Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 8h2O-solo CONF17 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1248,.6882,-1.6494;1.1047,1.0448,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083816/Gau-18162.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083816/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #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 8h2O-solo CONF17 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 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 (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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9799 0.9712 1.7589 1.8358 1.9098 1.7199 0.9881 1.7745 0.9806 0.9724 0.9742 1.8844 0.9756 0.9746 1.8307 1.8739 1.8651 0.9621 0.9628 1.7529 0.9621 0.9833 0.9844 0.9622 1.7263 0.962 0.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 7 4 4 9 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 6 6 6 8 8 8 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 7 10 10 9 11 11 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 104.044 97.7768 96.5074 103.2405 92.9394 103.7067 101.7544 96.52 104.1177 164.611 106.2447 82.0701 136.3829 102.3598 106.4563 117.633 103.703 95.3895 100.5335 89.6653 129.0587 97.6117 126.9698 101.4693 106.232 104.4266 95.4022 105.4996 88.8862 126.9237 112.565 120.523 97.7741 106.2127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 8 12 6 8 6 14 1 19 1 1 8 12 6 8 6 14 1 19 2 3 4 5 7 9 10 18 20 24 2 3 4 5 7 9 10 18 20 24 6 12 12 14 16 22 22 16 19 22 6 12 12 14 16 22 22 16 19 22 4 7 2 2 3 1 1 2 8 2 4 7 2 2 3 1 1 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0679 172.5281 169.4205 170.8036 171.6977 168.1449 169.7261 170.6604 170.356 171.7327 183.7585 185.6482 186.3051 172.1524 175.557 187.1413 185.1814 183.1609 179.4251 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 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 2 2 2 7 7 7 9 9 9 11 11 11 4 4 4 11 11 11 3 3 4 4 13 13 4 9 8 8 8 5 5 5 15 15 15 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 22 22 22 22 22 22 12 12 12 12 12 12 22 22 22 22 22 22 14 14 14 14 14 14 11 11 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 9 23 24 9 23 24 3 5 13 3 5 13 10 23 24 10 23 24 15 18 15 18 15 18 16 16 7 17 18 7 11 17 7 11 17 9 10 23 9 10 23 -30.6168 73.4643 -127.7968 -23.7157 -36.0887 64.7533 -171.9076 62.441 163.2831 -73.3778 135.5251 29.6826 30.9137 -74.9288 73.9117 -146.9004 -27.1692 -20.2667 118.9212 -121.3476 -83.3019 143.2633 29.0149 19.2816 -114.1533 131.5983 -29.921 -113.4098 122.6481 75.2078 -8.281 -132.2232 76.3744 -156.497 -20.3884 -21.7378 105.3907 -118.5007 7.3505 -93.2409 112.2217 11.6304 -131.3325 128.0761 -33.4506 70.4462 -49.7221 168.6225 47.9773 81.1159 -8.808 -143.9874 -23.1121 -113.0359 111.7847 60.0101 -29.603 -153.7517 -45.6759 -135.289 100.5623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 500.5485893992 24 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= 272 RedAO= T EigKep= 2.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00080 0.00250 0.00289 0.00351 0.00384 0.00516 0.00569 0.00627 0.00816 0.01031 0.01110 0.01135 0.01304 0.01654 0.02558 0.02915 0.03080 0.03123 0.03526 0.03936 0.04068 0.04175 0.04375 0.04582 0.04664 0.04805 0.04962 0.05057 0.05068 0.05210 0.05312 0.05567 0.05691 0.05784 0.05988 0.06273 0.06386 0.06597 0.06805 0.06883 0.07188 0.07240 0.07481 0.07973 0.08052 0.08682 0.08985 0.10178 0.11448 0.42158 0.43503 0.45632 0.47661 0.48177 0.48919 0.49330 0.49928 0.50164 0.51433 0.53563 0.54994 0.55027 0.55051 0.55090 0.63372 -8.48602662e-08 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 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 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 1.85543 1.84845 3.36384 3.47680 3.47178 3.32612 1.86772 3.38232 1.85631 1.84841 1.84578 3.46324 1.84961 1.84775 3.44916 3.53065 3.50265 1.82313 1.82401 3.35504 1.82306 1.86188 1.86466 1.82388 3.35343 1.82304 1.86217 1.81469 1.71768 1.72526 1.77668 1.63657 1.82453 1.83230 1.67624 1.82590 2.90458 1.78736 1.57858 2.19845 1.82083 1.86521 2.15548 1.83359 1.67653 1.90343 1.43862 2.18686 1.89474 2.22271 1.80312 1.86154 1.83418 1.65996 1.92348 1.44274 2.18026 1.94415 2.20713 1.77320 1.86214 3.04317 2.99861 2.97586 3.03132 3.01408 3.02263 2.91453 2.98893 3.01425 2.92138 3.02289 3.21624 3.28800 3.32483 3.07827 3.08954 3.22518 3.28680 3.23591 3.11909 -0.48450 1.34881 -2.22704 -0.39374 -0.67270 1.15293 -2.77119 1.06747 2.89310 -1.03102 2.44123 0.50342 0.60812 -1.32969 1.32770 -2.68090 -0.43541 -0.33877 1.93582 -2.10188 -1.45303 2.58631 0.47413 0.31038 -1.93346 2.23755 -0.51922 -2.11681 1.84769 1.32410 -0.27349 -2.59217 1.38288 -2.64866 -0.34326 -0.34104 1.91060 -2.06718 0.51056 -1.40138 2.30060 0.38865 -1.87804 2.49320 -0.37612 1.49546 -1.15645 2.87204 0.71749 1.11381 -0.34868 -2.72155 -0.74872 -2.21122 1.69910 0.95458 -0.50479 -2.83300 -0.90493 -2.36430 1.59068 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -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 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00019 0.00023 -0.00022 -0.00009 0.00000 0.00059 -0.00007 -0.00001 -0.00002 -0.00007 -0.00001 0.00001 -0.00006 0.00011 0.00005 0.00000 -0.00002 0.00018 0.00000 -0.00002 -0.00003 -0.00000 0.00027 -0.00000 -0.00003 0.00003 -0.00002 0.00031 -0.00019 -0.00012 -0.00003 0.00031 -0.00025 0.00002 0.00017 0.00007 -0.00001 0.00015 -0.00004 -0.00013 -0.00002 0.00008 0.00001 0.00029 0.00029 0.00020 0.00021 -0.00013 -0.00043 -0.00013 -0.00004 -0.00016 0.00024 0.00035 0.00012 -0.00007 -0.00035 -0.00003 -0.00003 0.00013 0.00011 -0.00006 0.00007 0.00003 -0.00024 0.00003 0.00013 -0.00004 0.00003 -0.00004 0.00019 -0.00025 0.00052 -0.00002 -0.00001 0.00022 -0.00040 -0.00014 0.00015 0.00030 0.00023 -0.00002 -0.00009 0.00003 0.00000 0.00011 0.00005 0.00002 0.00013 0.00036 0.00016 0.00029 0.00010 -0.00034 -0.00018 0.00006 -0.00017 -0.00001 0.00024 0.00020 -0.00008 0.00015 -0.00001 -0.00029 -0.00006 0.00003 0.00002 0.00008 0.00002 0.00002 0.00008 -0.00019 -0.00032 -0.00028 0.00004 -0.00009 -0.00005 0.00045 0.00019 0.00052 0.00026 0.00014 -0.00012 -0.00149 -0.00124 0.00141 0.00095 0.00171 -0.00025 -0.00053 -0.00004 -0.00042 -0.00070 -0.00022 0.00019 -0.00017 0.00033 0.00025 -0.00011 0.00039 0.00001 0.00002 0.00008 -0.00012 -0.00024 -0.00006 0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00031 -0.00000 0.00000 0.00007 0.00002 -0.00002 0.00000 0.00000 -0.00017 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00000 -0.00001 0.00001 -0.00000 -0.00019 0.00006 -0.00013 0.00001 -0.00011 -0.00007 -0.00000 0.00001 -0.00009 0.00011 -0.00008 -0.00007 0.00000 0.00010 -0.00004 -0.00015 0.00009 0.00004 -0.00003 0.00013 -0.00006 -0.00005 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00008 -0.00003 0.00004 -0.00007 -0.00000 0.00005 0.00006 0.00010 -0.00013 -0.00028 0.00009 0.00016 0.00003 0.00000 0.00003 0.00006 -0.00018 0.00001 -0.00026 0.00001 0.00009 -0.00005 -0.00010 0.00003 -0.00003 -0.00021 -0.00022 -0.00002 -0.00003 0.00013 0.00006 0.00021 0.00012 0.00005 0.00020 -0.00006 -0.00004 -0.00004 -0.00002 0.00002 -0.00002 0.00008 0.00018 0.00014 0.00024 0.00005 -0.00003 0.00002 0.00011 0.00003 0.00008 0.00004 -0.00006 -0.00011 0.00001 -0.00008 -0.00013 -0.00005 0.00002 0.00002 0.00002 0.00009 0.00010 0.00010 0.00004 0.00002 -0.00005 0.00010 0.00004 -0.00008 -0.00022 0.00001 0.00004 0.00016 0.00018 0.00012 0.00021 0.00026 0.00020 0.00029 -0.00004 0.00004 0.00002 -0.00004 0.00003 0.00002 -0.00001 0.00003 0.00027 0.00012 -0.00046 -0.00015 0.00001 0.00054 -0.00006 -0.00003 -0.00001 0.00025 -0.00001 0.00001 0.00001 0.00013 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00035 -0.00000 -0.00004 0.00003 -0.00003 0.00012 -0.00013 -0.00025 -0.00003 0.00020 -0.00031 0.00002 0.00018 -0.00002 0.00010 0.00007 -0.00012 -0.00013 0.00007 0.00004 -0.00014 0.00038 0.00033 0.00017 0.00034 -0.00019 -0.00048 -0.00014 -0.00002 -0.00018 0.00023 0.00030 0.00021 -0.00010 -0.00030 -0.00010 -0.00003 0.00017 0.00017 0.00005 -0.00006 -0.00025 -0.00015 0.00019 0.00016 -0.00004 0.00006 0.00002 0.00002 -0.00024 0.00026 -0.00001 0.00008 0.00017 -0.00050 -0.00011 0.00012 0.00010 0.00002 -0.00004 -0.00012 0.00016 0.00006 0.00032 0.00017 0.00007 0.00033 0.00029 0.00012 0.00025 0.00007 -0.00031 -0.00020 0.00014 0.00002 0.00013 0.00048 0.00025 -0.00011 0.00017 0.00009 -0.00027 0.00002 0.00007 -0.00003 -0.00002 0.00004 -0.00006 -0.00005 -0.00024 -0.00030 -0.00026 0.00006 0.00000 0.00005 0.00054 0.00022 0.00054 0.00022 0.00024 -0.00009 -0.00157 -0.00146 0.00143 0.00100 0.00187 -0.00007 -0.00041 0.00017 -0.00016 -0.00051 0.00007 0.00015 -0.00013 0.00035 0.00021 -0.00008 0.00041 1.85542 1.84848 3.36411 3.47692 3.47132 3.32597 1.86773 3.38286 1.85625 1.84838 1.84577 3.46348 1.84960 1.84776 3.44917 3.53078 3.50267 1.82314 1.82400 3.35505 1.82307 1.86187 1.86463 1.82388 3.35378 1.82304 1.86214 1.81473 1.71765 1.72538 1.77656 1.63632 1.82450 1.83250 1.67593 1.82592 2.90477 1.78734 1.57868 2.19852 1.82072 1.86508 2.15555 1.83363 1.67639 1.90381 1.43895 2.18702 1.89508 2.22253 1.80264 1.86140 1.83416 1.65978 1.92370 1.44304 2.18047 1.94405 2.20683 1.77310 1.86210 3.04335 2.99878 2.97591 3.03126 3.01383 3.02247 2.91473 2.98909 3.01421 2.92144 3.02291 3.21625 3.28776 3.32509 3.07826 3.08962 3.22535 3.28630 3.23580 3.11921 -0.48440 1.34882 -2.22708 -0.39386 -0.67254 1.15299 -2.77087 1.06764 2.89317 -1.03069 2.44152 0.50354 0.60837 -1.32961 1.32739 -2.68110 -0.43526 -0.33875 1.93594 -2.10140 -1.45278 2.58620 0.47431 0.31048 -1.93372 2.23757 -0.51915 -2.11685 1.84766 1.32414 -0.27355 -2.59223 1.38264 -2.64896 -0.34351 -0.34098 1.91060 -2.06713 0.51111 -1.40116 2.30114 0.38887 -1.87780 2.49312 -0.37769 1.49401 -1.15502 2.87304 0.71937 1.11374 -0.34910 -2.72138 -0.74889 -2.21172 1.69918 0.95473 -0.50492 -2.83264 -0.90472 -2.36437 1.59109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001438 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.225888e-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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9819 0.9782 1.7801 1.8398 1.8372 1.7601 0.9884 1.7898 0.9823 0.9781 0.9767 1.8327 0.9788 0.9778 1.8252 1.8683 1.8535 0.9648 0.9652 1.7754 0.9647 0.9853 0.9867 0.9652 1.7746 0.9647 0.9854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 7 4 4 9 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 6 6 6 8 8 8 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 7 10 10 9 11 11 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 103.9743 98.4156 98.8503 101.7965 93.7683 104.5376 104.983 96.0415 104.6163 166.4204 102.4083 90.4462 125.962 104.3261 106.8686 123.5 105.057 96.0582 109.0584 82.427 125.2977 108.5609 127.3521 103.3112 106.6586 105.0907 95.1089 110.2071 82.6629 124.9199 111.3917 126.4592 101.5966 106.6925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 1 8 12 6 8 6 14 1 19 1 1 8 12 6 8 6 14 1 2 3 4 5 7 9 10 18 20 24 2 3 4 5 7 9 10 18 20 6 12 12 14 16 22 22 16 19 22 6 12 12 14 16 22 22 16 19 4 7 2 2 3 1 1 2 8 2 4 7 2 2 3 1 1 2 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8078 170.5044 173.6818 172.694 173.1838 166.9905 171.2531 172.7039 167.3829 173.1986 184.2769 188.3886 190.4987 176.3721 177.0175 184.7891 188.3198 185.4042 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 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 2 2 2 7 7 7 9 9 9 11 11 11 4 4 4 11 11 11 3 3 4 4 13 13 4 9 8 8 8 5 5 5 15 15 15 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 11 11 11 14 14 14 14 14 14 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 22 22 22 22 22 22 12 12 12 12 12 12 22 22 22 22 22 22 14 14 14 14 14 14 11 11 16 16 16 16 16 16 16 16 16 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 9 23 24 9 23 24 3 5 13 3 5 13 10 23 24 10 23 24 15 18 15 18 15 18 16 16 7 17 18 7 11 17 7 11 17 9 10 23 9 10 -27.7596 77.2809 -127.6002 -22.5598 -38.5427 66.0581 -158.7776 61.1617 165.7626 -59.0731 139.8719 28.8436 34.8428 -76.1855 76.0717 -153.6041 -24.947 -19.41 110.9142 -120.4287 -83.2526 148.1849 27.1659 17.7835 -110.779 128.202 -29.749 -121.2844 105.8648 75.8656 -15.6698 -148.5206 79.233 -151.7572 -19.6671 -19.5404 109.4693 -118.4405 29.2531 -80.2934 131.8145 22.2681 -107.6037 142.8499 -21.55 85.6838 -66.2596 164.5558 41.1093 63.8166 -19.9782 -155.9333 -42.8987 -126.6935 97.3514 54.6934 -28.9221 -162.3187 -51.8487 -135.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0231758384 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1248,.6882,-1.6494;1.1047,1.0447,-.7369;.3027,.1761,-1.7205;-1.3019,-1.1361,-.5445;-1.992,.8216,-1.2976;1.1438,1.4426,1.0548;.2025,1.5176,1.2869;-1.2148,-1.4428,1.1455;-.2512,-1.4958,1.2885;1.3709,.5286,1.304;-1.4487,-.5416,1.4338;-1.3152,-.809,-1.4768;-1.8235,-1.4498,-1.9833;-2.2127,1.7466,-1.0582;-1.4221,2.2398,-1.3006;-1.6486,1.3077,1.57;-2.2276,1.7842,2.1727;-1.9464,1.5396,.6619;2.6895,-1.4685,-1.037;2.1868,-.6808,-1.3467;2.2762,-2.21,-1.49;1.5674,-1.3314,1.4188;2.1365,-1.7222,2.0889;2.0229,-1.471,.5553; 0.000000 0.979910 0.000000 0.971153 1.537929 0.000000 3.230741 3.253445 2.383172 0.000000 3.139419 3.154945 2.420967 2.208136 0.000000 2.807557 1.835775 3.164463 3.897317 3.968952 0.000000 3.187555 2.265688 3.294547 3.558008 3.461164 0.972395 0.000000 4.222171 3.887387 3.624618 1.719870 3.420572 3.727865 3.285241 0.000000 3.910848 3.520702 3.486579 2.143197 3.884373 3.261136 3.047371 0.975565 0.000000 2.967942 2.121918 3.226891 3.651307 4.261795 0.974191 1.530858 3.255372 2.594177 0.000000 4.200166 3.707878 3.678570 2.070882 3.100595 3.286631 2.643573 0.974638 1.538014 3.018669 0.000000 2.867901 3.136830 1.909796 0.988123 1.774496 4.186341 3.918470 2.699745 3.041525 4.091100 2.925880 0.000000 3.657162 4.043594 2.689473 1.562232 2.378661 5.138197 4.858437 3.187504 3.630264 4.992437 3.555511 0.962070 0.000000 3.550874 3.406034 3.038475 3.066508 0.980647 3.977872 3.374193 4.003092 4.457322 4.461576 3.468380 2.740737 3.350313 0.000000 3.002636 2.851436 2.722126 3.461606 1.528405 3.573173 3.139461 4.425860 4.693528 4.184858 3.900496 3.055688 3.773642 0.962820 0.000000 4.294202 3.601627 3.989401 3.250156 2.928631 2.842776 1.884385 2.816705 3.145114 3.129751 1.865111 3.724826 4.501153 2.723604 3.026601 0.000000 5.200815 4.485189 4.913799 4.094952 3.609004 3.568307 2.600220 3.534796 3.930215 3.909019 2.561724 4.569038 5.281571 3.231152 3.594482 0.962063 0.000000 3.936908 3.392737 3.548700 3.005031 2.087383 3.116572 2.238024 3.108683 3.532679 3.526841 2.274854 3.238556 3.993624 1.752881 2.148645 0.983337 1.556085 0.000000 2.733994 2.986325 2.978060 4.035403 5.218138 3.903774 4.527977 4.473026 3.749243 3.347761 4.908027 4.082440 4.611163 5.862526 5.543136 5.772638 6.712725 5.781568 0.000000 1.758901 2.126124 2.103342 3.608610 4.440972 3.371051 3.963124 4.285215 3.681400 3.025651 4.579026 3.506809 4.132697 5.033048 4.642894 5.212677 6.160346 5.103738 0.984405 0.000000 3.122550 3.540138 3.105006 3.853535 5.238757 4.593408 5.089777 4.440889 3.823334 4.015663 5.020597 3.855006 4.198596 5.999243 5.789069 6.094385 7.046485 6.043160 0.962178 1.538439 0.000000 3.699868 3.241549 3.705085 3.482238 4.968285 2.829713 3.161874 2.797849 1.830722 1.873922 3.117869 4.119155 4.804867 5.468049 5.393187 4.163071 4.967708 4.600287 2.703524 2.907769 3.120153 0.000000 4.561605 4.087238 4.634392 4.370442 5.914647 3.474262 3.857405 3.492723 2.528445 2.503633 3.830987 5.046027 5.686655 6.391562 6.312642 4.876142 5.598867 5.417116 3.184551 3.590279 3.614653 0.962005 0.000000 3.213971 2.973552 3.294142 3.517937 4.980797 3.084065 3.575023 3.291153 2.389500 2.232511 3.699628 3.963670 4.608611 5.558480 5.392818 4.714967 5.592782 4.982980 1.726251 2.066148 2.189395 0.986187 1.558136 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7221,1.6795,-1.0555;-.4797,.798,-1.408;-.2653,1.7249,-.1997;.5424,.4786,1.6641;2.0677,1.3934,.3555;-.2211,-.9578,-1.8774;.6454,-1.167,-1.4888;.406,-1.2314,1.7871;-.4488,-1.3948,1.3463;-.8561,-1.2812,-1.2132;1.0695,-1.4446,1.1057;.6655,1.4336,1.4423;.763,1.8976,2.2794;2.7289,1.2305,-.3502;2.2732,1.4967,-1.1555;2.1636,-1.4332,-.4047;2.9337,-1.987,-.5655;2.4878,-.5049,-.4043;-3.1123,.8743,-.0004;-2.3037,1.2529,-.4148;-3.144,1.2754,.8736;-1.9391,-1.5436,.2934;-2.59,-2.2517,.3099;-2.4496,-.7016,.239; 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1.1904619 0.7192186 0.6358902 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 3.09578240e-01 -4.49630184e-01 1.53895933e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002042707 0.001298437 -0.001589501 0.000033208 0.001077440 0.001689950 -0.003864398 -0.001580216 -0.000243073 -0.000026817 -0.000743757 0.000975984 0.000950301 -0.002494033 -0.000910511 0.002008897 0.002122981 -0.001557634 -0.003627358 0.000397769 0.001362740 -0.001541429 -0.002026066 -0.000106121 0.003226188 -0.000285589 0.000886386 0.000761320 -0.003228694 0.000960265 -0.000704655 0.002867232 0.000953420 0.001293050 0.002043652 -0.001161221 -0.001067857 -0.001850630 -0.001846893 -0.002430565 0.000843073 0.000873029 0.002065642 0.002588437 -0.001334980 0.002348236 -0.001843352 0.000756653 -0.001245345 0.001286325 0.002147359 -0.001226454 