Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-solo CONF16 water EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1115,1.4356,-1.277;1.2783,1.5494,-.3077;1.5885,2.1478,-1.7144;-1.2107,-1.9707,-.8343;-1.9185,.6571,-1.1577;1.3578,1.5359,1.4011;.4166,1.748,1.5751;-1.4483,-1.5778,.884;-1.7359,-.6608,.8351;1.4059,.5673,1.5003;-.4996,-1.5167,1.1221;-.9675,-2.156,-1.7669;-.9257,-3.1161,-1.8162;-1.6315,1.5703,-1.0628;-.6678,1.5411,-1.2362;-1.3583,2.0485,1.641;-1.7039,1.2789,2.1029;-1.5409,1.8709,.6934;1.6526,-1.3028,-1.3994;.7597,-1.6416,-1.6181;1.565,-.3357,-1.4921;1.2587,-1.2686,1.2637;1.7865,-1.9303,1.7214;1.4889,-1.349,.3043; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083811/Gau-29958.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083811/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-solo CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 14 7 10 16 9 11 22 22 13 20 15 18 17 18 20 21 24 23 24 0.9901 0.9624 1.7829 1.841 1.7107 1.7785 0.9815 0.9619 0.9804 0.9749 1.8013 0.9623 0.98 1.857 1.7813 0.9623 1.8083 0.9796 1.7841 0.9619 0.9812 0.9798 0.9754 1.7122 0.9622 0.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 15 2 2 7 4 4 9 6 4 4 13 5 5 15 7 7 17 20 20 21 1 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 22 13 20 20 15 18 18 17 18 18 21 24 24 19 11 23 24 23 24 24 106.0482 97.985 100.5759 117.4673 122.4674 107.7843 97.522 96.4195 104.1355 101.6152 96.8455 104.0123 164.8942 104.3493 96.0187 104.274 104.3412 105.7999 97.4283 103.7764 96.766 104.6021 103.8783 97.2177 96.47 164.7706 103.0661 125.1505 100.6783 118.9178 98.1153 106.1177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 8 6 8 1 14 12 19 1 8 6 8 1 14 12 19 2 4 7 11 15 18 20 24 2 4 7 11 15 18 20 24 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 22 4 1 4 13 4 2 7 2 4 1 4 13 4 2 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.9154 173.0876 173.7528 177.4627 172.2403 171.4224 172.9913 181.8261 175.3812 185.3035 171.2186 171.2641 178.6995 176.6321 172.595 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 15 15 21 21 2 2 3 3 21 21 2 3 15 2 2 10 10 9 9 11 11 2 7 4 4 4 9 9 9 6 6 6 4 4 13 13 5 5 15 15 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 6 6 8 8 8 8 8 8 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 16 16 16 16 12 12 12 12 10 10 22 22 22 22 22 22 22 22 22 19 19 19 19 16 16 16 16 21 21 22 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 19 19 19 17 18 17 18 13 20 13 20 22 22 10 23 24 10 23 24 11 23 24 21 24 21 24 7 17 7 17 1 1 10 11 23 10 11 23 112.9941 -142.3715 -8.8024 95.8321 -117.3087 -12.6742 -104.0807 2.7423 144.344 -108.833 -1.3428 105.4802 48.4718 165.3516 -53.5506 118.3272 12.2357 21.2153 -84.8762 -163.9626 90.7548 90.7142 -14.5684 -26.8251 72.6246 109.4296 -105.0389 7.4061 7.272 152.8035 -94.7515 -57.4131 162.1848 43.6116 -82.3803 14.6422 171.8341 -91.1434 97.354 -7.695 -9.1747 -114.2237 67.6222 -31.4841 -115.872 -12.1862 111.2261 -11.5275 92.1583 -144.4294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 280 A 272 A 416 280 497.7056384779 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 2.36D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 122 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00066 0.00072 0.00114 0.00243 0.00382 0.00614 0.00776 0.00883 0.00967 0.01155 0.01219 0.01321 0.01578 0.01716 0.01778 0.01909 0.02245 0.02363 0.02727 0.02892 