.73310 5.77116 49.88029 49.91348 49.91759 49.92195 49.92264 49.93221 49.93753 49.94895 49.97547 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 -0.771596 0.417219 0.366647 0.372621 0.396217 0.425486 -0.773762 0.357454 -0.755409 0.336479 0.400635 0.413641 -0.748243 0.344151 -0.724033 0.370458 -0.760647 0.322224 -0.776593 0.407479 0.350403 -0.730374 0.369542 0.375084 -0.759145 0.379309 0.394752 -0.00000 1.68458379e-01 9.16105822e-01 7.01303427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4282 2.3285 1.7825 2.9636 -61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048 -2.2595 3.1362 -0.8767 -1.8603 -7.4836 0.5048 17.2763 44.9862 11.8913 -4.2852 58.9760 23.4151 -5.8957 -58.8500 -7.5622 -10.1357 -1103.1758 -785.3742 -626.8330 82.7556 -141.4718 -56.9531 4.8749 9.1060 -2.0607 -352.0363 -305.6032 -221.5133 4.4809 -3.9588 -24.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305829 7.172E-9 1.611E-5 3.1465224,1.0615107,-4.2080331,-0.3672751,3.8569171,2.8238544 C01 [X(H18O9)] -1.0865852 0.1639569 0.3897503 -0.000031243 -0.000021984 -0.000033453 0.000012637 -0.000005423 0.000023390 0.000000912 0.000009766 0.000030277 -0.000003318 0.000007139 -0.000004631 0.000003935 -0.000009700 -0.000019984 -0.000013504 0.000011305 0.000021136 0.000026236 0.000009540 -0.000010795 -0.000002574 0.000005212 -0.000017027 0.000018317 -0.000029812 -0.000005682 0.000001575 -0.000014496 -0.000012729 -0.000003111 -0.000012763 0.000015712 0.000003325 -0.000000790 0.000011916 0.000032251 -0.000011846 0.000033212 0.000000109 0.000015251 -0.000002448 0.000001008 -0.000002372 -0.000000353 -0.000023925 0.000029274 -0.000001029 -0.000013199 -0.000011796 -0.000023500 -0.000000799 -0.000004101 0.000014979 -0.000002428 -0.000011272 -0.000026527 0.000005734 0.000018329 0.000019491 -0.000008456 -0.000015798 0.000006547 0.000022282 -0.000013218 0.000006987 0.000005466 0.000023273 0.000016413 -0.000016424 0.000033370 -0.000014067 0.000011143 0.000011203 -0.000032819 -0.000012106 -0.000008744 -0.000000411 -0.000013841 0.000000451 0.000005398 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:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF9 water EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; Optimization 9Agua-solo CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 5 6 6 7 7 7 9 9 9 11 12 13 13 15 16 17 19 19 19 22 22 25 25 2 3 20 17 13 7 15 13 15 9 17 8 11 23 10 12 26 25 22 14 24 16 19 18 20 21 27 23 24 26 27 0.9823 0.9787 1.738 1.7949 1.84 1.8586 0.9778 0.9885 1.7628 1.7647 0.9838 0.9647 0.9883 1.8564 0.9653 0.9901 1.8483 1.761 1.7402 0.9652 1.8393 0.9792 1.8417 0.965 0.99 0.9648 1.8256 0.9781 0.9793 0.9786 0.9797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 7 4 4 4 8 8 11 6 6 6 10 10 12 3 3 3 5 5 14 4 4 5 15 2 2 6 16 16 16 20 20 21 12 12 23 7 11 11 26 1 1 1 4 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 23 25 25 25 3 20 20 15 8 11 23 11 23 23 10 12 26 12 26 26 5 14 24 14 24 24 5 16 16 19 6 18 18 20 21 27 21 27 27 23 24 24 22 26 27 27 105.0905 106.8053 98.6832 165.3412 127.2678 96.5178 92.3421 106.5612 128.8578 97.992 116.0371 110.9144 107.4059 106.0895 117.9674 96.6296 98.6532 121.4459 107.8749 106.1906 96.2426 120.5759 100.6594 103.8019 97.7974 166.4845 100.3265 109.5511 105.1599 99.8267 124.9168 91.0243 106.4605 108.8604 122.9452 98.9713 105.0722 103.7688 165.5326 98.8614 101.631 104.7501 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 13 9 7 9 1 13 9 19 1 1 13 9 7 9 1 13 9 19 2 3 5 6 11 12 20 24 26 27 2 3 5 6 11 12 20 24 26 27 17 13 15 17 25 22 19 22 25 25 17 13 15 17 25 22 19 22 25 25 7 6 9 3 3 1 5 4 1 4 7 6 9 3 3 1 5 4 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.6886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6667 169.2154 174.7747 167.7289 176.1098 170.9202 169.4674 175.8848 172.9327 178.2862 192.1095 182.8252 185.1887 178.2335 173.0377 182.7514 175.1172 190.1264 183.0135 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 20 20 20 3 3 20 20 2 2 2 3 3 3 15 15 15 7 7 4 4 8 8 23 23 10 10 12 12 26 26 6 6 10 10 26 26 6 6 10 10 12 12 3 3 14 14 24 24 4 8 11 3 3 5 5 14 14 4 5 15 15 15 16 16 20 20 21 21 12 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 13 13 13 13 13 13 15 15 16 16 16 19 19 19 19 19 19 22 22 13 13 13 13 13 13 17 17 17 17 19 19 19 19 19 19 7 7 7 15 15 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 15 15 23 23 23 22 22 22 22 22 22 16 16 19 19 19 25 25 25 25 25 25 23 23 5 14 24 5 14 24 6 18 6 18 16 21 27 16 21 27 8 11 23 5 16 26 27 26 27 26 27 2 18 2 18 2 18 23 24 23 24 23 24 11 27 11 27 11 27 4 16 4 16 4 16 22 22 22 12 23 12 23 12 23 19 19 20 21 27 11 26 11 26 11 26 7 7 -125.602 120.7601 -27.5242 -17.6696 -131.3075 80.4082 48.2363 -61.8859 -55.0403 -165.1625 122.2966 -107.0969 29.9099 14.6904 145.2969 -77.6962 -156.3696 -39.7903 58.5313 -58.0987 42.7605 106.7672 0.7111 -120.5933 133.3506 14.3685 -91.6876 -172.3695 -59.1197 -49.7171 63.5327 53.4667 166.7165 130.0713 24.0315 -100.031 153.9292 20.6095 -85.4303 -130.0496 -27.4631 93.643 -163.7705 -16.8765 85.71 113.7391 8.935 -119.1599 136.036 5.6215 -99.1826 -58.5342 157.2497 38.3846 -0.2673 -101.2133 99.6032 -1.3428 -148.8468 110.2072 -67.3724 35.6826 -48.3717 -166.511 60.9715 -0.5154 -101.4625 99.3728 -1.5742 -133.7949 125.2581 -49.8274 58.2157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00024 0.00031 0.00064 0.00106 0.00124 0.00139 0.00171 0.00185 0.00228 0.00263 0.00302 0.00365 0.00380 0.00405 0.00470 0.00524 0.00565 0.00610 0.00634 0.00670 0.00725 0.00793 0.00868 0.00887 0.00919 0.00955 0.00995 0.01044 0.01060 0.01084 0.01136 0.01193 0.01242 0.01311 0.01332 0.01384 0.01433 0.01469 0.01520 0.01582 0.01641 0.01707 0.01801 0.01830 0.01853 0.01856 0.02034 0.03151 0.03797 0.04181 0.04328 0.04519 0.04628 0.05060 0.05531 0.06241 0.32522 0.34916 0.36296 0.41599 0.42104 0.42330 0.42949 0.43902 0.44764 0.45251 0.46475 0.46930 0.47455 0.52596 0.52691 0.52754 0.52819 0.52891 Angle between quadratic step and forces= 71.33 degrees. 