0.000738347 -0.001888949 0.002299120 -0.000076445 0.000887201 -0.000793502 0.001902365 -0.000771423 -0.000594784 -0.003038350 -0.001787568 -0.002228387 0.001675714 0.000183436 0.001358968 -0.001332075 0.002270891 0.000963912 -0.000342565 -0.000749441 0.003864398 0.001687094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.845731666288 -611.845732046473 -0.000000380185 -611.845732044882 0.000000001591 -611.845732051720 -0.000000006838 -611.845732051848 -0.000000000128 -611.845732051860 -0.000000000012 -611.845732052 6 6.097356959445e+02 -2.437812728540e+03 7.205499575629e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT11346.700S Thu May 4 15:56:57 2023 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.755557 0.383369 0.376639 0.389212 0.401045 -0.730738 0.377239 -0.714533 0.385257 0.360851 0.366198 -0.766894 0.351812 -0.701219 0.309096 -0.785255 0.355531 0.413612 -0.722861 0.403111 0.312666 -0.779923 0.346903 0.424439 0.00000 -19.12983 -19.12901 -19.12885 -19.12538 -19.12342 -19.11524 -19.11281 -19.11280 -1.02858 -1.02176 -1.01706 -1.01035 -1.00819 -1.00289 -0.99531 -0.99045 -0.54827 -0.54326 -0.53762 -0.53046 -0.52737 -0.52396 -0.52293 -0.51803 -0.44532 -0.42991 -0.41005 -0.40612 -0.39151 -0.39115 -0.38398 -0.36723 -0.33118 -0.32913 -0.32712 -0.32526 -0.32390 -0.31930 -0.31567 -0.31220 0.00600 0.03773 0.04925 0.06453 0.07376 0.08146 0.10315 0.11074 0.11208 0.11774 0.13817 0.14106 0.14651 0.15625 0.16253 0.16504 0.16623 0.17441 0.18644 0.19288 0.19365 0.20972 0.21552 0.22303 0.22808 0.23286 0.23721 0.24345 0.25200 0.25739 0.26293 0.26588 0.27085 0.27649 0.27916 0.28261 0.28923 0.29168 0.29333 0.31062 0.32911 0.36882 0.40365 0.42524 0.44045 0.45832 0.47711 0.50479 0.51152 0.52342 0.53142 0.54322 0.55172 0.56190 0.56542 0.58323 0.58786 0.60329 0.61499 0.63159 0.64707 0.65953 0.66147 0.68534 0.91994 0.92630 0.95306 0.96323 0.96823 0.97740 0.98730 1.02210 1.02376 1.03403 1.04037 1.04291 1.05501 1.05803 1.06060 1.07272 1.07580 1.09103 1.09155 1.09504 1.09971 1.12631 1.13241 1.13428 1.22631 1.25022 1.26146 1.26542 1.28915 1.29385 1.30653 1.31647 1.33333 1.34282 1.35119 1.35546 1.37596 1.38668 1.40049 1.43722 1.43767 1.45158 1.46655 1.49647 1.50729 1.53531 1.54471 1.55503 1.57807 1.59564 1.60578 1.61474 1.64777 1.67212 1.68784 1.70128 1.73440 1.74542 1.74702 1.77071 1.77904 1.80248 1.80574 1.84668 2.01958 2.02508 2.04668 2.06101 2.07344 2.14937 2.21873 2.23709 2.31398 2.32687 2.35573 2.36269 2.38471 2.38517 2.43068 2.45777 2.51878 2.53367 2.55627 2.60269 2.60808 2.67413 2.69602 2.70705 2.72008 2.72436 2.73155 2.76502 2.77605 2.80056 2.85253 2.85677 3.06662 3.06845 3.07717 3.09114 3.09605 3.11036 3.12238 3.13561 3.13931 3.14504 3.16164 3.16567 3.17961 3.18453 3.20377 3.21170 3.30745 3.31092 3.31727 3.32079 3.32749 3.33700 3.36151 3.38238 3.69110 3.69797 3.70147 3.72105 3.72389 3.72827 3.74966 3.77425 3.90112 3.91017 3.91651 3.92557 3.92609 3.93571 3.94960 3.95246 4.99872 5.00021 5.00712 5.01705 5.02091 5.03846 5.05789 5.07499 5.35078 5.37312 5.40993 5.42031 5.44797 5.45358 5.49670 5.51260 5.64038 5.65191 5.65692 5.66468 5.67787 5.67984 5.74576 5.79254 49.88005 49.88145 49.91125 49.91305 49.92801 49.93583 49.94041 49.98220 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.767672 0.375669 0.386052 0.372711 0.394358 -0.746593 0.387400 -0.719543 0.386846 0.364366 0.359296 -0.730267 0.346226 -0.709951 0.313393 -0.775128 0.357937 0.416533 -0.724458 0.402134 0.313703 -0.771011 0.354123 0.413876 -0.00000 3.47482691e-01 -5.77685112e-02 1.56515062e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8832 -0.1468 3.9782 4.0777 -51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697 2.1962 7.9521 -10.1483 0.8183 -15.2043 7.7697 -7.0479 -8.0223 15.4158 4.8145 -43.6857 9.3128 8.6046 26.5906 25.0306 -4.6802 -1387.4492 -559.3386 -500.8982 -18.6985 -149.6859 -0.5749 45.5689 -30.6968 37.4941 -208.9166 -251.0512 -185.0224 7.1150 -50.6207 18.5451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8457321 4.51E-9 1.322E-5 -10.3582314,5.1556394,5.202592,-9.2451651,4.3097268,4.9271643 C01 [X(H16O8)] -1.0858752 -1.1717132 0.1474486 0.000005170 0.000031451 -0.000007345 0.000006602 -0.000002769 0.000021140 -0.000010474 -0.000022243 0.000005493 0.000001259 0.000012411 0.000010267 0.000003210 0.000011409 0.000018076 -0.000017672 0.000006632 0.000010431 0.000033171 -0.000001510 0.000010141 0.000011335 -0.000013520 0.000015715 -0.000006130 -0.000000062 -0.000018320 0.000000333 -0.000010234 -0.000010765 -0.000035821 0.000004086 -0.000032041 0.000011500 0.000013127 -0.000026967 0.000003293 0.000002116 -0.000004700 0.000010708 0.000022637 0.000008630 0.000003352 0.000002241 -0.000007138 0.000016108 0.000006321 0.000004206 -0.000004715 -0.000004113 0.000001991 -0.000015844 -0.000019015 -0.000004806 -0.000001938 0.000001716 -0.000013870 0.000003527 -0.000016561 0.000008510 0.000000371 0.000000674 -0.000002799 -0.000003127 -0.000023248 0.000008105 0.000001812 -0.000006375 -0.000005639 -0.000016031 0.000004829 0.000011686 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; Gaussian 16 GINC-CIBELES2-198 LAMSABHI Optimization 8h2O-solo CONF17 water EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; Optimization 8h2O-solo CONF17 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/8H2O/8h2O-solo/water/CONF17/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 1 1 1 2 3 4 4 5 5 6 6 7 8 8 9 10 11 12 14 14 16 16 19 19 19 22 22 2 3 20 6 12 8 12 12 14 7 10 16 9 11 22 22 16 13 15 18 17 18 20 21 24 23 24 0.9819 0.9782 1.7801 1.8398 1.8372 1.7601 0.9884 1.7898 0.9823 0.9781 0.9767 1.8327 0.9788 0.9778 1.8252 1.8683 1.8535 0.9648 0.9652 1.7754 0.9647 0.9853 0.9867 0.9652 1.7746 0.9647 0.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 7 4 4 9 8 3 3 3 4 4 5 5 5 15 7 7 7 11 11 17 20 20 21 9 9 9 10 10 23 1 1 1 6 6 6 8 8 8 11 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 19 19 19 22 22 22 22 22 22 3 20 20 7 10 10 9 11 11 16 4 5 13 5 13 13 15 18 18 11 17 18 17 18 18 21 24 24 10 23 24 23 24 24 103.9743 98.4156 98.8503 101.7965 93.7683 104.5376 104.983 96.0415 104.6163 166.4204 102.4083 90.4462 125.962 104.3261 106.8686 123.5 105.057 96.0582 109.0584 82.427 125.2977 108.5609 127.3521 103.3112 106.6586 105.0907 95.1089 110.2071 82.6629 124.9199 111.3917 126.4592 101.5966 106.6925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 8 12 6 8 6 14 1 19 1 1 8 12 6 8 6 14 1 19 2 3 4 5 7 9 10 18 20 24 2 3 4 5 7 9 10 18 20 24 6 12 12 14 16 22 22 16 19 22 6 12 12 14 16 22 22 16 19 22 4 7 2 2 3 1 1 2 8 2 4 7 2 2 3 1 1 2 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8078 170.5044 173.6818 172.694 173.1838 166.9905 171.2531 172.7039 167.3829 173.1986 184.2769 188.3886 190.4987 176.3721 177.0175 184.7891 188.3198 185.4042 178.7106 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 3 3 20 20 2 2 2 20 20 20 2 2 3 3 2 2 2 10 10 10 2 2 2 7 7 7 9 9 9 11 11 11 4 4 4 11 11 11 3 3 4 4 13 13 4 9 8 8 8 5 5 5 15 15 15 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 8 8 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 6 6 6 6 12 12 12 12 12 12 19 19 19 19 16 16 16 16 16 16 22 22 22 22 22 22 12 12 12 12 12 12 22 22 22 22 22 22 14 14 14 14 14 14 11 11 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 7 10 7 10 4 5 13 4 5 13 21 24 21 24 11 17 18 11 17 18 9 23 24 9 23 24 3 5 13 3 5 13 10 23 24 10 23 24 15 18 15 18 15 18 16 16 7 17 18 7 11 17 7 11 17 9 10 23 9 10 23 -27.7596 77.2809 -127.6002 -22.5598 -38.5427 66.0581 -158.7776 61.1617 165.7626 -59.0731 139.8719 28.8436 34.8428 -76.1855 76.0717 -153.6041 -24.947 -19.41 110.9142 -120.4287 -83.2526 148.1849 27.1659 17.7835 -110.779 128.202 -29.749 -121.2844 105.8648 75.8656 -15.6698 -148.5206 79.233 -151.7572 -19.6671 -19.5404 109.4693 -118.4405 29.2531 -80.2934 131.8145 22.2681 -107.6037 142.8499 -21.55 85.6838 -66.2596 164.5558 41.1093 63.8166 -19.9782 -155.9333 -42.8987 -126.6935 97.3514 54.6934 -28.9221 -162.3187 -51.8487 -135.4642 91.1393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00024 0.00068 0.00092 0.00106 0.00113 0.00123 0.00170 0.00259 0.00281 0.00328 0.00374 0.00431 0.00496 0.00506 0.00546 0.00602 0.00649 0.00665 0.00799 0.00846 0.00891 0.00909 0.00950 0.01002 0.01055 0.01086 0.01160 0.01170 0.01173 0.01219 0.01244 0.01280 0.01312 0.01461 0.01484 0.01542 0.01578 0.01635 0.01703 0.01760 0.01945 0.02112 0.03548 0.04181 0.04462 0.05034 0.05180 0.05208 0.05395 0.05610 0.36721 0.38039 0.39993 0.42585 0.43237 0.43920 0.44657 0.44913 0.45221 0.46428 0.47820 0.52620 0.52627 0.52815 0.52835 0.52884 Angle between quadratic step and forces= 69.05 degrees. 