Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF16 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9893,-2.1995,-.6299;-.42,-1.6082,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212856/Gau-31180.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212856/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF16 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.9804 0.9585 1.7325 1.7434 0.9716 0.9819 1.6106 0.999 0.9948 0.9591 1.6613 0.9667 0.9619 2.0272 2.0496 0.9572 0.9711 0.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 10 12 9 5 4 4 8 9 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 10 13 15 15 15 16 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 17 14 8 16 16 15 6 10 18 10 18 18 105.5672 102.2515 111.8024 102.3756 114.9076 105.8976 104.351 96.981 89.6596 162.3741 106.7804 106.297 101.68 101.6283 145.3795 106.6694 96.5119 125.7283 97.4847 106.7942 119.7495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 1 1 7 7 1 1 7 7 2 5 6 8 2 5 6 8 17 13 17 15 17 13 17 15 4 7 5 1 4 7 5 1 -1 -1 -1 -1 -2 -2 -2 -2 167.4814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.6259 173.9163 169.4027 175.4614 188.1696 184.472 175.1025 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 2 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 12 16 10 12 9 9 9 4 8 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 15 15 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 10 10 16 16 17 17 17 16 16 14 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 17 17 15 15 2 6 18 9 9 173.3022 -75.8277 -175.1534 -76.7524 56.6669 -60.695 37.706 171.1253 -62.2262 42.2177 56.1133 160.5571 75.6474 -22.0503 -145.8377 -37.2293 -134.9269 101.2856 54.5353 -36.9058 57.9803 -46.4374 -59.2337 48.596 162.8477 34.3473 -75.231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 299.2131000514 18 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= 204 RedAO= T EigKep= 4.45D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 27 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00112 0.00295 0.00395 0.00621 0.00879 0.01047 0.01061 0.01493 0.01535 0.01869 0.02300 0.02605 0.02897 0.03469 0.04313 0.04705 0.05272 0.05730 0.06102 0.06557 0.07281 0.07664 0.07960 0.08706 0.09495 0.09745 0.10473 0.11329 0.12800 0.13270 0.16037 0.16450 0.21734 0.23471 0.45872 0.47732 0.49368 0.50407 0.51597 0.53058 0.53384 0.54894 0.55726 0.55834 0.56035 0.56592 3.48583 -1.28478030e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.85409 1.81632 3.33740 3.37233 1.83675 1.85795 3.15389 1.87976 1.87583 1.81600 3.22328 1.83467 1.83081 3.73148 3.79160 1.81656 1.84450 1.81743 1.85980 1.85777 2.15880 1.81271 2.17099 1.86800 1.81844 1.74286 1.55075 2.81371 1.86754 1.91198 1.77014 1.77322 2.53065 1.85331 1.63474 2.21895 1.74928 1.86546 2.08041 2.88267 2.94446 2.98879 2.97459 3.11633 3.30814 3.26291 2.97177 -2.97525 -0.87492 2.74788 -1.78146 0.50898 -1.22661 0.52724 2.81768 -1.09384 0.73205 1.19847 3.02437 1.24000 -0.41394 -2.57875 -0.84991 -2.50386 1.61452 1.04252 -0.55123 1.08410 -0.73458 -1.13157 0.73911 2.76426 0.60578 -1.36559 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00010 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00014 -0.00029 -0.00007 -0.00005 0.00014 -0.00007 0.00001 -0.00001 -0.00035 -0.00006 -0.00001 -0.00082 0.00055 -0.00004 0.00007 -0.00003 -0.00006 -0.00005 0.00004 0.00022 -0.00038 -0.00002 0.00002 -0.00014 -0.00036 0.00005 0.00011 0.00017 0.00018 0.00006 0.00017 -0.00030 -0.00001 -0.00002 0.00015 0.00013 0.00005 0.00007 -0.00000 -0.00012 -0.00061 -0.00022 -0.00021 0.00028 0.00037 -0.00042 -0.00047 -0.00045 -0.00032 -0.00034 -0.00052 -0.00039 -0.00041 -0.00039 -0.00016 -0.00096 -0.00073 0.00060 0.00065 0.00053 0.00070 0.00075 0.00063 -0.00027 0.00014 0.00020 0.00025 -0.00001 -0.00031 -0.00002 -0.00021 -0.00047 0.00002 0.00001 -0.00008 -0.00014 0.00002 0.00002 0.00015 -0.00002 0.00002 0.00001 -0.00015 -0.00001 -0.00001 0.00032 0.00024 0.00001 -0.00003 0.00000 -0.00005 0.00016 0.00001 -0.00000 0.00008 -0.00004 0.00002 -0.00011 -0.00003 -0.00005 -0.00002 0.00014 -0.00006 0.00009 0.00016 -0.00012 -0.00001 -0.00015 0.00014 0.00005 0.00013 -0.00009 -0.00005 -0.00008 0.00000 -0.00015 -0.00032 0.00006 0.00005 -0.00011 0.00007 -0.00016 -0.00004 -0.00001 -0.00012 0.00001 0.00004 -0.00013 -0.00012 -0.00005 -0.00005 0.00002 0.00003 -0.00021 0.00005 0.00006 -0.00018 -0.00009 -0.00004 -0.00009 -0.00010 0.00021 0.00010 0.00033 0.00025 0.00009 0.00004 -0.00001 -0.00022 -0.00043 -0.00005 -0.00003 0.00029 -0.00009 0.00003 -0.00001 -0.00051 -0.00006 -0.00001 -0.00050 0.00080 -0.00003 0.00004 -0.00003 -0.00011 0.00010 0.00005 0.00022 -0.00031 -0.00006 0.00004 -0.00025 -0.00039 0.00000 0.00009 0.00031 0.00012 0.00014 0.00033 -0.00042 -0.00003 -0.00017 0.00029 0.00018 0.00019 -0.00002 -0.00006 -0.00020 -0.00061 -0.00037 -0.00052 0.00035 0.00042 -0.00053 -0.00040 -0.00061 -0.00036 -0.00035 -0.00063 -0.00038 -0.00037 -0.00052 -0.00028 -0.00101 -0.00078 0.00062 0.00068 0.00032 0.00075 0.00081 0.00045 -0.00036 0.00010 0.00011 0.00015 0.00020 -0.00021 0.00031 0.00004 -0.00037 1.85412 1.81630 3.33718 3.37190 1.83670 1.85792 3.15418 1.87967 1.87586 1.81600 3.22277 1.83461 1.83080 3.73098 3.79240 1.81653 1.84455 1.81739 1.85968 1.85787 2.15885 1.81293 2.17069 1.86794 1.81848 1.74261 1.55036 2.81371 1.86763 1.91229 1.77026 1.77336 2.53098 1.85289 1.63472 2.21878 1.74958 1.86564 2.08060 2.88266 2.94440 2.98859 2.97399 3.11595 3.30762 3.26325 2.97219 -2.97578 -0.87532 2.74727 -1.78182 0.50863 -1.22724 0.52686 2.81731 -1.09436 0.73177 1.19746 3.02359 1.24062 -0.41326 -2.57844 -0.84916 -2.50305 1.61497 1.04216 -0.55112 1.08421 -0.73444 -1.13137 0.73890 2.76457 0.60582 -1.36596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.001183 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.839636e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.9811 0.9612 1.7661 1.7846 0.972 0.9832 1.669 0.9947 0.9926 0.961 1.7057 0.9709 0.9688 1.9746 2.0064 0.9613 0.9761 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 10 10 12 9 5 4 4 8 9 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 10 13 15 15 15 16 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 17 14 8 16 16 15 6 10 18 10 18 18 