Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF10 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 15 15 25 25 170 (5D, 7F) 6-311+G(d,p) 39 39 C1[X(H10O5)] C1[X(H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 79.997 0 1 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4134,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1933,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070864/Gau-94437.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070864/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF10/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-solo/ CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 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 (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 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9881 0.9576 1.6639 1.6779 1.667 0.989 0.9891 0.9585 1.6658 0.9583 0.9893 1.6634 0.958 0.9585 0.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 106.3045 111.2371 113.8821 110.9844 112.3971 105.4416 113.2068 109.7225 105.5617 110.073 117.3048 105.2924 111.6412 110.3679 105.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 15 2 4 6 10 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.4726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7437 177.3019 177.5957 178.3236 178.3919 182.9587 182.3431 178.1786 177.4037 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 15 -132.8602 -13.7574 -9.5784 109.5244 1.408 120.9984 121.8977 -118.5119 109.7651 -7.9078 -129.4555 112.8716 11.3217 -114.7208 -106.7059 127.2516 -112.2449 4.5536 126.3824 -116.8191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 175 A 170 A 260 175 207.5627166771 15 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= 170 RedAO= T EigKep= 6.68D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Berny optimization. local minimum Step number 32 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00071 0.00200 0.00368 0.00462 0.00962 0.01318 0.01360 0.01565 0.01947 0.02038 0.02229 0.02706 0.02722 0.02900 0.03284 0.05650 0.06442 0.06811 0.07796 0.08029 0.08696 0.09109 0.09474 0.10500 0.11471 0.12259 0.14563 0.15886 0.47962 0.48467 0.49572 0.49801 0.51348 0.55838 0.55927 0.55977 0.56087 0.60910 -5.49186668e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86219 1.81598 3.25145 3.28385 3.25261 1.86449 1.86444 1.81677 3.25013 1.81629 1.86470 3.24786 1.81563 1.81661 1.86408 1.85707 1.96985 2.08399 1.95163 2.06756 1.84786 2.10541 1.95004 1.85447 1.96689 2.18174 1.85444 2.07905 1.95493 1.85140 3.02594 3.07636 3.06316 3.05892 3.07022 3.16594 3.16227 3.18950 3.12131 3.12797 -2.23852 0.03935 0.06472 2.34258 -0.22275 2.05329 1.96904 -2.03810 1.93420 -0.25595 -2.10309 1.98994 0.12826 -2.30555 -2.01824 1.83113 -1.86324 0.29677 2.11278 -2.01040 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00007 0.00006 -0.00021 0.00004 0.00003 0.00001 -0.00014 0.00001 0.00004 -0.00008 0.00002 0.00001 0.00001 0.00008 0.00043 0.00097 0.00024 0.00021 0.00002 0.00020 0.00001 0.00003 -0.00017 -0.00030 -0.00008 -0.00019 0.00008 -0.00004 -0.00009 -0.00004 -0.00011 0.00008 -0.00017 0.00002 0.00016 -0.00017 -0.00004 -0.00028 -0.00434 -0.00511 -0.00253 -0.00330 0.00228 0.00195 0.00383 0.00350 0.00001 -0.00020 0.00048 0.00027 0.00150 0.00227 0.00105 0.00183 -0.00089 -0.00099 -0.00120 -0.00129 -0.00003 -0.00000 0.00012 -0.00011 0.00029 -0.00006 -0.00006 -0.00002 0.00024 -0.00002 -0.00006 0.00013 -0.00002 -0.00002 -0.00002 -0.00013 -0.00070 -0.00115 -0.00033 -0.00024 -0.00002 -0.00013 0.00007 -0.00003 0.00017 0.00051 0.00011 0.00032 -0.00006 0.00009 0.00033 0.00006 0.00012 -0.00021 0.00019 0.00006 -0.00009 0.00021 0.00006 0.00034 0.00531 0.00646 0.00308 0.00423 -0.00281 -0.00223 -0.00486 -0.00428 0.00017 0.00022 -0.00040 -0.00035 -0.00186 -0.00296 -0.00133 -0.00243 0.00105 0.00131 0.00121 0.00148 -0.00001 -0.00000 0.00006 -0.00005 0.00008 -0.00002 -0.00003 -0.00001 0.00010 -0.00001 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 -0.00004 -0.00026 -0.00018 -0.00009 -0.00002 -0.00000 0.00007 0.00008 0.00000 -0.00000 0.00021 0.00003 0.00014 0.00002 0.00005 0.00024 0.00002 0.00001 -0.00013 0.00002 0.00008 0.00006 0.00004 0.00002 0.00006 0.00096 0.00134 0.00055 0.00093 -0.00053 -0.00028 -0.00103 -0.00078 0.00018 0.00002 0.00008 -0.00008 -0.00036 -0.00068 -0.00028 -0.00060 0.00016 0.00032 0.00001 0.00018 1.86218 1.81598 3.25151 3.28380 3.25270 1.86447 1.86442 1.81676 3.25023 1.81629 1.86468 3.24791 1.81562 1.81660 1.86408 1.85704 1.96959 2.08381 1.95155 2.06754 1.84785 2.10548 1.95012 1.85447 1.96688 2.18195 1.85447 2.07919 1.95496 1.85144 3.02618 3.07638 3.06317 3.05879 3.07024 3.16602 3.16233 3.18955 3.12133 3.12802 -2.23756 0.04069 0.06526 2.34351 -0.22328 2.05301 1.96801 -2.03888 1.93438 -0.25593 -2.10301 1.98986 0.12790 -2.30624 -2.01852 1.83053 -1.86308 0.29710 2.11279 -2.01022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001416 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.725865e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9854 0.961 1.7206 1.7377 1.7212 0.9866 0.9866 0.9614 1.7199 0.9611 0.9868 1.7187 0.9608 0.9613 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 106.4026 112.8641 119.4037 111.8204 118.4625 105.8743 120.6309 111.7292 106.253 112.6942 125.0044 106.2517 119.1211 112.0094 106.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 10 15 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2625 175.5064 175.263 175.9107 181.3948 181.1848 182.7451 178.8378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 -128.2577 2.2545 3.708 134.2202 -12.7625 117.6451 112.8178 -116.7746 110.8218 -14.6648 -120.4981 114.0153 7.3489 -132.0984 -115.6365 104.9162 -106.7556 17.0038 121.