0.03708 0.03766 0.03912 0.04365 0.04643 0.04952 0.05109 0.05205 0.05514 0.05682 0.05869 0.06270 0.06644 0.06727 0.07017 0.07408 0.07521 0.07779 0.07872 0.08186 0.08564 0.09309 0.09618 0.11229 0.13026 0.14615 0.15660 0.28933 0.39339 0.42160 0.45355 0.47249 0.48685 0.49894 0.50272 0.53091 0.53951 0.54775 0.55396 0.55784 0.58299 0.62017 0.63383 0.74319 1.16638 -9.20089746e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.86527 1.82299 3.48878 3.49105 3.35535 3.35651 1.86504 1.84834 1.84861 1.84858 3.48636 1.84835 1.84840 3.49274 3.49382 1.82318 3.48688 1.84900 3.35660 1.82270 1.86511 1.84900 1.84878 3.35566 1.82300 1.86522 1.86478 1.76608 1.76820 2.21648 2.22208 1.54216 1.71767 1.71758 1.81792 1.71527 1.71630 1.81871 2.91908 1.86450 1.76449 2.21499 1.81829 1.71805 1.71419 2.21963 1.76609 1.86534 1.81760 1.71628 1.71504 2.92253 1.53572 2.22338 1.76875 2.22140 1.76416 1.86509 2.89733 2.90045 2.94905 2.98957 2.95777 2.97054 2.92531 2.97236 3.14360 3.14073 3.25688 2.97179 3.01451 3.32038 3.10421 2.96516 2.22420 -2.22965 -0.13780 1.69154 -1.68698 0.14236 -1.67157 0.05511 2.51027 -2.04623 0.09022 1.81691 0.62668 2.74903 -1.13756 -2.05032 0.05279 2.50625 -1.67383 -2.22986 1.69427 2.22347 -0.13559 -0.67732 1.08451 1.81736 -2.04549 0.05536 0.09319 2.51352 -1.66881 -1.14318 2.74212 0.61783 -1.66824 0.05557 2.51676 -2.04261 1.68828 -2.22752 -0.14105 2.22633 1.07678 -0.68279 -1.68695 -0.14424 2.22268 0.14171 1.68443 -2.23183 -0.00005 -0.00001 -0.00011 -0.00014 -0.00002 -0.00002 0.00002 0.00018 0.00009 -0.00013 -0.00005 0.00014 0.00009 -0.00010 -0.00009 -0.00013 0.00004 -0.00025 -0.00004 0.00012 -0.00003 -0.00008 -0.00009 -0.00001 -0.00005 -0.00005 -0.00006 0.00013 -0.00001 -0.00000 0.00010 -0.00014 -0.00012 0.00003 0.00001 0.00002 -0.00014 0.00012 -0.00008 -0.00006 0.00013 -0.00010 0.00003 0.00001 -0.00009 -0.00002 0.00011 -0.00007 0.00009 -0.00010 0.00002 -0.00006 -0.00006 0.00006 0.00001 -0.00005 0.00013 -0.00006 0.00009 0.00004 -0.00018 -0.00005 -0.00022 0.00004 -0.00013 0.00001 -0.00005 0.00004 0.00009 -0.00001 0.00011 -0.00003 0.00001 0.00006 0.00002 0.00003 -0.00004 -0.00004 0.00008 0.00009 0.00003 0.00002 -0.00005 -0.00006 -0.00000 -0.00002 -0.00003 -0.00005 -0.00014 -0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00015 0.00000 0.00005 -0.00006 -0.00018 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00012 -0.00003 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00015 -0.00007 -0.00000 -0.00005 -0.00004 0.00008 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00008 -0.00000 -0.00001 -0.00006 -0.00005 0.00019 0.00000 0.00003 0.00018 -0.00013 -0.00001 0.00035 -0.00008 -0.00010 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00012 0.00008 -0.00010 0.00005 -0.00006 -0.00024 -0.00008 0.00008 -0.00009 -0.00008 0.00005 -0.00021 0.00004 0.00009 -0.00031 -0.00002 -0.00001 -0.00001 -0.00029 -0.00004 -0.00008 0.00011 -0.00024 -0.00001 -0.00005 0.00004 0.00006 0.00022 -0.00032 0.00013 -0.00002 0.00028 0.00000 -0.00011 0.00003 -0.00022 0.00021 -0.00008 -0.00003 0.00001 -0.00010 -0.00008 0.00003 -0.00017 -0.00019 0.00021 0.00004 -0.00010 -0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00009 0.00004 0.00011 0.00006 0.00015 0.00011 -0.00102 -0.00096 -0.00114 0.00035 0.00001 0.00047 0.00013 -0.00025 0.00008 -0.00028 0.00005 0.00040 0.00013 0.00021 0.00009 -0.00001 0.00032 0.00019 0.00009 -0.00040 -0.00001 -0.00026 0.00014 0.00010 0.00013 0.00009 -0.00002 -0.00047 -0.00001 -0.00047 0.00076 0.00098 -0.00025 -0.00018 -0.00048 -0.00017 -0.00010 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00008 -0.00000 -0.00001 -0.00006 -0.00005 0.00019 0.00000 0.00003 0.00018 -0.00013 -0.00001 0.00035 -0.00008 -0.00010 -0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00012 0.00008 -0.00010 0.00005 -0.00006 -0.00024 -0.00008 0.00008 -0.00009 -0.00008 0.00005 -0.00021 0.00004 0.00009 -0.00031 -0.00002 -0.00001 -0.00001 -0.00029 -0.00004 -0.00008 0.00011 -0.00024 -0.00001 -0.00005 0.00004 0.00007 0.00022 -0.00032 0.00013 -0.00002 0.00028 0.00000 -0.00011 0.00003 -0.00022 0.00020 -0.00008 -0.00003 0.00001 -0.00010 -0.00008 0.00003 -0.00017 -0.00019 0.00021 0.00004 -0.00010 -0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00009 0.00004 0.00011 0.00006 0.00015 0.00011 -0.00102 -0.00096 -0.00113 0.00035 0.00001 0.00047 0.00013 -0.00025 0.00008 -0.00028 0.00005 0.00040 0.00013 0.00021 0.00009 -0.00001 0.00032 0.00019 0.00009 -0.00040 -0.00001 -0.00026 0.00014 0.00010 0.00013 0.00009 -0.00002 -0.00047 -0.00001 -0.00047 0.00076 0.00098 -0.00025 -0.00018 -0.00048 -0.00017 -0.00010 -0.00040 1.86526 1.82301 3.48875 3.49101 3.35533 3.35660 1.86504 1.84833 1.84855 1.84854 3.48655 1.84835 1.84842 3.49292 3.49369 1.82317 3.48723 1.84892 3.35649 1.82269 1.86513 1.84896 1.84877 3.35568 1.82301 1.86521 1.86475 1.76619 1.76828 2.21637 2.22212 1.54211 1.71743 1.71750 1.81800 1.71518 1.71622 1.81877 2.91886 1.86454 1.76458 2.21469 1.81827 1.71804 1.71418 2.21934 1.76605 1.86526 1.81771 1.71604 1.71503 2.92248 1.53575 2.22345 1.76897 2.22108 1.76429 1.86507 2.89761 2.90046 2.94894 2.98961 2.95755 2.97074 2.92523 2.97233 3.14361 3.14063 3.25680 2.97182 3.01435 3.32018 3.10442 2.96520 2.22409 -2.22970 -0.13784 1.69155 -1.68699 0.14240 -1.67149 0.05515 2.51039 -2.04616 0.09038 1.81701 0.62566 2.74807 -1.13869 -2.04997 0.05280 2.50671 -1.67370 -2.23010 1.69435 2.22319 -0.13554 -0.67693 1.08464 1.81757 -2.04540 0.05535 0.09350 2.51372 -1.66872 -1.14358 2.74211 0.61758 -1.66810 0.05567 2.51689 -2.04252 1.68826 -2.22799 -0.14107 2.22586 1.07754 -0.68181 -1.68720 -0.14442 2.22220 0.14155 1.68433 -2.23224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000081 0.000658 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.128418e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 14 7 10 16 9 11 22 22 13 20 15 18 17 18 20 21 24 23 24 0.9871 0.9647 1.8462 1.8474 1.7756 1.7762 0.9869 0.9781 0.9782 0.9782 1.8449 0.9781 0.9781 1.8483 1.8489 0.9648 1.8452 0.9784 1.7762 0.9645 0.987 0.9784 0.9783 1.7757 0.9647 0.987 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 2 3 3 15 2 2 7 4 4 9 6 4 4 13 5 5 15 7 7 17 20 20 21 1 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 22 13 20 20 15 18 18 17 18 18 21 24 24 19 11 23 24 23 24 24 106.8438 101.1887 101.3104 126.9948 127.3156 88.3594 98.4154 98.4101 104.1594 98.2779 98.3369 104.2045 167.2509 106.8281 101.098 126.9098 104.1803 98.437 98.2161 127.1756 101.1894 106.8761 104.1408 98.3355 98.2643 167.4487 87.9902 127.3906 101.3418 127.2771 101.0789 106.862 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 8 6 8 1 14 12 19 1 8 6 8 1 14 12 2 4 7 11 15 18 20 24 2 4 7 11 15 18 20 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 4 1 4 13 4 2 7 2 4 1 4 13 4 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.0047 