106.5584 106.4423 123.69 103.8608 124.3887 107.0284 104.1889 99.8588 88.8512 161.2138 107.0022 109.5484 101.4215 101.598 144.9958 106.1869 93.6638 127.1365 100.2266 106.8828 119.1989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 1 1 7 7 1 1 7 2 5 6 8 2 5 6 17 13 17 15 17 13 17 4 7 5 1 4 7 5 -1 -1 -1 -1 -2 -2 -2 165.1651 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.705 171.2453 170.4316 178.5523 189.5427 186.9508 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 2 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 12 16 10 12 9 9 9 4 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 15 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 10 10 16 16 17 17 17 16 14 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 17 17 15 15 2 6 18 9 -170.4692 -50.1292 157.4421 -102.07 29.1627 -70.2794 30.2084 161.4411 -62.6726 41.9435 68.6672 173.2834 71.0468 -23.717 -147.7516 -48.6965 -143.4604 92.505 59.7321 -31.5829 62.1144 -42.0886 -64.8339 42.3478 158.3804 34.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0148834493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9893,-2.1995,-.6299;-.42,-1.6083,-1.1661;-.5296,-3.04,-.5982;-.6322,.9895,1.5071;-.9917,-1.4088,.9116;.1605,.493,-1.6995;-.6214,1.8655,-1.3847;-.4965,1.9615,-.4025;2.0204,-.0191,.8653;1.7636,-.1787,-.0529;-1.5693,1.8321,-1.527;1.4495,-.6,1.377;-.8475,-.9127,1.7466;-1.4371,-1.2918,2.3985;-.1822,1.8016,1.2209;.747,1.5193,1.2135;.6544,-.3729,-1.7654;1.0925,-.3776,-2.6178; 0.000000 0.980438 0.000000 0.958502 1.544145 0.000000 3.855432 3.733599 4.547482 0.000000 1.732455 2.164149 2.270158 2.497179 0.000000 3.117024 2.244279 3.764454 3.340277 3.429632 0.000000 4.150805 3.486417 4.968940 3.021587 4.016334 1.610617 0.000000 4.196264 3.651327 5.005404 2.147015 3.651156 2.066506 0.994781 0.000000 4.006033 3.550730 4.215432 2.909576 3.317580 3.209340 3.948814 3.444535 0.000000 3.463409 2.837437 3.707149 3.088364 3.167809 2.394272 3.411792 3.132170 0.966666 0.000000 4.170757 3.645169 5.067635 3.285395 4.096807 2.194316 0.959072 1.559513 4.694224 4.162224 0.000000 3.540301 3.313437 3.710981 2.622376 2.613462 3.510116 4.241896 3.676191 0.961875 1.523343 4.843636 0.000000 2.706239 3.025003 3.181863 1.929335 0.981909 3.855925 4.192219 3.605973 3.130580 3.254991 4.332619 2.347507 0.000000 3.193091 3.720399 3.586077 2.578121 1.556608 4.746749 4.994615 4.394763 3.990591 4.182409 5.018533 3.139177 0.957182 0.000000 4.481785 4.169185 5.183734 0.971583 3.325369 3.218551 2.643171 1.661274 2.879740 3.054525 3.078323 2.907640 2.843754 3.539872 0.000000 4.499209 4.099575 5.069438 1.506333 3.418812 3.143768 2.956866 2.086439 2.027239 2.349573 3.601840 2.238689 2.956636 3.751886 0.971106 0.000000 2.706963 1.743420 3.142847 3.771091 3.308949 0.999027 2.604380 2.937959 2.985309 2.049640 3.140617 3.249388 3.857685 4.749428 3.787734 3.530370 0.000000 3.406615 2.430939 3.714592 4.675343 4.226580 1.571586 3.080484 3.592235 3.622403 2.658766 3.627359 4.016881 4.806087 5.691937 4.594573 4.289203 0.958401 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.2765,.7849,-.6006;1.5691,1.2675,-.1233;3.0332,.7896,-.0122;-.7859,-1.5483,-.8052;1.5962,-.8002,-.7615;-.6276,1.6569,.1217;-1.8348,1.2845,-.8772;-1.8868,.2949,-.7893;-.2564,-.9277,1.9877;-.1167,.0056,1.7785;-1.6598,1.457,-1.8043;.4395,-1.3864,1.5076;1.1377,-1.6673,-.716;1.6467,-2.2774,-1.2498;-1.676,-1.3248,-.4862;-1.5466,-1.3286,.4763;.1425,1.7594,.7499;.0229,2.597,1.2002; 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0.000000 0.981141 0.000000 0.961154 1.556909 0.000000 3.816881 3.760614 4.700734 0.000000 1.766078 2.250019 2.434342 2.546459 0.000000 3.126411 2.272411 3.827152 3.469622 3.612539 0.000000 4.149735 3.534701 5.011288 3.120806 4.208968 1.668969 0.000000 4.146603 3.662382 5.063406 2.227897 3.787319 2.136485 0.992645 0.000000 3.915734 3.469161 4.457749 2.859733 3.200352 3.197992 3.934236 3.453403 0.000000 3.396895 2.769120 3.923863 3.112799 3.127470 2.392472 3.433753 3.182262 0.970867 0.000000 4.384421 3.894652 5.255309 3.517812 4.527491 2.349614 0.960987 1.570841 4.779926 4.287924 0.000000 3.425324 3.214315 3.954611 2.535718 2.426131 3.500502 4.215932 3.659085 0.968823 1.530464 4.946793 0.000000 2.728485 3.073644 3.386367 1.995065 0.983186 4.002565 4.368378 3.743654 2.940281 3.157880 4.745473 2.086251 0.000000 3.269313 3.806549 3.786409 2.670721 1.563151 4.936928 5.247676 4.594161 3.743176 4.048434 5.545676 2.823544 0.961283 0.000000 4.403849 4.148610 5.301840 0.971965 3.357602 3.286618 2.680588 1.705684 2.830063 3.061561 3.190757 2.834633 2.879312 3.608471 0.000000 4.414034 4.053137 5.230699 1.507701 3.408373 3.174644 2.969091 2.128730 1.974615 2.344819 3.687815 2.181974 2.919805 3.713919 0.976069 0.000000 2.744318 1.784560 3.264808 3.852575 3.442707 0.994725 2.652097 2.984856 2.942234 2.006428 3.314436 3.216654 3.933468 4.846378 3.810308 3.514977 0.000000 3.466351 2.486341 3.818495 4.763985 4.356641 1.571650 3.152763 3.661648 3.579798 2.614086 3.791861 3.986708 4.871789 5.775840 4.628826 4.278035 0.961740 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8215,1.4636,-.71;1.0585,1.7122,-.1456;2.5617,2.0063,-.4245;-.2327,-1.7507,-.841;1.8593,-.3017,-.7503;-1.1684,1.4232,.2026;-2.2437,.6355,-.8018;-1.9277,-.3055,-.7972;.156,-.9567,1.8787;-.0199,-.0131,1.7329;-2.4043,.8739,-1.7187;.9312,-1.1417,1.3279;1.6875,-1.2599,-.6128;2.4339,-1.7359,-.9875;-1.1405,-1.7883,-.4956;-.9836,-1.7351,.4664;-.4445,1.7206,.8166;-.7989,2.4501,1.3336; 1.6096155 1.4752192 1.1486186 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 5.