Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF89 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071466/Gau-28283.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071466/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF8 #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 7H2O-solo/ CONF89 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 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 (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 1 1 1 4 5 5 5 7 7 7 8 9 10 11 11 12 13 13 16 16 19 19 2 3 4 11 6 9 18 8 10 20 16 13 13 12 15 19 14 15 17 18 20 21 0.9636 0.963 1.8722 0.9757 0.9623 0.9813 1.7738 0.9803 0.9733 1.7422 1.8027 1.7491 1.885 0.9805 1.7055 1.818 0.9623 0.9896 0.9622 0.9824 0.9854 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 8 8 10 7 4 4 12 9 9 9 10 10 14 8 8 17 12 12 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 4 4 11 9 18 18 10 20 20 13 12 15 15 10 14 15 14 15 15 17 18 18 20 21 21 103.8331 95.2939 102.4837 164.3072 104.7543 103.1512 99.3935 103.1144 109.6986 97.3914 162.5013 102.2902 97.9777 98.2583 93.94 121.4367 109.8744 125.9261 96.003 106.5431 103.1605 96.0032 104.5466 94.3923 100.0857 104.352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 11 11 5 7 7 5 11 11 5 7 8 9 12 15 18 20 8 9 12 15 18 20 16 13 19 13 16 19 16 13 19 13 16 19 1 1 1 3 1 1 1 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.3616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.806 168.2396 174.281 178.6809 178.486 190.5639 186.586 187.1934 172.2613 174.1466 173.2524 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 2 2 3 1 1 6 6 6 18 18 18 6 6 9 9 10 10 20 20 8 20 8 8 10 10 7 7 7 4 4 4 12 12 12 4 4 15 15 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 11 11 11 11 3 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 10 19 19 19 19 13 13 13 13 13 13 13 13 13 19 19 19 19 4 11 11 12 15 10 14 15 10 14 15 8 17 8 17 17 18 17 18 13 13 12 21 12 21 9 14 15 9 10 14 9 10 14 20 21 20 21 98.7334 -8.6022 96.8508 32.0666 -68.2434 89.5969 -46.834 -173.637 -15.4944 -151.9253 81.2718 -98.387 5.9351 8.7715 113.0936 -107.0662 -1.4499 151.9972 -102.3865 -48.3768 63.9086 82.7398 -17.98 -23.2567 -123.9765 60.7086 -165.2238 -49.7717 -11.0345 83.3537 -146.9336 -114.1092 -19.721 109.9917 -76.8586 27.7532 21.5565 126.1682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 390.3951939823 21 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= 238 RedAO= T EigKep= 2.67D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 52 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00193 0.00202 0.00339 0.00383 0.00532 0.00703 0.00916 0.01231 0.01372 0.01784 0.01856 0.02167 0.02490 0.02767 0.03144 0.03574 0.03830 0.04196 0.04448 0.04611 0.05183 0.05377 0.05835 0.06006 0.06102 0.06236 0.06453 0.06586 0.06827 0.07002 0.07195 0.07596 0.08303 0.09075 0.09293 0.10010 0.11678 0.11783 0.14812 0.18060 0.20976 0.44816 0.45255 0.47848 0.49890 0.50217 0.50958 0.52334 0.52764 0.54498 0.54666 0.54981 0.55083 0.55697 0.56947 1.30741 -1.15907764e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82380 1.85442 3.46328 1.85305 1.82404 1.85957 3.40183 1.85195 1.84686 3.36456 3.47975 3.36959 3.51195 1.85436 3.33316 3.44829 1.82311 1.86811 1.82363 1.85508 1.86319 1.82357 1.83357 1.91441 1.69829 2.99323 1.85628 2.07375 1.82242 1.81298 1.84493 1.70206 2.90131 1.82876 1.71111 1.70481 1.58589 2.15342 1.76726 2.25653 1.75275 1.86441 1.92255 1.64308 1.83314 1.70388 1.91999 1.83595 2.99940 2.94616 3.14198 2.97395 3.03676 3.07436 3.22282 3.35207 3.31157 2.95763 2.92678 3.01441 1.96731 -2.15434 -0.25358 1.73936 -0.00919 2.30572 -0.16315 -2.22795 0.05367 -2.41520 1.80318 -2.29346 -0.36107 -0.23378 1.69861 -1.69666 0.16405 2.84034 -1.58213 -1.08624 0.80383 1.54917 -0.41208 -0.30166 -2.26292 1.02968 -2.87406 -0.74378 0.11932 1.71167 -2.16730 -1.71866 -0.12632 2.27789 -1.43517 0.45768 0.29293 2.18578 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00107 -0.00003 -0.00000 -0.00009 0.00122 0.00006 0.00005 -0.00019 -0.00094 0.00115 -0.00054 0.00002 -0.00036 -0.00029 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00006 -0.00032 -0.00044 -0.00018 0.00002 -0.00086 -0.00093 -0.00015 -0.00011 0.00013 -0.00005 0.00009 0.00040 0.00056 0.00055 -0.00047 0.00006 -0.00022 0.00025 -0.00000 -0.00118 0.00071 0.00021 0.00012 -0.00012 0.00001 -0.00053 -0.00030 0.00053 -0.00016 -0.00117 -0.00009 -0.00007 0.00052 0.00074 -0.00025 0.00009 0.00042 -0.00051 0.00446 0.00413 -0.00376 -0.00448 -0.00078 -0.00070 -0.00047 0.00082 0.00090 0.00113 0.00023 -0.00069 -0.00073 -0.00165 -0.00046 -0.00012 -0.00043 -0.00009 -0.00138 -0.00148 0.00061 0.00071 0.00073 0.00082 0.00079 0.00052 0.00062 0.00068 0.00124 0.00121 0.00049 0.00105 0.00102 -0.00148 -0.00147 -0.00098 -0.00097 -0.00004 0.00001 -0.00105 0.00003 0.00002 0.00011 -0.00172 -0.00005 -0.00007 0.00018 0.00097 -0.00133 0.00083 -0.00001 -0.00025 0.00035 -0.00000 0.00002 -0.00002 0.00007 0.00000 -0.00000 0.00014 0.00080 0.00071 -0.00006 -0.00005 0.00124 0.00163 0.00020 0.00006 -0.00015 0.00009 -0.00023 -0.00041 -0.00053 -0.00088 0.00054 0.00011 0.00036 -0.00025 -0.00001 0.00202 -0.00095 -0.00028 -0.00016 -0.00009 0.00002 0.00087 0.00027 -0.00074 0.00038 0.00122 0.00021 0.00026 -0.00033 -0.00081 0.00039 -0.00022 -0.00057 0.00113 -0.00329 -0.00263 0.00221 0.00293 0.00143 0.00153 0.00107 -0.00110 -0.00100 -0.00146 -0.00086 0.00082 0.00082 0.00251 0.00038 -0.00001 0.00030 -0.00008 0.00095 0.00102 -0.00055 -0.00042 -0.00071 -0.00058 0.00007 0.00016 0.00014 -0.00080 -0.00167 -0.00156 -0.00048 -0.00136 -0.00125 0.00165 0.00159 0.00113 0.00107 -0.00003 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00050 0.00000 -0.00002 -0.00001 0.00002 -0.00018 0.00029 0.00001 -0.00061 0.00005 0.00000 0.00005 -0.00000 0.00003 0.00002 -0.00000 0.00008 0.00048 0.00026 -0.00024 -0.00003 0.00038 0.00069 0.00005 -0.00004 -0.00002 0.00004 -0.00014 -0.00001 0.00004 -0.00033 0.00006 0.00017 0.00013 0.00000 -0.00002 0.00084 -0.00024 -0.00007 -0.00004 -0.00022 0.00003 0.00034 -0.00004 -0.00021 0.00022 0.00006 0.00012 0.00018 0.00019 -0.00007 0.00013 -0.00013 -0.00014 0.00062 0.00118 0.00150 -0.00155 -0.00156 0.00066 0.00083 0.00061 -0.00028 -0.00010 -0.00033 -0.00063 0.00014 0.00009 0.00086 -0.00008 -0.00013 -0.00012 -0.00018 -0.00043 -0.00047 0.00006 0.00029 0.00002 0.00024 0.00086 0.00068 0.00075 -0.00012 -0.00043 -0.00036 0.00001 -0.00030 -0.00023 0.00017 0.00012 0.00015 0.00010 1.82378 1.85441 3.46329 1.85304 1.82405 1.85960 3.40133 1.85195 1.84684 3.36455 3.47977 3.36941 3.51224 1.85437 3.33256 3.44834 1.82311 1.86816 1.82363 1.85511 1.86321 1.82357 1.83365 1.91489 1.69855 2.99298 1.85625 2.07414 1.82312 1.81303 1.84488 1.70204 2.90135 1.82862 1.71109 1.70485 1.58556 2.15349 1.76743 2.25666 1.75275 1.86439 1.92339 1.64284 1.83307 1.70385 1.91978 1.83598 2.99974 2.94612 3.14177 2.97417 3.03682 3.07448 3.22300 3.35226 3.31150 2.95777 2.92666 3.01426 1.96793 -2.15317 -0.25208 1.73782 -0.01075 2.30637 -0.16232 -2.22735 0.05339 -2.41530 1.80286 -2.29409 -0.36094 -0.23369 1.69946 -1.69674 0.16392 2.84022 -1.58231 -1.08667 0.80336 1.54924 -0.41180 -0.30164 -2.26268 1.03055 -2.87338 -0.74303 0.11920 1.71124 -2.16766 -1.71865 -0.12662 2.27766 -1.43500 0.45780 0.29308 2.18588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.001696 0.000450 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.644651e-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 1 1 1 4 5 5 5 7 7 7 8 9 10 11 11 12 13 13 16 16 19 19 2 3 4 11 6 9 18 8 10 20 16 13 13 12 15 19 14 15 17 18 20 