1 2 3 0.00118807 0.00000437 0.00000000 0.00000495 0.00000135 0.00000135 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 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 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 1.85543 1.84845 3.36384 3.47680 3.47178 3.32612 1.86772 3.38232 1.85631 1.84841 1.84578 3.46324 1.84961 1.84775 3.44916 3.53065 3.50265 1.82313 1.82401 3.35504 1.82306 1.86188 1.86466 1.82388 3.35343 1.82304 1.86217 1.81469 1.71768 1.72526 1.77668 1.63657 1.82453 1.83230 1.67624 1.82590 2.90458 1.78736 1.57858 2.19845 1.82083 1.86521 2.15548 1.83359 1.67653 1.90343 1.43862 2.18686 1.89474 2.22271 1.80312 1.86154 1.83418 1.65996 1.92348 1.44274 2.18026 1.94415 2.20713 1.77320 1.86214 3.04317 2.99861 2.97586 3.03132 3.01408 3.02263 2.91453 2.98893 3.01425 2.92138 3.02289 3.21624 3.28800 3.32483 3.07827 3.08954 3.22518 3.28680 3.23591 3.11909 -0.48450 1.34881 -2.22704 -0.39374 -0.67270 1.15293 -2.77119 1.06747 2.89310 -1.03102 2.44123 0.50342 0.60812 -1.32969 1.32770 -2.68090 -0.43541 -0.33877 1.93582 -2.10188 -1.45303 2.58631 0.47413 0.31038 -1.93346 2.23755 -0.51922 -2.11681 1.84769 1.32410 -0.27349 -2.59217 1.38288 -2.64866 -0.34326 -0.34104 1.91060 -2.06718 0.51056 -1.40138 2.30060 0.38865 -1.87804 2.49320 -0.37612 1.49546 -1.15645 2.87204 0.71749 1.11381 -0.34868 -2.72155 -0.74872 -2.21122 1.69910 0.95458 -0.50479 -2.83300 -0.90493 -2.36430 1.59068 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -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 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00100 0.00006 -0.00125 -0.00017 0.00004 0.00051 -0.00004 -0.00011 0.00004 0.00094 -0.00005 0.00008 0.00048 -0.00021 -0.00079 0.00001 -0.00000 -0.00064 0.00001 0.00004 -0.00009 0.00000 0.00069 0.00000 -0.00006 0.00010 -0.00020 -0.00143 -0.00037 -0.00053 -0.00005 -0.00047 -0.00099 0.00009 0.00108 -0.00011 0.00068 -0.00073 -0.00085 -0.00006 0.00090 -0.00005 -0.00022 0.00188 0.00134 0.00152 0.00155 -0.00277 -0.00148 -0.00011 0.00001 -0.00011 0.00007 0.00034 0.00192 -0.00061 -0.00144 -0.00058 -0.00008 0.00018 0.00090 0.00024 -0.00054 -0.00103 0.00035 0.00092 0.00016 -0.00010 0.00042 0.00028 -0.00063 0.00010 -0.00053 -0.00030 0.00084 0.00007 -0.00041 0.00006 -0.00010 -0.00128 -0.00144 0.00019 0.00003 0.00110 0.00036 0.00159 0.00081 0.00007 0.00130 -0.00030 -0.00031 -0.00017 -0.00018 -0.00053 -0.00249 0.00087 0.00029 -0.00167 0.00169 0.00059 -0.00162 0.00003 0.00023 -0.00197 -0.00032 -0.00005 -0.00063 -0.00107 -0.00027 -0.00085 -0.00129 -0.00022 -0.00088 0.00010 0.00079 0.00014 0.00111 0.00335 0.00144 0.00329 0.00137 0.00321 0.00129 -0.00740 -0.00818 0.00722 0.00526 0.00919 -0.00023 -0.00149 0.00312 -0.00041 -0.00166 0.00295 0.00046 0.00023 0.00241 0.00044 0.00021 0.00239 0.00000 0.00009 0.00099 0.00006 -0.00125 -0.00017 0.00004 0.00051 -0.00004 -0.00010 0.00004 0.00094 -0.00005 0.00008 0.00048 -0.00021 -0.00079 0.00001 -0.00000 -0.00064 0.00001 0.00004 -0.00009 0.00000 0.00069 0.00000 -0.00006 0.00010 -0.00020 -0.00143 -0.00037 -0.00053 -0.00005 -0.00047 -0.00099 0.00009 0.00107 -0.00011 0.00068 -0.00073 -0.00085 -0.00006 0.00090 -0.00005 -0.00022 0.00188 0.00134 0.00152 0.00155 -0.00277 -0.00148 -0.00011 0.00001 -0.00011 0.00007 0.00034 0.00192 -0.00061 -0.00144 -0.00058 -0.00008 0.00018 0.00090 0.00024 -0.00054 -0.00103 0.00035 0.00092 0.00017 -0.00010 0.00043 0.00028 -0.00063 0.00010 -0.00053 -0.00030 0.00084 0.00007 -0.00041 0.00006 -0.00010 -0.00128 -0.00144 0.00019 0.00003 0.00110 0.00036 0.00159 0.00081 0.00007 0.00130 -0.00030 -0.00031 -0.00017 -0.00018 -0.00053 -0.00249 0.00087 0.00029 -0.00167 0.00169 0.00059 -0.00162 0.00003 0.00023 -0.00197 -0.00032 -0.00005 -0.00063 -0.00107 -0.00027 -0.00085 -0.00130 -0.00022 -0.00088 0.00010 0.00079 0.00014 0.00111 0.00335 0.00144 0.00329 0.00137 0.00321 0.00129 -0.00740 -0.00818 0.00722 0.00527 0.00918 -0.00023 -0.00149 0.00312 -0.00041 -0.00166 0.00295 0.00046 0.00023 0.00241 0.00044 0.00021 0.00239 1.85544 1.84855 3.36483 3.47687 3.47053 3.32596 1.86776 3.38283 1.85627 1.84831 1.84582 3.46418 1.84956 1.84783 3.44963 3.53044 3.50186 1.82314 1.82401 3.35440 1.82307 1.86192 1.86458 1.82388 3.35412 1.82305 1.86211 1.81480 1.71748 1.72383 1.77631 1.63604 1.82448 1.83183 1.67525 1.82598 2.90565 1.78725 1.57926 2.19772 1.81999 1.86515 2.15638 1.83354 1.67631 1.90531 1.43996 2.18838 1.89629 2.21994 1.80164 1.86143 1.83419 1.65985 1.92355 1.44308 2.18219 1.94354 2.20569 1.77261 1.86206 3.04335 2.99951 2.97610 3.03078 3.01305 3.02298 2.91545 2.98910 3.01415 2.92181 3.02316 3.21561 3.28810 3.32430 3.07797 3.09038 3.22525 3.28639 3.23597 3.11899 -0.48577 1.34736 -2.22685 -0.39372 -0.67159 1.15329 -2.76960 1.06829 2.89317 -1.02972 2.44092 0.50311 0.60795 -1.32986 1.32717 -2.68339 -0.43454 -0.33848 1.93415 -2.10019 -1.45245 2.58470 0.47417 0.31061 -1.93543 2.23723 -0.51926 -2.11744 1.84662 1.32383 -0.27434 -2.59347 1.38265 -2.64954 -0.34316 -0.34025 1.91074 -2.06606 0.51392 -1.39995 2.30389 0.39002 -1.87483 2.49449 -0.38352 1.48728 -1.14923 2.87731 0.72667 1.11358 -0.35017 -2.71842 -0.74913 -2.21288 1.70205 0.95504 -0.50456 -2.83058 -0.90449 -2.36409 1.59307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.005288 0.001192 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.151483e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 495.6947236095 24 24 24 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) -0.0225371077 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981853 0.000000 0.978160 1.544242 0.000000 3.123177 3.177725 2.265488 0.000000 3.341405 3.396684 2.574882 2.248522 0.000000 2.814213 1.839846 3.157435 3.846834 4.176055 0.000000 3.163633 2.253353 3.242240 3.485925 3.610923 0.978137 0.000000 4.065755 3.726308 3.488596 1.760108 3.470813 3.544311 3.095697 0.000000 3.787064 3.384135 3.403460 2.224126 4.025653 3.099181 2.901242 0.978769 0.000000 2.991950 2.138990 3.254911 3.645865 4.498749 0.976746 1.546099 3.096025 2.439491 0.000000 4.037233 3.539039 3.528166 2.101503 3.139905 3.087859 2.428756 0.977786 1.548243 2.861616 0.000000 2.807096 3.107836 1.837185 0.988354 1.789849 4.169988 3.866554 2.733163 3.124485 4.128075 2.932831 0.000000 3.487535 3.935348 2.527398 1.568755 2.457736 5.080803 4.808064 3.258607 3.682717 4.959032 3.637980 0.964761 0.000000 3.917422 3.821996 3.305818 3.096636 0.982317 4.340152 3.662673 4.022326 4.601597 4.818834 3.480310 2.759130 3.426034 0.000000 3.675312 3.623861 3.241784 3.663910 1.545713 4.299757 3.753384 4.673293 5.112844 4.913050 4.120599 3.185924 3.878340 0.965224 0.000000 4.223742 3.551199 3.897308 3.259716 2.945725 2.804383 1.832666 2.813355 3.191224 3.152556 1.853520 3.694016 4.564873 2.746641 3.205802 0.000000 5.141540 4.432695 4.843034 4.133127 3.657067 3.483152 2.516458 3.530926 3.946103 3.868124 2.556558 4.576204 5.410210 3.261541 3.719359 0.964722 0.000000 4.003568 3.500112 3.568487 3.047193 2.117817 3.236407 2.340714 3.134670 3.633628 3.684610 2.290681 3.242994 4.095564 1.775410 2.280981 0.985265 1.564096 0.000000 2.758967 3.015683 3.058197 4.050372 5.469858 3.969756 4.582799 4.428895 3.720557 3.431546 4.877622 4.154605 4.470207 6.228728 6.237074 5.844549 6.761478 5.960589 0.000000 1.780067 2.155053 2.158983 3.552223 4.663541 3.429104 3.996261 4.173442 3.591175 3.096818 4.482793 3.511656 3.938630 5.388750 5.323570 5.231646 6.167176 5.240847 0.986736 0.000000 3.187481 3.615517 3.243928 3.955547 5.536263 4.699791 5.191286 4.500877 3.899669 4.142121 5.090544 4.013022 4.119879 6.386211 6.466710 6.237800 7.175121 6.280574 0.965156 1.549536 0.000000 3.711713 3.243489 3.769487 3.598514 5.254536 2.826470 3.193920 2.798660 1.825216 1.868339 3.143908 4.268708 4.836908 5.821553 6.095245 4.303947 5.046603 4.829906 2.744483 2.926175 3.230443 0.000000 4.613155 4.136455 4.716028 4.461586 6.188081 3.536334 3.935843 3.469715 2.505587 2.561939 3.848303 5.177530 5.690039 6.737710 7.030771 5.033142 5.685916 5.650188 3.262270 3.651567 3.723254 0.964713 0.000000 3.262938 3.014487 3.400214 3.619535 5.289540 3.127267 3.633844 3.275875 2.369497 2.280776 3.709489 4.118428 4.602344 5.950994 6.138270 4.844655 5.673271 5.217692 1.774560 2.105840 2.294295 0.985420 1.564559 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6688,1.5256,-1.2362;-.5061,.5881,-1.4786;-.1505,1.651,-.4162;.5675,.6993,1.5103;2.3168,1.3433,.253;-.3338,-1.2311,-1.6928;.5326,-1.4008,-1.2718;.2873,-1.0157,1.79;-.5901,-1.1964,1.3956;-.9887,-1.4397,-.9988;.9278,-1.3347,1.1237;.7937,1.5949,1.1588;.7072,2.214,1.8936;3.0901,1.0169,-.2574;3.0035,1.4209,-1.1297;2.0859,-1.5391,-.309;2.7559,-2.2231,-.4271;2.5559,-.6739,-.3461;-3.136,1.0765,-.0859;-2.2834,1.3311,-.5125;-3.1937,1.6239,.7069;-2.1457,-1.4225,.4681;-2.8206,-2.0804,.6737;-2.6154,-.5658,.3398; 1.1904619 0.7192186 0.6358902 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= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845732051870 -611.845732052 1 6.097356983672e+02 -2.437812748058e+03 7.205499746587e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7307 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369279. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D+01 1.42D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.17D+00 1.50D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.13D-02 1.27D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.46D-05 4.92D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 5.08D-08 2.68D-05. 41 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 5.82D-11 9.17D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 4.03D-14 2.59D-08. 1 vectors produced by pass 7 Test12= 1.24D-14 1.33D-09 XBig12= 4.51D-17 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-15 Solved reduced A of dimension 405 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.844 0.099 89.760 -2.749 0.503 83.962 83.210 -0.050 83.198 -2.927 0.919 78.361 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3187.500S Thu May 4 16:03:37 2023 -19.12983 -19.12901 -19.12885 -19.12538 -19.12342 -19.11524 -19.11281 -19.11280 -1.02858 -1.02176 -1.01706 -1.01035 -1.00819 -1.00289 -0.99531 -0.99045 -0.54827 -0.54326 -0.53762 -0.53046 -0.52737 -0.52396 -0.52293 -0.51803 -0.44532 -0.42991 -0.41005 -0.40612 -0.39151 -0.39115 -0.38398 -0.36723 -0.33118 -0.32913 -0.32712 -0.32526 -0.32390 -0.31930 -0.31567 -0.31220 0.00600 0.03773 0.04925 0.06453 0.07376 0.08146 0.10315 0.11074 0.11208 0.11774 0.13817 0.14106 0.14651 0.15625 0.16253 0.16504 0.16623 0.17441 0.18644 0.19288 0.19365 0.20972 0.21552 0.22303 0.22808 0.23286 0.23721 0.24345 0.25200 0.25739 0.26293 0.26588 0.27085 0.27649 0.27916 0.28261 0.28923 0.29168 0.29333 0.31062 0.32911 0.36882 0.40365 0.42524 0.44045 0.45832 0.47711 0.50479 0.51152 0.52342 0.53142 0.54322 0.55172 0.56190 0.56542 0.58323 0.58786 0.60329 0.61499 0.63159 0.64707 0.65953 0.66147 0.68534 0.91994 0.92630 0.95306 0.96323 0.96823 0.97740 0.98730 1.02210 1.02376 1.03403 1.04037 1.04291 1.05501 1.05803 1.06060 1.07272 1.07580 1.09103 1.09155 1.09504 1.09971 1.12631 1.13241 1.13428 1.22631 1.25022 1.26146 1.26542 1.28915 1.29385 1.30653 1.31647 1.33333 1.34282 1.35119 1.35546 1.37596 1.38668 1.40049 1.43722 1.43767 1.45158 1.46655 1.49647 1.50729 1.53531 1.54471 1.55503 1.57807 1.59564 1.60578 1.61474 1.64777 1.67212 1.68784 1.70128 1.73440 1.74542 1.74702 1.77071 1.77904 1.80248 1.80574 1.84668 2.01958 2.02508 2.04668 2.06101 2.07344 2.14937 2.21873 2.23709 2.31398 2.32687 2.35573 2.36269 2.38471 2.38517 2.43068 2.45777 2.51878 2.53367 2.55627 2.60269 2.60808 2.67413 2.69602 2.70705 2.72008 2.72436 2.73155 2.76502 2.77605 2.80056 2.85253 2.85677 3.06662 3.06845 3.07717 3.09114 3.09605 3.11036 3.12238 3.13561 3.13931 3.14504 3.16164 3.16567 3.17961 3.18453 3.20377 3.21170 3.30745 3.31092 3.31727 3.32079 3.32749 3.33700 3.36151 3.38238 3.69110 3.69797 3.70147 3.72105 3.72389 3.72827 3.74966 3.77425 3.90112 3.91017 3.91651 3.92557 3.92609 3.93571 3.94960 3.95246 4.99872 5.00021 5.00712 5.01705 5.02091 5.03846 5.05789 5.07499 5.35078 5.37312 5.40993 5.42031 5.44797 5.45358 5.49670 5.51260 5.64038 5.65191 5.65692 5.66468 5.67787 5.67984 5.74576 5.79254 49.88005 49.88145 49.91125 49.91305 49.92801 49.93583 49.94041 49.98220 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.767672 0.375669 0.386052 0.372711 0.394358 -0.746593 0.387400 -0.719543 0.386846 0.364366 0.359296 -0.730267 0.346226 -0.709951 0.313393 -0.775128 0.357937 0.416533 -0.724458 0.402134 0.313703 -0.771011 0.354123 0.413876 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.005950 0.005173 0.026599 -0.011331 -0.002200 -0.000658 -0.008621 -0.003012 -0.00000 3.47482594e-01 -5.77685782e-02 1.56515062e+00 8.98437945e+01 9.87384658e-02 8.97601319e+01 -2.74898473e+00 5.03204446e-01 8.39616965e+01 0.0005 0.0006 0.0010 2.6063 9.9628 15.3181 35.3348 46.9473 48.9157 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 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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) 0 1-A -611.8457321 8.076E-10 1.322E-5 0.1962729 0.2162879 -611.6294442 -611.6285 -611.6963532 -10.358231,5.1556395,5.2025915,-9.2451664,4.309727,4.9271645 C01 [X(H16O8)] -1.0858751 -1.1717133 0.1474486 -1.0432664 0.0830981 -0.1246009 0.0630545 -1.1557742 -0.040892 -0.1226658 -0.0551035 -1.051038 0.3626862 -0.0015971 0.0669632 -0.0177684 0.462541 0.1509731 0.0193749 0.1383413 0.9083857 0.7417596 0.1806652 0.0342283 0.2253008 0.5382822 -0.0113861 0.075525 0.0131513 0.3647056 0.4171847 -0.042834 0.0734588 -0.0439025 0.3384672 -0.1298757 0.070421 -0.1455202 1.1031659 0.4628947 -0.1948231 0.0172303 -0.2335007 0.8927811 0.0910596 0.014022 0.0743862 0.3893409 -1.0276319 0.1472389 -0.0265438 0.1475438 -0.9767852 -0.0942403 -0.0322508 -0.1075396 -1.1311659 0.8747306 -0.0547865 -0.0509053 -0.1049969 0.3717988 0.0375987 -0.0298197 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-0.000018320 0.000000336 -0.000010248 -0.000010763 -0.000035824 0.000004104 -0.000032040 0.000011501 0.000013130 -0.000026968 0.000003293 0.000002114 -0.000004703 0.000010715 0.000022637 0.000008624 0.000003346 0.000002233 -0.000007134 0.000016109 0.000006317 0.000004211 -0.000004712 -0.000004114 0.000001990 -0.000015845 -0.000019013 -0.000004811 -0.000001956 0.000001716 -0.000013876 0.000003537 -0.000016578 0.000008515 0.000000378 0.000000687 -0.000002792 -0.000003144 -0.000023236 0.000008115 0.000001817 -0.000006381 -0.000005629 -0.000016022 0.000004826 0.000011662 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #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 8h2O-solo CONF17 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 280 A 272 A 272 416 280 40 40 495.6947236095 24 24 24 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) -0.0225371077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981853 0.000000 0.978160 1.544242 0.000000 3.123177 3.177725 2.265488 0.000000 3.341405 3.396684 2.574882 2.248522 0.000000 2.814213 1.839846 3.157435 3.846834 4.176055 0.000000 3.163633 2.253353 3.242240 3.485925 3.610923 0.978137 0.000000 4.065755 3.726308 3.488596 1.760108 3.470813 3.544311 3.095697 0.000000 3.787064 3.384135 3.403460 2.224126 4.025653 3.099181 2.901242 0.978769 0.000000 2.991950 2.138990 3.254911 3.645865 4.498749 0.976746 1.546099 3.096025 2.439491 0.000000 4.037233 3.539039 3.528166 2.101503 3.139905 3.087859 2.428756 0.977786 1.548243 2.861616 0.000000 2.807096 3.107836 1.837185 0.988354 1.789849 4.169988 3.866554 2.733163 3.124485 4.128075 2.932831 0.000000 3.487535 3.935348 2.527398 1.568755 2.457736 5.080803 4.808064 3.258607 3.682717 4.959032 3.637980 0.964761 0.000000 3.917422 3.821996 3.305818 3.096636 0.982317 4.340152 3.662673 4.022326 4.601597 4.818834 3.480310 2.759130 3.426034 0.000000 3.675312 3.623861 3.241784 3.663910 1.545713 4.299757 3.753384 4.673293 5.112844 4.913050 4.120599 3.185924 3.878340 0.965224 0.000000 4.223742 3.551199 3.897308 3.259716 2.945725 2.804383 1.832666 2.813355 3.191224 3.152556 1.853520 3.694016 4.564873 2.746641 3.205802 0.000000 5.141540 4.432695 4.843034 4.133127 3.657067 3.483152 2.516458 3.530926 3.946103 3.868124 2.556558 4.576204 5.410210 3.261541 3.719359 0.964722 0.000000 4.003568 3.500112 3.568487 3.047193 2.117817 3.236407 2.340714 3.134670 3.633628 3.684610 2.290681 3.242994 4.095564 1.775410 2.280981 0.985265 1.564096 0.000000 2.758967 3.015683 3.058197 4.050372 5.469858 3.969756 4.582799 4.428895 3.720557 3.431546 4.877622 4.154605 4.470207 6.228728 6.237074 5.844549 6.761478 5.960589 0.000000 1.780067 2.155053 2.158983 3.552223 4.663541 3.429104 3.996261 4.173442 3.591175 3.096818 4.482793 3.511656 3.938630 5.388750 5.323570 5.231646 6.167176 5.240847 0.986736 0.000000 3.187481 3.615517 3.243928 3.955547 5.536263 4.699791 5.191286 4.500877 3.899669 4.142121 5.090544 4.013022 4.119879 6.386211 6.466710 6.237800 7.175121 6.280574 0.965156 1.549536 0.000000 3.711713 3.243489 3.769487 3.598514 5.254536 2.826470 3.193920 2.798660 1.825216 1.868339 3.143908 4.268708 4.836908 5.821553 6.095245 4.303947 5.046603 4.829906 2.744483 2.926175 3.230443 0.000000 4.613155 4.136455 4.716028 4.461586 6.188081 3.536334 3.935843 3.469715 