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.37768600e+00 7.08764306e-01 -4.60500278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002485453 0.001560601 0.001817416 0.001829548 0.000569232 -0.002015336 0.001067392 -0.003710774 -0.000745404 -0.001250677 -0.002536555 0.001515871 -0.001381180 -0.002115594 -0.001673638 0.000129648 0.000827493 -0.001269370 0.001054356 0.000114476 -0.000943519 -0.001018960 0.001078680 0.000894117 0.001627684 0.004048927 0.001189818 -0.000960725 -0.001592400 -0.004283551 -0.003055803 0.001284672 -0.000996220 -0.002825930 -0.003006654 0.002442083 0.004018427 0.004818163 -0.000088329 -0.002375995 -0.001652999 0.002973829 -0.000487409 0.001859093 -0.000341944 0.003529741 -0.000295864 0.001005506 0.000885563 -0.000921011 0.003637774 0.001699774 -0.000329485 -0.003119103 0.004818163 0.002111313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842390665127 -458.842392655479 -0.000001990352 -458.842392664014 -0.000000008536 -458.842392677619 -0.000000013605 -458.842392678773 -0.000000001154 -458.842392678799 -0.000000000026 -458.842392678810 -0.000000000010 -458.842392679 7 4.573784883240e+02 -1.682154539339e+03 4.675847441769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT5248.500S Fri Sep 30 02:20:15 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.647131 0.388794 0.262488 0.357809 0.411262 0.442613 -0.688705 0.427120 -0.596868 0.346559 0.266290 0.285406 -0.744944 0.299375 -0.656615 0.322428 -0.772383 0.296501 -0.00000 -19.14537 -19.14053 -19.13819 -19.12853 -19.11298 -19.10758 -1.04077 -1.03092 -1.02295 -1.01518 -1.00343 -0.99264 -0.56755 -0.55799 -0.54835 -0.53927 -0.51845 -0.51505 -0.44620 -0.43325 -0.40446 -0.39819 -0.38872 -0.36684 -0.34354 -0.33970 -0.33100 -0.32843 -0.31312 -0.29871 -0.00631 0.02552 0.03598 0.04951 0.07479 0.09591 0.11267 0.11414 0.11917 0.13075 0.14011 0.15127 0.15358 0.17116 0.17823 0.18189 0.19211 0.20273 0.21081 0.22691 0.23021 0.23281 0.23869 0.24927 0.25185 0.26102 0.26689 0.27700 0.28594 0.28879 0.30539 0.34277 0.36573 0.41355 0.44080 0.45309 0.48576 0.49710 0.50496 0.51993 0.54442 0.54963 0.55774 0.58064 0.59216 0.61074 0.61949 0.63541 0.90907 0.92223 0.93218 0.96823 0.97576 0.98010 0.99179 1.00088 1.01192 1.02386 1.03772 1.04431 1.05498 1.06304 1.07560 1.08102 1.09094 1.10526 1.19420 1.22523 1.25159 1.26319 1.27502 1.29197 1.32074 1.32226 1.36219 1.36788 1.37445 1.39239 1.41135 1.42558 1.46095 1.47940 1.49601 1.51888 1.57731 1.58906 1.60167 1.62800 1.64319 1.67110 1.69048 1.71763 1.76500 1.78150 1.82503 1.84572 2.00495 2.01258 2.02493 2.03016 2.10648 2.16913 2.20061 2.25851 2.30045 2.30367 2.31545 2.38412 2.44413 2.45360 2.48381 2.49696 2.58372 2.61914 2.65201 2.68169 2.70204 2.73893 2.75619 2.83296 3.06024 3.07539 3.09819 3.10772 3.12581 3.13017 3.13634 3.14339 3.15487 3.17117 3.17631 3.20752 3.28700 3.29971 3.31213 3.31499 3.35414 3.38903 3.65514 3.68075 3.68831 3.70697 3.72516 3.78728 3.88084 3.88494 3.89393 3.90844 3.92555 3.93560 4.94582 4.97422 4.98536 5.00447 5.02143 5.05295 5.35746 5.37061 5.38802 5.41117 5.42814 5.46520 5.62777 5.63448 5.64298 5.65537 5.67505 5.69412 49.85046 49.87577 49.89431 49.90700 49.92104 49.93997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.652814 0.381231 0.273100 0.342496 0.401322 0.424001 -0.689218 0.411978 -0.613361 0.344324 0.273002 0.305426 -0.739337 0.300584 -0.635303 0.318755 -0.743356 0.297169 -0.00000 1.08090429e+00 1.35878205e+00 -5.98841822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7474 3.4537 -1.5221 4.6683 -34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092 3.4539 1.4487 -4.9026 -4.8383 -0.0984 5.9092 41.4839 28.3456 -20.9335 15.9386 7.7829 -10.1518 -11.5217 12.2471 7.5093 9.0385 -514.1820 -463.4489 -312.0716 1.7400 -10.0569 -30.9154 29.9496 15.5976 31.8603 -133.4353 -114.6173 -125.9556 4.3685 -18.9854 -26.0109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.8423927 3.316E-9 1.794E-5 -4.1982846,0.0608886,4.137396,-1.3049708,-4.17617,-2.4998782 C01 [X(H12O6)] -0.7904715 -1.4510242 -0.8018341 -0.000011551 -0.000000384 0.000024999 0.000014695 0.000011469 -0.000039476 0.000007920 0.000012294 -0.000006257 -0.000001192 0.000012667 0.000007621 0.000011200 0.000007468 0.000009984 0.000002040 -0.000054869 -0.000011064 -0.000001977 -0.000004252 0.000003095 0.000002443 0.000027869 0.000027548 -0.000025598 -0.000011302 -0.000010251 0.000017205 0.000002233 0.000023060 0.000001211 -0.000001742 0.000006173 0.000012163 0.000009814 -0.000007255 -0.000008241 -0.000009403 -0.000001550 0.000006038 0.000012934 -0.000009403 -0.000013515 -0.000022475 -0.000032951 0.000002505 -0.000023360 0.000003997 -0.000005651 0.000058177 -0.000000189 -0.000009693 -0.000027138 0.000011920 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9843,-2.1584,-.5943;-.3685,-1.6238,-1.1399;-.8083,-3.0794,-.8054;-.6991,.9921,1.5414;-.907,-1.496,1.041;.2085,.4823,-1.7684;-.633,1.8875,-1.4475;-.5938,1.9676,-.4588;1.9105,.0152,.8984;1.7178,-.1777,-.0333;-1.5447,2.0454,-1.7067;1.3027,-.557,1.3901;-.6884,-.9792,1.8483;-1.0987,-1.431,2.591;-.2673,1.796,1.2065;.6694,1.522,1.1956;.7291,-.3653,-1.7692;1.2261,-.387,-2.5922; Gaussian 16 GINC-CIBELES20 LAMSABHI Optimization 6Agua-solo CONF16 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9843,-2.1584,-.5943;-.3684,-1.6238,-1.1399;-.8083,-3.0794,-.8054;-.6991,.9921,1.5414;-.907,-1.496,1.041;.2085,.4823,-1.7684;-.633,1.8875,-1.4475;-.5938,1.9676,-.4588;1.9105,.0152,.8984;1.7178,-.1777,-.0333;-1.5447,2.0454,-1.7067;1.3027,-.557,1.3901;-.6884,-.9792,1.8483;-1.0987,-1.431,2.591;-.2673,1.796,1.2065;.6694,1.522,1.1956;.7291,-.3653,-1.7692;1.2261,-.387,-2.5922; Optimization 6Agua-solo CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 6 6 7 7 8 9 9 9 10 13 15 17 2 3 5 17 15 13 7 17 8 11 15 10 12 16 17 14 16 18 0.9811 0.9612 1.7661 1.7846 0.972 0.9832 1.669 0.9947 0.9926 0.961 1.7057 0.9709 0.9688 1.9746 2.0064 0.9613 0.9761 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 10 12 9 5 4 4 8 9 2 2 2 6 6 10 1 1 1 7 7 7 9 9 9 10 13 15 15 15 16 17 17 17 17 17 17 3 5 5 8 11 11 12 16 16 17 14 8 16 16 15 6 10 18 10 18 18 106.5584 106.4423 123.69 103.8608 124.3887 107.0284 104.1889 99.8588 88.8512 161.2138 107.0022 109.5484 101.4215 101.598 144.9958 106.1869 93.6638 127.1365 100.2266 106.8828 119.1989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 1 1 7 7 1 1 7 7 2 5 6 8 2 5 6 8 17 13 17 15 17 13 17 15 4 7 5 1 4 7 5 1 -1 -1 -1 -1 -2 -2 -2 -2 165.1651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.705 171.2453 170.4316 178.5523 189.5427 186.9508 170.27 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 2 3 3 3 3 5 5 5 6 6 11 11 8 8 8 11 11 11 12 16 10 12 9 9 9 4 8 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 15 15 13 13 17 17 17 17 17 17 15 15 15 15 17 17 17 17 17 17 10 10 16 16 17 17 17 16 16 14 14 6 10 18 6 10 18 4 16 4 16 2 10 18 2 10 18 17 17 15 15 2 6 18 9 9 -170.4692 -50.1292 157.4421 -102.07 29.1627 -70.2794 30.2084 161.4411 -62.6726 41.9435 68.6672 173.2834 71.0468 -23.717 -147.7516 -48.6965 -143.4604 92.505 59.7321 -31.5829 62.1144 -42.0886 -64.8339 42.3478 158.3804 34.7085 -78.2423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00054 0.00083 0.00188 0.00238 0.00326 0.00379 0.00438 0.00481 0.00672 0.00829 0.00918 0.01304 0.01443 0.01486 0.01495 0.01580 0.01867 0.01971 0.02017 0.02166 0.02264 0.02584 0.02751 0.02981 0.03240 0.03638 0.05373 0.06089 0.07182 0.08142 0.08748 0.12827 0.13916 0.15107 0.41558 0.42327 0.46506 0.47055 0.47472 0.49529 0.50215 0.50757 0.54117 0.54284 0.54325 0.54333 1.26092 Angle between quadratic step and forces= 74.61 degrees. 