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0099539606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.4135,.831,2.0579;-.8275,-.0002,1.7204;-.0018,.6065,2.8928;-1.1653,-1.482,.1008;-.621,-1.5844,-1.4715;.0703,-.9005,-1.6523;1.1732,.3208,-1.9103;2.0714,.003,-2.0134;-1.3164,-1.4194,-2.1102;1.1934,.9236,-1.1261;-1.427,-1.4179,1.0524;-1.1453,-2.2437,1.4481;1.2204,1.8668,.2437;.867,2.7422,.0772;.637,1.4777,.9412; 0.000000 0.988139 0.000000 0.957558 1.557117 0.000000 3.121798 2.220961 3.675712 0.000000 4.281888 3.569402 4.922508 1.667041 0.000000 4.122890 3.604405 4.788996 2.222210 0.989071 0.000000 4.304025 4.157883 4.952977 3.572590 2.653627 1.665760 0.000000 4.841059 4.727054 5.360329 4.141415 3.172152 2.225127 0.958314 0.000000 4.822182 4.114213 5.555461 2.217100 0.958546 1.549816 3.044133 3.675593 0.000000 3.567713 3.611110 4.204832 3.585452 3.114701 2.205817 0.989272 1.551029 3.571720 0.000000 2.663893 1.677939 3.084958 0.988983 2.654721 3.134493 4.308376 4.863863 3.164554 4.134623 0.000000 3.218888 2.282110 3.393879 1.547782 3.038674 3.590817 4.819829 5.232248 3.656537 4.703960 0.958004 0.000000 2.652101 3.140140 3.177989 4.114178 4.271289 3.546262 2.651812 3.048376 4.772414 1.663394 4.295627 4.893148 0.000000 3.035652 3.618330 3.639114 4.687686 4.830349 4.110403 3.147511 3.650223 5.183750 2.204928 4.849750 5.548604 0.958540 0.000000 1.663950 2.221780 2.230646 3.565693 4.096372 3.564174 3.123584 3.600246 4.638986 2.211402 3.557700 4.157152 0.989050 1.548605 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.7728,1.3939,-.0939;-1.8609,.4101,-.0665;-2.3125,1.7321,.6212;-.9598,-1.6198,-.0466;.617,-2.159,-.0919;1.2516,-1.4064,.0033;2.2641,-.0868,.0936;2.7402,-.0322,.9235;.8371,-2.5744,-.9273;1.7331,.746,.0369;-1.8796,-1.2649,.0316;-2.2335,-1.6543,.8322;.7798,2.1083,-.0081;.9145,2.6076,-.8152;-.1773,1.8588,-.0117; 2.1551132 2.1314279 1.0896362 -19.12576 -19.12475 -19.12434 -19.12412 -19.12382 -1.03206 -1.02113 -1.02062 -1.00248 -1.00149 -0.54664 -0.54131 -0.53954 -0.53847 -0.53688 -0.43823 -0.43542 -0.39272 -0.38950 -0.36296 -0.32852 -0.32402 -0.32386 -0.32192 -0.31691 0.00312 0.03554 0.03871 0.06640 0.06895 0.11105 0.12189 0.12899 0.13049 0.14408 0.15210 0.16334 0.17143 0.18530 0.19965 0.20384 0.21338 0.22753 0.23615 0.24606 0.25152 0.27425 0.28365 0.30029 0.30494 0.30714 0.32349 0.34603 0.35975 0.38372 0.47188 0.48503 0.48688 0.51592 0.51987 0.57614 0.58064 0.58323 0.63415 0.64062 0.87416 0.93007 0.93641 0.95592 0.95767 0.97742 1.02454 1.02785 1.02990 1.03292 1.08264 1.08779 1.09496 1.09910 1.11354 1.21490 1.24131 1.26525 1.27759 1.28456 1.30340 1.30734 1.32829 1.37089 1.37593 1.38870 1.40037 1.41346 1.43896 1.46236 1.56754 1.59014 1.60443 1.62234 1.63006 1.69032 1.76282 1.76687 1.78883 1.81407 2.01632 2.02229 2.02379 2.02917 2.03740 2.28507 2.31717 2.31938 2.33844 2.34421 2.51200 2.53328 2.54768 2.56184 2.58462 2.68738 2.69212 2.72434 2.75662 2.76446 3.09477 3.10454 3.11562 3.11702 3.12965 3.13647 3.14750 3.18202 3.19485 3.20789 3.30034 3.30847 3.31471 3.32317 3.33552 3.62612 3.66626 3.71050 3.73293 3.76706 3.88698 3.89649 3.90282 3.91807 3.92662 4.95590 4.97336 4.97842 4.99048 5.00145 5.35385 5.35964 5.40598 5.40713 5.43585 5.66708 5.67599 5.67803 5.68202 5.68653 49.86108 49.86424 49.91907 49.92037 49.93596 1-A. -0.1473 0.1756 1.1625 1.1848 -31.7689 -32.0500 -29.7797 -0.4625 -5.1290 -0.0375 -0.5693 -0.8505 1.4198 -0.4625 -5.1290 -0.0375 -4.1591 2.9674 0.9043 -2.2613 2.9020 27.1034 2.7426 -2.2597 -14.1475 -0.8094 -532.3697 -532.3307 -36.9667 -8.1134 -5.7440 -0.7066 0.6893 -4.2460 0.1718 -169.6677 -80.9582 -79.2207 -1.5491 -44.0912 1.7048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; 0.000000 0.985429 0.000000 0.960976 1.558642 0.000000 3.197461 2.305687 3.762052 0.000000 4.385195 3.688483 5.027963 1.721209 0.000000 4.230427 3.723538 4.893610 2.280000 0.986621 0.000000 4.369196 4.241393 5.009973 3.649444 2.703875 1.719896 0.000000 4.913042 4.841772 5.426736 4.304778 3.317567 2.359305 0.961141 0.000000 5.034269 4.339664 5.759212 2.337541 0.961393 1.554540 3.110979 3.795956 0.000000 3.658400 3.716281 4.306296 3.683872 3.178658 2.277793 0.986755 1.558319 3.653497 0.000000 2.718780 1.737740 3.172266 0.986646 2.706388 3.187438 4.368251 5.009362 3.286702 4.219586 0.000000 3.383517 2.420404 3.619223 1.557940 3.134978 3.741537 5.034903 5.578937 3.738476 4.970306 0.960790 0.000000 2.705369 3.198817 3.298261 4.197910 4.347184 3.641815 2.703181 3.129270 4.869887 1.718695 4.361722 5.174946 0.000000 3.124266 3.695795 3.778900 4.782793 4.938102 4.256189 3.292960 3.793915 5.326269 2.342250 4.910012 5.785823 0.961310 0.000000 1.720593 2.291089 2.346800 3.677274 4.206826 3.684630 3.181915 3.678174 4.800927 2.279839 3.650921 4.445876 0.986430 1.556398 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9563,1.221,.0531;-1.954,.2358,.0325;-2.5189,1.4757,.7894;-.7994,-1.7571,-.0737;.8836,-2.1168,-.1038;1.4336,-1.3099,.037;2.2837,.1763,.2002;2.7893,.3665,.9951;1.2458,-2.5494,-.8822;1.6923,.9531,.0566;-1.748,-1.4883,-.0375;-2.1844,-2.1194,.5407;.5494,2.2171,-.167;.5757,2.7337,-.9773;-.379,1.896,-.0778; 2.0598358 2.0506818 1.0489315 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 -5.79679272e-02 6.90916292e-02 4.57345392e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 -0.000050944 0.002506167 -0.001672452 -0.000889519 -0.001252612 0.000639150 0.000794584 -0.000752895 0.004004929 0.000564282 -0.000919515 -0.001089796 -0.000384011 -0.001175065 0.001638448 0.000604844 0.000835330 -0.001163887 -0.001835695 -0.000913428 -0.000902757 0.003651431 -0.000511662 -0.001384642 -0.002251201 -0.000418027 -0.003103014 0.001138031 0.000966634 0.000780004 -0.001391400 0.001864440 0.000559552 0.000010867 -0.003583677 0.001670857 0.001242409 -0.001065513 -0.001187000 -0.000437594 0.003908320 -0.000000341 -0.000766086 0.000511504 0.001210947 0.004004929 0.001629854 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -382.366846105304 -382.366846937095 -0.000000831791 -382.366846940643 -0.000000003548 -382.366846946606 -0.000000005964 -382.366846947240 -0.000000000633 -382.366846947243 -0.000000000003 -382.366846947 6 3.811495510974e+02 -1.312578947381e+03 3.451760376731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6239.200S Sat Apr 22 00:13:12 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.706430 