21 0.9651 0.9813 1.8327 0.9806 0.9652 0.984 1.8002 0.98 0.9773 1.7804 1.8414 1.7831 1.8584 0.9813 1.7638 1.8248 0.9647 0.9886 0.965 0.9817 0.986 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 8 8 10 7 4 4 12 9 9 9 10 10 14 8 8 17 12 12 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 4 4 11 9 18 18 10 20 20 13 12 15 15 10 14 15 14 15 15 17 18 18 20 21 21 105.0559 109.6877 97.3048 171.4993 106.3569 118.8173 104.4171 103.8762 105.7065 97.5207 166.233 104.7803 98.0391 97.6785 90.8648 123.3821 101.2567 129.2896 100.4252 106.8226 110.1539 94.1417 105.0311 97.6254 110.0074 105.1922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 7 5 11 11 5 7 7 5 11 11 5 8 9 12 15 18 20 8 9 12 15 18 16 13 19 13 16 19 16 13 19 13 16 1 1 1 3 1 1 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.8528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8023 180.0224 170.3946 173.9935 176.1479 184.6538 192.0596 189.7392 169.4599 167.6922 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 2 2 3 1 1 6 6 6 18 18 18 6 6 9 9 10 10 20 20 8 20 8 8 10 10 7 7 7 4 4 4 12 12 12 4 4 15 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 11 11 11 3 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 10 19 19 19 19 13 13 13 13 13 13 13 13 13 19 19 19 4 11 11 12 15 10 14 15 10 14 15 8 17 8 17 17 18 17 18 13 13 12 21 12 21 9 14 15 9 10 14 9 10 14 20 21 20 112.7186 -123.4348 -14.5291 99.6582 -0.5266 132.1079 -9.3478 -127.6523 3.0751 -138.3806 103.3149 -131.4056 -20.6881 -13.3946 97.323 -97.2117 9.3995 162.7396 -90.6493 -62.237 46.0562 88.7611 -23.6107 -17.2841 -129.6559 58.9965 -164.6716 -42.6154 6.8368 98.0714 -124.1774 -98.472 -7.2374 130.5138 -82.2291 26.223 16.7837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187583113 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; 0.000000 0.963584 0.000000 0.963012 1.516449 0.000000 1.872180 2.183218 2.282959 0.000000 3.635577 3.695088 2.810875 3.923124 0.000000 4.578663 4.571414 3.754007 4.816466 0.962335 0.000000 4.145983 3.437962 4.169371 3.844541 3.863779 4.214761 0.000000 3.697491 2.952122 3.615236 3.835902 3.346616 3.727552 0.980250 0.000000 3.574056 3.602647 2.912990 3.396423 0.981284 1.539480 3.351998 3.065421 0.000000 4.048168 3.530620 3.962603 3.463615 3.344547 3.693542 0.973317 1.530097 2.658110 0.000000 2.823905 2.983640 3.183014 0.975735 4.330861 5.136655 3.789196 4.021062 3.620252 3.303778 0.000000 3.045210 2.908871 3.544053 1.523415 4.718908 5.488591 3.287438 3.638253 4.006721 2.995170 0.980525 0.000000 3.953023 3.882198 3.673036 2.952690 2.723638 3.142722 2.828445 3.078119 1.749080 1.884988 2.686773 2.954625 0.000000 4.812947 4.804565 4.527697 3.621001 3.361104 3.613775 3.541738 3.916458 2.396026 2.570552 3.176148 3.502508 0.962283 0.000000 3.400634 3.418712 3.311578 2.079114 3.186169 3.808297 3.031459 3.299627 2.283758 2.218722 1.705502 2.085802 0.989630 1.564503 0.000000 3.444464 2.842581 3.063409 4.333526 2.752703 3.122500 2.773350 1.802694 3.037029 3.046465 4.851653 4.719006 3.938113 4.831319 4.188213 0.000000 4.400906 3.796901 3.972260 5.243317 3.153263 3.242124 3.139405 2.228284 3.515850 3.468127 5.700986 5.540745 4.468704 5.284819 4.873075 0.962152 0.000000 3.270967 2.907349 2.671638 4.018126 1.773800 2.202092 2.983443 2.141298 2.162744 2.933327 4.530895 4.584451 3.354553 4.213224 3.683124 0.982363 1.538041 0.000000 3.820018 3.231123 4.409789 3.028583 5.514501 6.186229 2.723025 3.202350 4.893842 2.969079 2.780560 1.818028 3.919609 4.537898 3.366347 4.586364 5.283137 4.813812 0.000000 3.733360 3.039393 4.143079 3.128107 4.840439 5.431174 1.742198 2.268798 4.244846 2.102117 2.962647 2.133226 3.378779 4.064504 3.043666 3.797178 4.420522 4.045311 0.985405 0.000000 3.417105 2.773057 4.130778 3.038057 5.648620 6.386607 3.144755 3.364496 5.161952 3.512067 3.066832 2.201286 4.462664 5.184641 3.867047 4.455692 5.208515 4.781724 0.962954 1.539067 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2282,-.8583,2.219;.3021,.0745,1.9888;-.6608,-1.0958,1.9349;1.2839,-1.4708,.7994;-2.4756,-.9792,-.2085;-3.2066,-.7998,-.8081;.1634,1.7222,-1.0255;-.513,1.7294,-.316;-1.6895,-1.0612,-.7902;.0346,.8532,-1.4445;1.8151,-1.5354,-.0165;2.2296,-.6482,-.0665;-.202,-.9982,-1.7081;-.1076,-1.4662,-2.5436;.5566,-1.2815,-1.1392;-1.8761,1.4944,.84;-2.5525,2.0912,.5054;-2.1416,.6091,.5072;2.6168,1.1271,-.0049;1.7329,1.4087,-.3373;2.573,1.2763,.9454; 1.3255728 0.9440151 0.8917729 -19.13606 -19.12680 -19.12362 -19.12249 -19.12008 -19.11529 -19.11357 -1.02985 -1.02438 -1.01701 -1.01404 -1.00511 -1.00093 -0.99147 -0.54315 -0.53755 -0.53420 -0.52983 -0.52811 -0.52027 -0.51812 -0.43487 -0.41845 -0.41050 -0.40405 -0.40275 -0.39556 -0.37831 -0.33070 -0.32953 -0.32392 -0.32151 -0.31822 -0.31737 -0.31358 0.00243 0.04288 0.05072 0.05927 0.08242 0.09503 0.10656 0.11248 0.11672 0.13281 0.14926 0.15184 0.15270 0.15774 0.16149 0.17047 0.17900 0.18381 0.19236 0.19998 0.21342 0.21781 0.22690 0.22874 0.23669 0.25114 0.26389 0.26543 0.26878 0.27596 0.28209 0.29366 0.29528 0.30241 0.32664 0.33143 0.35377 0.40238 0.43206 0.44983 0.46063 0.49555 0.51015 0.51953 0.53476 0.54584 0.55355 0.55828 0.56948 0.58409 0.59534 0.60860 0.63318 0.64273 0.65859 0.66806 0.91158 0.92922 0.94602 0.96991 0.97860 0.98193 0.98811 1.00302 1.01242 1.02412 1.03810 1.04582 1.04901 1.06392 1.07025 1.08571 1.08874 1.09848 1.10731 1.12640 1.14048 1.20467 1.23161 1.24967 1.27169 1.28516 1.29009 1.30164 1.31087 1.31721 1.33857 1.36464 1.38819 1.39532 1.41279 1.41559 1.44416 1.47115 1.47954 1.49464 1.52336 1.54426 1.58310 1.58676 1.60118 1.62260 1.65388 1.67529 1.68585 1.69680 1.72311 1.72964 1.74904 1.79570 1.81746 1.85453 2.01334 2.03456 2.03709 2.04455 2.05813 2.11332 2.23248 2.28415 2.31565 2.32543 2.34203 2.38584 2.40912 2.47256 2.54329 2.60561 2.61126 2.61905 2.63053 2.64402 2.69874 2.71622 2.72643 2.76727 2.77483 2.78505 2.79560 2.84351 3.07451 3.08023 3.09360 3.09837 3.11630 3.12063 3.12955 3.13189 3.13693 3.14269 3.15129 3.15916 3.18984 3.21260 3.29431 3.31431 3.33140 3.33759 3.34651 3.37450 3.38649 3.67165 3.69540 3.71157 3.71688 3.72845 3.75196 3.77939 3.87869 3.90607 3.91232 3.92194 3.94584 3.94952 3.95885 4.98947 5.00931 5.01936 5.02920 5.03021 5.03954 5.06202 5.35787 5.37256 5.39677 5.42728 5.43557 5.46424 5.50800 5.60682 5.66030 5.66839 5.68762 5.69666 5.71861 5.73855 49.88473 49.88829 49.90198 49.91079 49.91901 49.93747 49.97571 1-A. -6.1153 0.1905 -1.8569 6.3938 -48.7678 -56.1709 -47.0253 -1.5014 9.5364 11.0389 1.8868 -5.5162 3.6294 -1.5014 9.5364 11.0389 -81.9227 2.6772 -40.2949 -23.9994 18.4645 -4.2776 -0.2612 -13.1214 1.8584 9.5801 -838.1225 -548.9987 -453.5171 -54.2059 92.5826 -21.7637 38.8820 8.5394 72.3473 -253.8338 -199.9359 -159.6828 26.6876 13.6722 25.9814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; 0.000000 0.965114 0.000000 0.981319 1.544818 0.000000 1.832688 2.341357 2.186109 0.000000 2.779434 3.210753 1.806997 3.359152 0.000000 3.359807 3.854486 2.408203 4.115153 0.965238 0.000000 4.977130 5.082779 4.457960 4.174600 3.759382 4.550227 0.000000 4.688366 4.698157 4.079991 4.253894 3.268189 4.048596 0.980010 0.000000 3.056526 3.625403 2.203814 3.084909 0.984042 1.560451 3.292509 3.042542 0.000000 4.572314 4.857391 4.017267 3.690127 3.254446 3.997001 0.977317 1.541093 2.594866 0.000000 2.806251 3.282385 3.043719 0.980589 3.888959 4.658909 3.935571 4.239863 3.392067 3.414142 0.000000 3.212893 3.443659 3.398478 1.554168 4.123221 4.996693 3.385275 3.739049 3.665887 3.078369 0.981286 0.000000 3.899516 4.524453 3.367577 2.983403 2.742725 3.288777 2.817302 3.132649 