1 2 3 0.00105641 0.00000151 0.00000000 0.00000122 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 1.85409 1.81632 3.33740 3.37233 1.83675 1.85795 3.15389 1.87976 1.87583 1.81600 3.22328 1.83467 1.83081 3.73148 3.79160 1.81656 1.84450 1.81743 1.85980 1.85777 2.15880 1.81271 2.17099 1.86800 1.81844 1.74286 1.55075 2.81371 1.86754 1.91198 1.77014 1.77322 2.53065 1.85331 1.63474 2.21895 1.74928 1.86546 2.08041 2.88267 2.94446 2.98879 2.97459 3.11633 3.30814 3.26291 2.97177 -2.97525 -0.87492 2.74788 -1.78146 0.50898 -1.22661 0.52724 2.81768 -1.09384 0.73205 1.19847 3.02437 1.24000 -0.41394 -2.57875 -0.84991 -2.50386 1.61452 1.04252 -0.55123 1.08410 -0.73458 -1.13157 0.73911 2.76426 0.60578 -1.36559 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00010 -0.00003 -0.00002 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 0.00003 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 0.00013 -0.00001 -0.00016 -0.00146 -0.00007 -0.00002 0.00040 -0.00010 0.00011 -0.00001 -0.00117 -0.00007 -0.00002 -0.00345 0.00113 -0.00003 0.00012 -0.00003 -0.00014 0.00052 -0.00009 -0.00002 -0.00008 -0.00008 0.00019 0.00014 0.00005 -0.00137 0.00007 0.00097 -0.00007 0.00044 0.00249 -0.00072 -0.00005 -0.00174 0.00105 0.00029 0.00162 0.00038 -0.00013 -0.00057 -0.00061 -0.00075 -0.00013 0.00051 0.00032 -0.00029 0.00001 -0.00121 -0.00019 0.00070 -0.00117 -0.00014 0.00075 -0.00225 -0.00198 -0.00264 -0.00237 0.00060 0.00057 -0.00191 0.00098 0.00095 -0.00153 0.00110 0.00098 0.00022 0.00002 0.00010 -0.00052 0.00135 0.00111 -0.00004 0.00013 -0.00001 -0.00016 -0.00146 -0.00007 -0.00002 0.00040 -0.00010 0.00011 -0.00001 -0.00117 -0.00007 -0.00002 -0.00345 0.00113 -0.00003 0.00012 -0.00003 -0.00014 0.00052 -0.00009 -0.00002 -0.00008 -0.00008 0.00019 0.00014 0.00005 -0.00137 0.00007 0.00097 -0.00007 0.00044 0.00249 -0.00072 -0.00004 -0.00174 0.00105 0.00029 0.00162 0.00038 -0.00013 -0.00057 -0.00061 -0.00075 -0.00013 0.00051 0.00032 -0.00029 0.00001 -0.00121 -0.00019 0.00070 -0.00117 -0.00014 0.00075 -0.00225 -0.00198 -0.00264 -0.00237 0.00060 0.00058 -0.00191 0.00098 0.00095 -0.00153 0.00110 0.00098 0.00022 0.00002 0.00010 -0.00052 0.00135 0.00111 -0.00004 1.85422 1.81631 3.33724 3.37087 1.83668 1.85793 3.15429 1.87966 1.87594 1.81600 3.22211 1.83460 1.83079 3.72803 3.79273 1.81653 1.84463 1.81739 1.85965 1.85829 2.15871 1.81269 2.17091 1.86791 1.81863 1.74300 1.55080 2.81234 1.86761 1.91295 1.77007 1.77366 2.53314 1.85259 1.63470 2.21721 1.75033 1.86575 2.08203 2.88305 2.94433 2.98823 2.97398 3.11558 3.30801 3.26342 2.97209 -2.97554 -0.87491 2.74667 -1.78165 0.50969 -1.22777 0.52709 2.81843 -1.09609 0.73007 1.19583 3.02199 1.24061 -0.41336 -2.58066 -0.84893 -2.50290 1.61298 1.04363 -0.55025 1.08433 -0.73457 -1.13147 0.73859 2.76561 0.60689 -1.36562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000020 0.004285 0.001056 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.015899e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3636078681 18 18 18 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) -0.0146937090 0.000000 0.981141 0.000000 0.961154 1.556909 0.000000 3.816881 3.760614 4.700734 0.000000 1.766078 2.250019 2.434342 2.546459 0.000000 3.126411 2.272411 3.827152 3.469622 3.612539 0.000000 4.149735 3.534701 5.011288 3.120806 4.208968 1.668969 0.000000 4.146603 3.662382 5.063406 2.227897 3.787319 2.136485 0.992645 0.000000 3.915734 3.469161 4.457749 2.859733 3.200352 3.197992 3.934236 3.453403 0.000000 3.396895 2.769120 3.923863 3.112799 3.127470 2.392472 3.433753 3.182262 0.970867 0.000000 4.384421 3.894652 5.255309 3.517812 4.527491 2.349614 0.960987 1.570841 4.779926 4.287924 0.000000 3.425324 3.214315 3.954611 2.535718 2.426131 3.500502 4.215932 3.659085 0.968823 1.530464 4.946793 0.000000 2.728485 3.073644 3.386367 1.995065 0.983186 4.002565 4.368378 3.743654 2.940281 3.157880 4.745473 2.086251 0.000000 3.269313 3.806549 3.786409 2.670721 1.563151 4.936928 5.247676 4.594161 3.743176 4.048434 5.545676 2.823544 0.961283 0.000000 4.403849 4.148610 5.301840 0.971965 3.357602 3.286618 2.680588 1.705684 2.830063 3.061561 3.190757 2.834633 2.879312 3.608471 0.000000 4.414034 4.053137 5.230699 1.507701 3.408373 3.174644 2.969091 2.128730 1.974615 2.344819 3.687815 2.181974 2.919805 3.713919 0.976069 0.000000 2.744318 1.784560 3.264808 3.852575 3.442707 0.994725 2.652097 2.984856 2.942234 2.006428 3.314436 3.216654 3.933468 4.846378 3.810308 3.514977 0.000000 3.466351 2.486341 3.818495 4.763985 4.356641 1.571650 3.152763 3.661648 3.579798 2.614086 3.791861 3.986708 4.871789 5.775840 4.628826 4.278035 0.961740 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8215,1.4636,-.71;1.0585,1.7122,-.1456;2.5617,2.0063,-.4245;-.2327,-1.7507,-.841;1.8593,-.3017,-.7503;-1.1684,1.4232,.2026;-2.2437,.6355,-.8018;-1.9277,-.3055,-.7972;.156,-.9567,1.8787;-.0199,-.0131,1.7329;-2.4043,.8739,-1.7187;.9312,-1.1417,1.3279;1.6875,-1.2599,-.6128;2.4339,-1.7359,-.9875;-1.1405,-1.7883,-.4956;-.9836,-1.7351,.4664;-.4445,1.7206,.8166;-.7989,2.4501,1.3336; 1.6096155 1.4752192 1.1486186 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= 204 RedAO= T EigKep= 5.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842392678810 -458.842392679 1 4.573784917682e+02 -1.682154542502e+03 4.675847438959e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.60D+01 1.