0.447082 0.263151 0.433943 -0.703467 0.437729 -0.701660 0.264698 0.264775 0.435757 -0.698893 0.261867 -0.698782 0.263779 0.436452 -0.00000 -19.12472 -19.12352 -19.12322 -19.12296 -19.12241 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53413 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14401 0.14967 0.16049 0.17322 0.18710 0.20382 0.20593 0.21201 0.22815 0.23624 0.24394 0.24951 0.27615 0.28237 0.29028 0.29518 0.29892 0.30922 0.33122 0.34979 0.37107 0.48633 0.48943 0.49528 0.50912 0.51199 0.56616 0.59184 0.59495 0.62652 0.63237 0.89005 0.93772 0.94681 0.95734 0.97108 0.98633 1.02611 1.02944 1.03237 1.03755 1.07330 1.07700 1.07753 1.08360 1.11736 1.23750 1.25977 1.26922 1.28789 1.29392 1.29712 1.30120 1.32600 1.35634 1.35972 1.36703 1.39365 1.41444 1.42573 1.45408 1.54176 1.58421 1.59839 1.61282 1.61933 1.70233 1.74862 1.76191 1.77822 1.80649 2.01746 2.02394 2.02691 2.02767 2.03296 2.30691 2.30904 2.31529 2.31650 2.32643 2.46106 2.49015 2.49354 2.50111 2.50737 2.67776 2.68337 2.70001 2.73363 2.73800 3.10279 3.10882 3.11245 3.11662 3.12224 3.13682 3.14022 3.17818 3.18468 3.20343 3.29683 3.30656 3.31245 3.31412 3.32160 3.65146 3.68832 3.70625 3.72543 3.74765 3.88261 3.88855 3.89483 3.90738 3.91149 4.95047 4.97095 4.97532 4.97763 4.98760 5.37703 5.38168 5.38808 5.39317 5.40493 5.65044 5.65645 5.65972 5.67034 5.67572 49.85579 49.85919 49.90847 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700819 0.436317 0.267166 0.430572 -0.694083 0.428869 -0.701408 0.268888 0.266218 0.431753 -0.704523 0.270412 -0.700001 0.268316 0.432323 -0.00000 -8.50355969e-02 -4.79761719e-02 3.72924847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2161 -0.1219 0.9479 0.9798 -29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423 0.1659 0.0820 -0.2479 0.7008 -4.7621 -0.1423 -5.9097 -4.6775 0.3118 -5.1146 -2.1073 26.2794 4.4431 2.7433 -14.3289 4.2511 -528.0816 -532.5575 -39.7702 5.7093 -7.4979 9.5484 -14.0854 -2.7890 -0.2600 -162.3006 -83.0684 -81.0882 12.4805 -43.4436 -2.3289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668469 9.461E-9 1.869E-6 -2.3772905,0.5738469,1.8034437,0.8575086,1.6621209,-2.1748361 C01 [X(H10O5)] 0.2289063 -0.2519183 0.1809553 0.000001664 0.000003173 0.000003514 0.000000513 -0.000000812 -0.000004254 0.000000146 0.000000229 -0.000001027 0.000001470 0.000002183 0.000002030 -0.000001711 0.000001879 -0.000000056 -0.000002091 -0.000002919 -0.000001366 -0.000002371 0.000001794 0.000003787 -0.000001282 -0.000001808 -0.000000965 0.000001023 -0.000000632 0.000000263 0.000002308 0.000001075 -0.000002175 0.000000487 -0.000001761 0.000002990 -0.000001016 0.000000716 -0.000001002 -0.000002364 0.000000360 -0.000000919 0.000002239 -0.000000318 -0.000000372 0.000000985 -0.000003160 -0.000000448 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 5H2O-solo/ CONF10 gas EM64L-G16RevC.01 39 C1[X(H10O5)] 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 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; Optimization 5H2O-solo/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9854 0.961 1.7206 1.7377 1.7212 0.9866 0.9866 0.9614 1.7199 0.9611 0.9868 1.7187 0.9608 0.9613 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 106.4026 112.8641 119.4037 111.8204 118.4625 105.8743 120.6309 111.7292 106.253 112.6942 125.0044 106.2517 119.1211 112.0094 106.0773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 5 5 7 1 1 5 5 7 1 2 4 6 10 15 2 4 6 10 15 11 11 7 13 13 11 11 7 13 13 7 13 1 4 5 7 13 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.3734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2625 175.5064 175.263 175.9107 181.3948 181.1848 182.7451 178.8378 179.2195 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 15 -128.2577 2.2545 3.708 134.2202 -12.7625 117.6451 112.8178 -116.7746 110.8218 -14.6648 -120.4981 114.0153 7.3489 -132.0984 -115.6365 104.9162 -106.7556 17.0038 121.0533 -115.1873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00060 0.00120 0.00166 0.00260 0.00320 0.00418 0.00776 0.00837 0.01028 0.01211 0.01467 0.01585 0.01681 0.01765 0.02021 0.02109 0.02210 0.02361 0.02375 0.02391 0.02534 0.02652 0.02705 0.06912 0.07187 0.07222 0.07347 0.07868 0.43983 0.44115 0.45152 0.45824 0.46161 0.54210 0.54245 0.54302 0.54341 0.54423 Angle between quadratic step and forces= 73.30 degrees. 1 2 0.00033460 0.00000007 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86219 1.81598 3.25145 3.28385 3.25261 1.86449 1.86444 1.81677 3.25013 1.81629 1.86470 3.24786 1.81563 1.81661 1.86408 1.85707 1.96985 2.08399 1.95163 2.06756 1.84786 2.10541 1.95004 1.85447 1.96689 2.18174 1.85444 2.07905 1.95493 1.85140 3.02594 3.07636 3.06316 3.05892 3.07022 3.16594 3.16227 3.18950 3.12131 3.12797 -2.23852 0.03935 0.06472 2.34258 -0.22275 2.05329 1.96904 -2.03810 1.93420 -0.25595 -2.10309 1.98994 0.12826 -2.30555 -2.01824 1.83113 -1.86324 0.29677 2.11278 -2.01040 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00002 -0.00009 0.00001 -0.00005 0.00017 0.00001 -0.00019 0.00015 0.00001 -0.00003 0.00016 -0.00001 0.00007 0.00003 0.00001 0.00011 0.00007 -0.00005 -0.00010 0.00007 -0.00007 0.00004 -0.00013 -0.00000 -0.00009 -0.00058 -0.00044 -0.00063 -0.00049 0.00064 0.00075 0.00057 0.00069 0.00013 0.00016 0.00035 0.00039 0.00019 0.00001 0.00005 -0.00014 -0.00049 -0.00040 -0.00034 -0.00025 0.00001 -0.00000 -0.00004 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00006 -0.00000 -0.00000 0.00000 -0.00002 -0.00009 0.00001 -0.00005 0.00017 0.00001 -0.00019 0.00015 0.00001 -0.00003 0.00016 -0.00001 0.00007 0.00003 0.00001 0.00011 0.00007 -0.00005 -0.00010 0.00007 -0.00007 0.00004 -0.00013 -0.00000 -0.00009 -0.00058 -0.00044 -0.00063 -0.00049 0.00064 0.00075 0.00057 0.00069 0.00013 0.00016 0.00035 0.00039 0.00019 0.00001 0.00005 -0.00014 -0.00049 -0.00040 -0.00034 -0.00025 1.86220 1.81598 3.25141 3.28382 3.25263 1.86449 1.86444 1.81677 3.25012 1.81629 1.86470 3.24780 1.81563 1.81661 1.86409 1.85706 1.96976 2.08400 1.95159 2.06773 1.84787 2.10522 1.95019 1.85447 