1.783108 1.858445 2.733383 2.977802 0.000000 4.596373 5.313401 4.097078 3.626810 3.430023 3.780953 3.554351 3.961390 2.450152 2.579780 3.270999 3.642183 0.964747 0.000000 3.379035 4.012244 3.080217 2.134580 3.028528 3.688678 3.096147 3.452356 2.201117 2.257424 1.763834 2.129921 0.988563 1.568446 0.000000 4.423649 4.264701 3.692590 4.731994 2.770280 3.387172 2.813000 1.841404 3.119276 3.106704 5.080917 4.737116 4.105085 4.965192 4.430650 0.000000 5.241429 5.125246 4.436789 5.599023 3.234958 3.637477 3.293857 2.355112 3.588102 3.592383 5.922916 5.608378 4.606982 5.375514 5.085512 0.965025 0.000000 3.740693 3.739531 2.905440 4.179269 1.800173 2.418143 2.995088 2.148382 2.256339 2.973280 4.607334 4.445185 3.521061 4.358625 3.862964 0.981665 1.544768 0.000000 4.471955 4.385482 4.519349 3.204075 4.918444 5.867586 2.759910 3.187179 4.543713 3.001459 2.799528 1.824754 3.888903 4.633505 3.369620 4.441897 5.273970 4.540150 0.000000 4.508477 4.478174 4.340002 3.390958 4.380912 5.311520 1.780448 2.252801 3.977161 2.140242 3.045837 2.186164 3.364592 4.150746 3.080749 3.691251 4.453505 3.838790 0.985958 0.000000 4.399069 4.105876 4.513445 3.442515 5.063977 6.029131 3.209719 3.385303 4.871028 3.588464 3.279816 2.337920 4.534596 5.358835 4.018740 4.314669 5.188464 4.508354 0.964990 1.549833 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5268,-2.4562,1.1002;.4055,-2.1912,2.0203;-.284,-2.1521,.6384;1.7038,-1.3162,.2794;-1.5893,-1.4209,-.3748;-2.1989,-2.0251,-.8164;-.4783,2.1701,-.4359;-1.1995,1.7881,.1066;-1.0463,-1.0077,-1.0838;-.2848,1.4729,-1.093;2.227,-.6825,-.2557;2.1673,.1666,.2326;.1913,-.089,-1.9804;.38,-.2265,-2.9165;1.0105,-.334,-1.4844;-2.4593,.8067,1.0236;-3.3469,1.0562,.7388;-2.2628,-.0268,.5438;1.868,1.808,.9715;1.0025,1.9915,.5363;1.6644,1.7153,1.9102; 1.1284898 1.0948673 0.8121465 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -2.40593768e+00 7.49390338e-02 -7.30548380e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.002304718 0.002304266 0.000337769 -0.003249153 0.000263742 -0.001625513 0.000436882 -0.003785371 0.001352442 -0.000277356 0.000174125 0.002399188 -0.000501640 0.001672042 0.003010511 -0.000104951 -0.003219618 -0.000017547 -0.001780250 0.000897590 -0.002154726 -0.000877743 -0.000353749 0.001290006 0.001003021 0.000943586 -0.002167014 0.003221395 -0.001521617 0.000014459 0.002121264 0.000751521 -0.000770336 -0.000703028 0.000834916 -0.001135635 -0.002229257 -0.000717054 0.000058290 0.001837845 -0.001182225 -0.001407225 0.001109006 0.000830830 -0.000392079 -0.000700284 0.003145512 0.000575412 -0.002720018 -0.002053285 -0.000017647 0.002158953 -0.000557431 0.000807122 0.000994497 0.001073524 -0.001403843 -0.000915500 -0.001632500 -0.000305797 -0.001128401 0.002131198 0.001552161 0.003785371 0.001620847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361109299247 -535.361110025128 -0.000000725882 -535.361110018679 0.000000006449 -535.361110037066 -0.000000018387 -535.361110037171 -0.000000000106 -535.361110037164 0.000000000008 -535.361110037 6 5.335109322934e+02 -2.038958122132e+03 5.834654559467e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT12266.600S Mon Apr 24 18:12:14 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 O H H H O H O H H H O H O H H O H H O H H -0.589918 0.310182 0.312195 0.374235 -0.731543 0.315396 -0.760962 0.395182 0.416200 0.365490 -0.772497 0.392336 -0.785070 0.346548 0.426449 -0.760422 0.321657 0.429833 -0.731671 0.419202 0.307178 -0.00000 -19.13356 -19.12990 -19.12361 -19.12356 -19.12101 -19.11375 -19.11205 -1.03016 -1.01749 -1.01400 -1.01208 -1.00574 -0.99778 -0.98989 -0.55071 -0.53814 -0.53245 -0.52964 -0.52835 -0.51994 -0.51896 -0.43511 -0.41518 -0.41099 -0.40238 -0.39624 -0.39042 -0.37562 -0.33370 -0.32731 -0.32311 -0.32229 -0.31987 -0.31589 -0.31386 0.00628 0.04773 0.05284 0.05396 0.08265 0.09679 0.10430 0.11349 0.11367 0.12822 0.14585 0.14949 0.15374 0.16128 0.16276 0.16605 0.17269 0.19125 0.19504 0.20847 0.21697 0.22019 0.22650 0.23219 0.24067 0.24238 0.25201 0.26814 0.27024 0.27392 0.27607 0.27718 0.28883 0.29802 0.30891 0.32096 0.37863 0.40960 0.42363 0.45531 0.46281 0.47229 0.49113 0.50988 0.51980 0.53916 0.55213 0.57415 0.57647 0.59005 0.60663 0.61719 0.61808 0.63117 0.64223 0.67147 0.92665 0.93279 0.97667 0.98028 0.98351 0.99050 0.99402 1.00069 1.00473 1.02452 1.03516 1.04417 1.05194 1.06082 1.07492 1.07973 1.09119 1.10931 1.12118 1.13143 1.13791 1.20887 1.22575 1.25074 1.26853 1.28517 1.29241 1.29745 1.30627 1.31737 1.33308 1.35175 1.37061 1.38557 1.40512 1.42295 1.43518 1.44957 1.47392 1.48836 1.49620 1.54530 1.57849 1.59740 1.61205 1.62227 1.64401 1.65882 1.67863 1.69161 1.72381 1.74095 1.77089 1.78103 1.81236 1.84318 2.01566 2.02996 2.03406 2.04106 2.05509 2.20172 2.25741 2.28508 2.30291 2.33310 2.36248 2.37780 2.39361 2.44704 2.54239 2.57713 2.58281 2.59355 2.60335 2.67982 2.68750 2.71005 2.71870 2.74878 2.76921 2.78585 2.78790 2.83951 3.06759 3.07590 3.08718 3.09001 3.10012 3.10481 3.11123 3.13340 3.13797 3.14805 3.15524 3.17160 3.18769 3.21047 3.28229 3.29924 3.31633 3.33185 3.34099 3.34786 3.37356 3.68475 3.69309 3.70696 3.71308 3.71778 3.73997 3.76407 3.89511 3.90253 3.91194 3.91249 3.92679 3.94088 3.95911 4.99878 5.00125 5.01746 5.02218 5.03010 5.05063 5.07001 5.34130 5.37447 5.38175 5.42186 5.44788 5.45565 5.49342 5.63933 5.64545 5.65943 5.67341 5.69245 5.72740 5.74187 49.87612 49.88646 49.90439 49.91042 49.91997 49.92719 49.96581 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 O H H H O H O H H H O H O H H O H H O H H -0.715434 0.308550 0.402079 0.410404 -0.713747 0.337242 -0.771288 0.402810 0.395699 0.377543 -0.817006 0.411847 -0.771972 0.359897 0.411819 -0.748879 0.320921 0.412501 -0.732138 0.408371 0.310782 -0.00000 -2.67040794e+00 -1.36279275e+00 -5.58459363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.7875 -3.4639 -1.4195 7.7514 -49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020 -1.0719 -14.5928 15.6647 5.4818 5.8744 4.6020 -94.8127 -18.9000 -15.9794 -31.0073 -4.9090 -7.0688 16.7159 -11.6943 -1.0928 -5.9247 -709.8274 -926.0852 -216.5172 -14.3904 21.1033 36.9469 50.6610 26.1200 5.4778 -256.1464 -192.6777 -163.9851 8.0421 0.1562 20.0459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.36111 5.735E-9 1.637E-5 -3.3504052,9.0954406,-5.7450355,-7.6554275,-7.0450307,1.6323002 C01 [X(H14O7)] -0.2667713 -2.5556073 1.6425175 -0.000030767 0.000029799 0.000009280 0.000001847 0.000000430 0.000001255 -0.000015812 0.000011870 -0.000009014 -0.000001950 0.000011146 0.000000809 -0.000013059 0.000006604 -0.000009575 0.000001474 -0.000002900 0.000017431 0.000023559 -0.000005497 -0.000019962 0.000003788 0.000002442 0.000026692 0.000000139 -0.000014629 0.000021753 0.000006351 -0.000015542 0.000017516 0.000010221 -0.000041348 -0.000029346 -0.000014179 0.000017519 0.000017263 0.000001385 0.000001124 -0.000000545 0.000013728 -0.000001367 0.000012119 0.000018155 0.000037806 0.000012066 -0.000018558 0.000000563 -0.000048431 -0.000003553 -0.000008862 0.000019355 0.000015405 -0.000003874 0.000006446 -0.000001478 0.000000434 -0.000025274 -0.000003433 -0.000024487 -0.000015832 0.000006738 -0.000001231 -0.000004007 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF89 water EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; Optimization 7H2O-solo/ CONF89 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 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/7H2O/7H2O-solo/water/CONF89/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 1 1 1 4 5 5 5 7 7 7 8 9 10 11 11 