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.42D+00 2.17D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.32D-02 1.47D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.61D-05 9.02D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.96D-08 1.97D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.44D-11 5.49D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.20D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.695 -0.843 54.263 0.682 1.200 49.393 61.578 -1.364 62.423 -0.248 1.868 59.234 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1355.600S Fri Sep 30 02:23:18 2022 -19.14537 -19.14053 -19.13819 -19.12853 -19.11298 -19.10758 -1.04077 -1.03092 -1.02295 -1.01518 -1.00343 -0.99264 -0.56755 -0.55799 -0.54835 -0.53927 -0.51845 -0.51505 -0.44620 -0.43325 -0.40446 -0.39819 -0.38872 -0.36684 -0.34354 -0.33970 -0.33100 -0.32843 -0.31312 -0.29871 -0.00631 0.02552 0.03598 0.04951 0.07479 0.09591 0.11267 0.11414 0.11917 0.13075 0.14011 0.15127 0.15358 0.17116 0.17823 0.18189 0.19211 0.20273 0.21081 0.22691 0.23021 0.23281 0.23869 0.24927 0.25185 0.26102 0.26689 0.27700 0.28594 0.28879 0.30539 0.34277 0.36573 0.41355 0.44080 0.45309 0.48576 0.49710 0.50496 0.51993 0.54442 0.54963 0.55774 0.58064 0.59216 0.61074 0.61949 0.63541 0.90907 0.92223 0.93218 0.96823 0.97576 0.98010 0.99179 1.00088 1.01192 1.02386 1.03772 1.04431 1.05498 1.06304 1.07560 1.08102 1.09094 1.10526 1.19420 1.22523 1.25159 1.26319 1.27502 1.29197 1.32074 1.32226 1.36219 1.36788 1.37445 1.39239 1.41135 1.42558 1.46095 1.47940 1.49601 1.51888 1.57731 1.58906 1.60167 1.62800 1.64319 1.67110 1.69048 1.71763 1.76500 1.78150 1.82503 1.84572 2.00495 2.01258 2.02493 2.03016 2.10648 2.16913 2.20061 2.25851 2.30045 2.30367 2.31545 2.38412 2.44413 2.45360 2.48381 2.49696 2.58372 2.61914 2.65201 2.68169 2.70204 2.73893 2.75619 2.83296 3.06024 3.07539 3.09819 3.10772 3.12581 3.13017 3.13634 3.14339 3.15487 3.17117 3.17631 3.20752 3.28700 3.29971 3.31213 3.31499 3.35414 3.38903 3.65514 3.68075 3.68831 3.70697 3.72516 3.78728 3.88084 3.88494 3.89393 3.90844 3.92555 3.93560 4.94582 4.97422 4.98536 5.00447 5.02143 5.05295 5.35746 5.37061 5.38802 5.41117 5.42814 5.46520 5.62777 5.63448 5.64298 5.65537 5.67505 5.69412 49.85046 49.87577 49.89431 49.90700 49.92104 49.93997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.652814 0.381231 0.273100 0.342496 0.401322 0.424001 -0.689218 0.411978 -0.613361 0.344324 0.273002 0.305426 -0.739337 0.300584 -0.635303 0.318755 -0.743356 0.297169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.001518 -0.004238 0.036390 -0.037431 0.025948 -0.022186 0.00000 1.08090440e+00 1.35878222e+00 -5.98841931e-01 5.36952353e+01 -8.43068255e-01 5.42629457e+01 6.81970051e-01 1.19968000e+00 4.93930415e+01 -4.3281 -0.0012 0.0005 0.0009 1.0469 4.3613 43.0889 55.3545 73.8759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0873 55.3545 73.8753 87.1210 113.1023 148.4547 173.7213 206.8673 211.8554 231.0031 246.2509 257.6188 259.8691 282.5413 300.1762 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9843,-2.1584,-.5943;-.3684,-1.6238,-1.1399;-.8083,-3.0794,-.8054;-.6991,.9921,1.5414;-.907,-1.496,1.041;.2085,.4823,-1.7684;-.633,1.8875,-1.4475;-.5938,1.9676,-.4588;1.9105,.0152,.8984;1.7178,-.1777,-.0333;-1.5447,2.0454,-1.7067;1.3027,-.557,1.3901;-.6884,-.9792,1.8483;-1.0987,-1.431,2.591;-.2673,1.796,1.2065;.6694,1.522,1.1956;.7291,-.3653,-1.7692;1.2261,-.387,-2.5922; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3636078681 18 18 18 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) -0.0146937090 0.000000 0.981141 0.000000 0.961154 1.556909 0.000000 3.816881 3.760614 4.700734 0.000000 1.766078 2.250019 2.434342 2.546459 0.000000 3.126411 2.272411 3.827152 3.469622 3.612539 0.000000 4.149735 3.534701 5.011288 3.120806 4.208968 1.668969 0.000000 4.146603 3.662382 5.063406 2.227897 3.787319 2.136485 0.992645 0.000000 3.915734 3.469161 4.457749 2.859733 3.200352 3.197992 3.934236 3.453403 0.000000 3.396895 2.769120 3.923863 3.112799 3.127470 2.392472 3.433753 3.182262 0.970867 0.000000 4.384421 3.894652 5.255309 3.517812 4.527491 2.349614 0.960987 1.570841 4.779926 4.287924 0.000000 3.425324 3.214315 3.954611 2.535718 2.426131 3.500502 4.215932 3.659085 0.968823 1.530464 4.946793 0.000000 2.728485 3.073644 3.386367 1.995065 0.983186 4.002565 4.368378 3.743654 2.940281 3.157880 4.745473 2.086251 0.000000 3.269313 3.806549 3.786409 2.670721 1.563151 4.936928 5.247676 4.594161 3.743176 4.048434 5.545676 2.823544 0.961283 0.000000 4.403849 4.148610 5.301840 0.971965 3.357602 3.286618 2.680588 1.705684 2.830063 3.061561 3.190757 2.834633 2.879312 3.608471 0.000000 4.414034 4.053137 5.230699 1.507701 3.408373 3.174644 2.969091 2.128730 1.974615 2.344819 3.687815 2.181974 2.919805 3.713919 0.976069 0.000000 2.744318 1.784560 3.264808 3.852575 3.442707 0.994725 2.652097 2.984856 2.942234 2.006428 3.314436 3.216654 3.933468 4.846378 3.810308 3.514977 0.000000 3.466351 2.486341 3.818495 4.763985 4.356641 1.571650 3.152763 3.661648 3.579798 2.614086 3.791861 3.986708 4.871789 5.775840 4.628826 4.278035 0.961740 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8215,1.4636,-.71;1.0585,1.7122,-.1456;2.5617,2.0063,-.4245;-.2327,-1.7507,-.841;1.8593,-.3017,-.7503;-1.1684,1.4232,.2026;-2.2437,.6355,-.8018;-1.9277,-.3055,-.7972;.156,-.9567,1.8787;-.0199,-.0131,1.7329;-2.4043,.8739,-1.7187;.9312,-1.1417,1.3279;1.6875,-1.2599,-.6128;2.4339,-1.7359,-.9875;-1.1405,-1.7883,-.4956;-.9836,-1.7351,.4664;-.4445,1.7206,.8166;-.7989,2.4501,1.3336; 1.6096155 1.4752192 1.1486186 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= 204 RedAO= T EigKep= 5.