1.96686 2.18190 1.85444 2.07912 1.95497 1.85141 3.02604 3.07643 3.06312 3.05882 3.07029 3.16587 3.16231 3.18938 3.12130 3.12788 -2.23910 0.03891 0.06409 2.34209 -0.22211 2.05404 1.96962 -2.03741 1.93433 -0.25579 -2.10273 1.99033 0.12846 -2.30554 -2.01819 1.83100 -1.86372 0.29638 2.11244 -2.01065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001224 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.469854e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 2 4 4 5 5 6 7 7 10 11 13 13 2 3 15 11 5 11 6 9 7 8 10 13 12 14 15 0.9854 0.961 1.7206 1.7377 1.7212 0.9866 0.9866 0.9614 1.7199 0.9611 0.9868 1.7187 0.9608 0.9613 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 4 4 6 6 6 8 2 2 4 10 10 14 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 3 15 15 6 9 9 8 10 10 4 12 12 14 15 15 106.4026 112.8641 119.4037 111.8204 118.4625 105.8743 120.6309 111.7292 106.253 112.6942 125.0044 106.2517 119.1211 112.0094 106.0773 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 5 5 7 1 1 5 5 7 2 4 6 10 15 2 4 6 10 11 11 7 13 13 11 11 7 13 7 13 1 4 5 7 13 1 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2625 175.5064 175.263 175.9107 181.3948 181.1848 182.7451 178.8378 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 3 15 15 2 2 3 3 4 4 9 9 6 6 9 9 6 6 8 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 11 11 11 11 13 13 13 4 12 4 12 10 14 10 14 8 10 8 10 2 12 2 12 14 15 14 -128.2577 2.2545 3.708 134.2202 -12.7625 117.6451 112.8178 -116.7746 110.8218 -14.6648 -120.4981 114.0153 7.3489 -132.0984 -115.6365 104.9162 -106.7556 17.0038 121.0533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8960067787 15 15 15 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) -0.0094951157 0.000000 0.985429 0.000000 0.960976 1.558642 0.000000 3.197461 2.305687 3.762052 0.000000 4.385195 3.688483 5.027963 1.721209 0.000000 4.230427 3.723538 4.893610 2.280000 0.986621 0.000000 4.369196 4.241393 5.009973 3.649444 2.703875 1.719896 0.000000 4.913042 4.841772 5.426736 4.304778 3.317567 2.359305 0.961141 0.000000 5.034269 4.339664 5.759212 2.337541 0.961393 1.554540 3.110979 3.795956 0.000000 3.658400 3.716281 4.306296 3.683872 3.178658 2.277793 0.986755 1.558319 3.653497 0.000000 2.718780 1.737740 3.172266 0.986646 2.706388 3.187438 4.368251 5.009362 3.286702 4.219586 0.000000 3.383517 2.420404 3.619223 1.557940 3.134978 3.741537 5.034903 5.578937 3.738476 4.970306 0.960790 0.000000 2.705369 3.198817 3.298261 4.197910 4.347184 3.641815 2.703181 3.129270 4.869887 1.718695 4.361722 5.174946 0.000000 3.124266 3.695795 3.778900 4.782793 4.938102 4.256189 3.292960 3.793915 5.326269 2.342250 4.910012 5.785823 0.961310 0.000000 1.720593 2.291089 2.346800 3.677274 4.206826 3.684630 3.181915 3.678174 4.800927 2.279839 3.650921 4.445876 0.986430 1.556398 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9563,1.221,.0531;-1.954,.2358,.0325;-2.5189,1.4757,.7894;-.7994,-1.7571,-.0737;.8836,-2.1168,-.1038;1.4336,-1.3099,.037;2.2837,.1763,.2002;2.7893,.3665,.9951;1.2458,-2.5494,-.8822;1.6923,.9531,.0566;-1.748,-1.4883,-.0375;-2.1844,-2.1194,.5407;.5494,2.2171,-.167;.5757,2.7337,-.9773;-.379,1.896,-.0778; 2.0598358 2.0506818 1.0489315 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846947246 -382.366846947 1 3.811495516577e+02 -1.312578952047e+03 3.451760417787e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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. 4576 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=109650402. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.55D-15 2.08D-09 XBig12= 2.14D+01 1.08D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.55D-15 2.08D-09 XBig12= 1.19D+00 1.73D-01. 45 vectors produced by pass 2 Test12= 7.55D-15 2.08D-09 XBig12= 8.23D-03 1.33D-02. 45 vectors produced by pass 3 Test12= 7.55D-15 2.08D-09 XBig12= 2.17D-05 8.27D-04. 45 vectors produced by pass 4 Test12= 7.55D-15 2.08D-09 XBig12= 2.63D-08 1.75D-05. 22 vectors produced by pass 5 Test12= 7.55D-15 2.08D-09 XBig12= 1.59D-11 6.45D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 2.08D-09 XBig12= 1.13D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 250 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 47.117 0.051 46.833 -0.639 0.088 37.304 51.470 0.171 51.272 -1.307 -0.049 46.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1647.900S Sat Apr 22 00:20:18 2023 -19.12472 -19.12352 -19.12322 -19.12296 -19.12241 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53413 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14401 0.14967 0.16049 0.17322 0.18710 0.20382 0.20593 0.21201 0.22815 0.23624 0.24394 0.24951 0.27615 0.28237 0.29028 0.29518 0.29892 0.30922 0.33122 0.34979 0.37107 0.48633 0.48943 0.49528 0.50912 0.51199 0.56616 0.59184 0.59495 0.62652 0.63237 0.89005 0.93772 0.94681 0.95734 0.97108 0.98633 1.02611 1.02944 1.03237 1.03755 1.07330 1.07700 1.07753 1.08360 1.11736 1.23750 1.25977 1.26922 1.28789 1.29392 1.29712 1.30120 1.32600 1.35634 1.35972 1.36703 1.39365 1.41444 1.42573 1.45408 1.54176 1.58421 1.59839 1.61282 1.61933 1.70233 1.74862 1.76191 1.77822 1.80649 2.01746 2.02394 2.02691 2.02767 2.03296 2.30691 2.30904 2.31529 2.31650 2.32643 2.46106 2.49015 2.49354 2.50111 2.50737 2.67776 2.68337 2.70001 2.73363 2.73800 3.10279 3.10882 3.11245 3.11662 3.12224 3.13682 3.14022 3.17818 3.18468 3.20343 3.29683 3.30656 3.31245 3.31412 3.32160 3.65146 3.68832 3.70625 3.72543 3.74765 3.88261 3.88855 3.89483 3.90738 3.91149 4.95047 4.97095 4.97532 4.97763 4.98760 5.37703 5.38168 5.38808 5.39317 5.40493 5.65044 5.65645 5.65972 5.67034 5.67572 49.85579 49.85919 49.90847 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700819 0.436317 0.267166 0.430572 -0.694083 0.428870 -0.701408 0.268888 0.266218 0.431753 -0.704524 0.270412 -0.700001 0.268316 0.432323 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 O O O O O 0.002664 0.001004 -0.000768 -0.003539 0.000638 -0.00000 -8.50357046e-02 -4.79763326e-02 3.72924883e-01 4.71173193e+01 5.07799428e-02 4.68326649e+01 -6.38813591e-01 8.79076903e-02 3.73038229e+01 -1.8897 -0.0003 0.0007 0.0007 3.3602 4.0013 26.0571 47.0312 70.9692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0457 47.0304 70.9692 75.3766 184.7444 188.4630 202.5759 234.9309 246.4113 249.7200 275.0705 309.0996 313.3078 315.1730 429.4184 446.2325 473.2532 487.8285 557.6826 747.1370 835.5358 895.6108 920.0303 1027.1863 1641.3786 1651.8849 1666.8373 1685.2605 1698.8671 3299.6282 3390.6251 3400.8326 3449.1669 3460.1025 3883.9495 3885.2161 3887.5576 3889.0857 3892.0217 3.7054 4.6754 8.0602 7.2695 1.1245 5.7492 1.0450 1.1326 3.7574 4.5336 1.2485 2.0598 2.6630 2.8447 1.0492 1.0713 1.0695 1.0524 1.0845 1.0560 1.0677 1.0488 1.0406 1.0419 1.0818 1.0782 1.0733 1.0704 1.0667 1.0662 1.0646 1.0644 1.0624 1.0620 1.0666 1.0667 1.0670 1.0672 1.0670 0.0015 0.0061 0.0239 0.0243 0.0226 0.1203 0.0253 0.0368 0.1344 0.1666 0.0557 0.1160 0.1540 0.1665 0.1140 0.1257 0.1411 0.1476 0.1987 0.3473 0.4392 0.4957 0.5189 0.6477 1.7172 1.7335 1.7570 1.7912 1.8138 6.8394 7.2107 7.2529 7.4465 7.4915 9.4802 9.4869 9.5007 9.5100 9.5227 3.9478 0.0252 0.5013 1.3109 3.7976 0.4053 107.3206 124.1200 10.4194 109.2863 305.8864 37.7360 15.8189 12.1317 52.4482 12.9637 16.9952 26.0666 72.8222 41.7251 255.4774 209.8998 225.3482 16.8274 90.9369 20.7706 85.2084 58.5887 6.0799 27.3524 2367.2502 2189.5026 80.6312 80.6596 68.1204 77.5354 57.2326 54.5309 70.6424 -0.00 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17.680781 40.711502 0.394510e-52 -52.403942 -120.664535 1 0.795094e+01 0.900419 2.073291 2 0.439674e+01 0.643131 1.480863 3 0.290570e+01 0.463251 1.066676 4 0.273409e+01 0.436813 1.005800 5 0.108538e+01 0.035582 0.081930 6 0.106255e+01 0.026350 0.060673 7 0.983323e+00 -0.007304 -0.016817 8 0.836541e+00 -0.077513 -0.178479 9 0.793394e+00 -0.100511 -0.231435 10 0.781665e+00 -0.106979 -0.246329 11 0.700759e+00 -0.154432 -0.355592 12 0.612072e+00 -0.213197 -0.490905 13 0.602373e+00 -0.220134 -0.506878 14 0.598152e+00 -0.223188 -0.513910 15 0.405939e+00 -0.391540 -0.901553 16 0.385472e+00 -0.414007 -0.953286 17 0.355436e+00 -0.449239 -1.034411 18 0.340529e+00 -0.467846 -1.077256 19 0.279321e+00 -0.553896 -1.275392 0.346220e+05 4.539352 10.452244 1 0.846665e+01 0.927712 2.136135 2 0.492508e+01 0.692413 1.594340 3 0.344841e+01 0.537619 1.237913 4 0.327944e+01 0.515799 1.187672 5 0.169501e+01 0.229172 0.527689 6 0.167431e+01 0.223837 0.515404 7 0.160314e+01 0.204972 0.471966 8 0.147458e+01 0.168668 0.388372 9 0.143780e+01 0.157699 0.363116 10 0.142790e+01 0.154698 0.356205 11 0.136085e+01 0.133810 0.308109 12 0.129034e+01 0.110703 0.254903 13 0.128285e+01 0.108176 0.249084 14 0.127961e+01 0.107076 0.246553 15 0.114404e+01 0.058441 0.134565 16 0.113134e+01 0.053593 0.123402 17 0.111346e+01 0.046675 0.107473 18 0.110495e+01 0.043341 0.099797 19 0.107273e+01 0.030491 0.070207 0.100000e+01 0.000000 0.000000 0.335892e+08 7.526200 17.329716 0.412315e+06 5.615229 12.929543 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2161 -0.1219 0.9479 0.9798 -29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423 0.1659 0.0820 -0.2479 0.7008 -4.7621 -0.1423 -5.9097 -4.6775 0.3118 -5.1146 -2.1073 26.2794 4.4431 2.7433 -14.3289 4.2511 -528.0816 -532.5575 -39.7702 5.7094 -7.4979 9.5484 -14.0854 -2.7890 -0.2600 -162.3006 -83.0684 -81.0882 12.4805 -43.4436 -2.3289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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 -382.3668469 1.692E-9 1.868E-6 0.1237985 0.1363321 -382.2305149 -382.2295707 -382.2814877 -2.377291,0.573847,1.8034441,0.8575077,1.6621215,-2.1748359 C01 [X(H10O5)] 0.2289062 -0.2519184 0.1809553 -0.7329066 -0.1989103 0.1101675 -0.1970389 -0.7911873 -0.1417129 0.106001 -0.0893653 -0.7501009 0.4207633 0.2429755 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0.2830364 -0.6218393 -0.2044061 0.0851512 -0.1611943 -0.7315816 -0.0147422 0.0865882 0.0040607 -0.9517473 0.2757398 0.1004348 0.0271389 0.0568971 0.2437013 0.002964 0.0374667 -0.0309528 0.2818175 0.4099042 0.1997879 -0.2006486 0.2025081 0.4385698 -0.2749957 -0.2149276 -0.2612836 0.6575765 40.8309504|4.1887013|44.0078677|-2.13143|1.2972477|46.4149889 0.000001659 0.000003158 0.000003492 0.000000517 -0.000000793 -0.000004242 0.000000147 0.000000224 -0.000001018 0.000001487 0.000002182 0.000002000 -0.000001712 0.000001887 -0.000000058 -0.000002099 -0.000002927 -0.000001367 -0.000002376 0.000001814 0.000003810 -0.000001276 -0.000001807 -0.000000964 0.000001029 -0.000000633 0.000000270 0.000002312 0.000001056 -0.000002201 0.000000470 -0.000001749 0.000003005 -0.000001015 0.000000705 -0.000000993 -0.000002371 0.000000332 -0.000000893 0.000002228 -0.000000302 -0.000000372 0.000001000 -0.000003147 -0.000000468 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-solo/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8960067787 15 15 15 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) -0.0094951157 0.000000 0.985429 0.000000 0.960976 1.558642 0.000000 3.197461 2.305687 3.762052 0.000000 4.385195 3.688483 5.027963 1.721209 0.000000 4.230427 3.723538 4.893610 2.280000 0.986621 0.000000 4.369196 4.241393 5.009973 3.649444 2.703875 1.719896 0.000000 4.913042 4.841772 5.426736 4.304778 3.317567 2.359305 0.961141 0.000000 5.034269 4.339664 5.759212 2.337541 0.961393 1.554540 3.110979 3.795956 0.000000 3.658400 3.716281 4.306296 3.683872 3.178658 2.277793 0.986755 1.558319 3.653497 0.000000 2.718780 1.737740 3.172266 0.986646 2.706388 3.187438 4.368251 5.009362 3.286702 4.219586 0.000000 3.383517 2.420404 3.619223 1.557940 3.134978 3.741537 5.034903 5.578937 3.738476 4.970306 0.960790 0.000000 2.705369 3.198817 3.298261 4.197910 4.347184 3.641815 2.703181 3.129270 4.869887 1.718695 4.361722 5.174946 0.000000 3.124266 3.695795 3.778900 4.782793 4.938102 4.256189 3.292960 3.793915 5.326269 2.342250 4.910012 5.785823 0.961310 0.000000 1.720593 2.291089 2.346800 3.677274 4.206826 3.684630 3.181915 3.678174 4.800927 2.279839 3.650921 4.445876 0.986430 1.556398 