1 2 3 0.00169022 0.00000398 0.00000000 0.00001357 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 1.85626 1.84948 3.28437 3.39179 3.47713 3.51219 1.84779 1.86801 3.33129 3.33476 1.85906 1.82306 1.86766 3.50813 1.82420 1.87111 3.49287 3.32772 3.28842 1.82394 3.47584 1.85042 3.48037 1.82356 1.87081 1.82326 3.44990 1.84838 1.85069 1.84932 1.85129 1.83418 1.86410 1.72235 2.88575 2.22124 1.68455 1.61167 1.85984 2.24899 1.71028 2.02523 1.93582 1.87459 1.85161 2.05892 1.68650 1.72182 2.11963 1.88277 1.85338 1.67975 2.10445 1.75684 1.81169 1.70689 2.90570 1.75103 1.91203 1.83539 1.74231 2.18021 1.58867 1.85809 1.89997 2.14580 1.72737 1.83386 1.81111 2.88909 1.72546 1.77380 1.82823 3.08380 3.11832 2.95337 3.05039 2.92742 3.07370 2.98312 2.95776 3.06977 3.01825 3.11168 3.35294 3.19090 3.23215 3.11076 3.02008 3.18961 3.05637 3.31833 3.19419 -2.19217 2.10766 -0.48039 -0.30839 -2.29175 1.40339 0.84188 -1.08011 -0.96063 -2.88263 2.13448 -1.86919 0.52203 0.25640 2.53591 -1.35606 -2.72917 -0.69447 1.02156 -1.01401 0.74631 1.86344 0.01241 -2.10475 2.32741 0.25078 -1.60025 -3.00842 -1.03183 -0.86773 1.10885 0.93317 2.90975 2.27017 0.41943 -1.74587 2.68657 0.35970 -1.49104 -2.26979 -0.47932 1.63438 -2.85833 -0.29455 1.49592 1.98512 0.15595 -2.07973 2.37428 0.09811 -1.73106 -1.02161 2.74452 0.66994 -0.00467 -1.76651 1.73840 -0.02344 -2.59787 1.92348 -1.17587 0.62278 -0.84425 -2.90617 1.06415 -0.00900 -1.77085 1.73438 -0.02748 -2.33516 2.18617 -0.86965 1.01605 -0.00002 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00117 0.00098 -0.00168 -0.00042 -0.00005 -0.00002 -0.00073 -0.00197 0.00016 -0.00002 -0.00012 -0.00153 -0.00000 0.00011 -0.00121 0.00131 -0.00134 -0.00004 0.00100 0.00012 -0.00200 -0.00001 -0.00013 -0.00002 0.00094 0.00010 -0.00011 0.00005 -0.00011 0.00020 -0.00015 -0.00168 -0.00111 0.00350 0.00125 -0.00202 0.00002 -0.00243 0.00013 -0.00322 0.00144 0.00231 -0.00001 0.00020 -0.00007 0.00112 -0.00049 -0.00092 0.00026 -0.00081 0.00099 0.00121 -0.00021 -0.00104 0.00209 -0.00225 -0.00100 -0.00016 0.00092 -0.00427 -0.00050 -0.00001 0.00112 0.00275 0.00031 -0.00132 0.00034 0.00091 -0.00060 -0.00097 -0.00026 0.00056 0.00117 -0.00138 0.00071 -0.00020 0.00014 -0.00016 0.00025 -0.00109 0.00015 0.00029 -0.00115 -0.00043 -0.00063 -0.00017 0.00020 0.00009 0.00035 -0.00079 0.00121 0.00032 -0.00067 -0.00018 -0.00005 -0.00104 -0.00055 -0.00051 0.00099 0.00117 0.00267 -0.00132 -0.00592 -0.00112 -0.00088 -0.00548 -0.00069 0.00558 0.00852 0.00848 -0.00879 -0.00960 -0.00176 -0.00119 0.00320 0.00376 0.00023 0.00079 0.00100 -0.00101 -0.00043 -0.00244 0.00121 -0.00080 0.00068 0.00047 -0.00243 -0.00264 -0.00214 -0.00236 -0.00093 -0.00204 0.00127 0.00016 0.00104 -0.00008 0.00007 0.00040 0.00050 0.00083 0.00109 0.00142 -0.00418 -0.00451 -0.00320 0.00041 0.00016 0.00128 0.00103 0.00134 0.00109 -0.00721 -0.00627 0.00746 0.00909 0.00858 0.00026 0.00132 0.00112 0.00218 0.00469 0.00575 0.00405 0.00283 -0.00009 0.00009 0.00117 0.00098 -0.00167 -0.00042 -0.00005 -0.00002 -0.00073 -0.00197 0.00016 -0.00002 -0.00013 -0.00153 -0.00000 0.00011 -0.00121 0.00131 -0.00134 -0.00004 0.00101 0.00013 -0.00200 -0.00001 -0.00013 -0.00002 0.00094 0.00010 -0.00011 0.00006 -0.00011 0.00020 -0.00015 -0.00168 -0.00111 0.00350 0.00125 -0.00202 0.00002 -0.00243 0.00013 -0.00322 0.00144 0.00231 -0.00001 0.00020 -0.00007 0.00112 -0.00049 -0.00092 0.00026 -0.00081 0.00099 0.00121 -0.00020 -0.00105 0.00209 -0.00225 -0.00100 -0.00016 0.00092 -0.00426 -0.00049 -0.00002 0.00112 0.00275 0.00031 -0.00132 0.00034 0.00091 -0.00060 -0.00097 -0.00026 0.00056 0.00117 -0.00138 0.00071 -0.00020 0.00014 -0.00016 0.00025 -0.00109 0.00015 0.00029 -0.00115 -0.00043 -0.00063 -0.00017 0.00020 0.00009 0.00035 -0.00078 0.00120 0.00032 -0.00066 -0.00018 -0.00006 -0.00104 -0.00055 -0.00051 0.00099 0.00118 0.00267 -0.00131 -0.00591 -0.00113 -0.00088 -0.00548 -0.00069 0.00557 0.00852 0.00847 -0.00879 -0.00960 -0.00176 -0.00120 0.00320 0.00376 0.00023 0.00079 0.00100 -0.00101 -0.00043 -0.00244 0.00121 -0.00080 0.00068 0.00047 -0.00243 -0.00264 -0.00214 -0.00235 -0.00093 -0.00204 0.00128 0.00016 0.00104 -0.00008 0.00007 0.00039 0.00050 0.00083 0.00109 0.00141 -0.00417 -0.00451 -0.00320 0.00041 0.00016 0.00128 0.00103 0.00134 0.00109 -0.00720 -0.00627 0.00746 0.00910 0.00858 0.00026 0.00132 0.00112 0.00218 0.00469 0.00575 0.00405 0.00283 1.85617 1.84957 3.28555 3.39278 3.47545 3.51177 1.84775 1.86798 3.33056 3.33279 1.85923 1.82303 1.86754 3.50659 1.82420 1.87121 3.49166 3.32903 3.28708 1.82390 3.47685 1.85055 3.47837 1.82355 1.87068 1.82324 3.45084 1.84848 1.85058 1.84938 1.85118 1.83437 1.86396 1.72066 2.88464 2.22474 1.68580 1.60965 1.85986 2.24657 1.71041 2.02201 1.93726 1.87689 1.85160 2.05912 1.68643 1.72294 2.11915 1.88185 1.85364 1.67894 2.10544 1.75804 1.81149 1.70584 2.90779 1.74878 1.91103 1.83523 1.74322 2.17595 1.58818 1.85807 1.90109 2.14855 1.72768 1.83253 1.81144 2.89000 1.72485 1.77282 1.82797 3.08436 3.11949 2.95198 3.05110 2.92722 3.07384 2.98296 2.95801 3.06867 3.01840 3.11197 3.35179 3.19047 3.23152 3.11060 3.02028 3.18970 3.05672 3.31755 3.19539 -2.19185 2.10700 -0.48056 -0.30845 -2.29279 1.40283 0.84138 -1.07912 -0.95946 -2.87996 2.13316 -1.87511 0.52090 0.25551 2.53043 -1.35675 -2.72360 -0.68595 1.03004 -1.02281 0.73671 1.86168 0.01122 -2.10155 2.33117 0.25101 -1.59946 -3.00742 -1.03284 -0.86816 1.10641 0.93438 2.90895 2.27086 0.41990 -1.74830 2.68393 0.35756 -1.49340 -2.27072 -0.48136 1.63565 -2.85817 -0.29351 1.49585 1.98519 0.15634 -2.07923 2.37510 0.09920 -1.72965 -1.02579 2.74001 0.66674 -0.00426 -1.76635 1.73968 -0.02241 -2.59653 1.92457 -1.18307 0.61651 -0.83678 -2.89707 1.07274 -0.00873 -1.76953 1.73550 -0.02530 -2.33047 2.19192 -0.86560 1.01888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.007236 0.001692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.218038e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2477556651 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) -0.0259671913 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982293 0.000000 0.978704 1.556707 0.000000 4.404366 4.837414 3.860677 0.000000 3.056158 3.604717 2.215878 2.168271 0.000000 3.089972 2.195992 3.277180 5.387657 4.648268 0.000000 5.316924 5.428953 4.825844 1.858569 3.461710 5.204537 0.000000 6.263250 6.364211 5.787752 2.560553 4.347878 6.020117 0.964719 0.000000 4.077014 3.441138 3.976126 4.651297 4.499297 1.764679 3.926338 4.611530 0.000000 4.996607 4.298681 4.897427 5.412047 5.361409 2.354030 4.431693 4.982717 0.965327 0.000000 4.953267 4.981081 4.628896 2.201835 3.690840 4.647507 0.988325 1.565572 3.390362 3.925377 0.000000 4.052066 3.568045 3.715310 4.096033 3.858083 2.311267 3.380162 4.109702 0.990147 1.562702 3.073449 0.000000 2.805797 3.224550 1.840017 3.044818 0.988507 4.231066 4.031756 4.945377 4.279097 5.110271 4.220373 3.612222 0.000000 3.446057 3.933324 2.484001 3.639246 1.562305 5.046546 4.732244 5.591978 5.156655 5.945979 5.043453 4.441568 0.965187 0.000000 3.944853 4.547894 3.415935 0.977811 1.762842 5.495534 2.815447 3.533019 5.064040 5.910956 3.026448 4.551011 2.739417 3.244954 0.000000 3.400424 4.003656 3.094990 1.540062 2.129515 5.043700 3.086381 3.843803 4.771016 5.662229 2.974819 4.437168 2.987740 3.641599 0.979202 0.000000 2.775817 1.794860 3.169114 5.901897 4.928228 0.983774 5.962300 6.818469 2.743359 3.313291 5.404163 3.227245 4.450485 5.192085 5.858312 5.338344 0.000000 3.243614 2.304766 3.496011 6.463122 5.265391 1.547752 6.514680 7.378707 3.191151 3.623430 6.053272 3.540849 4.630429 5.252857 6.410703 5.989159 0.964986 0.000000 2.719397 