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842392678813 -458.842392679 1 4.573784865324e+02 -1.682154540769e+03 4.675847473989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT32.100S Fri Sep 30 02:23:23 2022 -19.14537 -19.14053 -19.13819 -19.12853 -19.11298 -19.10758 -1.04077 -1.03092 -1.02295 -1.01518 -1.00343 -0.99264 -0.56755 -0.55799 -0.54835 -0.53927 -0.51845 -0.51505 -0.44620 -0.43325 -0.40446 -0.39819 -0.38872 -0.36684 -0.34354 -0.33970 -0.33100 -0.32843 -0.31312 -0.29871 -0.00631 0.02552 0.03598 0.04951 0.07479 0.09591 0.11267 0.11414 0.11917 0.13075 0.14011 0.15127 0.15358 0.17116 0.17823 0.18189 0.19211 0.20273 0.21081 0.22691 0.23021 0.23281 0.23869 0.24927 0.25185 0.26102 0.26689 0.27700 0.28594 0.28879 0.30539 0.34277 0.36573 0.41355 0.44080 0.45309 0.48576 0.49710 0.50496 0.51993 0.54442 0.54963 0.55774 0.58064 0.59216 0.61074 0.61949 0.63541 0.90907 0.92223 0.93218 0.96823 0.97576 0.98010 0.99179 1.00088 1.01192 1.02386 1.03772 1.04431 1.05498 1.06304 1.07560 1.08102 1.09094 1.10526 1.19420 1.22523 1.25159 1.26319 1.27502 1.29197 1.32074 1.32226 1.36219 1.36788 1.37445 1.39239 1.41135 1.42558 1.46095 1.47940 1.49601 1.51888 1.57731 1.58906 1.60167 1.62800 1.64319 1.67110 1.69048 1.71763 1.76500 1.78150 1.82503 1.84572 2.00495 2.01258 2.02493 2.03016 2.10648 2.16913 2.20061 2.25851 2.30045 2.30367 2.31545 2.38412 2.44413 2.45360 2.48381 2.49696 2.58372 2.61914 2.65201 2.68169 2.70204 2.73893 2.75619 2.83296 3.06024 3.07539 3.09819 3.10772 3.12581 3.13017 3.13634 3.14339 3.15487 3.17117 3.17631 3.20752 3.28700 3.29971 3.31213 3.31499 3.35414 3.38903 3.65514 3.68075 3.68831 3.70697 3.72516 3.78728 3.88084 3.88494 3.89393 3.90844 3.92555 3.93560 4.94582 4.97422 4.98536 5.00447 5.02143 5.05295 5.35746 5.37061 5.38802 5.41117 5.42814 5.46520 5.62777 5.63448 5.64298 5.65537 5.67505 5.69412 49.85046 49.87577 49.89431 49.90700 49.92104 49.93997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.652814 0.381231 0.273100 0.342496 0.401322 0.424001 -0.689218 0.411978 -0.613361 0.344324 0.273002 0.305426 -0.739336 0.300584 -0.635303 0.318755 -0.743357 0.297169 -0.00000 2.7474 3.4537 -1.5221 4.6683 -34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092 3.4539 1.4487 -4.9026 -4.8383 -0.0984 5.9092 41.4839 28.3456 -20.9335 15.9386 7.7829 -10.1518 -11.5217 12.2471 7.5093 9.0385 -514.1820 -463.4490 -312.0716 1.7401 -10.0569 -30.9154 29.9496 15.5976 31.8603 -133.4353 -114.6173 -125.9556 4.3685 -18.9854 -26.0109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8423927 RMSD=2.058e-09 Dipole=-0.7904714,-1.451024,-0.8018341 Quadrupole=-4.198284,0.0608879,4.1373961,-1.3049708,-4.1761695,-2.4998785 PG=C01 [X(H12O6)] 0 -0.9843184046 -2.1583697217 -0.5943471857 0 -0.3684500289 -1.6238490616 -1.1399028976 0 -0.8082898326 -3.0793948833 -0.8053991106 0 -0.6990851831 0.9921419251 1.5414198958 0 -0.9069509016 -1.4959917347 1.0409815104 0 0.2084777369 0.4823408181 -1.768369969 0 -0.6329522414 1.8874982144 -1.4474580293 0 -0.5938397142 1.9675815258 -0.4588219732 0 1.9105483392 0.0151780263 0.8984387372 0 1.7177507092 -0.177716481 -0.0333360123 0 -1.5447294237 2.045399005 -1.7067385683 0 1.3026929283 -0.5570043068 1.3901061886 0 -0.6883622814 -0.9791518314 1.8482922592 0 -1.0986574781 -1.4309840597 2.5909699623 0 -0.267329565 1.7959650452 1.2065003619 0 0.6694317498 1.5219747652 1.1955878163 0 0.7291016388 -0.365260393 -1.7691802089 0 1.2261413977 -0.3869604505 -2.592238198 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9843,-2.1584,-.5943;-.3684,-1.6238,-1.1399;-.8083,-3.0794,-.8054;-.6991,.9921,1.5414;-.907,-1.496,1.041;.2085,.4823,-1.7684;-.633,1.8875,-1.4475;-.5938,1.9676,-.4588;1.9105,.0152,.8984;1.7178,-.1777,-.0333;-1.5447,2.0454,-1.7067;1.3027,-.557,1.3901;-.6884,-.9792,1.8483;-1.0987,-1.431,2.591;-.2673,1.796,1.2065;.6694,1.522,1.1956;.7291,-.3653,-1.7692;1.2261,-.387,-2.5922; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3636078681 18 18 18 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) -0.0146937090 0.000000 0.981141 0.000000 0.961154 1.556909 0.000000 3.816881 3.760614 4.700734 0.000000 1.766078 2.250019 2.434342 2.546459 0.000000 3.126411 2.272411 3.827152 3.469622 3.612539 0.000000 4.149735 3.534701 5.011288 3.120806 4.208968 1.668969 0.000000 4.146603 3.662382 5.063406 2.227897 3.787319 2.136485 0.992645 0.000000 3.915734 3.469161 4.457749 2.859733 3.200352 3.197992 3.934236 3.453403 0.000000 3.396895 2.769120 3.923863 3.112799 3.127470 2.392472 3.433753 3.182262 0.970867 0.000000 4.384421 3.894652 5.255309 3.517812 4.527491 2.349614 0.960987 1.570841 4.779926 4.287924 0.000000 3.425324 3.214315 3.954611 2.535718 2.426131 3.500502 4.215932 3.659085 0.968823 1.530464 4.946793 0.000000 2.728485 3.073644 3.386367 1.995065 0.983186 4.002565 4.368378 3.743654 2.940281 3.157880 4.745473 2.086251 0.000000 3.269313 3.806549 3.786409 2.670721 1.563151 4.936928 5.247676 4.594161 3.743176 4.048434 5.545676 2.823544 0.961283 0.000000 4.403849 4.148610 5.301840 0.971965 3.357602 3.286618 2.680588 1.705684 2.830063 3.061561 3.190757 2.834633 2.879312 3.608471 0.000000 4.414034 4.053137 5.230699 1.507701 3.408373 3.174644 2.969091 2.128730 1.974615 2.344819 3.687815 2.181974 2.919805 3.713919 0.976069 0.000000 2.744318 1.784560 3.264808 3.852575 3.442707 0.994725 2.652097 2.984856 2.942234 2.006428 3.314436 3.216654 3.933468 4.846378 3.810308 3.514977 0.000000 3.466351 2.486341 3.818495 4.763985 4.356641 1.571650 3.152763 3.661648 3.579798 2.614086 3.791861 3.986708 4.871789 5.775840 4.628826 4.278035 0.961740 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8215,1.4636,-.71;1.0585,1.7122,-.1456;2.5617,2.0063,-.4245;-.2327,-1.7507,-.841;1.8593,-.3017,-.7503;-1.1684,1.4232,.2026;-2.2437,.6355,-.8018;-1.9277,-.3055,-.7972;.156,-.9567,1.8787;-.0199,-.0131,1.7329;-2.4043,.8739,-1.7187;.9312,-1.1417,1.3279;1.6875,-1.2599,-.6128;2.4339,-1.7359,-.9875;-1.1405,-1.7883,-.4956;-.9836,-1.7351,.4664;-.4445,1.7206,.8166;-.7989,2.4501,1.3336; 1.6096155 1.4752192 1.1486186 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= 204 RedAO= T EigKep= 5.20D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842392678813 -458.842392679 1 4.573784865324e+02 -1.682154540769e+03 4.675847473989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.1474 173.47 0.0291 0.000 30 31 0.69748 -458.579732201 2 Singlet-A 7.5428 164.37 0.0341 0.000 29 31 0.68848 3 Singlet-A 7.7613 159.75 0.0168 0.000 26 31 -0.10646 26 33 0.10109 27 31 0.57001 27 32 -0.13462 28 31 0.34248 4 Singlet-A 7.8821 157.30 0.0265 0.000 27 31 -0.34219 28 31 0.55736 28 32 0.15016 28 33 0.12360 5 Singlet-A 7.9966 155.05 0.0413 0.000 25 31 0.11381 26 31 0.59666 27 32 -0.12667 30 32 -0.25286 6 Singlet-A 8.0766 153.51 0.0094 0.000 26 31 0.24602 30 32 0.63470 7 Singlet-A 8.1609 151.92 0.1226 0.000 25 31 0.64197 25 32 0.13134 26 32 0.10201 30 32 0.13376 8 Singlet-A 8.3909 147.76 0.0197 0.000 29 32 0.20104 29 33 0.14270 