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9563,1.221,.0531;-1.954,.2358,.0325;-2.5189,1.4757,.7894;-.7994,-1.7571,-.0737;.8836,-2.1168,-.1038;1.4336,-1.3099,.037;2.2837,.1763,.2002;2.7893,.3665,.9951;1.2458,-2.5494,-.8822;1.6923,.9531,.0566;-1.748,-1.4883,-.0375;-2.1844,-2.1194,.5407;.5494,2.2171,-.167;.5757,2.7337,-.9773;-.379,1.896,-.0778; 2.0598358 2.0506818 1.0489315 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846947244 -382.366846947 1 3.811495509719e+02 -1.312578951516e+03 3.451760419342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. PT35.900S Sat Apr 22 00:20:28 2023 -19.12472 -19.12352 -19.12322 -19.12296 -19.12241 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53413 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14401 0.14967 0.16049 0.17322 0.18710 0.20382 0.20593 0.21201 0.22815 0.23624 0.24394 0.24951 0.27615 0.28237 0.29028 0.29518 0.29892 0.30922 0.33122 0.34979 0.37107 0.48633 0.48943 0.49528 0.50912 0.51199 0.56616 0.59184 0.59495 0.62652 0.63237 0.89005 0.93772 0.94681 0.95734 0.97108 0.98633 1.02611 1.02944 1.03237 1.03755 1.07330 1.07700 1.07753 1.08360 1.11736 1.23750 1.25977 1.26922 1.28789 1.29392 1.29712 1.30120 1.32600 1.35634 1.35972 1.36703 1.39365 1.41444 1.42573 1.45408 1.54176 1.58421 1.59839 1.61282 1.61933 1.70233 1.74862 1.76191 1.77822 1.80649 2.01746 2.02394 2.02691 2.02767 2.03296 2.30691 2.30904 2.31529 2.31650 2.32643 2.46106 2.49015 2.49354 2.50111 2.50737 2.67776 2.68337 2.70001 2.73363 2.73800 3.10279 3.10882 3.11245 3.11662 3.12224 3.13682 3.14022 3.17818 3.18468 3.20343 3.29683 3.30656 3.31245 3.31412 3.32160 3.65146 3.68832 3.70625 3.72543 3.74765 3.88261 3.88855 3.89483 3.90738 3.91149 4.95047 4.97095 4.97532 4.97763 4.98760 5.37703 5.38168 5.38808 5.39317 5.40493 5.65044 5.65645 5.65972 5.67034 5.67572 49.85579 49.85919 49.90847 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700819 0.436317 0.267166 0.430572 -0.694083 0.428869 -0.701408 0.268888 0.266218 0.431753 -0.704523 0.270412 -0.700001 0.268316 0.432323 -0.00000 -0.2161 -0.1219 0.9479 0.9798 -29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423 0.1659 0.0820 -0.2479 0.7008 -4.7621 -0.1423 -5.9097 -4.6775 0.3118 -5.1146 -2.1073 26.2794 4.4431 2.7433 -14.3289 4.2511 -528.0816 -532.5575 -39.7702 5.7093 -7.4979 9.5484 -14.0854 -2.7890 -0.2600 -162.3006 -83.0684 -81.0882 12.4805 -43.4436 -2.3289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Wavefunction 5H2O-solo/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668469 RMSD=1.402e-09 Dipole=0.2289062,-0.2519182,0.1809554 Quadrupole=-2.3772902,0.5738463,1.8034439,0.857508,1.6621208,-2.1748359 PG=C01 [X(H10O5)] 0 -0.2739542378 0.7843589293 2.155671331 0 -0.7332346733 -0.0239812224 1.8289948398 0 0.1597476473 0.5369321573 2.9767426416 0 -1.1999377809 -1.5049017081 0.1245139718 0 -0.635745385 -1.613552654 -1.4979659178 0 0.0820838911 -0.9619169605 -1.6810292263 0 1.2572643275 0.273831793 -1.9044528661 0 2.1831004378 0.051298229 -2.0352097805 0 -1.2715243188 -1.5119119543 -2.211920079 0 1.2331233828 0.9372290251 -1.1743795036 0 -1.4731837639 -1.3991348169 1.066650399 0 -1.5050702716 -2.28452363 1.4383858872 0 1.1212019111 1.9925180063 0.1775634581 0 0.739278701 2.866616934 0.0583875153 0 0.6318225187 1.5806446668 0.9285042488 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 5H2O-solo/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 175 A 170 A 170 260 175 25 25 203.8960067787 15 15 15 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) -0.0094951157 0.000000 0.985429 0.000000 0.960976 1.558642 0.000000 3.197461 2.305687 3.762052 0.000000 4.385195 3.688483 5.027963 1.721209 0.000000 4.230427 3.723538 4.893610 2.280000 0.986621 0.000000 4.369196 4.241393 5.009973 3.649444 2.703875 1.719896 0.000000 4.913042 4.841772 5.426736 4.304778 3.317567 2.359305 0.961141 0.000000 5.034269 4.339664 5.759212 2.337541 0.961393 1.554540 3.110979 3.795956 0.000000 3.658400 3.716281 4.306296 3.683872 3.178658 2.277793 0.986755 1.558319 3.653497 0.000000 2.718780 1.737740 3.172266 0.986646 2.706388 3.187438 4.368251 5.009362 3.286702 4.219586 0.000000 3.383517 2.420404 3.619223 1.557940 3.134978 3.741537 5.034903 5.578937 3.738476 4.970306 0.960790 0.000000 2.705369 3.198817 3.298261 4.197910 4.347184 3.641815 2.703181 3.129270 4.869887 1.718695 4.361722 5.174946 0.000000 3.124266 3.695795 3.778900 4.782793 4.938102 4.256189 3.292960 3.793915 5.326269 2.342250 4.910012 5.785823 0.961310 0.000000 1.720593 2.291089 2.346800 3.677274 4.206826 3.684630 3.181915 3.678174 4.800927 2.279839 3.650921 4.445876 0.986430 1.556398 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9563,1.221,.0531;-1.954,.2358,.0325;-2.5189,1.4757,.7894;-.7994,-1.7571,-.0737;.8836,-2.1168,-.1038;1.4336,-1.3099,.037;2.2837,.1763,.2002;2.7893,.3665,.9951;1.2458,-2.5494,-.8822;1.6923,.9531,.0566;-1.748,-1.4883,-.0375;-2.1844,-2.1194,.5407;.5494,2.2171,-.167;.5757,2.7337,-.9773;-.379,1.896,-.0778; 2.0598358 2.0506818 1.0489315 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= 170 RedAO= T EigKep= 9.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 175 175 175 175 175 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.366846947244 -382.366846947 1 3.811495509719e+02 -1.312578951516e+03 3.451760419342e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1545802284 LenY= 1545771218 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. 