3.152340 2.974389 3.129170 3.327028 4.227164 4.052354 4.814695 4.340010 5.245011 3.487240 4.394072 3.833982 4.634700 2.803177 1.841735 4.356906 5.174836 0.000000 1.738016 2.229976 2.119472 3.494883 3.052469 3.642144 4.448799 5.308484 4.087355 5.031839 3.941875 4.135783 3.332236 4.119641 3.079836 2.234822 3.627153 4.382543 0.989990 0.000000 3.208692 3.679860 3.639538 3.907769 4.142573 4.881744 4.883446 5.575090 5.139962 6.019490 4.286011 5.287467 4.658188 5.395136 3.496657 2.521328 4.886322 5.734063 0.964828 1.565975 0.000000 4.456295 4.293609 3.769682 3.365392 3.018836 3.745964 2.814155 3.547172 2.724214 3.183550 3.048242 1.740157 2.805707 3.436311 3.867938 4.134667 4.498934 4.672862 4.790650 4.577740 5.754107 0.000000 4.728907 4.672051 4.081242 2.680032 2.976578 4.219934 1.856420 2.573751 2.999224 3.477138 2.221096 2.125020 3.085862 3.758919 3.364425 3.680505 5.005913 5.330002 4.498432 4.488691 5.452050 0.978121 0.000000 3.770300 3.753565 2.974297 3.084581 2.180762 3.707235 3.115735 3.964230 3.111112 3.754793 3.355113 2.207617 1.839337 2.474038 3.356172 3.642800 4.291902 4.447986 4.385423 4.057790 5.336303 0.979344 1.540069 0.000000 4.393378 4.243510 4.420140 3.345666 4.334505 3.761332 2.734493 3.255082 2.815778 3.402362 1.760956 3.033215 4.721527 5.662587 3.830512 3.313613 4.431882 5.244714 2.799575 3.247317 3.449819 3.852279 3.361016 4.070323 0.000000 4.115218 3.778640 4.123732 3.715068 4.290087 2.912371 3.005453 3.620399 1.848346 2.453929 2.142332 2.195303 4.474307 5.430080 4.185657 3.728332 3.682946 4.437648 3.175286 3.338077 3.907243 3.338337 3.061240 3.626207 0.978618 0.000000 3.679798 3.678914 3.789406 3.063844 3.857702 3.707719 3.042083 3.695789 3.182124 3.939343 2.180894 3.358454 4.297631 5.228274 3.311738 2.616303 4.202231 5.058480 1.825608 2.341242 2.485873 4.060644 3.633099 4.041460 0.979659 1.551002 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7356,-1.9215,.0608;-2.3309,-1.1414,.0177;-1.1438,-1.7487,.8209;2.4811,-.6494,.0747;.9823,-1.4972,1.3924;-2.6357,1.0318,-.0639;2.5661,1.1997,-.0914;3.3382,1.7308,-.3204;-1.2498,2.1243,-.0727;-1.4526,3.0665,-.0179;1.9383,1.2731,-.8512;-.6418,1.93,.6843;.2133,-1.3276,1.99;.3715,-1.849,2.7867;2.1944,-1.5834,.1153;1.5818,-1.6729,-.6434;-3.334,.3409,-.117;-3.8585,.45,.6856;.1818,-1.574,-1.836;-.576,-1.7401,-1.2211;.0561,-2.1625,-2.5901;.5521,1.4544,1.8576;1.3419,1.4555,1.2805;.384,.5035,2.0209;.5938,1.1911,-1.9855;-.1091,1.5595,-1.413;.4155,.2282,-2.0111; 0.7962723 0.6540006 0.5812260 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= 2.34D-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= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330582943745 -688.330582944 1 6.859642834296e+02 -2.849943833869e+03 8.644172560480e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.91D+01 1.51D+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= 1.19D+00 1.64D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.32D-02 1.45D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.01D-05 4.99D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.55D-08 2.26D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.40D-11 7.16D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.44D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.632 0.575 98.740 -0.254 -0.309 97.955 93.724 1.012 91.861 -0.512 -0.127 91.108 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4497.300S Sat Oct 1 09:36:53 2022 -19.12954 -19.12877 -19.12745 -19.12706 -19.12243 -19.11604 -19.11562 -19.11394 -19.11240 -1.02851 -1.02098 -1.01738 -1.01664 -1.00879 -1.00169 -1.00003 -0.99399 -0.98977 -0.54357 -0.53958 -0.53864 -0.53678 -0.53214 -0.52441 -0.52234 -0.52117 -0.51999 -0.44266 -0.42678 -0.41612 -0.40987 -0.40516 -0.38952 -0.38933 -0.38589 -0.36588 -0.32816 -0.32729 -0.32696 -0.32681 -0.32085 -0.31839 -0.31783 -0.31692 -0.31590 0.00489 0.04125 0.04700 0.05115 0.07319 0.09219 0.09307 0.10152 0.10423 0.11736 0.12342 0.13124 0.13968 0.14124 0.15055 0.15445 0.15646 0.16950 0.17639 0.18843 0.19062 0.19348 0.20393 0.20683 0.21316 0.22043 0.22741 0.23641 0.24098 0.24373 0.24924 0.25594 0.25734 0.26391 0.26963 0.27064 0.28030 0.28187 0.28643 0.28812 0.29272 0.29658 0.30498 0.30810 0.32510 0.34290 0.36590 0.42483 0.45870 0.46337 0.46581 0.47377 0.48542 0.49461 0.51002 0.52420 0.53522 0.55603 0.56051 0.56693 0.57289 0.58237 0.59558 0.59811 0.61575 0.62115 0.62879 0.63889 0.64644 0.67297 0.67873 0.68526 0.93148 0.94465 0.95350 0.96163 0.98053 0.99268 0.99840 1.00254 1.01404 1.01794 1.03168 1.03743 1.05126 1.05352 1.05974 1.06697 1.07352 1.07640 1.08190 1.09044 1.10306 1.11088 1.11642 1.12996 1.13455 1.14810 1.17153 1.21435 1.22088 1.25801 1.27606 1.27881 1.28806 1.30041 1.30365 1.31655 1.32951 1.33593 1.34742 1.35750 1.37865 1.38502 1.39968 1.40763 1.42677 1.45046 1.45574 1.47563 1.48321 1.49668 1.50455 1.53008 1.55215 1.56656 1.57511 1.58215 1.60264 1.61893 1.63167 1.64337 1.68771 1.69753 1.71323 1.71467 1.74477 1.76071 1.76646 1.79349 1.80423 1.82463 1.83979 1.84270 2.02569 2.03787 2.04684 2.05212 2.05476 2.18988 2.22536 2.25604 2.29717 2.30779 2.31450 2.34285 2.35009 2.36963 2.40012 2.41914 2.44093 2.46761 2.52860 2.54788 2.57010 2.57699 2.61452 2.68481 2.69082 2.69663 2.70976 2.72052 2.73791 2.76518 2.78540 2.79359 2.80837 2.82859 2.84401 2.86741 3.06702 3.07459 3.07871 3.08747 3.09310 3.10271 3.10597 3.11360 3.11940 3.12737 3.14885 3.15184 3.16546 3.16696 3.16932 3.17952 3.20167 3.21224 3.28366 3.30419 3.30772 3.32154 3.32938 3.33558 3.35018 3.37776 3.39209 3.68747 3.69235 3.70260 3.71248 3.72340 3.73645 3.74923 3.75159 3.75317 3.90420 3.91697 3.92130 3.92421 3.93204 3.93737 3.94765 3.95197 3.96061 5.00182 5.01644 5.01955 5.02790 5.03341 5.04075 5.05830 5.06394 5.08152 5.36541 5.38536 5.40605 5.43149 5.44220 5.46629 5.47783 5.49623 5.50973 5.65465 5.65839 5.66310 5.67989 5.68449 5.69610 5.71460 5.73310 5.77116 49.88029 49.91348 49.91759 49.92195 49.92264 49.93221 49.93753 49.94895 49.97547 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 -0.771596 0.417220 0.366647 0.372621 0.396217 0.425486 -0.773762 0.357454 -0.755409 0.336479 0.400635 0.413641 -0.748243 0.344151 -0.724033 0.370458 -0.760647 0.322224 -0.776593 0.407479 0.350403 -0.730374 0.369542 0.375084 -0.759145 0.379309 0.394752 -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 0.012271 -0.015673 -0.005288 -0.007876 0.019047 -0.012938 -0.018711 0.014252 0.014917 -0.00000 1.68458393e-01 9.16105830e-01 7.01303410e-01 1.01631528e+02 5.75026535e-01 9.87403296e+01 -2.54022649e-01 -3.09482926e-01 9.79546602e+01 -10.3033 -5.7913 0.0004 0.0006 0.0007 8.2076 39.0441 54.1644 59.6535 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 38.7599 53.8928 59.5083 61.8108 63.6753 70.1236 76.5647 104.5844 167.1145 174.5691 177.6564 187.0243 191.5476 