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 166.1837 168.9681 171.29 169.4677 170.1992 167.6081 170.3039 180.1151 179.9507 186.6055 170.2712 172.7189 190.2436 177.8582 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 15 15 21 21 2 2 3 3 21 21 2 3 15 2 2 10 10 9 9 11 11 2 7 4 4 4 9 9 9 6 6 6 4 4 13 13 5 5 15 15 20 24 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 6 6 8 8 8 8 8 8 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 16 16 16 16 12 12 12 12 10 10 22 22 22 22 22 22 22 22 22 19 19 19 19 16 16 16 16 21 21 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 19 19 19 17 18 17 18 13 20 13 20 22 22 10 23 24 10 23 24 11 23 24 21 24 21 24 7 17 7 17 1 1 10 11 23 10 11 127.437 -127.7496 -7.8956 96.9179 -96.6568 8.1566 -95.7742 3.1577 143.828 -117.2401 5.1694 104.1012 35.9062 157.5077 -65.1772 -117.4746 3.0248 143.5973 -95.9034 -127.7613 97.0745 127.3955 -7.7687 -38.8078 62.1376 104.127 -117.1978 3.172 5.3391 144.0143 -95.6158 -65.4993 157.112 35.3992 -95.5829 3.1841 144.1999 -117.0331 96.7315 -127.6275 -8.0817 127.5594 61.6952 -39.1212 -96.6553 -8.2644 127.3505 8.1196 96.5105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0228904710 PCM SMD-Coulomb. 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0.000000 0.987056 0.000000 0.964686 1.567394 0.000000 4.341631 4.317053 5.296838 0.000000 3.131161 3.429560 3.954587 2.254672 0.000000 2.743732 1.775573 3.281252 4.407493 4.196354 0.000000 2.997568 2.148956 3.650851 3.963841 3.700557 0.978242 0.000000 4.808518 4.405721 5.753400 1.776190 3.432610 3.767486 3.261200 0.000000 4.430718 3.964736 5.345534 2.147509 3.116930 3.263940 2.571355 0.978103 0.000000 2.998637 2.148874 3.652847 3.965711 4.205399 0.978228 1.543393 3.261836 3.000369 0.000000 4.426413 3.959631 5.341998 2.148346 3.698711 3.259444 2.994884 0.978129 1.543678 2.568014 0.000000 4.144850 4.345762 5.052367 0.986937 1.847250 4.813624 4.433662 2.744710 2.997905 4.435638 2.998024 0.000000 5.053816 5.301580 5.935812 1.567216 2.552611 5.757915 5.348754 3.280615 3.650901 5.349213 3.649841 0.964783 0.000000 2.809443 3.100945 3.518582 3.097811 0.978101 3.962967 3.433015 3.961470 3.431230 4.198121 4.193012 2.809945 3.524874 0.000000 1.846184 2.256074 2.546057 3.426335 1.543674 3.431543 3.116208 4.192904 3.697371 3.701231 4.197922 3.132593 3.960473 0.978447 0.000000 3.880997 3.376631 4.639154 3.375847 2.998580 2.807920 1.844901 2.807902 1.845179 3.131516 3.129042 3.883335 4.644197 2.744282 2.995963 0.000000 4.640948 4.143552 5.315332 4.143088 3.652712 3.518616 2.546468 3.519498 2.547050 3.955550 3.954132 4.643289 5.321328 3.282199 3.650093 0.964532 0.000000 3.376040 3.109682 4.140873 3.109066 2.149767 3.098676 2.254877 3.099046 2.254928 3.429724 3.426622 3.378893 4.147867 1.776234 2.146880 0.986975 1.567533 0.000000 2.810388 3.102288 3.522486 3.098081 3.266761 3.967967 4.200535 3.962944 4.198381 3.440142 3.432747 2.808249 3.516887 3.773694 3.268182 4.816963 5.761772 4.413927 0.000000 3.134363 3.432344 3.959671 2.253842 2.576440 4.200317 4.206863 3.432349 3.701884 3.706220 3.116865 1.845180 2.544351 3.269204 3.005558 4.437369 5.352610 3.971312 0.978448 0.000000 1.847383 2.258839 2.550320 3.424526 2.999284 3.437732 3.704066 4.193582 4.202833 3.124559 3.697130 3.128566 3.952470 3.265134 2.574088 4.435242 5.350439 3.968168 0.978332 1.543443 0.000000 3.877986 3.373489 4.638288 3.378183 