2.505587 2.561939 3.848303 5.177530 5.690039 6.737710 7.030771 5.033142 5.685916 5.650188 3.262270 3.651567 3.723254 0.964713 0.000000 3.262938 3.014487 3.400214 3.619535 5.289540 3.127267 3.633844 3.275875 2.369497 2.280776 3.709489 4.118428 4.602344 5.950994 6.138270 4.844655 5.673271 5.217692 1.774560 2.105840 2.294295 0.985420 1.564559 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6688,1.5256,-1.2362;-.5061,.5881,-1.4786;-.1505,1.651,-.4162;.5675,.6993,1.5103;2.3168,1.3433,.253;-.3338,-1.2311,-1.6928;.5326,-1.4008,-1.2718;.2873,-1.0157,1.79;-.5901,-1.1964,1.3956;-.9887,-1.4397,-.9988;.9278,-1.3347,1.1237;.7937,1.5949,1.1588;.7072,2.214,1.8936;3.0901,1.0169,-.2574;3.0035,1.4209,-1.1297;2.0859,-1.5391,-.309;2.7559,-2.2231,-.4271;2.5559,-.6739,-.3461;-3.136,1.0765,-.0859;-2.2834,1.3311,-.5125;-3.1937,1.6239,.7069;-2.1457,-1.4225,.4681;-2.8206,-2.0804,.6737;-2.6154,-.5658,.3398; 1.1904619 0.7192186 0.6358902 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= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845732051869 -611.845732052 1 6.097356948099e+02 -2.437812747120e+03 7.205499772779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT65.200S Thu May 4 16:03:46 2023 -19.12983 -19.12901 -19.12885 -19.12538 -19.12342 -19.11524 -19.11281 -19.11280 -1.02858 -1.02176 -1.01706 -1.01035 -1.00819 -1.00289 -0.99531 -0.99045 -0.54827 -0.54326 -0.53762 -0.53046 -0.52737 -0.52396 -0.52293 -0.51803 -0.44532 -0.42991 -0.41005 -0.40612 -0.39151 -0.39115 -0.38398 -0.36723 -0.33118 -0.32913 -0.32712 -0.32526 -0.32390 -0.31930 -0.31567 -0.31220 0.00600 0.03773 0.04925 0.06453 0.07376 0.08146 0.10315 0.11074 0.11208 0.11774 0.13817 0.14106 0.14651 0.15625 0.16253 0.16504 0.16623 0.17441 0.18644 0.19288 0.19365 0.20972 0.21552 0.22303 0.22808 0.23286 0.23721 0.24345 0.25200 0.25739 0.26293 0.26588 0.27085 0.27649 0.27916 0.28261 0.28923 0.29168 0.29333 0.31062 0.32911 0.36882 0.40365 0.42524 0.44045 0.45832 0.47711 0.50479 0.51152 0.52342 0.53142 0.54322 0.55172 0.56190 0.56542 0.58323 0.58786 0.60329 0.61499 0.63159 0.64707 0.65953 0.66147 0.68534 0.91994 0.92630 0.95306 0.96323 0.96823 0.97740 0.98730 1.02210 1.02376 1.03403 1.04037 1.04291 1.05501 1.05803 1.06060 1.07272 1.07580 1.09103 1.09155 1.09504 1.09971 1.12631 1.13241 1.13428 1.22631 1.25022 1.26146 1.26542 1.28915 1.29385 1.30653 1.31647 1.33333 1.34282 1.35119 1.35546 1.37596 1.38668 1.40049 1.43722 1.43767 1.45158 1.46655 1.49647 1.50729 1.53531 1.54471 1.55503 1.57807 1.59564 1.60578 1.61474 1.64777 1.67212 1.68784 1.70128 1.73440 1.74542 1.74702 1.77071 1.77904 1.80248 1.80574 1.84668 2.01958 2.02508 2.04668 2.06101 2.07344 2.14937 2.21873 2.23709 2.31398 2.32687 2.35573 2.36269 2.38471 2.38517 2.43068 2.45777 2.51878 2.53367 2.55627 2.60269 2.60808 2.67413 2.69602 2.70705 2.72008 2.72436 2.73155 2.76502 2.77605 2.80056 2.85253 2.85677 3.06662 3.06845 3.07717 3.09114 3.09605 3.11036 3.12238 3.13561 3.13931 3.14504 3.16164 3.16567 3.17961 3.18453 3.20377 3.21170 3.30745 3.31092 3.31727 3.32079 3.32749 3.33700 3.36151 3.38238 3.69110 3.69797 3.70147 3.72105 3.72389 3.72827 3.74966 3.77425 3.90112 3.91017 3.91651 3.92557 3.92609 3.93571 3.94960 3.95246 4.99872 5.00021 5.00712 5.01705 5.02091 5.03846 5.05789 5.07499 5.35078 5.37312 5.40993 5.42031 5.44797 5.45358 5.49670 5.51260 5.64038 5.65191 5.65692 5.66468 5.67787 5.67984 5.74576 5.79254 49.88005 49.88145 49.91125 49.91305 49.92801 49.93583 49.94041 49.98220 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.767672 0.375669 0.386052 0.372711 0.394358 -0.746593 0.387400 -0.719543 0.386846 0.364366 0.359296 -0.730267 0.346226 -0.709951 0.313393 -0.775128 0.357937 0.416533 -0.724458 0.402134 0.313703 -0.771011 0.354123 0.413876 -0.00000 0.8832 -0.1468 3.9782 4.0777 -51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697 2.1962 7.9521 -10.1483 0.8183 -15.2043 7.7697 -7.0479 -8.0223 15.4158 4.8145 -43.6857 9.3128 8.6046 26.5906 25.0306 -4.6802 -1387.4492 -559.3386 -500.8983 -18.6985 -149.6859 -0.5749 45.5689 -30.6968 37.4941 -208.9166 -251.0512 -185.0224 7.1150 -50.6207 18.5451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8457321 RMSD=1.025e-09 Dipole=-1.0858752,-1.1717132,0.1474485 Quadrupole=-10.3582325,5.15564,5.2025925,-9.2451645,4.3097267,4.9271643 PG=C01[X(H16O8)] 0 1.1692408682 0.6426639919 -1.5801178695 0 1.1707409192 0.9862686344 -0.6603523083 0 0.3063535288 0.1892297796 -1.6614755527 0 -1.2619440604 -1.057448802 -0.6038035022 0 -2.1555922147 0.8706989302 -1.3383029001 0 1.1689246307 1.3600354456 1.141127089 0 0.2122093238 1.4424333279 1.3272927553 0 -1.1233626166 -1.343179454 1.1274196021 0 -0.1629702074 -1.4342413094 1.2927781806 0 1.3904732034 0.4438067862 1.3970078985 0 -1.3350070624 -0.4283129051 1.3999836567 0 -1.3001678299 -0.6908642267 -1.5208634509 0 -1.6081986897 -1.4028881287 -2.0943641114 0 -2.5601892281 1.7182245212 -1.0502947434 0 -2.0555579067 2.4041695986 -1.5047003975 0 -1.6111021071 1.4013663564 1.5076093752 0 -2.1159693424 1.8787510976 2.1768638378 0 -2.0173508248 1.6210610759 0.6372971435 0 2.7327575139 -1.5653181208 -1.0396289361 0 2.2049464801 -0.7828431854 -1.3273718652 0 2.3722023875 -2.3088062219 -1.5383795625 0 1.6525562992 -1.4042766039 1.478191227 0 2.1466680543 -1.8840962956 2.1536895822 0 2.104420197 -1.5781592474 0.6199158818 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #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 8h2O-solo CONF17 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 280 A 272 A 272 416 280 40 40 495.6947236095 24 24 24 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) -0.0225371077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981853 0.000000 0.978160 1.544242 0.000000 3.123177 3.177725 2.265488 0.000000 3.341405 3.396684 2.574882 2.248522 0.000000 2.814213 1.839846 3.157435 3.846834 4.176055 0.000000 3.163633 2.253353 3.242240 3.485925 3.610923 0.978137 0.000000 4.065755 3.726308 3.488596 1.760108 3.470813 3.544311 3.095697 0.000000 3.787064 3.384135 3.403460 2.224126 4.025653 3.099181 2.901242 0.978769 0.000000 2.991950 2.138990 3.254911 3.645865 4.498749 0.976746 1.546099 3.096025 2.439491 0.000000 4.037233 3.539039 3.528166 2.101503 3.139905 3.087859 2.428756 0.977786 1.548243 2.861616 0.000000 2.807096 3.107836 1.837185 0.988354 1.789849 4.169988 3.866554 2.733163 3.124485 4.128075 2.932831 0.000000 3.487535 3.935348 2.527398 1.568755 2.457736 5.080803 4.808064 3.258607 3.682717 4.959032 3.637980 0.964761 0.000000 3.917422 3.821996 3.305818 3.096636 0.982317 4.340152 3.662673 4.022326 4.601597 4.818834 3.480310 2.759130 3.426034 0.000000 3.675312 3.623861 3.241784 3.663910 1.545713 4.299757 3.753384 4.673293 5.112844 4.913050 4.120599 3.185924 3.878340 0.965224 0.000000 4.223742 3.551199 3.897308 3.259716 2.945725 2.804383 1.832666 2.813355 3.191224 3.152556 1.853520 3.694016 4.564873 2.746641 3.205802 0.000000 5.141540 4.432695 4.843034 4.133127 3.657067 3.483152 2.516458 3.530926 3.946103 3.868124 2.556558 4.576204 5.410210 3.261541 3.719359 0.964722 0.000000 4.003568 3.500112 3.568487 3.047193 2.117817 3.236407 2.340714 3.134670 3.633628 3.684610 2.290681 3.242994 4.095564 1.775410 2.280981 0.985265 1.564096 0.000000 2.758967 3.015683 3.058197 4.050372 5.469858 3.969756 4.582799 4.428895 3.720557 3.431546 4.877622 4.154605 4.470207 6.228728 6.237074 5.844549 6.761478 5.960589 0.000000 1.780067 2.155053 2.158983 3.552223 4.663541 3.429104 3.996261 4.173442 3.591175 3.096818 4.482793 3.511656 3.938630 5.388750 5.323570 5.231646 6.167176 5.240847 0.986736 0.000000 3.187481 3.615517 3.243928 3.955547 5.536263 4.699791 5.191286 4.500877 3.899669 4.142121 5.090544 4.013022 4.119879 6.386211 6.466710 6.237800 7.175121 6.280574 0.965156 1.549536 0.000000 3.711713 3.243489 3.769487 3.598514 5.254536 2.826470 3.193920 2.798660 1.825216 1.868339 3.143908 4.268708 4.836908 5.821553 6.095245 4.303947 5.046603 4.829906 2.744483 2.926175 3.230443 0.000000 4.613155 4.136455 4.716028 4.461586 6.188081 3.536334 3.935843 3.469715 2.505587 2.561939 3.848303 5.177530 5.690039 6.737710 7.030771 5.033142 5.685916 5.650188 3.262270 3.651567 3.723254 0.964713 0.000000 3.262938 3.014487 3.400214 3.619535 5.289540 3.127267 3.633844 3.275875 2.369497 2.280776 3.709489 4.118428 4.602344 5.950994 6.138270 4.844655 5.673271 5.217692 1.774560 2.105840 2.294295 0.985420 1.564559 