197.1731 201.0237 207.8549 224.6411 230.6476 236.4085 245.2810 252.9697 256.6233 263.5480 271.2299 280.2710 285.2620 389.1776 409.5776 430.5033 447.5725 458.6014 516.7594 550.0776 556.1593 566.0231 597.0834 629.1892 662.0428 670.2273 703.5551 707.2782 711.2850 730.2345 779.6432 832.7086 847.7151 893.6116 915.3057 1592.4630 1598.3662 1601.8245 1606.2354 1620.9671 1640.4182 1642.3708 1651.6682 1656.8293 3267.8557 3273.4657 3308.7070 3314.1196 3407.1276 3461.3879 3499.1273 3510.8510 3523.9375 3537.7803 3542.2527 3549.7746 3567.9612 3826.3215 3829.9777 3832.3455 3835.0037 3837.0024 5.9143 5.9429 6.5091 6.5409 6.5998 6.0324 7.0522 7.8844 2.5269 3.8460 4.1727 4.5025 3.8109 4.4821 4.4707 4.8615 4.0721 5.9789 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3305829 6.887E-10 1.611E-5 0.2212562 0.2434854 -688.0870976 -688.0861534 -688.1585936 3.1465218,1.0615106,-4.2080324,-0.367275,3.8569174,2.823854 C01 [X(H18O9)] -1.0865852 0.1639569 0.3897503 -0.9750073 -0.0754502 -0.1553002 -0.0702961 -1.1156319 0.0320544 -0.1586393 0.0300291 -1.199614 0.6033163 -0.2026721 0.2185609 -0.2244264 0.5832581 -0.1673972 0.2546667 -0.171117 0.5880469 0.4093584 0.0666242 -0.1557923 0.0941247 0.4597471 -0.1412686 -0.1889234 -0.1210033 0.7831012 0.5828049 -0.2257741 -0.0602416 -0.1946468 0.6152308 0.0861983 -0.0783277 0.1327472 0.4280959 0.7222811 0.267711 0.2175139 0.2872496 0.5843516 0.2588494 0.2148287 0.2405509 0.5551329 0.3766283 -0.106596 -0.1336577 -0.1247839 0.6035315 0.2721119 -0.1434213 0.2667874 0.8145606 -1.0600373 0.0288092 0.0604791 0.0170281 -0.8651995 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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:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2477556651 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) -0.0259671913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982293 0.000000 0.978704 1.556707 0.000000 4.404366 4.837414 3.860677 0.000000 3.056158 3.604717 2.215878 2.168271 0.000000 3.089972 2.195992 3.277180 5.387657 4.648268 0.000000 5.316924 5.428953 4.825844 1.858569 3.461710 5.204537 0.000000 6.263250 6.364211 5.787752 2.560553 4.347878 6.020117 0.964719 0.000000 4.077014 3.441138 3.976126 4.651297 4.499297 1.764679 3.926338 4.611530 0.000000 4.996607 4.298681 4.897427 5.412047 5.361409 2.354030 4.431693 4.982717 0.965327 0.000000 4.953267 4.981081 4.628896 2.201835 3.690840 4.647507 0.988325 1.565572 3.390362 3.925377 0.000000 4.052066 3.568045 3.715310 4.096033 3.858083 2.311267 3.380162 4.109702 0.990147 1.562702 3.073449 0.000000 2.805797 3.224550 1.840017 3.044818 0.988507 4.231066 4.031756 4.945377 4.279097 5.110271 4.220373 3.612222 0.000000 3.446057 3.933324 2.484001 3.639246 1.562305 5.046546 4.732244 5.591978 5.156655 5.945979 5.043453 4.441568 0.965187 0.000000 3.944853 4.547894 3.415935 0.977811 1.762842 5.495534 2.815447 3.533019 5.064040 5.910956 3.026448 4.551011 2.739417 3.244954 0.000000 3.400424 4.003656 3.094990 1.540062 2.129515 5.043700 3.086381 3.843803 4.771016 5.662229 2.974819 4.437168 2.987740 3.641599 0.979202 0.000000 2.775817 1.794860 3.169114 5.901897 4.928228 0.983774 5.962300 6.818469 2.743359 3.313291 5.404163 3.227245 4.450485 5.192085 5.858312 5.338344 0.000000 3.243614 2.304766 3.496011 6.463122 5.265391 1.547752 6.514680 7.378707 3.191151 3.623430 6.053272 3.540849 4.630429 5.252857 6.410703 5.989159 0.964986 0.000000 2.719397 3.152340 2.974389 3.129170 3.327028 4.227164 4.052354 4.814695 4.340010 5.245011 3.487240 4.394072 3.833982 4.634700 2.803177 1.841735 4.356906 5.174836 0.000000 1.738016 2.229976 2.119472 3.494883 3.052469 3.642144 4.448799 5.308484 4.087355 5.031839 3.941875 4.135783 3.332236 4.119641 3.079836 2.234822 3.627153 4.382543 0.989990 0.000000 3.208692 3.679860 3.639538 3.907769 4.142573 4.881744 4.883446 5.575090 5.139962 6.019490 4.286011 5.287467 4.658188 5.395136 3.496657 2.521328 4.886322 5.734063 0.964828 1.565975 0.000000 4.456295 4.293609 3.769682 3.365392 3.018836 3.745964 2.814155 3.547172 2.724214 3.183550 3.048242 1.740157 2.805707 3.436311 3.867938 4.134667 4.498934 4.672862 4.790650 4.577740 5.754107 0.000000 4.728907 4.672051 4.081242 2.680032 2.976578 4.219934 1.856420 2.573751 2.999224 3.477138 2.221096 2.125020 3.085862 3.758919 3.364425 3.680505 5.005913 5.330002 4.498432 4.488691 5.452050 0.978121 0.000000 3.770300 3.753565 2.974297 3.084581 2.180762 3.707235 3.115735 3.964230 3.111112 3.754793 3.355113 2.207617 1.839337 2.474038 3.356172 3.642800 4.291902 4.447986 4.385423 4.057790 5.336303 0.979344 1.540069 0.000000 4.393378 4.243510 4.420140 3.345666 4.334505 3.761332 2.734493 3.255082 2.815778 3.402362 1.760956 3.033215 4.721527 5.662587 3.830512 3.313613 4.431882 5.244714 2.799575 3.247317 3.449819 3.852279 3.361016 4.070323 0.000000 4.115218 3.778640 4.123732 3.715068 4.290087 2.912371 3.005453 3.620399 1.848346 2.453929 2.142332 2.195303 4.474307 5.430080 4.185657 3.728332 3.682946 4.437648 3.175286 3.338077 3.907243 3.338337 3.061240 3.626207 0.978618 0.000000 3.679798 3.678914 3.789406 3.063844 3.857702 3.707719 3.042083 3.695789 3.182124 3.939343 2.180894 3.358454 4.297631 5.228274 3.311738 2.616303 4.202231 5.058480 1.825608 2.341242 2.485873 4.060644 3.633099 4.041460 0.979659 1.551002 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7356,-1.9215,.0608;-2.3309,-1.1414,.0177;-1.1438,-1.7487,.8209;2.4811,-.6494,.0747;.9823,-1.4972,1.3924;-2.6357,1.0318,-.0639;2.5661,1.1997,-.0914;3.3382,1.7308,-.3204;-1.2498,2.1243,-.0727;-1.4526,3.0665,-.0179;1.9383,1.2731,-.8512;-.6418,1.93,.6843;.2133,-1.3276,1.99;.3715,-1.849,2.7867;2.1944,-1.5834,.1153;1.5818,-1.6729,-.6434;-3.334,.3409,-.117;-3.8585,.45,.6856;.1818,-1.574,-1.836;-.576,-1.7401,-1.2211;.0561,-2.1625,-2.5901;.5521,1.4544,1.8576;1.3419,1.4555,1.2805;.384,.5035,2.0209;.5938,1.1911,-1.9855;-.1091,1.5595,-1.413;.4155,.2282,-2.0111; 0.7962723 0.6540006 0.5812260 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= 2.34D-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= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330582943754 -688.330582944 1 6.859642835854e+02 -2.849943833704e+03 8.644172557279e+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. PT74.900S Sat Oct 1 09:37:03 2022 -19.12954 -19.12877 -19.12745 -19.12706 -19.12243 -19.11604 -19.11562 -19.11394 -19.11240 -1.02851 -1.02098 -1.01738 -1.01664 -1.00879 -1.00169 -1.00003 -0.99399 -0.98977 -0.54357 -0.53958 -0.53864 -0.53678 -0.53214 -0.52441 -0.52234 -0.52117 -0.51999 -0.44266 -0.42678 -0.41612 -0.40987 -0.40516 -0.38952 -0.38933 -0.38589 -0.36588 -0.32816 -0.32729 -0.32696 -0.32681 -0.32085 -0.31839 -0.31783 -0.31692 -0.31590 0.00489 0.04125 0.04700 0.05115 0.07319 0.09219 0.09307 0.10152 0.10423 0.11736 0.12342 0.13124 0.13968 0.14124 0.15055 