12 13 13 16 16 19 19 2 3 4 11 6 9 18 8 10 20 16 13 13 12 15 19 14 15 17 18 20 21 0.9651 0.9813 1.8327 0.9806 0.9652 0.984 1.8002 0.98 0.9773 1.7804 1.8414 1.7831 1.8584 0.9813 1.7638 1.8248 0.9647 0.9886 0.965 0.9817 0.986 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 8 8 10 7 4 4 12 9 9 9 10 10 14 8 8 17 12 12 20 1 1 1 4 5 5 5 7 7 7 10 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 3 4 4 11 9 18 18 10 20 20 13 12 15 15 10 14 15 14 15 15 17 18 18 20 21 21 105.0559 109.6877 97.3048 171.4993 106.3569 118.8173 104.4171 103.8762 105.7065 97.5207 166.233 104.7803 98.0391 97.6785 90.8648 123.3821 101.2567 129.2896 100.4252 106.8226 110.1539 94.1417 105.0311 97.6254 110.0074 105.1922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 5 11 11 5 7 7 5 11 11 5 7 8 9 12 15 18 20 8 9 12 15 18 20 16 13 19 13 16 19 16 13 19 13 16 19 1 1 1 3 1 1 1 1 1 3 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.8528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8023 180.0224 170.3946 173.9935 176.1479 184.6538 192.0596 189.7392 169.4599 167.6922 172.7128 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 2 2 3 1 1 6 6 6 18 18 18 6 6 9 9 10 10 20 20 8 20 8 8 10 10 7 7 7 4 4 4 12 12 12 4 4 15 15 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 10 10 10 11 11 11 11 11 11 11 11 11 11 3 4 4 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 10 19 19 19 19 13 13 13 13 13 13 13 13 13 19 19 19 19 4 11 11 12 15 10 14 15 10 14 15 8 17 8 17 17 18 17 18 13 13 12 21 12 21 9 14 15 9 10 14 9 10 14 20 21 20 21 112.7186 -123.4348 -14.5291 99.6582 -0.5266 132.1079 -9.3478 -127.6523 3.0751 -138.3806 103.3149 -131.4056 -20.6881 -13.3946 97.323 -97.2117 9.3995 162.7396 -90.6493 -62.237 46.0562 88.7611 -23.6107 -17.2841 -129.6559 58.9965 -164.6716 -42.6154 6.8368 98.0714 -124.1774 -98.472 -7.2374 130.5138 -82.2291 26.223 16.7837 125.2359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00022 0.00074 0.00079 0.00117 0.00202 0.00233 0.00347 0.00381 0.00427 0.00530 0.00551 0.00770 0.00797 0.00858 0.00928 0.00963 0.01034 0.01054 0.01109 0.01206 0.01281 0.01328 0.01379 0.01410 0.01538 0.01609 0.01681 0.01768 0.01814 0.01957 0.02069 0.02155 0.03845 0.04571 0.04942 0.05941 0.06094 0.06506 0.06638 0.11713 0.12179 0.40081 0.41709 0.42306 0.43812 0.44571 0.44865 0.46733 0.47275 0.47557 0.52678 0.52684 0.52686 0.52745 0.52836 0.81233 Angle between quadratic step and forces= 74.89 degrees. 1 2 3 0.00270419 0.00000908 0.00000000 0.00000868 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 1.82380 1.85442 3.46328 1.85305 1.82404 1.85957 3.40183 1.85195 1.84686 3.36456 3.47975 3.36959 3.51195 1.85436 3.33316 3.44829 1.82311 1.86811 1.82363 1.85508 1.86319 1.82357 1.83357 1.91441 1.69829 2.99323 1.85628 2.07375 1.82242 1.81298 1.84493 1.70206 2.90131 1.82876 1.71111 1.70481 1.58589 2.15342 1.76726 2.25653 1.75275 1.86441 1.92255 1.64308 1.83314 1.70388 1.91999 1.83595 2.99940 2.94616 3.14198 2.97395 3.03676 3.07436 3.22282 3.35207 3.31157 2.95763 2.92678 3.01441 1.96731 -2.15434 -0.25358 1.73936 -0.00919 2.30572 -0.16315 -2.22795 0.05367 -2.41520 1.80318 -2.29346 -0.36107 -0.23378 1.69861 -1.69666 0.16405 2.84034 -1.58213 -1.08624 0.80383 1.54917 -0.41208 -0.30166 -2.26292 1.02968 -2.87406 -0.74378 0.11932 1.71167 -2.16730 -1.71866 -0.12632 2.27789 -1.43517 0.45768 0.29293 2.18578 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00016 0.00001 0.00001 -0.00011 -0.00051 0.00005 0.00005 -0.00054 -0.00120 0.00122 -0.00107 0.00003 -0.00209 0.00043 -0.00001 0.00016 0.00000 0.00004 0.00008 0.00001 0.00010 0.00178 0.00063 -0.00062 0.00012 0.00163 0.00224 0.00015 0.00034 0.00078 0.00129 -0.00026 0.00001 0.00115 -0.00184 0.00167 0.00149 -0.00067 -0.00059 0.00012 0.00480 -0.00058 0.00012 -0.00089 -0.00255 0.00001 0.00005 -0.00144 -0.00068 -0.00004 -0.00051 -0.00005 0.00007 0.00072 0.00069 0.00029 -0.00037 0.00000 0.00214 0.00367 0.00450 -0.00303 -0.00420 0.00187 0.00348 0.00100 -0.00202 -0.00041 -0.00288 -0.00153 0.00333 0.00140 0.00627 -0.00311 -0.00255 -0.00408 -0.00352 -0.00650 -0.00587 0.00062 0.00377 0.00014 0.00330 0.00882 0.00863 0.00768 -0.00076 -0.00255 -0.00399 -0.00064 -0.00243 -0.00386 0.00109 0.00002 0.00127 0.00020 -0.00004 -0.00003 0.00016 0.00001 0.00001 -0.00011 -0.00051 0.00005 0.00005 -0.00054 -0.00120 0.00122 -0.00108 0.00004 -0.00209 0.00043 -0.00001 0.00016 0.00000 0.00004 0.00008 0.00001 0.00010 0.00178 0.00063 -0.00061 0.00012 0.00162 0.00224 0.00015 0.00034 0.00078 0.00128 -0.00026 0.00001 0.00116 -0.00183 0.00167 0.00149 -0.00067 -0.00059 0.00011 0.00480 -0.00058 0.00012 -0.00089 -0.00255 0.00001 0.00005 -0.00144 -0.00068 -0.00003 -0.00051 -0.00005 0.00007 0.00072 0.00069 0.00029 -0.00037 0.00000 0.00214 0.00367 0.00450 -0.00303 -0.00420 0.00187 0.00348 0.00100 -0.00202 -0.00041 -0.00289 -0.00153 0.00333 0.00141 0.00627 -0.00311 -0.00255 -0.00408 -0.00352 -0.00650 -0.00588 0.00062 0.00377 0.00014 0.00330 0.00882 0.00863 0.00768 -0.00076 -0.00255 -0.00399 -0.00064 -0.00243 -0.00386 0.00109 0.00003 0.00127 0.00020 1.82376 1.85439 3.46344 1.85306 1.82405 1.85946 3.40132 1.85200 1.84691 3.36402 3.47855 3.37081 3.51088 1.85440 3.33107 3.44871 1.82310 1.86828 1.82363 1.85512 1.86327 1.82358 1.83367 1.91619 1.69892 2.99261 1.85639 2.07538 1.82466 1.81313 1.84527 1.70284 2.90260 1.82850 1.71111 1.70597 1.58406 2.15509 1.76876 2.25586 1.75216 1.86452 1.92735 1.64250 1.83325 1.70300 1.91744 1.83596 2.99944 2.94472 3.14130 2.97391 3.03625 3.07431 3.22289 3.35279 3.31226 2.95792 2.92641 3.01441 1.96945 -2.15068 -0.24908 1.73633 -0.01339 2.30759 -0.15967 -2.22695 0.05165 -2.41561 1.80030 -2.29500 -0.35774 -0.23237 1.70488 -1.69978 0.16150 2.83626 -1.58565 -1.09274 0.79796 1.54979 -0.40831 -0.30152 -2.25963 1.03850 -2.86543 -0.73610 0.11856 1.70912 -2.17129 -1.71930 -0.12874 2.27404 -1.43408 0.45770 0.29420 2.18598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000011 0.011240 0.002711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.638168e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.6298253726 21 21 21 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) -0.0178235329 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.981319 1.544818 0.000000 1.832688 2.341357 2.186109 0.000000 2.779434 3.210753 1.806997 3.359152 0.000000 3.359807 3.854486 2.408203 4.115153 0.965238 0.000000 4.977130 5.082779 4.457960 4.174600 3.759382 4.550227 0.000000 4.688366 4.698157 4.079991 4.253894 3.268189 4.048596 0.980010 0.000000 3.056526 3.625403 2.203814 3.084909 0.984042 1.560451 3.292509 3.042542 0.000000 4.572314 4.857391 4.017267 3.690127 3.254446 3.997001 0.977317 1.541093 2.594866 0.000000 2.806251 3.282385 3.043719 0.980589 3.888959 4.658909 3.935571 4.239863 3.392067 3.414142 0.000000 3.212893 3.443659 3.398478 1.554168 4.123221 4.996693 3.385275 3.739049 3.665887 3.078369 0.981286 0.000000 3.899516 4.524453 3.367577 2.983403 2.742725 3.288777 2.817302 3.132649 1.783108 1.858445 2.733383 2.977802 0.000000 4.596373 5.313401 4.097078 3.626810 3.430023 3.780953 3.554351 3.961390 2.450152 2.579780 3.270999 3.642183 0.964747 0.000000 3.379035 4.012244 3.080217 2.134580 3.028528 3.688678 3.096147 3.452356 2.201117 2.257424 1.763834 2.129921 0.988563 1.568446 0.000000 4.423649 4.264701 3.692590 4.731994 2.770280 3.387172 2.813000 1.841404 3.119276 3.106704 5.080917 4.737116 4.105085 4.965192 4.430650 0.000000 5.241429 5.125246 4.436789 5.599023 3.234958 3.637477 3.293857 2.355112 3.588102 3.592383 5.922916 5.608378 4.606982 5.375514 5.085512 0.965025 0.000000 3.740693 3.739531 