1 Singlet-A 7.7125 160.76 0.0282 0.000 25 26 0.66336 25 27 -0.19121 -382.083418078 2 Singlet-A 7.8940 157.06 0.0339 0.000 23 26 0.18429 23 28 0.11268 24 26 0.61897 24 27 0.11652 24 28 0.12412 3 Singlet-A 7.9076 156.79 0.0679 0.000 22 28 -0.11306 23 26 0.62988 23 27 0.11610 24 26 -0.18700 4 Singlet-A 7.9190 156.57 0.0436 0.000 22 26 0.64661 22 27 0.14389 23 28 -0.12476 5 Singlet-A 8.0123 154.74 0.1103 0.000 21 26 0.63112 21 27 -0.17006 25 28 0.17597 25 30 0.10754 6 Singlet-A 8.6424 143.46 0.0019 0.000 21 30 -0.13610 25 26 0.22723 25 27 0.61256 25 28 -0.13880 7 Singlet-A 8.6867 142.73 0.0040 0.000 20 26 0.25813 21 26 -0.19611 21 27 -0.18011 22 27 -0.10239 23 27 0.11388 23 28 0.12516 24 28 0.10046 25 27 0.10842 25 28 0.46783 25 30 0.17280 8 Singlet-A 8.7559 141.60 0.0050 0.000 22 26 -0.13746 22 27 0.27237 22 29 -0.15114 23 27 -0.19366 23 29 0.11462 24 26 -0.20523 24 27 0.46070 24 29 -0.12513 25 28 0.12767 9 Singlet-A 8.7643 141.47 0.0050 0.000 21 26 0.16901 22 26 0.11326 22 27 -0.16088 23 27 0.22154 23 28 0.27549 24 26 -0.12631 24 27 0.19064 24 28 0.32644 24 29 0.12083 24 30 -0.14470 25 28 -0.22744 25 30 -0.11646 10 Singlet-A 8.7937 140.99 0.0042 0.000 22 26 0.12578 22 28 0.34347 22 29 -0.15724 23 26 0.21380 23 27 -0.19464 23 28 0.34889 23 29 -0.18731 24 28 -0.24276 25 28 -0.10027 11 Singlet-A 8.9148 139.08 0.0045 0.000 20 26 0.28203 21 28 0.10177 22 27 0.19661 22 28 0.16901 23 27 0.42693 23 28 -0.17671 24 27 0.20365 24 28 -0.21809 25 28 -0.10782 12 Singlet-A 8.9335 138.79 0.0230 0.000 20 26 0.18088 21 27 -0.28168 22 27 0.38763 23 27 -0.10043 24 27 -0.27807 24 28 0.24490 25 28 -0.21714 13 Singlet-A 8.9541 138.47 0.0051 0.000 20 26 -0.13589 21 27 0.34283 22 27 0.33744 23 27 0.23302 23 28 0.27191 24 27 -0.21807 25 28 0.19668 14 Singlet-A 8.9751 138.14 0.0038 0.000 20 26 0.13859 21 27 0.29981 22 28 0.36676 23 27 -0.16870 23 28 -0.23499 24 28 0.34270 15 Singlet-A 9.0267 137.35 0.0132 0.000 20 26 0.38973 21 27 0.19436 21 28 0.30588 22 28 -0.34392 23 27 -0.17986 24 28 -0.10761 16 Singlet-A 9.0737 136.64 0.0079 0.000 20 26 -0.30334 21 27 -0.11558 21 28 0.56274 21 30 0.11111 25 27 0.12691 17 Singlet-A 9.4632 131.02 0.0155 0.000 20 27 -0.12771 21 27 0.24529 24 29 -0.13904 25 28 -0.15557 25 29 0.16602 25 30 0.53964 18 Singlet-A 9.4967 130.56 0.0017 0.000 22 27 0.17844 22 29 0.23246 22 30 -0.11880 23 27 -0.10749 23 29 -0.30030 24 27 0.14075 24 29 0.40523 24 30 -0.17996 25 29 0.10345 25 30 0.17134 19 Singlet-A 9.5214 130.22 0.0153 0.000 19 26 0.13406 20 28 0.12785 22 28 0.19750 22 29 0.34727 22 30 0.10492 23 28 0.12215 23 29 0.41905 24 28 -0.14837 24 30 -0.21352 20 Singlet-A 9.5462 129.88 0.0018 0.000 22 29 0.39125 22 30 -0.17567 23 28 0.20175 23 30 0.31291 24 27 0.13440 24 28 0.10189 24 29 -0.15342 24 30 0.28270 25 29 -0.13082 PT1695.900S Sat Apr 22 00:27:34 2023 -19.12472 -19.12352 -19.12322 -19.12296 -19.12241 -1.02562 -1.01662 -1.01580 -1.00093 -0.99996 -0.54497 -0.54001 -0.53802 -0.53413 -0.53262 -0.43302 -0.43027 -0.38867 -0.38670 -0.35901 -0.32626 -0.32201 -0.32098 -0.32025 -0.31512 0.00577 0.03653 0.03850 0.06570 0.06739 0.11453 0.12284 0.12706 0.12924 0.14401 0.14967 0.16049 0.17322 0.18710 0.20382 0.20593 0.21201 0.22815 0.23624 0.24394 0.24951 0.27615 0.28237 0.29028 0.29518 0.29892 0.30922 0.33122 0.34979 0.37107 0.48633 0.48943 0.49528 0.50912 0.51199 0.56616 0.59184 0.59495 0.62652 0.63237 0.89005 0.93772 0.94681 0.95734 0.97108 0.98633 1.02611 1.02944 1.03237 1.03755 1.07330 1.07700 1.07753 1.08360 1.11736 1.23750 1.25977 1.26922 1.28789 1.29392 1.29712 1.30120 1.32600 1.35634 1.35972 1.36703 1.39365 1.41444 1.42573 1.45408 1.54176 1.58421 1.59839 1.61282 1.61933 1.70233 1.74862 1.76191 1.77822 1.80649 2.01746 2.02394 2.02691 2.02767 2.03296 2.30691 2.30904 2.31529 2.31650 2.32643 2.46106 2.49015 2.49354 2.50111 2.50737 2.67776 2.68337 2.70001 2.73363 2.73800 3.10279 3.10882 3.11245 3.11662 3.12224 3.13682 3.14022 3.17818 3.18468 3.20343 3.29683 3.30656 3.31245 3.31412 3.32160 3.65146 3.68832 3.70625 3.72543 3.74765 3.88261 3.88855 3.89483 3.90738 3.91149 4.95047 4.97095 4.97532 4.97763 4.98760 5.37703 5.38168 5.38808 5.39317 5.40493 5.65044 5.65645 5.65972 5.67034 5.67572 49.85579 49.85919 49.90847 49.91063 49.92344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.700819 0.436317 0.267166 0.430572 -0.694083 0.428869 -0.701408 0.268888 0.266218 0.431753 -0.704523 0.270412 -0.700001 0.268316 0.432323 -0.00000 -0.2161 -0.1219 0.9479 0.9798 -29.6246 -29.7084 -30.0384 0.7008 -4.7621 -0.1423 0.1659 0.0820 -0.2479 0.7008 -4.7621 -0.1423 -5.9097 -4.6775 0.3118 -5.1146 -2.1073 26.2794 4.4431 2.7433 -14.3289 4.2511 -528.0816 -532.5575 -39.7702 5.7093 -7.4979 9.5484 -14.0854 -2.7890 -0.2600 -162.3006 -83.0684 -81.0882 12.4805 -43.4436 -2.3289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Electronic spectrum 5H2O-solo/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.3668469 RMSD=1.402e-09 PG=C01 [X(H10O5)] 0 -0.2739542378 0.7843589293 2.155671331 0 -0.7332346733 -0.0239812224 1.8289948398 0 0.1597476473 0.5369321573 2.9767426416 0 -1.1999377809 -1.5049017081 0.1245139718 0 -0.635745385 -1.613552654 -1.4979659178 0 0.0820838911 -0.9619169605 -1.6810292263 0 1.2572643275 0.273831793 -1.9044528661 0 2.1831004378 0.051298229 -2.0352097805 0 -1.2715243188 -1.5119119543 -2.211920079 0 1.2331233828 0.9372290251 -1.1743795036 0 -1.4731837639 -1.3991348169 1.066650399 0 -1.5050702716 -2.28452363 1.4383858872 0 1.1212019111 1.9925180063 0.1775634581 0 0.739278701 2.866616934 0.0583875153 0 0.6318225187 1.5806446668 0.9285042488 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 C1[X(H10O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-.274,.7844,2.1557;-.7332,-.024,1.829;.1597,.5369,2.9767;-1.1999,-1.5049,.1245;-.6357,-1.6136,-1.498;.0821,-.9619,-1.681;1.2573,.2738,-1.9045;2.1831,.0513,-2.0352;-1.2715,-1.5119,-2.2119;1.2331,.9372,-1.1744;-1.4732,-1.3991,1.0667;-1.5051,-2.2845,1.4384;1.1212,1.9925,.1776;.7393,2.8666,.0584;.6318,1.5806,.9285; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-solo/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 15.9949146 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 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 5.6000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 285 A 285 400 315 25 25 203.8960067787 15 15 15 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) -0.0094951157 0.000000 0.985429 0.000000 0.960976 1.558642 0.000000 3.197461 2.305687 3.762052 0.000000 4.385195 3.688483 5.027963 1.721209 0.000000 4.230427 3.723538 4.893610 2.280000 0.986621 0.000000 4.369196 4.241393 5.009973 3.649444 