0.15445 0.15646 0.16950 0.17639 0.18843 0.19062 0.19348 0.20393 0.20683 0.21316 0.22043 0.22741 0.23641 0.24098 0.24373 0.24924 0.25594 0.25734 0.26391 0.26963 0.27064 0.28030 0.28187 0.28643 0.28812 0.29272 0.29658 0.30498 0.30810 0.32510 0.34290 0.36590 0.42483 0.45870 0.46337 0.46581 0.47377 0.48542 0.49461 0.51002 0.52420 0.53522 0.55603 0.56051 0.56693 0.57289 0.58237 0.59558 0.59811 0.61575 0.62115 0.62879 0.63889 0.64644 0.67297 0.67873 0.68526 0.93148 0.94465 0.95350 0.96163 0.98053 0.99268 0.99840 1.00254 1.01404 1.01794 1.03168 1.03743 1.05126 1.05352 1.05974 1.06697 1.07352 1.07640 1.08190 1.09044 1.10306 1.11088 1.11642 1.12996 1.13455 1.14810 1.17153 1.21435 1.22088 1.25801 1.27606 1.27881 1.28806 1.30041 1.30365 1.31655 1.32951 1.33593 1.34742 1.35749 1.37865 1.38502 1.39968 1.40763 1.42677 1.45046 1.45574 1.47563 1.48321 1.49668 1.50455 1.53008 1.55215 1.56656 1.57511 1.58215 1.60264 1.61893 1.63167 1.64337 1.68771 1.69753 1.71323 1.71467 1.74477 1.76071 1.76646 1.79349 1.80423 1.82463 1.83979 1.84270 2.02569 2.03787 2.04684 2.05212 2.05476 2.18988 2.22536 2.25604 2.29717 2.30779 2.31450 2.34285 2.35009 2.36963 2.40012 2.41914 2.44093 2.46761 2.52860 2.54788 2.57010 2.57699 2.61452 2.68481 2.69082 2.69663 2.70976 2.72052 2.73791 2.76518 2.78540 2.79359 2.80837 2.82859 2.84401 2.86741 3.06702 3.07459 3.07871 3.08747 3.09310 3.10271 3.10597 3.11360 3.11940 3.12737 3.14885 3.15184 3.16546 3.16696 3.16932 3.17952 3.20167 3.21224 3.28366 3.30419 3.30772 3.32154 3.32938 3.33558 3.35018 3.37776 3.39209 3.68747 3.69235 3.70260 3.71248 3.72340 3.73645 3.74923 3.75159 3.75317 3.90420 3.91697 3.92130 3.92421 3.93204 3.93737 3.94765 3.95197 3.96061 5.00182 5.01644 5.01955 5.02790 5.03341 5.04075 5.05830 5.06394 5.08152 5.36541 5.38536 5.40605 5.43149 5.44220 5.46629 5.47783 5.49623 5.50973 5.65465 5.65839 5.66310 5.67989 5.68449 5.69610 5.71460 5.73310 5.77116 49.88029 49.91348 49.91759 49.92195 49.92264 49.93221 49.93753 49.94895 49.97547 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 -0.771596 0.417219 0.366647 0.372621 0.396217 0.425486 -0.773762 0.357454 -0.755409 0.336479 0.400635 0.413641 -0.748244 0.344151 -0.724033 0.370458 -0.760647 0.322224 -0.776593 0.407479 0.350403 -0.730374 0.369542 0.375084 -0.759145 0.379309 0.394752 -0.00000 0.4282 2.3285 1.7825 2.9636 -61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048 -2.2595 3.1362 -0.8767 -1.8603 -7.4836 0.5048 17.2763 44.9862 11.8913 -4.2852 58.9760 23.4151 -5.8957 -58.8500 -7.5622 -10.1357 -1103.1758 -785.3742 -626.8330 82.7556 -141.4718 -56.9531 4.8749 9.1060 -2.0607 -352.0363 -305.6032 -221.5133 4.4809 -3.9588 -24.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305829 RMSD=6.554e-10 Dipole=-1.0865852,0.163957,0.3897504 Quadrupole=3.1465222,1.0615106,-4.2080329,-0.3672751,3.8569168,2.8238545 PG=C01 [X(H18O9)] 0 0.9632733599 -1.5710246332 -1.8160631396 0 0.3133329495 -1.0583934534 -2.3449161341 0 0.4538479306 -1.9234367466 -1.0583349606 0 0.9349368019 -0.2386097709 2.3818304419 0 0.3371020463 -1.9231178679 1.1544656765 0 -1.239207986 0.4875047315 -2.4938956778 0 -0.2489350395 1.1819576447 2.5681493948 0 -0.3102704032 1.7981096804 3.3079317987 0 -1.7184642194 1.4068153509 -1.0658642839 0 -2.4669366797 2.0058416742 -1.1790608196 0 0.077872741 1.7025928701 1.7942486932 0 -1.9616731364 0.8014747705 -0.3210124532 0 -0.3461733243 -2.3088365753 0.5532156217 0 -0.4781367795 -3.2193928267 0.8448630925 0 1.5108135486 -0.9516653941 2.0411971712 0 1.9557789091 -0.5442112827 1.2699488606 0 -0.8592621286 -0.0333306211 -3.2369862862 0 -1.5860942227 -0.5800280599 -3.5595313686 0 2.393290669 0.2171986917 -0.3489475277 0 1.9391292125 -0.414584283 -0.9610486659 0 3.2916997717 0.3243877806 -0.6840077276 0 -2.1619658686 -0.2319771016 1.0646304429 0 -1.6093037627 0.2608929865 1.7036650275 0 -1.6316282517 -1.0308080951 0.8653193938 0 0.6164097803 2.3021086592 0.228514519 0 -0.1774551469 2.0803170859 -0.2990072783 0 1.2801078209 1.6271402433 -0.0237826744 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.2477556651 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) -0.0259671913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982293 0.000000 0.978704 1.556707 0.000000 4.404366 4.837414 3.860677 0.000000 3.056158 3.604717 2.215878 2.168271 0.000000 3.089972 2.195992 3.277180 5.387657 4.648268 0.000000 5.316924 5.428953 4.825844 1.858569 3.461710 5.204537 0.000000 6.263250 6.364211 5.787752 2.560553 4.347878 6.020117 0.964719 0.000000 4.077014 3.441138 3.976126 4.651297 4.499297 1.764679 3.926338 4.611530 0.000000 4.996607 4.298681 4.897427 5.412047 5.361409 2.354030 4.431693 4.982717 0.965327 0.000000 4.953267 4.981081 4.628896 2.201835 3.690840 4.647507 0.988325 1.565572 3.390362 3.925377 0.000000 4.052066 3.568045 3.715310 4.096033 3.858083 2.311267 3.380162 4.109702 0.990147 1.562702 3.073449 0.000000 2.805797 3.224550 1.840017 3.044818 0.988507 4.231066 4.031756 4.945377 4.279097 5.110271 4.220373 3.612222 0.000000 3.446057 3.933324 2.484001 3.639246 1.562305 5.046546 4.732244 5.591978 5.156655 5.945979 5.043453 4.441568 0.965187 0.000000 3.944853 4.547894 3.415935 0.977811 1.762842 5.495534 2.815447 3.533019 5.064040 5.910956 3.026448 4.551011 2.739417 3.244954 0.000000 3.400424 4.003656 3.094990 1.540062 2.129515 5.043700 3.086381 3.843803 4.771016 5.662229 2.974819 4.437168 2.987740 3.641599 0.979202 0.000000 2.775817 1.794860 3.169114 5.901897 4.928228 0.983774 5.962300 6.818469 2.743359 3.313291 5.404163 3.227245 4.450485 5.192085 5.858312 5.338344 0.000000 3.243614 2.304766 3.496011 6.463122 5.265391 1.547752 6.514680 7.378707 3.191151 3.623430 6.053272 3.540849 4.630429 5.252857 6.410703 5.989159 0.964986 0.000000 2.719397 3.152340 2.974389 3.129170 3.327028 4.227164 4.052354 4.814695 4.340010 5.245011 3.487240 4.394072 3.833982 4.634700 2.803177 1.841735 4.356906 5.174836 0.000000 1.738016 2.229976 2.119472 3.494883 3.052469 3.642144 4.448799 5.308484 4.087355 5.031839 3.941875 4.135783 3.332236 4.119641 3.079836 2.234822 3.627153 4.382543 0.989990 0.000000 3.208692 3.679860 3.639538 3.907769 4.142573 4.881744 4.883446 5.575090 5.139962 6.019490 4.286011 5.287467 4.658188 5.395136 3.496657 2.521328 4.886322 5.734063 0.964828 1.565975 0.000000 4.456295 4.293609 3.769682 3.365392 3.018836 3.745964 2.814155 3.547172 2.724214 3.183550 3.048242 1.740157 2.805707 3.436311 3.867938 4.134667 4.498934 4.672862 4.790650 4.577740 5.754107 0.000000 4.728907 4.672051 4.081242 2.680032 2.976578 4.219934 1.856420 2.573751 2.999224 3.477138 2.221096 2.125020 3.085862 3.758919 3.364425 3.680505 5.005913 5.330002 4.498432 4.488691 5.452050 0.978121 0.000000 3.770300 3.753565 2.974297 3.084581 2.180762 3.707235 3.115735 3.964230 3.111112 3.754793 3.355113 2.207617 1.839337 