2.905440 4.179269 1.800173 2.418143 2.995088 2.148382 2.256339 2.973280 4.607334 4.445185 3.521061 4.358625 3.862964 0.981665 1.544768 0.000000 4.471955 4.385482 4.519349 3.204075 4.918444 5.867586 2.759910 3.187179 4.543713 3.001459 2.799528 1.824754 3.888903 4.633505 3.369620 4.441897 5.273970 4.540150 0.000000 4.508477 4.478174 4.340002 3.390958 4.380912 5.311520 1.780448 2.252801 3.977161 2.140242 3.045837 2.186164 3.364592 4.150746 3.080749 3.691251 4.453505 3.838790 0.985958 0.000000 4.399069 4.105876 4.513445 3.442515 5.063977 6.029131 3.209719 3.385303 4.871028 3.588464 3.279816 2.337920 4.534596 5.358835 4.018740 4.314669 5.188464 4.508354 0.964990 1.549833 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5268,-2.4562,1.1002;.4055,-2.1912,2.0203;-.284,-2.1521,.6384;1.7038,-1.3162,.2794;-1.5893,-1.4209,-.3748;-2.1989,-2.0251,-.8164;-.4783,2.1701,-.4359;-1.1995,1.7881,.1066;-1.0463,-1.0077,-1.0838;-.2848,1.4729,-1.093;2.227,-.6825,-.2557;2.1673,.1666,.2326;.1913,-.089,-1.9804;.38,-.2265,-2.9165;1.0105,-.334,-1.4844;-2.4593,.8067,1.0236;-3.3469,1.0562,.7388;-2.2628,-.0268,.5438;1.868,1.808,.9715;1.0025,1.9915,.5363;1.6644,1.7153,1.9102; 1.1284898 1.0948673 0.8121465 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= 238 RedAO= T EigKep= 3.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361110037177 -535.361110037 1 5.335109331806e+02 -2.038958125338e+03 5.834654582657e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.93D+01 1.55D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D+00 1.51D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.04D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 2.85D-05 5.84D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 3.89D-08 2.29D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.45D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.91D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.546 0.091 74.926 0.678 -0.127 75.485 70.877 -0.011 68.572 0.395 0.505 71.446 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1801.500S Mon Apr 24 18:16:11 2023 -19.13356 -19.12990 -19.12361 -19.12356 -19.12101 -19.11375 -19.11205 -1.03016 -1.01749 -1.01400 -1.01208 -1.00574 -0.99778 -0.98989 -0.55071 -0.53814 -0.53245 -0.52964 -0.52835 -0.51994 -0.51896 -0.43511 -0.41518 -0.41099 -0.40238 -0.39624 -0.39042 -0.37562 -0.33370 -0.32731 -0.32311 -0.32229 -0.31987 -0.31589 -0.31386 0.00628 0.04773 0.05284 0.05396 0.08265 0.09679 0.10430 0.11349 0.11367 0.12822 0.14585 0.14949 0.15374 0.16128 0.16276 0.16605 0.17269 0.19125 0.19504 0.20847 0.21697 0.22019 0.22650 0.23219 0.24067 0.24238 0.25201 0.26814 0.27024 0.27392 0.27607 0.27718 0.28883 0.29802 0.30891 0.32096 0.37863 0.40960 0.42363 0.45531 0.46281 0.47229 0.49113 0.50988 0.51980 0.53916 0.55213 0.57415 0.57647 0.59005 0.60663 0.61719 0.61808 0.63117 0.64223 0.67147 0.92665 0.93279 0.97667 0.98028 0.98351 0.99050 0.99402 1.00069 1.00473 1.02452 1.03516 1.04417 1.05194 1.06082 1.07492 1.07973 1.09119 1.10931 1.12118 1.13143 1.13791 1.20887 1.22575 1.25074 1.26853 1.28517 1.29241 1.29745 1.30627 1.31737 1.33308 1.35175 1.37061 1.38557 1.40512 1.42295 1.43518 1.44957 1.47392 1.48836 1.49620 1.54530 1.57849 1.59740 1.61205 1.62227 1.64401 1.65882 1.67863 1.69161 1.72381 1.74095 1.77089 1.78103 1.81236 1.84318 2.01566 2.02996 2.03406 2.04106 2.05509 2.20172 2.25741 2.28508 2.30291 2.33310 2.36248 2.37780 2.39361 2.44704 2.54239 2.57713 2.58281 2.59355 2.60335 2.67982 2.68750 2.71005 2.71870 2.74878 2.76921 2.78585 2.78790 2.83951 3.06759 3.07590 3.08718 3.09001 3.10012 3.10481 3.11123 3.13340 3.13797 3.14805 3.15524 3.17160 3.18769 3.21047 3.28229 3.29924 3.31633 3.33185 3.34099 3.34786 3.37356 3.68475 3.69309 3.70696 3.71308 3.71778 3.73997 3.76407 3.89511 3.90253 3.91194 3.91249 3.92679 3.94088 3.95911 4.99878 5.00125 5.01746 5.02218 5.03010 5.05063 5.07001 5.34130 5.37447 5.38175 5.42186 5.44788 5.45565 5.49342 5.63933 5.64545 5.65943 5.67341 5.69245 5.72740 5.74187 49.87612 49.88646 49.90439 49.91042 49.91997 49.92719 49.96581 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 O H H H O H O H H H O H O H H O H H O H H -0.715434 0.308550 0.402079 0.410404 -0.713746 0.337242 -0.771288 0.402810 0.395698 0.377543 -0.817006 0.411847 -0.771972 0.359897 0.411819 -0.748879 0.320921 0.412501 -0.732138 0.408371 0.310782 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.004804 0.019194 0.009065 0.005245 -0.000256 -0.015458 -0.012985 0.00000 -2.67040794e+00 -1.36279264e+00 -5.58459431e-01 7.65455142e+01 9.07239918e-02 7.49255508e+01 6.78491350e-01 -1.26624612e-01 7.54853192e+01 -0.0007 0.0005 0.0009 9.3381 15.0894 17.6761 29.5173 42.7615 59.5095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2702 42.6709 59.3948 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF89 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 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 245 A 238 A 238 364 245 35 35 386.6298253726 21 21 21 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) -0.0178235329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.981319 1.544818 0.000000 1.832688 2.341357 2.186109 0.000000 2.779434 3.210753 1.806997 3.359152 0.000000 3.359807 3.854486 2.408203 4.115153 0.965238 0.000000 4.977130 5.082779 4.457960 4.174600 3.759382 4.550227 0.000000 4.688366 4.698157 4.079991 4.253894 3.268189 4.048596 0.980010 0.000000 3.056526 3.625403 2.203814 3.084909 0.984042 1.560451 3.292509 3.042542 0.000000 4.572314 4.857391 4.017267 3.690127 3.254446 3.997001 0.977317 1.541093 2.594866 0.000000 2.806251 3.282385 3.043719 0.980589 3.888959 4.658909 3.935571 4.239863 3.392067 3.414142 0.000000 3.212893 3.443659 3.398478 1.554168 4.123221 4.996693 3.385275 3.739049 3.665887 3.078369 0.981286 0.000000 3.899516 4.524453 3.367577 2.983403 2.742725 3.288777 2.817302 3.132649 1.783108 1.858445 2.733383 2.977802 0.000000 4.596373 5.313401 4.097078 3.626810 3.430023 3.780953 3.554351 3.961390 2.450152 2.579780 3.270999 3.642183 0.964747 0.000000 3.379035 4.012244 3.080217 2.134580 3.028528 3.688678 3.096147 3.452356 2.201117 2.257424 1.763834 2.129921 0.988563 1.568446 0.000000 4.423649 4.264701 3.692590 4.731994 2.770280 3.387172 2.813000 1.841404 3.119276 3.106704 5.080917 4.737116 4.105085 4.965192 4.430650 0.000000 5.241429 5.125246 4.436789 5.599023 3.234958 3.637477 3.293857 2.355112 3.588102 3.592383 5.922916 5.608378 4.606982 5.375514 5.085512 0.965025 0.000000 3.740693 3.739531 2.905440 4.179269 1.800173 2.418143 2.995088 2.148382 2.256339 2.973280 4.607334 4.445185 3.521061 4.358625 3.862964 0.981665 1.544768 0.000000 4.471955 4.385482 4.519349 3.204075 4.918444 5.867586 2.759910 3.187179 4.543713 3.001459 2.799528 1.824754 3.888903 4.633505 3.369620 4.441897 5.273970 4.540150 0.000000 4.508477 4.478174 4.340002 3.390958 4.380912 5.311520 1.780448 2.252801 3.977161 2.140242 3.045837 2.186164 3.364592 4.150746 3.080749 3.691251 4.453505 3.838790 0.985958 0.000000 4.399069 4.105876 4.513445 3.442515 5.063977 6.029131 3.209719 3.385303 4.871028 3.588464 3.279816 2.337920 4.534596 5.358835 4.018740 4.314669 5.188464 4.508354 0.964990 1.549833 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5268,-2.4562,1.1002;.4055,-2.1912,2.0203;-.284,-2.1521,.6384;1.7038,-1.3162,.2794;-1.5893,-1.4209,-.3748;-2.1989,-2.0251,-.8164;-.4783,2.1701,-.4359;-1.1995,1.7881,.1066;-1.0463,-1.0077,-1.0838;-.2848,1.4729,-1.093;2.227,-.6825,-.2557;2.1673,.1666,.2326;.1913,-.089,-1.9804;.38,-.2265,-2.9165;1.0105,-.334,-1.4844;-2.4593,.8067,1.0236;-3.3469,1.0562,.7388;-2.2628,-.0268,.5438;1.868,1.808,.9715;1.0025,1.9915,.5363;1.6644,1.7153,1.9102; 1.1284898 1.0948673 0.8121465 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= 238 RedAO= T EigKep= 3.