4.435949 2.810690 3.134686 2.812077 3.138036 1.848277 1.848851 3.883705 4.639974 4.815329 4.433460 4.150887 5.058479 4.350344 2.744285 2.997905 2.996951 0.000000 4.638468 4.141502 5.315698 4.144017 5.350543 3.524028 3.960936 3.523013 3.962795 2.551903 2.551351 4.641930 5.313846 5.760003 5.348846 5.059048 5.941047 5.305761 3.280768 3.650066 3.650845 0.964691 0.000000 3.372956 3.106805 4.140741 3.109369 3.967777 3.101866 3.431503 3.100923 3.432940 2.260068 2.256950 3.377189 4.140706 4.411012 3.966221 4.349256 5.304356 4.323554 1.775737 2.148106 2.147045 0.987032 1.567563 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1029,2.0471,1.305;.1205,2.1507,.3235;.1528,2.9343,1.6806;-.1284,-2.1586,.2524;1.2207,-.8699,1.5184;.1307,1.9049,-1.4349;.8665,1.2623,-1.4854;-.0895,-1.8556,-1.4974;.718,-1.3045,-1.5269;-.674,1.3534,-1.5069;-.8227,-1.21,-1.5459;-.1373,-2.0902,1.2369;-.1994,-2.9902,1.5789;1.8642,-.134,1.4879;1.3105,.671,1.5418;2.0876,-.1001,-1.247;2.9852,-.146,-1.5969;2.1621,-.1205,-.2631;-1.903,.0836,1.4447;-1.3514,-.7234,1.487;-1.2593,.817,1.5151;-2.0559,.1444,-1.2947;-2.9453,.2006,-1.6639;-2.1538,.132,-.3126; 0.9061992 0.9048009 0.8787674 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 1.20180250e+00 -1.09265456e-02 -8.80454956e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000755428 -0.001453254 -0.000833534 0.000771196 0.000547608 0.000524897 0.001267651 0.001933142 -0.001798088 -0.000941562 0.000530070 0.002288708 -0.001734000 -0.003739315 -0.000685936 0.001601271 0.001598092 0.000645648 -0.001537957 0.000810007 0.000739979 -0.001478181 -0.002215506 -0.000572420 -0.002239174 0.003484686 0.000151380 0.000434371 -0.003211923 0.000412641 0.002659726 0.000383686 0.000936551 0.000683229 0.001481501 -0.002112728 -0.000428497 -0.003340331 -0.001149471 -0.001599160 0.002466650 0.000775521 0.003045122 0.000032740 -0.000855791 0.001146841 0.002487428 0.001041990 -0.001608830 -0.002066527 0.003022563 -0.000713398 -0.000217003 -0.002857826 0.001887881 -0.001635060 -0.000505645 -0.001741631 -0.000825535 -0.001097537 -0.000096205 0.003346889 -0.000341977 -0.000985781 0.001648944 0.000917330 0.001463037 -0.001775213 0.001890478 0.000899478 -0.000271778 -0.000536733 0.003739315 0.001663003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.849194115523 -611.849210643064 -0.000016527541 -611.849210545662 0.000000097402 -611.849210903778 -0.000000358116 -611.849210908306 -0.000000004528 -611.849210908985 -0.000000000679 -611.849210909057 -0.000000000072 -611.849210909 7 6.097360638688e+02 -2.466255095888e+03 7.347207130340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47898.800S Thu May 4 16:48:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.765425 0.412814 0.341261 0.411045 0.309147 -0.780079 0.419515 -0.675305 0.292574 0.375839 0.395889 -0.750871 0.320938 -0.700116 0.401998 -0.715120 0.304700 0.398443 -0.755499 0.399172 0.369314 -0.763817 0.343699 0.409884 -0.00000 -19.12856 -19.12854 -19.12843 -19.12835 -19.11517 -19.11517 -19.11515 -19.11511 -1.02868 -1.01805 -1.01802 -1.01549 -1.00263 -0.99933 -0.99927 -0.99023 -0.54379 -0.54368 -0.54056 -0.53626 -0.52523 -0.52122 -0.52110 -0.52005 -0.45085 -0.42744 -0.40830 -0.40825 -0.39060 -0.39048 -0.38292 -0.36315 -0.33019 -0.33016 -0.32622 -0.32600 -0.31915 -0.31887 -0.31698 -0.31695 0.00726 0.04969 0.04971 0.05243 0.08845 0.09485 0.09489 0.10439 0.11037 0.12155 