2.474038 3.356172 3.642800 4.291902 4.447986 4.385423 4.057790 5.336303 0.979344 1.540069 0.000000 4.393378 4.243510 4.420140 3.345666 4.334505 3.761332 2.734493 3.255082 2.815778 3.402362 1.760956 3.033215 4.721527 5.662587 3.830512 3.313613 4.431882 5.244714 2.799575 3.247317 3.449819 3.852279 3.361016 4.070323 0.000000 4.115218 3.778640 4.123732 3.715068 4.290087 2.912371 3.005453 3.620399 1.848346 2.453929 2.142332 2.195303 4.474307 5.430080 4.185657 3.728332 3.682946 4.437648 3.175286 3.338077 3.907243 3.338337 3.061240 3.626207 0.978618 0.000000 3.679798 3.678914 3.789406 3.063844 3.857702 3.707719 3.042083 3.695789 3.182124 3.939343 2.180894 3.358454 4.297631 5.228274 3.311738 2.616303 4.202231 5.058480 1.825608 2.341242 2.485873 4.060644 3.633099 4.041460 0.979659 1.551002 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7356,-1.9215,.0608;-2.3309,-1.1414,.0177;-1.1438,-1.7487,.8209;2.4811,-.6494,.0747;.9823,-1.4972,1.3924;-2.6357,1.0318,-.0639;2.5661,1.1997,-.0914;3.3382,1.7308,-.3204;-1.2498,2.1243,-.0727;-1.4526,3.0665,-.0179;1.9383,1.2731,-.8512;-.6418,1.93,.6843;.2133,-1.3276,1.99;.3715,-1.849,2.7867;2.1944,-1.5834,.1153;1.5818,-1.6729,-.6434;-3.334,.3409,-.117;-3.8585,.45,.6856;.1818,-1.574,-1.836;-.576,-1.7401,-1.2211;.0561,-2.1625,-2.5901;.5521,1.4544,1.8576;1.3419,1.4555,1.2805;.384,.5035,2.0209;.5938,1.1911,-1.9855;-.1091,1.5595,-1.413;.4155,.2282,-2.0111; 0.7962723 0.6540006 0.5812260 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= 2.34D-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= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330582943754 -688.330582944 1 6.859642835854e+02 -2.849943833704e+03 8.644172557279e+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 7.8545 157.85 0.0181 0.000 44 46 0.11389 45 46 0.67538 -688.041935532 2 Singlet-A 7.8944 157.05 0.0458 0.000 42 46 -0.14138 43 46 0.10324 44 46 0.65378 45 46 -0.11764 3 Singlet-A 7.9039 156.87 0.0424 0.000 42 46 0.16545 43 46 0.65911 4 Singlet-A 7.9351 156.25 0.0282 0.000 42 46 0.64203 42 47 0.12152 43 46 -0.14983 44 46 0.16236 5 Singlet-A 7.9951 155.07 0.0482 0.000 41 46 0.66487 41 47 -0.18782 6 Singlet-A 8.1312 152.48 0.1063 0.000 37 46 -0.21159 38 46 -0.23397 40 46 0.59192 7 Singlet-A 8.1382 152.35 0.0854 0.000 37 46 -0.35628 39 46 0.55530 40 46 -0.13608 8 Singlet-A 8.1433 152.25 0.0445 0.000 37 46 0.53229 39 46 0.37292 40 46 0.17711 9 Singlet-A 8.1723 151.71 0.1752 0.000 38 46 0.63097 40 46 0.21566 10 Singlet-A 8.9228 138.95 0.0216 0.000 41 46 0.21517 41 47 0.57074 41 50 -0.18428 42 47 -0.16420 43 47 -0.15441 11 Singlet-A 8.9729 138.18 0.0141 0.000 41 47 -0.10607 45 47 0.64401 45 49 0.10325 12 Singlet-A 8.9921 137.88 0.0040 0.000 36 46 -0.13159 40 47 0.11954 40 48 -0.12032 41 47 0.11460 42 47 0.25315 42 48 -0.12193 43 47 0.39456 44 47 0.37037 13 Singlet-A 9.0021 137.73 0.0121 0.000 41 47 -0.14874 42 47 -0.27043 43 47 -0.15283 44 47 0.53975 45 47 -0.14695 14 Singlet-A 9.0327 137.26 0.0135 0.000 40 47 -0.15836 40 48 0.12889 42 46 0.10682 42 47 -0.30906 42 48 0.12779 43 47 0.45651 44 47 -0.12505 45 48 -0.18866 15 Singlet-A 9.0512 136.98 0.0155 0.000 36 46 0.11889 39 49 -0.10724 42 47 -0.18659 43 47 0.20410 44 48 0.13678 45 47 -0.10605 45 48 0.49575 45 49 0.17176 16 Singlet-A 9.1010 136.23 0.0554 0.000 38 49 0.17001 39 46 0.10107 39 47 -0.18222 39 48 -0.11706 42 47 0.20347 42 48 0.10073 42 49 -0.11212 43 48 0.38443 43 49 -0.10620 44 48 -0.20535 45 48 0.20130 45 49 0.13018 17 Singlet-A 9.1184 135.97 0.0292 0.000 38 49 0.16934 39 48 -0.20402 40 46 -0.12349 40 47 0.29219 40 48 -0.11919 42 47 -0.24900 42 48 -0.28165 43 47 -0.10560 43 48 0.15370 45 48 -0.21756 18 Singlet-A 9.1244 135.88 0.0317 0.000 38 47 -0.14221 38 48 -0.19854 39 49 0.18369 40 47 0.12587 43 48 0.19000 43 49 -0.12454 44 48 0.43216 44 49 0.22734 45 49 -0.12155 19 Singlet-A 9.1372 135.69 0.0316 0.000 38 48 0.21322 39 49 -0.19864 40 47 -0.17909 42 47 0.13460 42 49 -0.11898 43 48 0.15519 43 49 0.14607 44 46 -0.10469 44 48 0.39578 45 48 -0.21509 20 Singlet-A 9.1548 135.43 0.0095 0.000 36 46 -0.18496 38 49 -0.20525 39 47 0.17511 39 48 0.20715 39 49 -0.12479 40 48 -0.12260 40 49 0.12896 42 48 -0.18004 42 49 0.18121 43 48 0.35975 45 48 0.11558 PT3777.100S Sat Oct 1 09:44:56 2022 -19.12954 -19.12877 -19.12745 -19.12706 -19.12243 -19.11604 -19.11562 -19.11394 -19.11240 -1.02851 -1.02098 -1.01738 -1.01664 -1.00879 -1.00169 -1.00003 -0.99399 -0.98977 -0.54357 -0.53958 -0.53864 -0.53678 -0.53214 -0.52441 -0.52234 -0.52117 -0.51999 -0.44266 -0.42678 -0.41612 -0.40987 -0.40516 -0.38952 -0.38933 -0.38589 -0.36588 -0.32816 -0.32729 -0.32696 -0.32681 -0.32085 -0.31839 -0.31783 -0.31692 -0.31590 0.00489 0.04125 0.04700 0.05115 0.07319 0.09219 0.09307 0.10152 0.10423 0.11736 0.12342 0.13124 0.13968 0.14124 0.15055 0.15445 0.15646 0.16950 0.17639 0.18843 0.19062 0.19348 0.20393 0.20683 0.21316 0.22043 0.22741 0.23641 0.24098 0.24373 0.24924 0.25594 0.25734 0.26391 0.26963 0.27064 0.28030 0.28187 0.28643 0.28812 0.29272 0.29658 0.30498 0.30810 0.32510 0.34290 0.36590 0.42483 0.45870 0.46337 0.46581 0.47377 0.48542 0.49461 0.51002 0.52420 0.53522 0.55603 0.56051 0.56693 0.57289 0.58237 0.59558 0.59811 0.61575 0.62115 0.62879 0.63889 0.64644 0.67297 0.67873 0.68526 0.93148 0.94465 0.95350 0.96163 0.98053 0.99268 0.99840 1.00254 1.01404 1.01794 1.03168 1.03743 1.05126 1.05352 1.05974 1.06697 1.07352 1.07640 1.08190 1.09044 1.10306 1.11088 1.11642 1.12996 1.13455 1.14810 1.17153 1.21435 1.22088 1.25801 1.27606 1.27881 1.28806 1.30041 1.30365 1.31655 1.32951 1.33593 1.34742 1.35749 1.37865 1.38502 1.39968 1.40763 1.42677 1.45046 1.45574 1.47563 1.48321 1.49668 1.50455 1.53008 1.55215 1.56656 1.57511 1.58215 1.60264 1.61893 1.63167 1.64337 1.68771 1.69753 1.71323 1.71467 1.74477 1.76071 1.76646 1.79349 1.80423 1.82463 1.83979 1.84270 2.02569 2.03787 2.04684 2.05212 2.05476 2.18988 2.22536 2.25604 2.29717 2.30779 2.31450 2.34285 2.35009 2.36963 2.40012 2.41914 2.44093 2.46761 2.52860 2.54788 2.57010 2.57699 2.61452 2.68481 2.69082 2.69663 2.70976 2.72052 2.73791 2.76518 2.78540 2.79359 2.80837 2.82859 2.84401 2.86741 3.06702 3.07459 3.07871 3.08747 3.09310 3.10271 3.10597 3.11360 3.11940 3.12737 3.14885 3.15184 3.16546 3.16696 3.16932 3.17952 3.20167 3.21224 3.28366 3.30419 3.30772 3.32154 3.32938 3.33558 3.35018 3.37776 3.39209 3.68747 3.69235 3.70260 3.71248 3.72340 3.73645 3.74923 3.75159 3.75317 3.90420 3.91697 3.92130 3.92421 3.93204 3.93737 3.94765 3.95197 3.96061 5.00182 5.01644 5.01955 5.02790 5.03341 5.04075 5.05830 5.06394 5.08152 5.36541 5.38536 5.40605 5.43149 5.44220 5.46629 5.47783 5.49623 5.50973 5.65465 5.65839 5.66310 5.67989 5.68449 5.69610 5.71460 5.73310 5.77116 49.88029 49.91348 49.91759 49.92195 49.92264 49.93221 49.93753 49.94895 49.97547 