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361110037176 -535.361110037 1 5.335109318120e+02 -2.038958124889e+03 5.834654591853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT42.400S Mon Apr 24 18:16:16 2023 -19.13356 -19.12990 -19.12361 -19.12356 -19.12101 -19.11375 -19.11205 -1.03016 -1.01749 -1.01400 -1.01208 -1.00574 -0.99778 -0.98989 -0.55071 -0.53814 -0.53245 -0.52964 -0.52835 -0.51994 -0.51896 -0.43511 -0.41518 -0.41099 -0.40238 -0.39624 -0.39042 -0.37562 -0.33370 -0.32731 -0.32311 -0.32229 -0.31987 -0.31589 -0.31386 0.00628 0.04773 0.05284 0.05396 0.08265 0.09679 0.10430 0.11349 0.11367 0.12822 0.14585 0.14949 0.15374 0.16128 0.16276 0.16605 0.17269 0.19125 0.19504 0.20847 0.21697 0.22019 0.22650 0.23219 0.24067 0.24238 0.25201 0.26814 0.27024 0.27392 0.27607 0.27718 0.28883 0.29802 0.30891 0.32096 0.37863 0.40960 0.42363 0.45531 0.46281 0.47229 0.49113 0.50988 0.51980 0.53916 0.55213 0.57415 0.57647 0.59005 0.60663 0.61719 0.61808 0.63117 0.64223 0.67147 0.92665 0.93279 0.97667 0.98028 0.98351 0.99050 0.99402 1.00069 1.00473 1.02452 1.03516 1.04417 1.05194 1.06082 1.07492 1.07973 1.09119 1.10931 1.12118 1.13143 1.13791 1.20887 1.22575 1.25074 1.26853 1.28517 1.29241 1.29745 1.30627 1.31737 1.33308 1.35175 1.37061 1.38557 1.40512 1.42295 1.43518 1.44957 1.47392 1.48836 1.49620 1.54530 1.57849 1.59740 1.61205 1.62227 1.64401 1.65882 1.67863 1.69161 1.72381 1.74095 1.77089 1.78103 1.81236 1.84318 2.01566 2.02996 2.03406 2.04106 2.05509 2.20172 2.25741 2.28508 2.30291 2.33310 2.36248 2.37780 2.39361 2.44704 2.54239 2.57713 2.58281 2.59355 2.60335 2.67982 2.68750 2.71005 2.71870 2.74878 2.76921 2.78585 2.78790 2.83951 3.06759 3.07590 3.08718 3.09001 3.10012 3.10481 3.11123 3.13340 3.13797 3.14805 3.15524 3.17160 3.18769 3.21047 3.28229 3.29924 3.31633 3.33185 3.34099 3.34786 3.37356 3.68475 3.69309 3.70696 3.71308 3.71778 3.73997 3.76407 3.89511 3.90253 3.91194 3.91249 3.92679 3.94088 3.95911 4.99878 5.00125 5.01746 5.02218 5.03010 5.05063 5.07001 5.34130 5.37447 5.38175 5.42186 5.44788 5.45565 5.49342 5.63933 5.64545 5.65943 5.67341 5.69245 5.72740 5.74187 49.87612 49.88646 49.90439 49.91042 49.91997 49.92719 49.96581 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 O H H H O H O H H H O H O H H O H H O H H -0.715434 0.308550 0.402079 0.410404 -0.713747 0.337242 -0.771288 0.402810 0.395699 0.377543 -0.817006 0.411847 -0.771972 0.359897 0.411819 -0.748879 0.320921 0.412501 -0.732138 0.408371 0.310782 -0.00000 -6.7875 -3.4639 -1.4195 7.7514 -49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020 -1.0719 -14.5928 15.6647 5.4818 5.8744 4.6020 -94.8127 -18.9000 -15.9794 -31.0073 -4.9090 -7.0688 16.7159 -11.6943 -1.0928 -5.9247 -709.8275 -926.0852 -216.5172 -14.3904 21.1033 36.9469 50.6610 26.1200 5.4778 -256.1464 -192.6777 -163.9851 8.0421 0.1562 20.0459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36111 RMSD=1.284e-09 Dipole=-0.2667713,-2.5556073,1.6425175 Quadrupole=-3.3504055,9.0954412,-5.7450357,-7.6554277,-7.0450307,1.6323003 PG=C01 [X(H14O7)] 0 1.1369637945 0.8621869171 2.281821327 0 0.3754909538 1.3621697941 2.6006024304 0 0.7846158858 -0.0272949801 2.063511874 0 1.5423016494 1.378655544 0.5707668635 0 0.2252020603 -1.6036909897 1.3799403521 0 0.5267276981 -2.4090594901 1.8182876635 0 -1.3511913085 -0.4383718328 -1.8278573313 0 -1.8169906745 -0.7005628727 -1.0064520058 0 0.6731831582 -1.5805421763 0.5040888307 0 -0.4382264421 -0.7597530729 -1.6923631471 0 1.7433053239 1.5147073519 -0.3793082967 0 0.9064387484 1.8501126458 -0.7667096242 0 1.290806607 -1.0846462807 -1.0934414855 0 2.0193216863 -1.5299922847 -1.5425177386 0 1.5915868998 -0.1617798337 -0.9060752702 0 -2.4198149857 -1.2070283877 0.6581393114 0 -2.8824814744 -2.0520041004 0.6013066041 0 -1.5242760026 -1.4291654911 0.9932984836 0 -0.6906507464 2.2283252338 -1.5641989288 0 -1.0137070202 1.3013513248 -1.6562126853 0 -1.2872734194 2.6421327042 -0.9285800441 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF89 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 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 245 A 238 A 238 364 245 35 35 386.6298253726 21 21 21 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) -0.0178235329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.981319 1.544818 0.000000 1.832688 2.341357 2.186109 0.000000 2.779434 3.210753 1.806997 3.359152 0.000000 3.359807 3.854486 2.408203 4.115153 0.965238 0.000000 4.977130 5.082779 4.457960 4.174600 3.759382 4.550227 0.000000 4.688366 4.698157 4.079991 4.253894 3.268189 4.048596 0.980010 0.000000 3.056526 3.625403 2.203814 3.084909 0.984042 1.560451 3.292509 3.042542 0.000000 4.572314 4.857391 4.017267 3.690127 3.254446 3.997001 0.977317 1.541093 2.594866 0.000000 2.806251 3.282385 3.043719 0.980589 3.888959 4.658909 3.935571 4.239863 3.392067 3.414142 0.000000 3.212893 3.443659 3.398478 1.554168 4.123221 4.996693 3.385275 3.739049 3.665887 3.078369 0.981286 0.000000 3.899516 4.524453 3.367577 2.983403 2.742725 3.288777 2.817302 3.132649 1.783108 1.858445 2.733383 2.977802 0.000000 4.596373 5.313401 4.097078 3.626810 3.430023 3.780953 3.554351 3.961390 2.450152 2.579780 3.270999 3.642183 0.964747 0.000000 3.379035 4.012244 3.080217 2.134580 3.028528 3.688678 3.096147 3.452356 2.201117 2.257424 1.763834 2.129921 0.988563 1.568446 0.000000 4.423649 4.264701 3.692590 4.731994 2.770280 3.387172 2.813000 1.841404 3.119276 3.106704 5.080917 4.737116 4.105085 4.965192 4.430650 0.000000 5.241429 5.125246 4.436789 5.599023 3.234958 3.637477 3.293857 2.355112 3.588102 3.592383 5.922916 5.608378 4.606982 5.375514 5.085512 0.965025 0.000000 3.740693 3.739531 2.905440 4.179269 1.800173 2.418143 2.995088 2.148382 2.256339 2.973280 4.607334 4.445185 3.521061 4.358625 3.862964 0.981665 1.544768 0.000000 4.471955 4.385482 4.519349 3.204075 4.918444 5.867586 2.759910 3.187179 4.543713 3.001459 2.799528 1.824754 3.888903 4.633505 3.369620 4.441897 5.273970 4.540150 0.000000 4.508477 4.478174 4.340002 3.390958 4.380912 5.311520 1.780448 2.252801 3.977161 2.140242 3.045837 2.186164 3.364592 4.150746 3.080749 3.691251 4.453505 3.838790 0.985958 0.000000 4.399069 4.105876 4.513445 3.442515 5.063977 6.029131 3.209719 3.385303 4.871028 3.588464 3.279816 2.337920 4.534596 5.358835 4.018740 4.314669 5.188464 4.508354 0.964990 1.549833 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5268,-2.4562,1.1002;.4055,-2.1912,2.0203;-.284,-2.1521,.6384;1.7038,-1.3162,.2794;-1.5893,-1.4209,-.3748;-2.1989,-2.0251,-.8164;-.4783,2.1701,-.4359;-1.1995,1.7881,.1066;-1.0463,-1.0077,-1.0838;-.2848,1.4729,-1.093;2.227,-.6825,-.2557;2.1673,.1666,.2326;.1913,-.089,-1.9804;.38,-.2265,-2.9165;1.0105,-.334,-1.4844;-2.4593,.8067,1.0236;-3.3469,1.0562,.7388;-2.2628,-.0268,.5438;1.868,1.808,.9715;1.0025,1.9915,.5363;1.6644,1.7153,1.9102; 1.1284898 1.0948673 0.8121465 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= 238 RedAO= T EigKep= 3.57D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361110037176 -535.361110037 1 5.335109318120e+02 -2.038958124889e+03 5.834654591853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.8276 158.39 0.0053 0.000 35 36 0.68571 -535.073452285 2 Singlet-A 7.8871 157.20 0.1039 0.000 34 36 0.68688 3 Singlet-A 7.9547 155.86 0.0437 0.000 31 37 0.11546 33 36 0.66627 4 Singlet-A 7.9954 155.07 0.0889 0.000 32 36 0.66430 32 