2.703875 1.719896 0.000000 4.913042 4.841772 5.426736 4.304778 3.317567 2.359305 0.961141 0.000000 5.034269 4.339664 5.759212 2.337541 0.961393 1.554540 3.110979 3.795956 0.000000 3.658400 3.716281 4.306296 3.683872 3.178658 2.277793 0.986755 1.558319 3.653497 0.000000 2.718780 1.737740 3.172266 0.986646 2.706388 3.187438 4.368251 5.009362 3.286702 4.219586 0.000000 3.383517 2.420404 3.619223 1.557940 3.134978 3.741537 5.034903 5.578937 3.738476 4.970306 0.960790 0.000000 2.705369 3.198817 3.298261 4.197910 4.347184 3.641815 2.703181 3.129270 4.869887 1.718695 4.361722 5.174946 0.000000 3.124266 3.695795 3.778900 4.782793 4.938102 4.256189 3.292960 3.793915 5.326269 2.342250 4.910012 5.785823 0.961310 0.000000 1.720593 2.291089 2.346800 3.677274 4.206826 3.684630 3.181915 3.678174 4.800927 2.279839 3.650921 4.445876 0.986430 1.556398 0.000000 H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79.997 AuxInfo=1/0/N:1;5;7;11;13;2;3;4;6;8;9;10;12;14;15/rA:15nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;/rC:-1.9563,1.221,.0531;-1.954,.2358,.0325;-2.5189,1.4757,.7894;-.7994,-1.7571,-.0737;.8836,-2.1168,-.1038;1.4336,-1.3099,.037;2.2837,.1763,.2002;2.7893,.3665,.9951;1.2458,-2.5494,-.8822;1.6923,.9531,.0566;-1.748,-1.4883,-.0375;-2.1844,-2.1194,.5407;.5494,2.2171,-.167;.5757,2.7337,-.9773;-.379,1.896,-.0778; 2.0598358 2.0506818 1.0489315 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= 285 RedAO= T EigKep= 6.06D-04 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 315 315 315 315 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -382.370956837380 -382.382453011970 -0.011496174590 -382.382520655925 -0.000067643955 -382.382554806216 -0.000034150291 -382.382564920268 -0.000010114052 -382.382564979237 -0.000000058969 -382.382564981263 -0.000000002026 -382.382564982159 -0.000000000896 -382.382564982216 -0.000000000057 -382.382564982 9 3.811080676714e+02 -1.312611787440e+03 3.452346431235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 820798254 LenY= 820698588 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. PT373.600S Sat Apr 22 00:29:24 2023 -19.12412 -19.12295 -19.12258 -19.12235 -19.12171 -1.02391 -1.01488 -1.01402 -0.99908 -0.99809 -0.54309 -0.53813 -0.53614 -0.53239 -0.53080 -0.43274 -0.42994 -0.38861 -0.38664 -0.35938 -0.32616 -0.32185 -0.32106 -0.32034 -0.31524 0.00474 0.03537 0.03736 0.06432 0.06644 0.11422 0.12349 0.12677 0.12870 0.14261 0.14848 0.15939 0.17190 0.18592 0.20075 0.20377 0.20693 0.22549 0.23480 0.24217 0.24761 0.26882 0.27468 0.28804 0.29221 0.29557 0.30372 0.32411 0.34391 0.36317 0.46506 0.47210 0.47613 0.48979 0.49315 0.52530 0.55833 0.56114 0.57560 0.58711 0.58819 0.60644 0.61482 0.63699 0.66216 0.69582 0.69989 0.71489 0.76718 0.77966 0.79010 0.80242 0.81240 0.82022 0.83657 0.84841 0.85241 0.86792 0.86926 0.89064 0.91282 0.93201 0.94131 0.94480 0.95485 1.00170 1.01377 1.02855 1.03439 1.05369 1.07928 1.08689 1.10029 1.11666 1.12238 1.13241 1.13416 1.14606 1.14961 1.15914 1.18194 1.19142 1.19484 1.20485 1.25056 1.26643 1.28135 1.29565 1.30733 1.33221 1.36164 1.38446 1.44091 1.47865 1.48672 1.49632 1.52022 1.55883 1.56647 1.57938 1.59023 1.60517 1.65038 1.67735 1.70531 1.75741 1.80635 1.86804 1.88379 1.89390 2.16717 2.17548 2.18653 2.20777 2.21334 2.67862 2.69730 2.70332 2.72672 2.75080 2.76637 2.77234 2.83155 2.83888 2.87686 3.02825 3.11174 3.13200 3.14132 3.15213 3.16318 3.16456 3.20558 3.28503 3.29026 3.31383 3.32704 3.33027 3.33725 3.35459 3.38871 3.40925 3.41778 3.42295 3.43054 3.51518 3.51629 3.53375 3.53936 3.54928 3.75834 3.77080 3.79320 3.79850 3.82592 3.98116 3.99229 3.99657 4.01408 4.01764 4.12249 4.14733 4.18796 4.21210 4.25666 4.27614 4.28231 4.30553 4.31869 4.35135 4.63172 4.63967 4.64726 4.64957 4.65440 4.81238 4.82330 4.84410 4.84518 4.87811 5.08253 5.08841 5.10280 5.11073 5.11252 5.12205 5.14718 5.17534 5.19153 5.20072 5.25207 5.25689 5.26519 5.26851 5.27803 5.37968 5.38831 5.39054 5.41787 5.42865 5.46576 5.48155 5.48616 5.50190 5.50802 5.54551 5.57851 5.58260 5.58699 5.59172 5.59642 5.61948 5.62900 5.70351 5.70698 5.78190 5.78414 5.79863 5.85684 5.86828 6.92336 6.93112 6.97558 6.99132 7.00287 7.00369 7.00872 7.04747 7.06272 7.09052 14.36672 14.37192 14.37513 14.37962 14.38082 14.39230 14.40577 14.40957 14.41967 14.42406 14.43655 14.43860 14.44686 14.45357 14.46910 14.65409 14.65644 14.65775 14.66414 14.66992 15.06357 15.06554 15.06733 15.06927 15.07802 49.98992 49.99944 50.01269 50.01715 50.01859 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O H H H O H O H H H O H O H H -0.695640 0.466680 0.226198 0.474411 -0.709839 0.478820 -0.710574 0.229816 0.231043 0.480805 -0.697312 0.225463 -0.712366 0.231069 0.481426 -0.00000 -0.2013 -0.1054 0.8693 0.8985 -29.3866 -29.4710 -29.9417 0.6538 -4.4797 -0.1441 0.2132 0.1288 -0.3419 0.6538 -4.4797 -0.1441 -5.6482 -4.4843 0.2552 -4.8971 -2.0058 25.1248 4.3092 2.6927 -13.7093 4.1532 -526.2158 -530.3190 -39.3516 5.4362 -6.8034 9.2887 -13.9761 -2.5674 -0.2181 -162.0740 -82.6136 -80.7098 12.2556 -42.1390 -2.3446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(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-BOHRIO LAMSABHI 22-Apr-2023 0 Single Point 5H2O-solo/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-382.382565 RMSD=3.467e-09 Dipole=0.2105287,-0.229071,0.1678532 Quadrupole=-2.2753865,0.5490453,1.7263412,0.8523431,1.5301014,-2.0230257 PG=C01 [X(H10O5)] 0 -0.2739542378 0.7843589293 2.155671331 0 -0.7332346733 -0.0239812224 1.8289948398 0 0.1597476473 0.5369321573 2.9767426416 0 -1.1999377809 -1.5049017081 0.1245139718 0 -0.635745385 -1.613552654 -1.4979659178 0 0.0820838911 -0.9619169605 -1.6810292263 0 1.2572643275 0.273831793 -1.9044528661 0 2.1831004378 0.051298229 -2.0352097805 0 -1.2715243188 -1.5119119543 -2.211920079 0 1.2331233828 0.9372290251 -1.1743795036 0 -1.4731837639 -1.3991348169 1.066650399 0 -1.5050702716 -2.28452363 1.4383858872 0 1.1212019111 1.9925180063 0.1775634581 0 0.739278701 2.866616934 0.0583875153 0 0.6318225187 1.5806446668 0.9285042488