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 -0.771596 0.417219 0.366647 0.372621 0.396217 0.425486 -0.773762 0.357454 -0.755409 0.336479 0.400635 0.413641 -0.748244 0.344151 -0.724033 0.370458 -0.760647 0.322224 -0.776593 0.407479 0.350403 -0.730374 0.369542 0.375084 -0.759145 0.379309 0.394752 -0.00000 0.4282 2.3285 1.7825 2.9636 -61.8595 -56.4639 -60.4768 -1.8603 -7.4836 0.5048 -2.2595 3.1362 -0.8767 -1.8603 -7.4836 0.5048 17.2763 44.9862 11.8913 -4.2852 58.9760 23.4151 -5.8957 -58.8500 -7.5622 -10.1357 -1103.1758 -785.3742 -626.8330 82.7556 -141.4718 -56.9531 4.8749 9.1060 -2.0607 -352.0363 -305.6032 -221.5133 4.4809 -3.9588 -24.2926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3305829 RMSD=6.554e-10 PG=C01 [X(H18O9)] 0 0.9632733599 -1.5710246332 -1.8160631396 0 0.3133329495 -1.0583934534 -2.3449161341 0 0.4538479306 -1.9234367466 -1.0583349606 0 0.9349368019 -0.2386097709 2.3818304419 0 0.3371020463 -1.9231178679 1.1544656765 0 -1.239207986 0.4875047315 -2.4938956778 0 -0.2489350395 1.1819576447 2.5681493948 0 -0.3102704032 1.7981096804 3.3079317987 0 -1.7184642194 1.4068153509 -1.0658642839 0 -2.4669366797 2.0058416742 -1.1790608196 0 0.077872741 1.7025928701 1.7942486932 0 -1.9616731364 0.8014747705 -0.3210124532 0 -0.3461733243 -2.3088365753 0.5532156217 0 -0.4781367795 -3.2193928267 0.8448630925 0 1.5108135486 -0.9516653941 2.0411971712 0 1.9557789091 -0.5442112827 1.2699488606 0 -0.8592621286 -0.0333306211 -3.2369862862 0 -1.5860942227 -0.5800280599 -3.5595313686 0 2.393290669 0.2171986917 -0.3489475277 0 1.9391292125 -0.414584283 -0.9610486659 0 3.2916997717 0.3243877806 -0.6840077276 0 -2.1619658686 -0.2319771016 1.0646304429 0 -1.6093037627 0.2608929865 1.7036650275 0 -1.6316282517 -1.0308080951 0.8653193938 0 0.6164097803 2.3021086592 0.228514519 0 -0.1774551469 2.0803170859 -0.2990072783 0 1.2801078209 1.6271402433 -0.0237826744 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9633,-1.571,-1.8161;.3133,-1.0584,-2.3449;.4538,-1.9234,-1.0583;.9349,-.2386,2.3818;.3371,-1.9231,1.1545;-1.2392,.4875,-2.4939;-.2489,1.182,2.5681;-.3103,1.7981,3.3079;-1.7185,1.4068,-1.0659;-2.4669,2.0058,-1.1791;.0779,1.7026,1.7942;-1.9617,.8015,-.321;-.3462,-2.3088,.5532;-.4781,-3.2194,.8449;1.5108,-.9517,2.0412;1.9558,-.5442,1.2699;-.8593,-.0333,-3.237;-1.5861,-.58,-3.5595;2.3933,.2172,-.3489;1.9391,-.4146,-.961;3.2917,.3244,-.684;-2.162,-.232,1.0646;-1.6093,.2609,1.7037;-1.6316,-1.0308,.8653;.6164,2.3021,.2285;-.1775,2.0803,-.299;1.2801,1.6271,-.0238; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF9 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 611.2477556651 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) -0.0259671913 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982293 0.000000 0.978704 1.556707 0.000000 4.404366 4.837414 3.860677 0.000000 3.056158 3.604717 2.215878 2.168271 0.000000 3.089972 2.195992 3.277180 5.387657 4.648268 0.000000 5.316924 5.428953 4.825844 1.858569 3.461710 5.204537 0.000000 6.263250 6.364211 5.787752 2.560553 4.347878 6.020117 0.964719 0.000000 4.077014 3.441138 3.976126 4.651297 4.499297 1.764679 3.926338 4.611530 0.000000 4.996607 4.298681 4.897427 5.412047 5.361409 2.354030 4.431693 4.982717 0.965327 0.000000 4.953267 4.981081 4.628896 2.201835 3.690840 4.647507 0.988325 1.565572 3.390362 3.925377 0.000000 4.052066 3.568045 3.715310 4.096033 3.858083 2.311267 3.380162 4.109702 0.990147 1.562702 3.073449 0.000000 2.805797 3.224550 1.840017 3.044818 0.988507 4.231066 4.031756 4.945377 4.279097 5.110271 4.220373 3.612222 0.000000 3.446057 3.933324 2.484001 3.639246 1.562305 5.046546 4.732244 5.591978 5.156655 5.945979 5.043453 4.441568 0.965187 0.000000 3.944853 4.547894 3.415935 0.977811 1.762842 5.495534 2.815447 3.533019 5.064040 5.910956 3.026448 4.551011 2.739417 3.244954 0.000000 3.400424 4.003656 3.094990 1.540062 2.129515 5.043700 3.086381 3.843803 4.771016 5.662229 2.974819 4.437168 2.987740 3.641599 0.979202 0.000000 2.775817 1.794860 3.169114 5.901897 4.928228 0.983774 5.962300 6.818469 2.743359 3.313291 5.404163 3.227245 4.450485 5.192085 5.858312 5.338344 0.000000 3.243614 2.304766 3.496011 6.463122 5.265391 1.547752 6.514680 7.378707 3.191151 3.623430 6.053272 3.540849 4.630429 5.252857 6.410703 5.989159 0.964986 0.000000 2.719397 3.152340 2.974389 3.129170 3.327028 4.227164 4.052354 4.814695 4.340010 5.245011 3.487240 4.394072 3.833982 4.634700 2.803177 1.841735 4.356906 5.174836 0.000000 1.738016 2.229976 2.119472 3.494883 3.052469 3.642144 4.448799 5.308484 4.087355 5.031839 3.941875 4.135783 3.332236 4.119641 3.079836 2.234822 3.627153 4.382543 0.989990 0.000000 3.208692 3.679860 3.639538 3.907769 4.142573 4.881744 4.883446 5.575090 5.139962 6.019490 4.286011 5.287467 4.658188 5.395136 3.496657 2.521328 4.886322 5.734063 0.964828 1.565975 0.000000 4.456295 4.293609 3.769682 3.365392 3.018836 3.745964 2.814155 3.547172 2.724214 3.183550 3.048242 1.740157 2.805707 3.436311 3.867938 4.134667 4.498934 4.672862 4.790650 4.577740 5.754107 0.000000 4.728907 4.672051 4.081242 2.680032 2.976578 4.219934 1.856420 2.573751 2.999224 3.477138 2.221096 2.125020 3.085862 3.758919 3.364425 3.680505 5.005913 5.330002 4.498432 4.488691 5.452050 0.978121 0.000000 3.770300 3.753565 2.974297 3.084581 2.180762 3.707235 3.115735 3.964230 3.111112 3.754793 3.355113 2.207617 1.839337 2.474038 3.356172 3.642800 4.291902 4.447986 4.385423 4.057790 5.336303 0.979344 1.540069 0.000000 4.393378 4.243510 4.420140 3.345666 4.334505 3.761332 2.734493 3.255082 2.815778 3.402362 1.760956 3.033215 4.721527 5.662587 3.830512 3.313613 4.431882 5.244714 2.799575 3.247317 3.449819 3.852279 3.361016 4.070323 0.000000 4.115218 3.778640 4.123732 3.715068 4.290087 2.912371 3.005453 3.620399 1.848346 2.453929 2.142332 2.195303 4.474307 5.430080 4.185657 3.728332 3.682946 4.437648 3.175286 3.338077 3.907243 3.338337 3.061240 3.626207 0.978618 0.000000 3.679798 3.678914 3.789406 3.063844 3.857702 3.707719 3.042083 3.695789 3.182124 3.939343 2.180894 3.358454 4.297631 5.228274 3.311738 2.616303 4.202231 5.058480 1.825608 2.341242 2.485873 4.060644 3.633099 4.041460 0.979659 1.551002 0.000000 H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7356,-1.9215,.0608;-2.3309,-1.1414,.0177;-1.1438,-1.7487,.8209;2.4811,-.6494,.0747;.9823,-1.4972,1.3924;-2.6357,1.0318,-.0639;2.5661,1.1997,-.0914;3.3382,1.7308,-.3204;-1.2498,2.1243,-.0727;-1.4526,3.0665,-.0179;1.9383,1.2731,-.8512;-.6418,1.93,.6843;.2133,-1.3276,1.99;.3715,-1.849,2.7867;2.1944,-1.5834,.1153;1.5818,-1.6729,-.6434;-3.334,.3409,-.117;-3.8585,.45,.6856;.1818,-1.574,-1.836;-.576,-1.7401,-1.2211;.0561,-2.1625,-2.5901;.5521,1.4544,1.8576;1.3419,1.4555,1.2805;.384,.5035,2.0209;.5938,1.1911,-1.9855;-.1091,1.5595,-1.413;.4155,.2282,-2.0111; 0.7962723 0.6540006 