30 33 0.62570 9 Singlet-A 8.4627 146.51 0.0088 0.000 28 31 0.11565 29 32 0.62206 30 33 -0.24537 10 Singlet-A 8.6236 143.77 0.0171 0.000 28 32 -0.19334 28 33 -0.20939 28 34 -0.16319 29 32 -0.19323 29 33 0.48278 29 34 0.12739 30 33 -0.14690 30 34 0.19098 11 Singlet-A 8.7286 142.04 0.0106 0.000 26 31 0.16650 26 32 0.13416 27 31 0.17793 27 32 0.48223 27 33 -0.12366 28 32 0.31739 30 34 0.17339 12 Singlet-A 8.7458 141.76 0.0095 0.000 24 31 0.16553 27 32 -0.20331 28 32 0.10790 28 33 0.16478 30 34 0.57301 30 35 -0.14868 13 Singlet-A 8.8296 140.42 0.0142 0.000 24 31 -0.12861 26 32 -0.10476 27 32 -0.19738 28 31 -0.14516 28 32 0.38649 28 33 0.22026 29 33 0.37867 30 34 -0.16789 14 Singlet-A 8.8983 139.33 0.0201 0.000 24 31 0.48079 25 31 0.10383 26 33 -0.15364 27 32 0.17041 27 33 0.25750 27 34 -0.12014 28 33 0.15218 29 33 0.14504 30 34 -0.13439 15 Singlet-A 8.9326 138.80 0.0339 0.000 24 31 0.11690 25 31 -0.14110 25 32 0.15559 26 32 0.34070 27 33 -0.28185 28 32 -0.23464 28 33 0.17369 28 34 0.22722 29 33 0.19983 29 34 -0.14433 16 Singlet-A 8.9717 138.20 0.0099 0.000 24 31 0.38505 25 32 -0.21586 26 31 0.12620 26 33 0.12413 27 32 -0.16760 27 33 -0.21550 27 34 0.15493 28 32 0.18314 28 33 -0.29354 29 34 0.10289 17 Singlet-A 9.0394 137.16 0.0115 0.000 25 32 0.20371 25 34 -0.11973 26 32 0.42629 26 33 -0.16855 27 32 -0.23167 27 33 0.26458 28 32 0.19389 28 33 -0.10024 28 34 -0.10595 29 34 0.11104 18 Singlet-A 9.1159 136.01 0.0029 0.000 24 31 0.12861 25 32 0.52636 25 34 -0.11512 26 32 -0.26738 26 33 0.14700 28 32 0.15147 28 33 -0.16324 19 Singlet-A 9.1684 135.23 0.0144 0.000 28 33 0.18574 29 34 0.56371 29 35 -0.10551 30 35 0.26951 20 Singlet-A 9.2022 134.73 0.0438 0.000 29 34 -0.26956 30 34 0.15132 30 35 0.60589 PT1370.600S Fri Sep 30 02:26:35 2022 -19.14537 -19.14053 -19.13819 -19.12853 -19.11298 -19.10758 -1.04077 -1.03092 -1.02295 -1.01518 -1.00343 -0.99264 -0.56755 -0.55799 -0.54835 -0.53927 -0.51845 -0.51505 -0.44620 -0.43325 -0.40446 -0.39819 -0.38872 -0.36684 -0.34354 -0.33970 -0.33100 -0.32843 -0.31312 -0.29871 -0.00631 0.02552 0.03598 0.04951 0.07479 0.09591 0.11267 0.11414 0.11917 0.13075 0.14011 0.15127 0.15358 0.17116 0.17823 0.18189 0.19211 0.20273 0.21081 0.22691 0.23021 0.23281 0.23869 0.24927 0.25185 0.26102 0.26689 0.27700 0.28594 0.28879 0.30539 0.34277 0.36573 0.41355 0.44080 0.45309 0.48576 0.49710 0.50496 0.51993 0.54442 0.54963 0.55774 0.58064 0.59216 0.61074 0.61949 0.63541 0.90907 0.92223 0.93218 0.96823 0.97576 0.98010 0.99179 1.00088 1.01192 1.02386 1.03772 1.04431 1.05498 1.06304 1.07560 1.08102 1.09094 1.10526 1.19420 1.22523 1.25159 1.26319 1.27502 1.29197 1.32074 1.32226 1.36219 1.36788 1.37445 1.39239 1.41135 1.42558 1.46095 1.47940 1.49601 1.51888 1.57731 1.58906 1.60167 1.62800 1.64319 1.67110 1.69048 1.71763 1.76500 1.78150 1.82503 1.84572 2.00495 2.01258 2.02493 2.03016 2.10648 2.16913 2.20061 2.25851 2.30045 2.30367 2.31545 2.38412 2.44413 2.45360 2.48381 2.49696 2.58372 2.61914 2.65201 2.68169 2.70204 2.73893 2.75619 2.83296 3.06024 3.07539 3.09819 3.10772 3.12581 3.13017 3.13634 3.14339 3.15487 3.17117 3.17631 3.20752 3.28700 3.29971 3.31213 3.31499 3.35414 3.38903 3.65514 3.68075 3.68831 3.70697 3.72516 3.78728 3.88084 3.88494 3.89393 3.90844 3.92555 3.93560 4.94582 4.97422 4.98536 5.00447 5.02143 5.05295 5.35746 5.37061 5.38802 5.41117 5.42814 5.46520 5.62777 5.63448 5.64298 5.65537 5.67505 5.69412 49.85046 49.87577 49.89431 49.90700 49.92104 49.93997 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.652814 0.381231 0.273100 0.342496 0.401322 0.424001 -0.689218 0.411978 -0.613361 0.344324 0.273002 0.305426 -0.739336 0.300584 -0.635303 0.318755 -0.743357 0.297169 -0.00000 2.7474 3.4537 -1.5221 4.6683 -34.2043 -36.2095 -42.5608 -4.8383 -0.0984 5.9092 3.4539 1.4487 -4.9026 -4.8383 -0.0984 5.9092 41.4839 28.3456 -20.9335 15.9386 7.7829 -10.1518 -11.5217 12.2471 7.5093 9.0385 -514.1820 -463.4490 -312.0716 1.7401 -10.0569 -30.9154 29.9496 15.5976 31.8603 -133.4353 -114.6173 -125.9556 4.3685 -18.9854 -26.0109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8423927 RMSD=2.058e-09 PG=C01 [X(H12O6)] 0 -0.9843184046 -2.1583697217 -0.5943471857 0 -0.3684500289 -1.6238490616 -1.1399028976 0 -0.8082898326 -3.0793948833 -0.8053991106 0 -0.6990851831 0.9921419251 1.5414198958 0 -0.9069509016 -1.4959917347 1.0409815104 0 0.2084777369 0.4823408181 -1.768369969 0 -0.6329522414 1.8874982144 -1.4474580293 0 -0.5938397142 1.9675815258 -0.4588219732 0 1.9105483392 0.0151780263 0.8984387372 0 1.7177507092 -0.177716481 -0.0333360123 0 -1.5447294237 2.045399005 -1.7067385683 0 1.3026929283 -0.5570043068 1.3901061886 0 -0.6883622814 -0.9791518314 1.8482922592 0 -1.0986574781 -1.4309840597 2.5909699623 0 -0.267329565 1.7959650452 1.2065003619 0 0.6694317498 1.5219747652 1.1955878163 0 0.7291016388 -0.365260393 -1.7691802089 0 1.2261413977 -0.3869604505 -2.592238198 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.9843,-2.1584,-.5943;-.3684,-1.6238,-1.1399;-.8083,-3.0794,-.8054;-.6991,.9921,1.5414;-.907,-1.496,1.041;.2085,.4823,-1.7684;-.633,1.8875,-1.4475;-.5938,1.9676,-.4588;1.9105,.0152,.8984;1.7178,-.1777,-.0333;-1.5447,2.0454,-1.7067;1.3027,-.557,1.3901;-.6884,-.9792,1.8483;-1.0987,-1.431,2.591;-.2673,1.796,1.2065;.6694,1.522,1.1956;.7291,-.3653,-1.7692;1.2261,-.387,-2.5922; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.3636078681 18 18 18 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) -0.0146937090 0.000000 0.981141 0.000000 0.961154 1.556909 0.000000 3.816881 3.760614 4.700734 0.000000 1.766078 2.250019 2.434342 2.546459 0.000000 3.126411 2.272411 3.827152 3.469622 3.612539 0.000000 4.149735 3.534701 5.011288 3.120806 4.208968 1.668969 0.000000 4.146603 3.662382 5.063406 2.227897 3.787319 2.136485 0.992645 0.000000 3.915734 3.469161 4.457749 2.859733 3.200352 3.197992 3.934236 3.453403 0.000000 3.396895 2.769120 3.923863 3.112799 3.127470 2.392472 3.433753 3.182262 0.970867 0.000000 4.384421 3.894652 5.255309 3.517812 4.527491 2.349614 0.960987 1.570841 4.779926 4.287924 0.000000 3.425324 3.214315 3.954611 2.535718 2.426131 3.500502 4.215932 3.659085 0.968823 1.530464 4.946793 0.000000 2.728485 3.073644 3.386367 1.995065 0.983186 4.002565 4.368378 3.743654 