38 -0.13166 5 Singlet-A 8.0496 154.02 0.0300 0.000 31 36 0.66356 33 37 0.13491 6 Singlet-A 8.0964 153.13 0.0444 0.000 30 36 0.68197 7 Singlet-A 8.2896 149.57 0.1869 0.000 29 36 0.67772 8 Singlet-A 8.9426 138.64 0.0245 0.000 31 37 -0.13548 33 36 0.10966 33 37 -0.24775 35 36 -0.11698 35 37 0.55106 35 38 0.11650 35 39 0.12269 9 Singlet-A 9.0440 137.09 0.0263 0.000 31 36 -0.12267 31 37 -0.24559 31 38 0.21039 31 39 0.11808 32 37 -0.10580 33 36 0.11023 33 37 0.36189 33 38 -0.27380 33 39 -0.18445 35 37 0.10828 10 Singlet-A 9.0906 136.39 0.0290 0.000 32 38 -0.16848 34 37 0.57736 34 39 0.18117 35 38 -0.19957 35 39 0.11483 11 Singlet-A 9.1231 135.90 0.0315 0.000 32 36 0.13924 32 37 -0.13754 32 38 0.30374 32 39 -0.17885 34 37 0.32691 34 38 0.29728 34 39 -0.17371 35 38 0.18966 35 39 -0.18085 12 Singlet-A 9.1403 135.65 0.0107 0.000 31 37 0.30830 32 37 0.14236 33 37 0.36830 33 38 0.16620 33 39 0.10098 35 37 0.34345 35 38 0.13753 35 39 -0.16216 13 Singlet-A 9.1829 135.02 0.0107 0.000 31 38 0.10933 33 37 0.14187 34 37 0.10607 34 38 -0.22729 34 39 -0.18105 35 37 -0.12866 35 38 0.41631 35 39 0.37195 14 Singlet-A 9.2282 134.35 0.0303 0.000 29 39 -0.13232 30 39 -0.29602 32 39 -0.11182 34 39 0.50879 35 38 0.24039 15 Singlet-A 9.2390 134.20 0.0156 0.000 30 39 0.10525 31 37 0.12158 31 38 -0.10429 32 38 0.20703 32 39 -0.16174 33 37 0.14493 34 38 0.20290 34 39 0.10470 35 38 -0.21610 35 39 0.45321 16 Singlet-A 9.2872 133.50 0.0044 0.000 28 36 -0.12185 32 38 -0.28639 32 39 0.15518 34 38 0.50391 35 38 0.23374 17 Singlet-A 9.2968 133.36 0.0130 0.000 28 36 0.10507 29 37 -0.15502 29 39 0.10559 30 36 0.10905 30 37 0.28048 30 39 0.27892 31 37 0.20834 31 38 0.16407 32 37 0.18447 32 38 0.12565 33 37 -0.15413 33 38 -0.21215 34 39 0.17005 18 Singlet-A 9.3147 133.11 0.0378 0.000 29 36 0.11203 29 39 0.17903 30 37 -0.15529 30 39 0.43860 31 37 -0.14054 31 38 -0.12885 31 39 -0.11303 32 37 -0.15458 33 38 0.12011 34 39 0.24936 35 39 -0.12268 19 Singlet-A 9.3432 132.70 0.0024 0.000 28 36 0.10888 31 37 -0.37939 32 37 0.54590 20 Singlet-A 9.3794 132.19 0.0089 0.000 28 36 0.10169 29 37 -0.18394 30 37 0.46810 31 37 -0.22559 32 37 -0.19167 32 38 -0.11165 33 37 0.11657 33 38 0.17608 33 39 0.19959 PT1674.700S Mon Apr 24 18:19:47 2023 -19.13356 -19.12990 -19.12361 -19.12356 -19.12101 -19.11375 -19.11205 -1.03016 -1.01749 -1.01400 -1.01208 -1.00574 -0.99778 -0.98989 -0.55071 -0.53814 -0.53245 -0.52964 -0.52835 -0.51994 -0.51896 -0.43511 -0.41518 -0.41099 -0.40238 -0.39624 -0.39042 -0.37562 -0.33370 -0.32731 -0.32311 -0.32229 -0.31987 -0.31589 -0.31386 0.00628 0.04773 0.05284 0.05396 0.08265 0.09679 0.10430 0.11349 0.11367 0.12822 0.14585 0.14949 0.15374 0.16128 0.16276 0.16605 0.17269 0.19125 0.19504 0.20847 0.21697 0.22019 0.22650 0.23219 0.24067 0.24238 0.25201 0.26814 0.27024 0.27392 0.27607 0.27718 0.28883 0.29802 0.30891 0.32096 0.37863 0.40960 0.42363 0.45531 0.46281 0.47229 0.49113 0.50988 0.51980 0.53916 0.55213 0.57415 0.57647 0.59005 0.60663 0.61719 0.61808 0.63117 0.64223 0.67147 0.92665 0.93279 0.97667 0.98028 0.98351 0.99050 0.99402 1.00069 1.00473 1.02452 1.03516 1.04417 1.05194 1.06082 1.07492 1.07973 1.09119 1.10931 1.12118 1.13143 1.13791 1.20887 1.22575 1.25074 1.26853 1.28517 1.29241 1.29745 1.30627 1.31737 1.33308 1.35175 1.37061 1.38557 1.40512 1.42295 1.43518 1.44957 1.47392 1.48836 1.49620 1.54530 1.57849 1.59740 1.61205 1.62227 1.64401 1.65882 1.67863 1.69161 1.72381 1.74095 1.77089 1.78103 1.81236 1.84318 2.01566 2.02996 2.03406 2.04106 2.05509 2.20172 2.25741 2.28508 2.30291 2.33310 2.36248 2.37780 2.39361 2.44704 2.54239 2.57713 2.58281 2.59355 2.60335 2.67982 2.68750 2.71005 2.71870 2.74878 2.76921 2.78585 2.78790 2.83951 3.06759 3.07590 3.08718 3.09001 3.10012 3.10481 3.11123 3.13340 3.13797 3.14805 3.15524 3.17160 3.18769 3.21047 3.28229 3.29924 3.31633 3.33185 3.34099 3.34786 3.37356 3.68475 3.69309 3.70696 3.71308 3.71778 3.73997 3.76407 3.89511 3.90253 3.91194 3.91249 3.92679 3.94088 3.95911 4.99878 5.00125 5.01746 5.02218 5.03010 5.05063 5.07001 5.34130 5.37447 5.38175 5.42186 5.44788 5.45565 5.49342 5.63933 5.64545 5.65943 5.67341 5.69245 5.72740 5.74187 49.87612 49.88646 49.90439 49.91042 49.91997 49.92719 49.96581 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 O H H H O H O H H H O H O H H O H H O H H -0.715434 0.308550 0.402079 0.410404 -0.713747 0.337242 -0.771288 0.402810 0.395699 0.377543 -0.817006 0.411847 -0.771972 0.359897 0.411819 -0.748879 0.320921 0.412501 -0.732138 0.408371 0.310782 -0.00000 -6.7875 -3.4639 -1.4195 7.7514 -49.6406 -63.1615 -32.9041 5.4818 5.8744 4.6020 -1.0719 -14.5928 15.6647 5.4818 5.8744 4.6020 -94.8127 -18.9000 -15.9794 -31.0073 -4.9090 -7.0688 16.7159 -11.6943 -1.0928 -5.9247 -709.8275 -926.0852 -216.5172 -14.3904 21.1033 36.9469 50.6610 26.1200 5.4778 -256.1464 -192.6777 -163.9851 8.0421 0.1562 20.0459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36111 RMSD=1.284e-09 PG=C01 [X(H14O7)] 0 1.1369637945 0.8621869171 2.281821327 0 0.3754909538 1.3621697941 2.6006024304 0 0.7846158858 -0.0272949801 2.063511874 0 1.5423016494 1.378655544 0.5707668635 0 0.2252020603 -1.6036909897 1.3799403521 0 0.5267276981 -2.4090594901 1.8182876635 0 -1.3511913085 -0.4383718328 -1.8278573313 0 -1.8169906745 -0.7005628727 -1.0064520058 0 0.6731831582 -1.5805421763 0.5040888307 0 -0.4382264421 -0.7597530729 -1.6923631471 0 1.7433053239 1.5147073519 -0.3793082967 0 0.9064387484 1.8501126458 -0.7667096242 0 1.290806607 -1.0846462807 -1.0934414855 0 2.0193216863 -1.5299922847 -1.5425177386 0 1.5915868998 -0.1617798337 -0.9060752702 0 -2.4198149857 -1.2070283877 0.6581393114 0 -2.8824814744 -2.0520041004 0.6013066041 0 -1.5242760026 -1.4291654911 0.9932984836 0 -0.6906507464 2.2283252338 -1.5641989288 0 -1.0137070202 1.3013513248 -1.6562126853 0 -1.2872734194 2.6421327042 -0.9285800441 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.137,.8622,2.2818;.3755,1.3622,2.6006;.7846,-.0273,2.0635;1.5423,1.3787,.5708;.2252,-1.6037,1.3799;.5267,-2.4091,1.8183;-1.3512,-.4384,-1.8279;-1.817,-.7006,-1.0065;.6732,-1.5805,.5041;-.4382,-.7598,-1.6924;1.7433,1.5147,-.3793;.9064,1.8501,-.7667;1.2908,-1.0846,-1.0934;2.0193,-1.53,-1.5425;1.5916,-.1618,-.9061;-2.4198,-1.207,.6581;-2.8825,-2.052,.6013;-1.5243,-1.4292,.9933;-.6907,2.2283,-1.5642;-1.0137,1.3014,-1.6562;-1.2873,2.6421,-.9286; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF89 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 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 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 441 A 399 A 399 560 441 35 35 386.6298253726 21 21 21 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) -0.0178235329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965114 0.000000 0.981319 1.544818 0.000000 1.832688 2.341357 2.186109 0.000000 2.779434 3.210753 1.806997 3.359152 0.000000 3.359807 3.854486 2.408203 4.115153 0.965238 0.000000 4.977130 5.082779 4.457960 4.174600 3.759382 4.550227 0.000000 4.688366 4.698157 4.079991 4.253894 3.268189 4.048596 0.980010 0.000000 3.056526 3.625403 2.203814 3.084909 0.984042 1.560451 3.292509 3.042542 0.000000 4.572314 4.857391 4.017267 3.690127 3.254446 3.997001 0.977317 1.541093 2.594866 0.000000 2.806251 3.282385 3.043719 0.980589 3.888959 4.658909 3.935571 4.239863 3.392067 3.414142 0.000000 3.212893 3.443659 3.398478 1.554168 4.123221 4.996693 3.385275 3.739049 3.665887 3.078369 0.981286 0.000000 3.899516 4.524453 3.367577 2.983403 2.742725 3.288777 2.817302 3.132649 1.783108 1.858445 2.733383 2.977802 0.000000 4.596373 5.313401 