0.5812260 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= 1.44D-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 -688.337676549002 -688.354642534764 -0.016965985762 -688.354715436297 -0.000072901533 -688.354728459863 -0.000013023566 -688.354735424454 -0.000006964591 -688.354735482012 -0.000000057558 -688.354735492177 -0.000000010165 -688.354735492632 -0.000000000455 -688.354735493 8 6.859045328934e+02 -2.850133892850e+03 8.646429130162e+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. PT1147.400S Sat Oct 1 09:47:21 2022 -19.12917 -19.12836 -19.12708 -19.12676 -19.12229 -19.11597 -19.11556 -19.11390 -19.11225 -1.02754 -1.02003 -1.01640 -1.01571 -1.00778 -1.00065 -0.99900 -0.99294 -0.98872 -0.54248 -0.53849 -0.53755 -0.53569 -0.53109 -0.52341 -0.52133 -0.52011 -0.51895 -0.44275 -0.42685 -0.41620 -0.40995 -0.40538 -0.38967 -0.38948 -0.38605 -0.36614 -0.32833 -0.32750 -0.32715 -0.32702 -0.32113 -0.31859 -0.31805 -0.31715 -0.31615 0.00391 0.03967 0.04512 0.04926 0.07136 0.09069 0.09144 0.10032 0.10378 0.11605 0.12237 0.13042 0.13736 0.13962 0.14901 0.15290 0.15449 0.16826 0.17464 0.18607 0.18799 0.19182 0.20052 0.20264 0.21046 0.21700 0.22265 0.23284 0.23607 0.24114 0.24566 0.25051 0.25435 0.26075 0.26761 0.26895 0.27595 0.27745 0.28031 0.28356 0.28955 0.29366 0.29936 0.30198 0.31852 0.33288 0.34883 0.39969 0.42522 0.44674 0.44927 0.45430 0.46413 0.46725 0.48814 0.49440 0.50073 0.51241 0.51643 0.51987 0.52816 0.53843 0.54230 0.55394 0.55775 0.56715 0.56840 0.58075 0.58373 0.58841 0.59256 0.60944 0.64726 0.65266 0.65300 0.65811 0.66625 0.68046 0.68573 0.68837 0.69801 0.71335 0.72088 0.73867 0.76264 0.77463 0.79120 0.81011 0.81814 0.82707 0.83827 0.84901 0.85510 0.85637 0.85788 0.86779 0.87570 0.88661 0.89191 0.89763 0.90280 0.90936 0.91569 0.91968 0.92990 0.93785 0.94000 0.95134 0.96023 0.97148 0.97698 0.97715 0.98624 0.99298 1.00259 1.01333 1.01834 1.03148 1.03573 1.04516 1.04554 1.05650 1.06135 1.06887 1.08380 1.08843 1.09299 1.09696 1.10823 1.11716 1.11808 1.12578 1.13650 1.16140 1.16324 1.17867 1.18875 1.20580 1.21170 1.21991 1.22655 1.23949 1.24597 1.24702 1.25687 1.26291 1.27842 1.28856 1.31467 1.32403 1.33246 1.34344 1.36310 1.37007 1.38688 1.40116 1.41184 1.42157 1.42608 1.44142 1.45693 1.46468 1.48103 1.49015 1.50996 1.52024 1.52667 1.53694 1.53845 1.55536 1.57000 1.57471 1.57742 1.58842 1.59298 1.61683 1.63331 1.66499 1.69238 1.72312 1.73409 1.74800 1.76590 1.78057 1.79545 1.82815 1.84535 1.86214 1.89709 1.96051 1.99100 2.01824 2.06158 2.09440 2.13366 2.16277 2.18187 2.19893 2.20736 2.22034 2.23629 2.25487 2.26943 2.29600 2.33422 2.35091 2.35717 2.71315 2.72389 2.72849 2.73360 2.74431 2.75481 2.76256 2.76846 2.78198 2.81304 2.85550 2.86081 2.87099 2.90785 2.93655 2.95928 3.00399 3.03307 3.07287 3.10627 3.12479 3.15707 3.16694 3.18323 3.19408 3.21799 3.22575 3.23863 3.25358 3.26292 3.26845 3.29442 3.31108 3.31937 3.34198 3.35821 3.36299 3.37259 3.38530 3.40479 3.41088 3.41891 3.43281 3.44577 3.45518 3.46515 3.47157 3.47885 3.48213 3.48468 3.49896 3.51745 3.52330 3.52777 3.53727 3.54764 3.55180 3.56384 3.58137 3.59216 3.60144 3.62413 3.63902 3.78981 3.81497 3.82899 3.83419 3.84237 3.88820 3.94271 3.96275 3.97087 4.01803 4.03453 4.04925 4.05868 4.06056 4.11558 4.14660 4.14907 4.16844 4.18118 4.19440 4.19987 4.20771 4.22091 4.24207 4.25280 4.28071 4.29614 4.31118 4.33355 4.33849 4.35742 4.36237 4.37437 4.39236 4.39774 4.41812 4.63831 4.64223 4.64623 4.65131 4.66548 4.73204 4.73501 4.77296 4.78594 4.83987 4.85398 4.85502 4.86675 4.88643 4.88994 4.89931 4.91088 4.92945 5.03580 5.04050 5.04410 5.04850 5.06010 5.12951 5.14776 5.15717 5.16980 5.19455 5.20494 5.21615 5.21940 5.23300 5.24852 5.25280 5.26777 5.27134 5.27870 5.29050 5.30503 5.31589 5.31892 5.33388 5.34534 5.35481 5.36923 5.37188 5.37777 5.38298 5.40026 5.40384 5.40864 5.42292 5.42692 5.44290 5.45088 5.45513 5.46334 5.47101 5.47991 5.52677 5.54876 5.55739 5.57038 5.57748 5.58178 5.59007 5.59446 5.59913 5.60261 5.60801 5.61520 5.62261 5.64678 5.67634 5.68510 5.69054 5.71663 5.74051 5.74335 5.76348 5.76953 5.78685 5.81314 5.82568 5.88252 5.89874 5.91366 5.92315 5.95261 5.95885 6.93573 6.94118 6.95727 6.96407 6.97225 6.99338 7.00223 7.00541 7.01574 7.02405 7.03409 7.05918 7.06411 7.07418 7.11445 7.11637 7.12946 7.19200 14.36089 14.36808 14.37163 14.38095 14.38397 14.38706 14.38877 14.39223 14.39999 14.40346 14.40618 14.40799 14.41619 14.42492 14.43106 14.43792 14.44426 14.45760 14.46198 14.47449 14.48066 14.48759 14.49353 14.50745 14.50949 14.51961 14.52452 14.66794 14.67106 14.67445 14.68052 14.68175 14.69684 14.70485 14.70604 14.71656 15.04960 15.05537 15.06158 15.06531 15.06851 15.07558 15.07991 15.08501 15.08945 50.00809 50.02570 50.02828 50.03787 50.04282 50.07128 50.07638 50.08274 50.10956 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 -0.875239 0.462570 0.419813 0.386931 0.470092 0.498787 -0.749937 0.319543 -0.783195 0.297494 0.450161 0.491208 -0.766586 0.303673 -0.806651 0.403817 -0.815465 0.299087 -0.776100 0.475412 0.312641 -0.814965 0.388563 0.411616 -0.849307 0.416421 0.429616 -0.00000 0.4168 2.2316 1.7065 2.8401 -61.0921 -55.7903 -59.7363 -1.7078 -7.1257 0.5034 -2.2192 3.0826 -0.8634 -1.7078 -7.1257 0.5034 16.9075 43.5516 11.5364 -4.0274 56.8524 22.4264 -5.6897 -57.2129 -7.4710 -10.0579 -1091.6267 -779.0741 -619.4361 83.0829 -134.5702 -55.8261 5.1505 7.3276 -1.9828 -348.0360 -304.5003 -218.5282 4.0435 -3.1732 -23.3666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3547355 RMSD=7.830e-09 Dipole=-1.0403509,0.1579126,0.3758384 Quadrupole=3.0224592,1.0249896,-4.0474488,-0.3926741,3.6260824,2.7249463 PG=C01 [X(H18O9)] 0 0.9632733599 -1.5710246332 -1.8160631396 0 0.3133329495 -1.0583934534 -2.3449161341 0 0.4538479306 -1.9234367466 -1.0583349606 0 0.9349368019 -0.2386097709 2.3818304419 0 0.3371020463 -1.9231178679 1.1544656765 0 -1.239207986 0.4875047315 -2.4938956778 0 -0.2489350395 1.1819576447 2.5681493948 0 -0.3102704032 1.7981096804 3.3079317987 0 -1.7184642194 1.4068153509 -1.0658642839 0 -2.4669366797 2.0058416742 -1.1790608196 0 0.077872741 1.7025928701 1.7942486932 0 -1.9616731364 0.8014747705 -0.3210124532 0 -0.3461733243 -2.3088365753 0.5532156217 0 -0.4781367795 -3.2193928267 0.8448630925 0 1.5108135486 -0.9516653941 2.0411971712 0 1.9557789091 -0.5442112827 1.2699488606 0 -0.8592621286 -0.0333306211 -3.2369862862 0 -1.5860942227 -0.5800280599 -3.5595313686 0 2.393290669 0.2171986917 -0.3489475277 0 1.9391292125 -0.414584283 -0.9610486659 0 3.2916997717 0.3243877806 -0.6840077276 0 -2.1619658686 -0.2319771016 1.0646304429 0 -1.6093037627 0.2608929865 1.7036650275 0 -1.6316282517 -1.0308080951 0.8653193938 0 0.6164097803 2.3021086592 0.228514519 0 -0.1774551469 2.0803170859 -0.2990072783 0 1.2801078209 1.6271402433 -0.0237826744