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6688,1.5256,-1.2362;-.5061,.5881,-1.4786;-.1505,1.651,-.4162;.5675,.6993,1.5103;2.3168,1.3433,.253;-.3338,-1.2311,-1.6928;.5326,-1.4008,-1.2718;.2873,-1.0157,1.79;-.5901,-1.1964,1.3956;-.9887,-1.4397,-.9988;.9278,-1.3347,1.1237;.7937,1.5949,1.1588;.7072,2.214,1.8936;3.0901,1.0169,-.2574;3.0035,1.4209,-1.1297;2.0859,-1.5391,-.309;2.7559,-2.2231,-.4271;2.5559,-.6739,-.3461;-3.136,1.0765,-.0859;-2.2834,1.3311,-.5125;-3.1937,1.6239,.7069;-2.1457,-1.4225,.4681;-2.8206,-2.0804,.6737;-2.6154,-.5658,.3398; 1.1904619 0.7192186 0.6358902 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= 272 RedAO= T EigKep= 2.03D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.845732051870 -611.845732052 1 6.097356948099e+02 -2.437812747120e+03 7.205499772779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.7787 159.39 0.0324 0.000 40 41 0.68979 -611.559869962 2 Singlet-A 7.8628 157.68 0.0407 0.000 39 41 0.68650 3 Singlet-A 7.9650 155.66 0.0597 0.000 38 41 0.68823 4 Singlet-A 8.0688 153.66 0.0890 0.000 35 41 0.12936 36 41 0.17481 36 42 -0.16654 37 41 0.62122 5 Singlet-A 8.0957 153.15 0.0461 0.000 36 41 0.63600 37 41 -0.17235 37 42 -0.19918 6 Singlet-A 8.1373 152.37 0.0379 0.000 33 42 0.12284 34 41 0.18446 35 41 0.63390 7 Singlet-A 8.1700 151.75 0.0757 0.000 33 41 0.12450 34 41 0.64036 35 41 -0.17555 8 Singlet-A 8.2680 149.96 0.1917 0.000 33 41 0.65280 34 41 -0.11944 35 42 0.18388 9 Singlet-A 8.7754 141.29 0.0009 0.000 40 42 0.68709 10 Singlet-A 8.8694 139.79 0.0066 0.000 39 42 0.67429 11 Singlet-A 8.9639 138.32 0.0054 0.000 38 42 0.69749 12 Singlet-A 9.0151 137.53 0.0083 0.000 35 42 0.10785 36 41 0.16062 37 41 -0.11234 37 42 0.59515 39 42 -0.11402 40 43 0.13370 13 Singlet-A 9.0521 136.97 0.0240 0.000 32 41 -0.11599 36 42 0.42340 37 41 0.13196 37 42 -0.10539 40 43 0.47173 14 Singlet-A 9.0550 136.92 0.0139 0.000 35 42 -0.22442 36 42 -0.37873 40 43 0.46423 15 Singlet-A 9.0746 136.63 0.0332 0.000 33 41 -0.15716 35 42 0.52620 36 41 -0.13494 36 42 -0.22605 37 42 -0.12279 39 43 0.13130 40 43 0.10736 16 Singlet-A 9.1336 135.74 0.0024 0.000 32 41 -0.10658 33 42 0.42775 33 45 0.12963 34 42 -0.29337 35 41 -0.19804 35 42 -0.10437 35 43 0.23068 36 43 0.10227 37 43 0.17644 38 43 0.11441 17 Singlet-A 9.1418 135.62 0.0087 0.000 35 42 -0.13846 39 43 0.65717 18 Singlet-A 9.1822 135.03 0.0054 0.000 32 41 -0.38732 34 42 0.22580 38 43 0.49595 19 Singlet-A 9.2566 133.94 0.0048 0.000 32 41 0.32402 33 42 -0.17702 34 42 -0.33423 37 43 -0.15299 38 43 0.41841 20 Singlet-A 9.2975 133.35 0.0041 0.000 32 41 0.28474 33 42 0.29107 34 42 0.43348 34 43 0.18674 35 43 0.12896 36 42 0.11076 37 43 -0.14502 PT2957.600S Thu May 4 16:09:56 2023 -19.12983 -19.12901 -19.12885 -19.12538 -19.12342 -19.11524 -19.11281 -19.11280 -1.02858 -1.02176 -1.01706 -1.01035 -1.00819 -1.00289 -0.99531 -0.99045 -0.54827 -0.54326 -0.53762 -0.53046 -0.52737 -0.52396 -0.52293 -0.51803 -0.44532 -0.42991 -0.41005 -0.40612 -0.39151 -0.39115 -0.38398 -0.36723 -0.33118 -0.32913 -0.32712 -0.32526 -0.32390 -0.31930 -0.31567 -0.31220 0.00600 0.03773 0.04925 0.06453 0.07376 0.08146 0.10315 0.11074 0.11208 0.11774 0.13817 0.14106 0.14651 0.15625 0.16253 0.16504 0.16623 0.17441 0.18644 0.19288 0.19365 0.20972 0.21552 0.22303 0.22808 0.23286 0.23721 0.24345 0.25200 0.25739 0.26293 0.26588 0.27085 0.27649 0.27916 0.28261 0.28923 0.29168 0.29333 0.31062 0.32911 0.36882 0.40365 0.42524 0.44045 0.45832 0.47711 0.50479 0.51152 0.52342 0.53142 0.54322 0.55172 0.56190 0.56542 0.58323 0.58786 0.60329 0.61499 0.63159 0.64707 0.65953 0.66147 0.68534 0.91994 0.92630 0.95306 0.96323 0.96823 0.97740 0.98730 1.02210 1.02376 1.03403 1.04037 1.04291 1.05501 1.05803 1.06060 1.07272 1.07580 1.09103 1.09155 1.09504 1.09971 1.12631 1.13241 1.13428 1.22631 1.25022 1.26146 1.26542 1.28915 1.29385 1.30653 1.31647 1.33333 1.34282 1.35119 1.35546 1.37596 1.38668 1.40049 1.43722 1.43767 1.45158 1.46655 1.49647 1.50729 1.53531 1.54471 1.55503 1.57807 1.59564 1.60578 1.61474 1.64777 1.67212 1.68784 1.70128 1.73440 1.74542 1.74702 1.77071 1.77904 1.80248 1.80574 1.84668 2.01958 2.02508 2.04668 2.06101 2.07344 2.14937 2.21873 2.23709 2.31398 2.32687 2.35573 2.36269 2.38471 2.38517 2.43068 2.45777 2.51878 2.53367 2.55627 2.60269 2.60808 2.67413 2.69602 2.70705 2.72008 2.72436 2.73155 2.76502 2.77605 2.80056 2.85253 2.85677 3.06662 3.06845 3.07717 3.09114 3.09605 3.11036 3.12238 3.13561 3.13931 3.14504 3.16164 3.16567 3.17961 3.18453 3.20377 3.21170 3.30745 3.31092 3.31727 3.32079 3.32749 3.33700 3.36151 3.38238 3.69110 3.69797 3.70147 3.72105 3.72389 3.72827 3.74966 3.77425 3.90112 3.91017 3.91651 3.92557 3.92609 3.93571 3.94960 3.95246 4.99872 5.00021 5.00712 5.01705 5.02091 5.03846 5.05789 5.07499 5.35078 5.37312 5.40993 5.42031 5.44797 5.45358 5.49670 5.51260 5.64038 5.65191 5.65692 5.66468 5.67787 5.67984 5.74576 5.79254 49.88005 49.88145 49.91125 49.91305 49.92801 49.93583 49.94041 49.98220 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.767672 0.375669 0.386052 0.372711 0.394358 -0.746593 0.387400 -0.719543 0.386846 0.364366 0.359296 -0.730267 0.346226 -0.709951 0.313393 -0.775128 0.357937 0.416533 -0.724458 0.402134 0.313703 -0.771011 0.354123 0.413876 -0.00000 0.8832 -0.1468 3.9782 4.0777 -51.7201 -45.9642 -64.0645 0.8183 -15.2043 7.7697 2.1962 7.9521 -10.1483 0.8183 -15.2043 7.7697 -7.0479 -8.0223 15.4158 4.8145 -43.6857 9.3128 8.6046 26.5906 25.0306 -4.6802 -1387.4492 -559.3386 -500.8983 -18.6985 -149.6859 -0.5749 45.5689 -30.6968 37.4941 -208.9166 -251.0512 -185.0224 7.1150 -50.6207 18.5451 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8457321 RMSD=1.025e-09 PG=C01 [X(H16O8)] 0 1.1692408682 0.6426639919 -1.5801178695 0 1.1707409192 0.9862686344 -0.6603523083 0 0.3063535288 0.1892297796 -1.6614755527 0 -1.2619440604 -1.057448802 -0.6038035022 0 -2.1555922147 0.8706989302 -1.3383029001 0 1.1689246307 1.3600354456 1.141127089 0 0.2122093238 1.4424333279 1.3272927553 0 -1.1233626166 -1.343179454 1.1274196021 0 -0.1629702074 -1.4342413094 1.2927781806 0 1.3904732034 0.4438067862 1.3970078985 0 -1.3350070624 -0.4283129051 1.3999836567 0 -1.3001678299 -0.6908642267 -1.5208634509 0 -1.6081986897 -1.4028881287 -2.0943641114 0 -2.5601892281 1.7182245212 -1.0502947434 0 -2.0555579067 2.4041695986 -1.5047003975 0 -1.6111021071 1.4013663564 1.5076093752 0 -2.1159693424 1.8787510976 2.1768638378 0 -2.0173508248 1.6210610759 0.6372971435 0 2.7327575139 -1.5653181208 -1.0396289361 0 2.2049464801 -0.7828431854 -1.3273718652 0 2.3722023875 -2.3088062219 -1.5383795625 0 1.6525562992 -1.4042766039 1.478191227 0 2.1466680543 -1.8840962956 2.1536895822 0 2.104420197 -1.5781592474 0.6199158818 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1692,.6427,-1.5801;1.1707,.9863,-.6604;.3064,.1892,-1.6615;-1.2619,-1.0574,-.6038;-2.1556,.8707,-1.3383;1.1689,1.36,1.1411;.2122,1.4424,1.3273;-1.1234,-1.3432,1.1274;-.163,-1.4342,1.2928;1.3905,.4438,1.397;-1.335,-.4283,1.4;-1.3002,-.6909,-1.5209;-1.6082,-1.4029,-2.0944;-2.5602,1.7182,-1.0503;-2.0556,2.4042,-1.5047;-1.6111,1.4014,1.5076;-2.116,1.8788,2.1769;-2.0174,1.6211,.6373;2.7328,-1.5653,-1.0396;2.2049,-.7828,-1.3274;2.3722,-2.3088,-1.5384;1.6526,-1.4043,1.4782;2.1467,-1.8841,2.1537;2.1044,-1.5782,.6199; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #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 8h2O-solo CONF17 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 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 504 A 456 A 456 640 504 40 40 495.6947236095 24 24 24 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) -0.0225371077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981853 0.000000 0.978160 1.544242 0.000000 3.123177 3.177725 2.265488 0.000000 3.341405 3.396684 2.574882 2.248522 0.000000 2.814213 1.839846 3.157435 3.846834 4.176055 0.000000 3.163633 2.253353 3.242240 3.485925 3.610923 0.978137 0.000000 4.065755 3.726308 3.488596 1.760108 3.470813 3.544311 3.095697 0.000000 3.787064 3.384135 3.403460 2.224126 4.025653 3.099181 2.901242 0.978769 0.000000 2.991950 2.138990 3.254911 3.645865 4.498749 0.976746 1.546099 3.096025 2.439491 0.000000 4.037233 3.539039 3.528166 2.101503 3.139905 3.087859 2.428756 0.977786 1.548243 2.861616 0.000000 2.807096 3.107836 1.837185 0.988354 1.789849 4.169988 3.866554 2.733163 3.124485 4.128075 2.932831 0.000000 3.487535 3.935348 2.527398 1.568755 2.457736 5.080803 4.808064 3.258607 3.682717 4.959032 3.637980 0.964761 0.000000 3.917422 3.821996 3.305818 3.096636 0.982317 4.340152 3.662673 4.022326 4.601597 4.818834 3.480310 2.759130 3.426034 0.000000 3.675312 3.623861 3.241784 3.663910 1.545713 4.299757 3.753384 4.673293 5.112844 4.913050 4.120599 3.185924 3.878340 0.965224 0.000000 4.223742 3.551199 3.897308 3.259716 2.945725 