0.14389 0.14392 0.15034 0.15315 0.16209 0.16218 0.16461 0.19092 0.19419 0.19439 0.20217 0.22039 0.22058 0.22070 0.23257 0.24161 0.24751 0.24761 0.26305 0.26317 0.26388 0.26759 0.28182 0.28194 0.28761 0.29047 0.29166 0.29604 0.29656 0.29724 0.32138 0.42287 0.42339 0.45891 0.47327 0.47857 0.47880 0.51379 0.52021 0.53493 0.54791 0.54806 0.55579 0.56423 0.56853 0.58246 0.58285 0.62461 0.63229 0.63323 0.65041 0.65081 0.66920 0.67716 0.91667 0.93351 0.93369 0.97859 0.97879 0.99098 1.00054 1.01296 1.03519 1.03557 1.03608 1.04732 1.04768 1.04995 1.05201 1.05873 1.07588 1.07626 1.09795 1.09862 1.11020 1.11449 1.12135 1.17431 1.22218 1.23018 1.26949 1.26974 1.28866 1.28899 1.30647 1.31681 1.35124 1.36375 1.38082 1.38251 1.38723 1.39776 1.45193 1.45206 1.47081 1.47394 1.47445 1.48780 1.48831 1.49558 1.52782 1.55261 1.59880 1.59909 1.61647 1.62241 1.65447 1.69101 1.69119 1.70032 1.73084 1.74886 1.79002 1.79070 1.81100 1.82202 1.82641 1.82718 2.04332 2.05299 2.05335 2.05809 2.14775 2.16238 2.24318 2.24440 2.35761 2.36531 2.37159 2.37257 2.39563 2.40868 2.40964 2.45666 2.52268 2.53155 2.53216 2.55104 2.66760 2.66786 2.69200 2.71255 2.73835 2.73898 2.74383 2.78803 2.83156 2.86157 2.86213 2.86267 3.06488 3.08718 3.08737 3.08884 3.09833 3.09850 3.11044 3.12664 3.13304 3.15943 3.16996 3.17039 3.17196 3.19355 3.21121 3.21162 3.27792 3.31758 3.31777 3.32615 3.34696 3.34749 3.37341 3.43072 3.70104 3.70175 3.70187 3.72365 3.74003 3.74011 3.74026 3.74499 3.90938 3.91705 3.92640 3.92675 3.94164 3.95705 3.95719 3.96914 5.00737 5.00775 5.00803 5.02913 5.02929 5.03011 5.04971 5.09114 5.37112 5.38614 5.38633 5.45488 5.45524 5.45833 5.53178 5.54230 5.64328 5.65981 5.66506 5.66541 5.67223 5.68095 5.76895 5.77003 49.90800 49.92170 49.92425 49.92434 49.93403 49.93434 49.94790 49.98408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.776126 0.397092 0.359585 0.396593 0.374082 -0.727763 0.374393 -0.728711 0.374405 0.373040 0.374285 -0.776112 0.359630 -0.728071 0.373792 -0.776404 0.359847 0.396662 -0.728050 0.374387 0.373392 -0.776724 0.359817 0.396958 -0.00000 4.95865773e-03 -1.89846736e-03 -4.19002530e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0126 -0.0048 -0.0106 0.0172 -49.0671 -49.0580 -62.1526 0.0507 0.1382 0.2280 4.3588 4.3679 -8.7268 0.0507 0.1382 0.2280 2.3900 -3.0367 -0.0619 -1.0662 0.7775 -59.9007 -1.2538 2.1626 59.7702 7.1272 -562.3731 -560.7051 -706.8108 -8.3695 1.5064 8.8902 2.3265 0.6530 1.0894 -234.6346 -224.2280 -223.8715 -0.1437 -0.0242 0.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8492109 3.708E-9 1.091E-4 3.2033045,3.2692132,-6.4725177,-0.0064085,0.1732549,0.4015977 C01 [X(H16O8)] -0.005033 0.0016871 0.0041918 -0.000086631 -0.000080814 0.000064695 -0.000033654 -0.000023592 -0.000038807 0.000007950 -0.000013919 0.000023569 0.000016141 -0.000053687 0.000033420 0.000007997 -0.000190634 -0.000034775 -0.000076034 -0.000212241 0.000127208 -0.000167312 0.000037204 0.000004098 0.000082558 -0.000054126 -0.000010067 -0.000230969 0.000079712 0.000040947 0.000279302 0.000116954 -0.000139225 0.000198772 -0.000035679 0.000040892 -0.000029224 0.000027378 0.000038297 0.000065337 0.000109846 0.000039519 0.000229758 0.000037950 -0.000028331 -0.000176817 0.000162083 0.000008867 0.000190500 -0.000118982 -0.000139471 -0.000083649 0.000077670 0.000026328 -0.000022767 -0.000006647 0.000005391 -0.000245783 0.000232952 -0.000052543 