4.097078 3.626810 3.430023 3.780953 3.554351 3.961390 2.450152 2.579780 3.270999 3.642183 0.964747 0.000000 3.379035 4.012244 3.080217 2.134580 3.028528 3.688678 3.096147 3.452356 2.201117 2.257424 1.763834 2.129921 0.988563 1.568446 0.000000 4.423649 4.264701 3.692590 4.731994 2.770280 3.387172 2.813000 1.841404 3.119276 3.106704 5.080917 4.737116 4.105085 4.965192 4.430650 0.000000 5.241429 5.125246 4.436789 5.599023 3.234958 3.637477 3.293857 2.355112 3.588102 3.592383 5.922916 5.608378 4.606982 5.375514 5.085512 0.965025 0.000000 3.740693 3.739531 2.905440 4.179269 1.800173 2.418143 2.995088 2.148382 2.256339 2.973280 4.607334 4.445185 3.521061 4.358625 3.862964 0.981665 1.544768 0.000000 4.471955 4.385482 4.519349 3.204075 4.918444 5.867586 2.759910 3.187179 4.543713 3.001459 2.799528 1.824754 3.888903 4.633505 3.369620 4.441897 5.273970 4.540150 0.000000 4.508477 4.478174 4.340002 3.390958 4.380912 5.311520 1.780448 2.252801 3.977161 2.140242 3.045837 2.186164 3.364592 4.150746 3.080749 3.691251 4.453505 3.838790 0.985958 0.000000 4.399069 4.105876 4.513445 3.442515 5.063977 6.029131 3.209719 3.385303 4.871028 3.588464 3.279816 2.337920 4.534596 5.358835 4.018740 4.314669 5.188464 4.508354 0.964990 1.549833 0.000000 H14O7 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 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.5268,-2.4562,1.1002;.4055,-2.1912,2.0203;-.284,-2.1521,.6384;1.7038,-1.3162,.2794;-1.5893,-1.4209,-.3748;-2.1989,-2.0251,-.8164;-.4783,2.1701,-.4359;-1.1995,1.7881,.1066;-1.0463,-1.0077,-1.0838;-.2848,1.4729,-1.093;2.227,-.6825,-.2557;2.1673,.1666,.2326;.1913,-.089,-1.9804;.38,-.2265,-2.9165;1.0105,-.334,-1.4844;-2.4593,.8067,1.0236;-3.3469,1.0562,.7388;-2.2628,-.0268,.5438;1.868,1.808,.9715;1.0025,1.9915,.5363;1.6644,1.7153,1.9102; 1.1284898 1.0948673 0.8121465 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= 399 RedAO= T EigKep= 2.10D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 435 435 435 435 435 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366569471169 -535.380197017634 -0.013627546465 -535.380259819712 -0.000062802078 -535.380272042735 -0.000012223023 -535.380278706965 -0.000006664230 -535.380278755084 -0.000000048120 -535.380278762763 -0.000000007679 -535.380278763066 -0.000000000303 -535.380278763 8 5.334624624922e+02 -2.039103077089e+03 5.836397119790e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT446.200S Mon Apr 24 18:20:43 2023 -19.13329 -19.12956 -19.12345 -19.12339 -19.12076 -19.11366 -19.11183 -1.02924 -1.01650 -1.01289 -1.01102 -1.00465 -0.99665 -0.98873 -0.54969 -0.53704 -0.53130 -0.52844 -0.52726 -0.51879 -0.51786 -0.43513 -0.41530 -0.41122 -0.40250 -0.39654 -0.39067 -0.37589 -0.33390 -0.32747 -0.32338 -0.32256 -0.32007 -0.31611 -0.31408 0.00527 0.04610 0.05154 0.05201 0.08078 0.09503 0.10265 0.11295 0.11312 0.12666 0.14483 0.14823 0.15277 0.15922 0.16116 0.16437 0.17054 0.18943 0.19291 0.20593 0.21517 0.21731 0.22423 0.22749 0.23446 0.23886 0.24823 0.26643 0.26822 0.27234 0.27321 0.27523 0.28539 0.29471 0.30072 0.30985 0.36499 0.38023 0.39650 0.41905 0.44742 0.45981 0.47586 0.48355 0.49117 0.49910 0.51288 0.51527 0.54032 0.54931 0.55403 0.56197 0.56748 0.57636 0.58098 0.58628 0.60163 0.63456 0.64156 0.66735 0.67358 0.68014 0.69212 0.71135 0.73517 0.74769 0.75799 0.76920 0.77370 0.78279 0.80058 0.82434 0.84008 0.84746 0.85536 0.86151 0.86652 0.87557 0.88928 0.89510 0.90566 0.91372 0.92609 0.93295 0.94059 0.94591 0.95661 0.97153 0.97907 0.98462 1.00270 1.01327 1.02036 1.03013 1.03831 1.04207 1.04443 1.05997 1.06974 1.08708 1.10173 1.10520 1.11087 1.12261 1.12875 1.13046 1.15697 1.18633 1.19216 1.20280 1.20391 1.21228 1.23053 1.24859 1.26274 1.26698 1.29097 1.32315 1.32912 1.32956 1.35099 1.36198 1.37971 1.39033 1.40298 1.41548 1.44103 1.47276 1.50245 1.50520 1.51921 1.53939 1.53987 1.54950 1.55691 1.56925 1.58893 1.59720 1.62453 1.65369 1.66831 1.69603 1.71838 1.76836 1.77419 1.78204 1.82276 1.85211 1.93547 1.96421 1.99418 2.08705 2.10579 2.16290 2.18034 2.20343 2.22068 2.24148 2.28685 2.32321 2.34840 2.68846 2.71178 2.72695 2.73881 2.75150 2.75601 2.77167 2.78015 2.80085 2.84698 2.86222 2.88851 2.91662 3.01923 3.06030 3.09746 3.11770 3.12970 3.16240 3.17825 3.21215 3.22807 3.23680 3.24835 3.25339 3.26883 3.30820 3.31592 3.32831 3.33498 3.36981 3.39516 3.41233 3.42122 3.42337 3.45083 3.45509 3.46284 3.46623 3.48309 3.49586 3.49651 3.52168 3.54463 3.54555 3.56493 3.57664 3.59961 3.62799 3.73923 3.79983 3.83281 3.84182 3.86055 3.90660 3.94467 4.01526 4.02047 4.03062 4.04785 4.06958 4.13249 4.14558 4.14988 4.16043 4.17586 4.18973 4.19979 4.22735 4.24517 4.31030 4.32735 4.35408 4.36750 4.37661 4.38306 4.41811 4.62888 4.64455 4.65027 4.65408 4.65683 4.75481 4.76104 4.82814 4.84566 4.86162 4.87013 4.88545 4.89170 4.90434 5.01548 5.01965 5.02411 5.02863 5.05671 5.13927 5.15401 5.15769 5.17779 5.18924 5.20978 5.22421 5.23747 5.25860 5.27056 5.28187 5.29643 5.29753 5.31096 5.31833 5.32895 5.33877 5.35183 5.37749 5.38432 5.39059 5.39398 5.40831 5.42213 5.42654 5.44069 5.44755 5.46955 5.53076 5.56095 5.57792 5.58417 5.58998 5.59794 5.60373 5.61266 5.62384 5.65016 5.68126 5.69299 5.70888 5.72683 5.74202 5.76214 5.78018 5.80605 5.83757 5.86217 5.87889 5.91665 5.93325 6.94294 6.94769 6.95368 6.96528 6.98544 6.99215 6.99656 7.00495 7.02740 7.04582 7.07822 7.09133 7.10131 7.16885 14.35555 14.36440 14.36774 14.37116 14.37681 14.37905 14.38642 14.39271 14.39366 14.39946 14.40719 14.41816 14.43978 14.44583 14.45296 14.46341 14.46700 14.47954 14.48596 14.49224 14.50646 14.66950 14.67572 14.67775 14.67932 14.68733 14.69612 14.71587 15.05349 15.05976 15.06538 15.07043 15.07243 15.07840 15.08736 50.00000 50.00714 50.01443 50.03587 50.05573 50.06328 50.08674 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 O H H H O H O H H H O H O H H O H H O H H -0.766099 0.284402 0.477261 0.447626 -0.738649 0.297577 -0.838339 0.434352 0.444013 0.400876 -0.892158 0.452120 -0.752930 0.318845 0.456523 -0.791236 0.292857 0.480954 -0.780977 0.488670 0.284310 -0.00000 -6.4905 -3.3556 -1.4110 7.4416 -48.9884 -61.9435 -32.8464 5.2731 5.5501 4.5192 -1.0623 -14.0174 15.0797 5.2731 5.5501 4.5192 -90.6107 -18.3977 -15.7429 -29.6759 -4.5836 -6.9080 16.2031 -11.2283 -1.1118 -6.0665 -703.5810 -910.8032 -215.8200 -13.6173 19.6185 34.5907 47.9989 25.0803 5.5786 -251.8182 -191.6032 -163.9031 9.4061 0.5576 18.9100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF89 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3802788 RMSD=7.966e-09 Dipole=-0.2323853,-2.4584511,1.5728423 Quadrupole=-3.1257297,8.6742372,-5.5485075,-7.3983284,-6.7946844,1.5320524 PG=C01 [X(H14O7)] 0 1.1369637945 0.8621869171 2.281821327 0 0.3754909538 1.3621697941 2.6006024304 0 0.7846158858 -0.0272949801 2.063511874 0 1.5423016494 1.378655544 0.5707668635 0 0.2252020603 -1.6036909897 1.3799403521 0 0.5267276981 -2.4090594901 1.8182876635 0 -1.3511913085 -0.4383718328 -1.8278573313 0 -1.8169906745 -0.7005628727 -1.0064520058 0 0.6731831582 -1.5805421763 0.5040888307 0 -0.4382264421 -0.7597530729 -1.6923631471 0 1.7433053239 1.5147073519 -0.3793082967 0 0.9064387484 1.8501126458 -0.7667096242 0 1.290806607 -1.0846462807 -1.0934414855 0 2.0193216863 -1.5299922847 -1.5425177386 0 1.5915868998 -0.1617798337 -0.9060752702 0 -2.4198149857 -1.2070283877 0.6581393114 0 -2.8824814744 -2.0520041004 0.6013066041 0 -1.5242760026 -1.4291654911 0.9932984836 0 -0.6906507464 2.2283252338 -1.5641989288 0 -1.0137070202 1.3013513248 -1.6562126853 0 -1.2872734194 2.6421327042 -0.9285800441