2.804383 1.832666 2.813355 3.191224 3.152556 1.853520 3.694016 4.564873 2.746641 3.205802 0.000000 5.141540 4.432695 4.843034 4.133127 3.657067 3.483152 2.516458 3.530926 3.946103 3.868124 2.556558 4.576204 5.410210 3.261541 3.719359 0.964722 0.000000 4.003568 3.500112 3.568487 3.047193 2.117817 3.236407 2.340714 3.134670 3.633628 3.684610 2.290681 3.242994 4.095564 1.775410 2.280981 0.985265 1.564096 0.000000 2.758967 3.015683 3.058197 4.050372 5.469858 3.969756 4.582799 4.428895 3.720557 3.431546 4.877622 4.154605 4.470207 6.228728 6.237074 5.844549 6.761478 5.960589 0.000000 1.780067 2.155053 2.158983 3.552223 4.663541 3.429104 3.996261 4.173442 3.591175 3.096818 4.482793 3.511656 3.938630 5.388750 5.323570 5.231646 6.167176 5.240847 0.986736 0.000000 3.187481 3.615517 3.243928 3.955547 5.536263 4.699791 5.191286 4.500877 3.899669 4.142121 5.090544 4.013022 4.119879 6.386211 6.466710 6.237800 7.175121 6.280574 0.965156 1.549536 0.000000 3.711713 3.243489 3.769487 3.598514 5.254536 2.826470 3.193920 2.798660 1.825216 1.868339 3.143908 4.268708 4.836908 5.821553 6.095245 4.303947 5.046603 4.829906 2.744483 2.926175 3.230443 0.000000 4.613155 4.136455 4.716028 4.461586 6.188081 3.536334 3.935843 3.469715 2.505587 2.561939 3.848303 5.177530 5.690039 6.737710 7.030771 5.033142 5.685916 5.650188 3.262270 3.651567 3.723254 0.964713 0.000000 3.262938 3.014487 3.400214 3.619535 5.289540 3.127267 3.633844 3.275875 2.369497 2.280776 3.709489 4.118428 4.602344 5.950994 6.138270 4.844655 5.673271 5.217692 1.774560 2.105840 2.294295 0.985420 1.564559 0.000000 H16O8 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 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6688,1.5256,-1.2362;-.5061,.5881,-1.4786;-.1505,1.651,-.4162;.5675,.6993,1.5103;2.3168,1.3433,.253;-.3338,-1.2311,-1.6928;.5326,-1.4008,-1.2718;.2873,-1.0157,1.79;-.5901,-1.1964,1.3956;-.9887,-1.4397,-.9988;.9278,-1.3347,1.1237;.7937,1.5949,1.1588;.7072,2.214,1.8936;3.0901,1.0169,-.2574;3.0035,1.4209,-1.1297;2.0859,-1.5391,-.309;2.7559,-2.2231,-.4271;2.5559,-.6739,-.3461;-3.136,1.0765,-.0859;-2.2834,1.3311,-.5125;-3.1937,1.6239,.7069;-2.1457,-1.4225,.4681;-2.8206,-2.0804,.6737;-2.6154,-.5658,.3398; 1.1904619 0.7192186 0.6358902 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= 456 RedAO= T EigKep= 1.23D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 504 504 504 504 504 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.851991890385 -611.867173778979 -0.015181888594 -611.867240302464 -0.000066523486 -611.867252438031 -0.000012135567 -611.867259177864 -0.000006739833 -611.867259228199 -0.000000050334 -611.867259245596 -0.000000017397 -611.867259245861 -0.000000000265 -611.867259246 8 6.096804478760e+02 -2.437996029117e+03 7.207669790142e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT925S Thu May 4 16:11:53 2023 -19.12947 -19.12872 -19.12854 -19.12523 -19.12315 -19.11518 -19.11275 -19.11258 -1.02763 -1.02080 -1.01618 -1.00926 -1.00714 -1.00178 -0.99429 -0.98930 -0.54721 -0.54218 -0.53656 -0.52934 -0.52620 -0.52291 -0.52183 -0.51691 -0.44539 -0.42992 -0.41001 -0.40632 -0.39175 -0.39128 -0.38405 -0.36747 -0.33147 -0.32932 -0.32739 -0.32552 -0.32412 -0.31956 -0.31586 -0.31243 0.00503 0.03627 0.04723 0.06294 0.07163 0.08018 0.10163 0.10975 0.11108 0.11677 0.13756 0.13969 0.14476 0.15466 0.16105 0.16268 0.16453 0.17186 0.18407 0.19072 0.19158 0.20706 0.21326 0.21905 0.22328 0.22674 0.23386 0.23826 0.24846 0.25245 0.25772 0.26374 0.26780 0.27300 0.27693 0.28079 0.28641 0.28751 0.29006 0.30066 0.31401 0.35090 0.38284 0.39654 0.42912 0.44563 0.45579 0.47369 0.49379 0.49835 0.50474 0.51293 0.52169 0.52895 0.53254 0.54085 0.54548 0.55428 0.56012 0.56506 0.58367 0.58851 0.59954 0.61530 0.62083 0.65207 0.66445 0.67769 0.67844 0.69473 0.69988 0.70541 0.71197 0.72012 0.73332 0.74895 0.76270 0.76889 0.77798 0.78490 0.81176 0.83248 0.83528 0.84858 0.86671 0.86771 0.87143 0.88898 0.89942 0.90448 0.90763 0.91657 0.92370 0.93146 0.93799 0.93892 0.95565 0.96622 0.97665 0.98513 0.99183 1.00002 1.00842 1.02258 1.02300 1.03000 1.03305 1.03628 1.04511 1.05456 1.06623 1.07559 1.08344 1.09296 1.09383 1.10227 1.12029 1.12635 1.14123 1.14502 1.14582 1.15837 1.18828 1.19449 1.20400 1.20939 1.23368 1.24519 1.25599 1.26513 1.28967 1.29046 1.29433 1.32191 1.32940 1.34138 1.35790 1.36008 1.37153 1.39407 1.40223 1.40369 1.41242 1.43747 1.46906 1.48094 1.49195 1.50600 1.52674 1.53325 1.53502 1.55375 1.55789 1.56545 1.58041 1.60266 1.61670 1.64808 1.65478 1.68265 1.69948 1.74282 1.75475 1.77783 1.81170 1.82651 1.86729 1.91852 1.92670 1.97166 1.99121 2.03282 2.05367 2.09177 2.10835 2.12194 2.21720 2.23362 2.24315 2.24599 2.30210 2.32264 2.33117 2.36196 2.70506 2.70894 2.70989 2.71697 2.74002 2.74494 2.76549 2.79554 2.81417 2.81928 2.84567 2.86331 2.89032 2.93940 2.99661 3.05094 3.10002 3.12604 3.13929 3.14947 3.17027 3.18741 3.20044 3.21409 3.22133 3.24926 3.26991 3.29286 3.30085 3.31602 3.33006 3.35737 3.36728 3.38576 3.38974 3.41059 3.41652 3.42367 3.42733 3.43755 3.44153 3.45772 3.46877 3.47552 3.47838 3.49162 3.49403 3.50702 3.51156 3.52982 3.55065 3.56107 3.56836 3.59204 3.60888 3.64200 3.80007 3.82442 3.82769 3.84035 3.85809 3.87462 3.96447 3.98699 4.00433 4.01014 4.03983 4.04429 4.05120 4.11000 4.13599 4.16566 4.17100 4.18941 4.19265 4.19503 4.21259 4.22457 4.23918 4.25373 4.31595 4.33192 4.34508 4.38292 4.38690 4.39318 4.40804 4.41704 4.63263 4.64090 4.64592 4.65276 4.66201 4.67962 4.76748 4.79863 4.83166 4.84250 4.86419 4.86582 4.88637 4.89044 4.91329 4.92940 5.02278 5.02948 5.04151 5.04463 5.05012 5.14043 5.14931 5.16106 5.17589 5.19106 5.20402 5.21217 5.22673 5.25432 5.26003 5.28077 5.28439 5.28741 5.29615 5.31061 5.32777 5.33365 5.34712 5.35192 5.35715 5.36192 5.36858 5.37424 5.38559 5.40258 5.42001 5.42267 5.43568 5.44907 5.45737 5.46668 5.48367 5.53081 5.54272 5.54697 5.55777 5.57051 5.58515 5.59000 5.59569 5.60536 5.61558 5.62531 5.65076 5.66382 5.68628 5.71728 5.73125 5.73805 5.76687 5.78275 5.79122 5.80867 5.83252 5.84345 5.87210 5.88827 5.93981 5.94330 6.93445 6.93739 6.95700 6.97102 6.98177 6.99291 7.00405 7.02602 7.03007 7.03421 7.04537 7.06230 7.09411 7.11068 7.12728 7.17275 14.36200 14.36540 14.36913 14.37342 14.37634 14.38272 14.38729 14.39132 14.39249 14.39897 14.40492 14.41019 14.41364 14.43864 14.44135 14.45398 14.45733 14.47351 14.47613 14.47849 14.48791 14.48928 14.49394 14.52355 14.67304 14.67479 14.67821 14.68785 14.68834 14.70495 14.71128 14.71211 15.05782 15.06344 15.06761 15.06970 15.07202 15.07998 15.08517 15.09204 50.01472 50.02308 50.02970 50.04150 50.04556 50.05619 50.08739 50.09608 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.828359 0.406003 0.398955 0.432635 0.451276 -0.793248 0.403452 -0.812991 0.414747 0.385355 0.394701 -0.726546 0.312293 -0.762386 0.289115 -0.749969 0.313160 0.462847 -0.789729 0.485059 0.289052 -0.745765 0.307847 0.462496 -0.00000 0.8663 -0.1400 3.8376 3.9367 -50.7570 -45.7601 -63.0176 0.7948 -14.5923 7.5281 2.4212 7.4181 -9.8394 0.7948 -14.5923 7.5281 -6.8094 -7.7036 14.7112 4.7395 -42.7824 8.8176 8.1733 25.9403 24.3716 -4.2922 -1361.9265 -557.9736 -491.3255 -18.1729 -144.4993 -0.7427 44.4553 -28.7583 36.3308 -209.4033 -250.2104 -182.3807 6.6912 -49.3501 17.9764 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-198 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF17 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8672592 RMSD=7.971e-09 Dipole=-1.0523614,-1.1275159,0.1415356 Quadrupole=-9.7845621,4.9562025,4.8283596,-9.0038743,4.1695336,4.7644126 PG=C01 [X(H16O8)] 0 1.1692408682 0.6426639919 -1.5801178695 0 1.1707409192 0.9862686344 -0.6603523083 0 0.3063535288 0.1892297796 -1.6614755527 0 -1.2619440604 -1.057448802 -0.6038035022 0 -2.1555922147 0.8706989302 -1.3383029001 0 1.1689246307 1.3600354456 1.141127089 0 0.2122093238 1.4424333279 1.3272927553 0 -1.1233626166 -1.343179454 1.1274196021 0 -0.1629702074 -1.4342413094 1.2927781806 0 1.3904732034 0.4438067862 1.3970078985 0 -1.3350070624 -0.4283129051 1.3999836567 0 -1.3001678299 -0.6908642267 -1.5208634509 0 -1.6081986897 -1.4028881287 -2.0943641114 0 -2.5601892281 1.7182245212 -1.0502947434 0 -2.0555579067 2.4041695986 -1.5047003975 0 -1.6111021071 1.4013663564 1.5076093752 0 -2.1159693424 1.8787510976 2.1768638378 0 -2.0173508248 1.6210610759 0.6372971435 0 2.7327575139 -1.5653181208 -1.0396289361 0 2.2049464801 -0.7828431854 -1.3273718652 0 2.3722023875 -2.3088062219 -1.5383795625 0 1.6525562992 -1.4042766039 1.478191227 0 2.1466680543 -1.8840962956 2.1536895822 0 2.104420197 -1.5781592474 0.6199158818