2.940281 3.157880 4.745473 2.086251 0.000000 3.269313 3.806549 3.786409 2.670721 1.563151 4.936928 5.247676 4.594161 3.743176 4.048434 5.545676 2.823544 0.961283 0.000000 4.403849 4.148610 5.301840 0.971965 3.357602 3.286618 2.680588 1.705684 2.830063 3.061561 3.190757 2.834633 2.879312 3.608471 0.000000 4.414034 4.053137 5.230699 1.507701 3.408373 3.174644 2.969091 2.128730 1.974615 2.344819 3.687815 2.181974 2.919805 3.713919 0.976069 0.000000 2.744318 1.784560 3.264808 3.852575 3.442707 0.994725 2.652097 2.984856 2.942234 2.006428 3.314436 3.216654 3.933468 4.846378 3.810308 3.514977 0.000000 3.466351 2.486341 3.818495 4.763985 4.356641 1.571650 3.152763 3.661648 3.579798 2.614086 3.791861 3.986708 4.871789 5.775840 4.628826 4.278035 0.961740 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.8215,1.4636,-.71;1.0585,1.7122,-.1456;2.5617,2.0063,-.4245;-.2327,-1.7507,-.841;1.8593,-.3017,-.7503;-1.1684,1.4232,.2026;-2.2437,.6355,-.8018;-1.9277,-.3055,-.7972;.156,-.9567,1.8787;-.0199,-.0131,1.7329;-2.4043,.8739,-1.7187;.9312,-1.1417,1.3279;1.6875,-1.2599,-.6128;2.4339,-1.7359,-.9875;-1.1405,-1.7883,-.4956;-.9836,-1.7351,.4664;-.4445,1.7206,.8166;-.7989,2.4501,1.3336; 1.6096155 1.4752192 1.1486186 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= 342 RedAO= T EigKep= 3.50D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847255398650 -458.861433961927 -0.014178563277 -458.861530642072 -0.000096680145 -458.861592814830 -0.000062172758 -458.861607335843 -0.000014521013 -458.861607511702 -0.000000175859 -458.861607568126 -0.000000056424 -458.861607571512 -0.000000003386 -458.861607571554 -0.000000000042 -458.861607572 9 4.573244717425e+02 -1.682224406721e+03 4.676894132479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT470.100S Fri Sep 30 02:27:36 2022 -19.14329 -19.13885 -19.13614 -19.12753 -19.11277 -19.10768 -1.03795 -1.02802 -1.02024 -1.01267 -1.00144 -0.99078 -0.56454 -0.55500 -0.54540 -0.53686 -0.51671 -0.51349 -0.44479 -0.43225 -0.40377 -0.39728 -0.38938 -0.36715 -0.34243 -0.33842 -0.32989 -0.32785 -0.31326 -0.29932 -0.00649 0.02481 0.03559 0.04918 0.07379 0.09533 0.11257 0.11400 0.11909 0.13074 0.13979 0.15035 0.15323 0.16911 0.17653 0.17993 0.18934 0.20025 0.20721 0.22465 0.22663 0.22999 0.23507 0.24697 0.24962 0.25779 0.26358 0.27220 0.28375 0.28510 0.30018 0.33584 0.35634 0.39175 0.42327 0.43671 0.46298 0.46819 0.47877 0.48388 0.50413 0.51613 0.52814 0.53593 0.54153 0.55321 0.56489 0.58095 0.60800 0.62308 0.65098 0.66468 0.67174 0.67456 0.70705 0.71294 0.72492 0.73669 0.75772 0.78203 0.79865 0.80585 0.82374 0.83077 0.84957 0.85585 0.86911 0.88017 0.89255 0.90290 0.91210 0.92231 0.93547 0.94638 0.96042 0.96514 0.97165 0.98501 0.99070 1.01136 1.02095 1.02837 1.03679 1.05659 1.06684 1.07552 1.07925 1.09357 1.11177 1.12360 1.13234 1.14151 1.17245 1.17645 1.19233 1.21031 1.21238 1.23468 1.25440 1.25842 1.27464 1.27886 1.29365 1.30694 1.33064 1.34843 1.36570 1.37043 1.40420 1.43434 1.45200 1.47108 1.47553 1.49303 1.52135 1.53830 1.55146 1.56850 1.57646 1.61966 1.63191 1.66087 1.68097 1.72485 1.77685 1.80059 1.88618 1.89174 1.91965 1.92584 1.94753 1.98968 2.04137 2.09910 2.14216 2.19448 2.20513 2.27040 2.64542 2.67765 2.69256 2.69977 2.73157 2.73549 2.79874 2.82259 2.84078 2.89399 2.90407 2.95906 3.08062 3.10683 3.12636 3.13885 3.16218 3.18104 3.20232 3.22701 3.24664 3.27669 3.29400 3.32785 3.33295 3.36067 3.38344 3.39539 3.40208 3.41673 3.42440 3.44107 3.44693 3.46805 3.47118 3.47501 3.49582 3.50242 3.52099 3.53275 3.55864 3.61946 3.77045 3.80642 3.83000 3.84126 3.87172 3.91629 3.98621 4.00227 4.01180 4.03885 4.08188 4.10371 4.11702 4.15008 4.15924 4.17876 4.22913 4.28570 4.31183 4.32343 4.34899 4.35225 4.37914 4.39564 4.62276 4.62647 4.63124 4.64788 4.68186 4.74002 4.80675 4.82243 4.84255 4.85129 4.85764 4.88395 5.01901 5.04146 5.06402 5.07621 5.11899 5.12018 5.14335 5.15460 5.17681 5.18777 5.19525 5.20950 5.23963 5.24768 5.26267 5.26679 5.28849 5.31230 5.33206 5.33718 5.35997 5.38444 5.38821 5.40482 5.42346 5.45575 5.46290 5.46882 5.47541 5.48752 5.50848 5.55487 5.57362 5.58498 5.59736 5.60520 5.61536 5.62731 5.63708 5.67875 5.71759 5.73577 5.74322 5.77376 5.78067 5.78990 5.80536 5.87545 6.90759 6.93658 6.96501 6.97881 7.00554 7.01103 7.02462 7.04019 7.04746 7.06064 7.07481 7.11486 14.34319 14.34846 14.35121 14.36294 14.37043 14.38550 14.40088 14.40359 14.41193 14.41394 14.42705 14.43430 14.44339 14.45029 14.46005 14.46857 14.47298 14.48710 14.64964 14.65648 14.66817 14.67179 14.68047 14.72002 15.03654 15.04876 15.05786 15.06256 15.10651 15.11626 49.98692 49.99906 50.00376 50.01987 50.04527 50.05318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.656538 0.410590 0.231782 0.320626 0.421622 0.472136 -0.699186 0.458341 -0.592096 0.326333 0.227415 0.279692 -0.661510 0.251503 -0.630189 0.297190 -0.708522 0.250812 -0.00000 2.5353 3.2444 -1.4247 4.3570 -34.0619 -35.9363 -41.9667 -4.6095 -0.2695 5.5730 3.2597 1.3853 -4.6451 -4.6095 -0.2695 5.5730 39.3324 26.6111 -19.4886 15.1207 7.5701 -10.0999 -11.2850 11.4889 7.4568 8.5868 -511.8163 -462.9263 -306.7712 1.7260 -10.2530 -29.6015 29.6549 14.3141 28.8887 -132.4845 -114.9816 -123.7737 3.9590 -18.4682 -24.8258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES20 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8616076 RMSD=9.275e-09 Dipole=-0.7388384,-1.3469566,-0.7604054 Quadrupole=-3.9506968,0.0086617,3.9420351,-1.1141726,-3.9915139,-2.3739032 PG=C01 [X(H12O6)] 0 -0.9843184046 -2.1583697217 -0.5943471857 0 -0.3684500289 -1.6238490616 -1.1399028976 0 -0.8082898326 -3.0793948833 -0.8053991106 0 -0.6990851831 0.9921419251 1.5414198958 0 -0.9069509016 -1.4959917347 1.0409815104 0 0.2084777369 0.4823408181 -1.768369969 0 -0.6329522414 1.8874982144 -1.4474580293 0 -0.5938397142 1.9675815258 -0.4588219732 0 1.9105483392 0.0151780263 0.8984387372 0 1.7177507092 -0.177716481 -0.0333360123 0 -1.5447294237 2.045399005 -1.7067385683 0 1.3026929283 -0.5570043068 1.3901061886 0 -0.6883622814 -0.9791518314 1.8482922592 0 -1.0986574781 -1.4309840597 2.5909699623 0 -0.267329565 1.7959650452 1.2065003619 0 0.6694317498 1.5219747652 1.1955878163 0 0.7291016388 -0.365260393 -1.7691802089 0 1.2261413977 -0.3869604505 -2.592238198