0.000165354 -0.000227864 0.000002797 0.000073666 0.000043280 0.000014908 -0.000177578 0.000097159 -0.000025073 -0.000028908 0.000011456 -0.000049885 0.000041994 -0.000015458 0.000047239 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; Gaussian 16 GINC-CIBELES2-149 LAMSABHI Optimization 8h2O-solo CONF16 water EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; Optimization 8h2O-solo CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 4 4 5 6 6 7 8 8 10 11 12 12 14 14 16 16 19 19 19 22 22 2 3 15 21 6 8 12 14 7 10 16 9 11 22 22 13 20 15 18 17 18 20 21 24 23 24 0.9871 0.9647 1.8462 1.8474 1.7756 1.7762 0.9869 0.9781 0.9782 0.9782 1.8449 0.9781 0.9781 1.8483 1.8489 0.9648 1.8452 0.9784 1.7762 0.9645 0.987 0.9784 0.9783 1.7757 0.9647 0.987 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 2 3 3 15 2 2 7 4 4 9 6 4 4 13 5 5 15 7 7 17 20 20 21 1 10 10 10 11 11 23 1 1 1 1 1 1 6 6 6 8 8 8 10 12 12 12 14 14 14 16 16 16 19 19 19 21 22 22 22 22 22 22 3 15 21 15 21 21 7 10 10 9 11 11 22 13 20 20 15 18 18 17 18 18 21 24 24 19 11 23 24 23 24 24 106.8438 101.1887 101.3104 126.9948 127.3156 88.3594 98.4154 98.4101 104.1594 98.2779 98.3369 104.2045 167.2509 106.8281 101.098 126.9098 104.1803 98.437 98.2161 127.1756 101.1894 106.8761 104.1408 98.3355 98.2643 167.4487 87.9902 127.3906 101.3418 127.2771 101.0789 106.862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 8 6 8 1 14 12 19 1 8 6 8 1 14 12 19 2 4 7 11 15 18 20 24 2 4 7 11 15 18 20 24 6 12 16 22 14 16 19 22 6 12 16 22 14 16 19 22 4 1 4 13 4 2 7 2 4 1 4 13 4 2 7 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 166.0047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.1837 168.9681 171.29 169.4677 170.1992 167.6081 170.3039 180.1151 179.9507 186.6055 170.2712 172.7189 190.2436 177.8582 169.8909 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 15 15 21 21 2 2 3 3 21 21 2 3 15 2 2 10 10 9 9 11 11 2 7 4 4 4 9 9 9 6 6 6 4 4 13 13 5 5 15 15 20 24 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 8 8 8 8 6 6 8 8 8 8 8 8 10 10 10 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 6 6 6 6 6 6 14 14 14 14 14 14 21 21 21 16 16 16 16 12 12 12 12 10 10 22 22 22 22 22 22 22 22 22 19 19 19 19 16 16 16 16 21 21 22 22 22 22 22 22 7 10 7 10 7 10 5 18 5 18 5 18 19 19 19 17 18 17 18 13 20 13 20 22 22 10 23 24 10 23 24 11 23 24 21 24 21 24 7 17 7 17 1 1 10 11 23 10 11 23 127.437 -127.7496 -7.8956 96.9179 -96.6568 8.1566 -95.7742 3.1577 143.828 -117.2401 5.1694 104.1012 35.9062 157.5077 -65.1772 -117.4746 3.0248 143.5973 -95.9034 -127.7613 97.0745 127.3955 -7.7687 -38.8078 62.1376 104.127 -117.1978 3.172 5.3391 144.0143 -95.6158 -65.4993 157.112 35.3992 -95.5829 3.1841 144.1999 -117.0331 96.7315 -127.6275 -8.0817 127.5594 61.6952 -39.1212 -96.6553 -8.2644 127.3505 8.1196 96.5105 -127.8747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00019 0.00090 0.00101 0.00102 0.00122 0.00230 0.00301 0.00325 0.00405 0.00451 0.00518 0.00545 0.00634 0.00661 0.00846 0.00867 0.00928 0.00939 0.00946 0.01007 0.01084 0.01119 0.01150 0.01203 0.01282 0.01363 0.01395 0.01419 0.01604 0.01607 0.01636 0.01715 0.01877 0.01890 0.01993 0.02231 0.02525 0.03121 0.03849 0.04262 0.04655 0.04723 0.05395 0.05750 0.06305 0.07362 0.08671 0.09938 0.38875 0.39935 0.42762 0.43733 0.43893 0.44962 0.45067 0.45403 0.45653 0.46125 0.47757 0.48184 0.52783 0.52828 0.52832 0.52894 0.63826 Angle between quadratic step and forces= 80.28 degrees. 1 2 3 0.00987726 0.00020549 0.00000036 0.00052273 0.00006769 0.00006769 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.86527 1.82299 3.48878 3.49105 3.35535 3.35651 1.86504 1.84834 1.84861 1.84858 3.48636 1.84835 1.84840 3.49274 3.49382 1.82318 3.48688 1.84900 3.35660 1.82270 1.86511 1.84900 1.84878 3.35566 1.82300 1.86522 1.86478 1.76608 1.76820 2.21648 2.22208 1.54216 1.71767 1.71758 1.81792 1.71527 1.71630 1.81871 2.91908 1.86450 1.76449 2.21499 1.81829 1.71805 1.71419 2.21963 1.76609 1.86534 1.81760 1.71628 1.71504 2.92253 1.53572 2.22338 1.76875 2.22140 1.76416 1.86509 2.89733 2.90045 2.94905 2.98957 2.95777 2.97054 2.92531 2.97236 3.14360 3.14073 3.25688 2.97179 3.01451 3.32038 3.10421 2.96516 2.22420 -2.22965 -0.13780 1.69154 -1.68698 0.14236 -1.67157 0.05511 2.51027 -2.04623 0.09022 1.81691 0.62668 2.74903 -1.13756 -2.05032 0.05279 2.50625 -1.67383 -2.22986 1.69427 2.22347 -0.13559 -0.67732 1.08451 1.81736 -2.04549 0.05536 0.09319 2.51352 -1.66881 -1.14318 2.74212 0.61783 -1.66824 0.05557 2.51676 -2.04261 1.68828 -2.22752 -0.14105 2.22633 1.07678 -0.68279 -1.68695 -0.14424 2.22268 0.14171 1.68443 -2.23183 -0.00005 -0.00001 -0.00011 -0.00014 -0.00002 -0.00002 0.00002 0.00018 0.00009 -0.00013 -0.00005 0.00014 0.00009 -0.00010 -0.00009 -0.00013 0.00004 -0.00025 -0.00004 0.00012 -0.00003 -0.00008 -0.00009 -0.00001 -0.00005 -0.00005 -0.00006 0.00013 -0.00001 -0.00000 0.00010 -0.00014 -0.00012 0.00003 0.00001 0.00002 -0.00014 0.00012 -0.00008 -0.00006 0.00013 -0.00010 0.00003 0.00001 -0.00009 -0.00002 0.00011 -0.00007 0.00009 -0.00010 0.00002 -0.00006 -0.00006 0.00006 0.00001 -0.00005 0.00013 -0.00006 0.00009 0.00004 -0.00018 -0.00005 -0.00022 0.00004 -0.00013 0.00001 -0.00005 0.00004 0.00009 -0.00001 0.00011 -0.00003 0.00001 0.00006 0.00002 0.00003 -0.00004 -0.00004 0.00008 0.00009 0.00003 0.00002 -0.00005 -0.00006 -0.00000 -0.00002 -0.00003 -0.00005 -0.00014 -0.00002 -0.00002 -0.00001 -0.00001 0.00011 0.00015 0.00000 0.00005 -0.00006 -0.00018 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00012 -0.00003 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00015 -0.00007 -0.00000 -0.00005 -0.00004 0.00008 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00046 -0.00879 0.00017 0.00050 0.00003 0.00094 0.00077 -0.00025 -0.00867 -0.00008 0.00086 -0.00366 -0.01195 -0.00023 0.00206 -0.00061 -0.00045 0.00026 0.00001 -0.00062 0.00042 0.00029 -0.00002 -0.00005 -0.00032 0.00678 0.00259 0.01082 -0.01492 -0.00228 -0.00623 -0.00685 0.00156 -0.00544 -0.00569 0.00094 -0.00680 0.00024 0.00919 0.01066 0.00117 -0.00765 -0.00465 -0.01772 0.00546 -0.00052 0.00196 -0.00630 -0.00319 0.00716 0.00340 0.00343 0.00295 -0.01393 0.00878 -0.00058 0.00169 -0.00106 0.01312 -0.00358 -0.01406 0.00187 -0.01181 -0.00139 -0.00021 0.00006 0.00803 0.01105 0.00157 -0.00067 0.00443 0.00086 0.03069 0.03075 0.01167 0.01174 0.01306 0.01313 0.01176 0.00218 -0.00386 -0.01344 0.01343 0.00385 -0.03608 -0.04440 -0.04257 0.01133 0.00149 0.01891 0.00907 0.03057 0.00955 0.03103 0.01001 -0.07249 -0.08067 0.00293 0.00234 -0.00056 0.00934 0.00874 0.00585 0.06545 0.07969 0.07509 0.00546 0.00019 -0.01332 -0.01860 -0.01480 -0.03358 -0.01459 -0.03337 0.03048 0.03762 -0.01559 -0.01117 -0.02202 -0.01476 -0.01034 -0.02120 -0.00006 0.00000 -0.00044 -0.00874 0.00013 0.00051 0.00004 0.00094 0.00076 -0.00031 -0.00869 -0.00008 0.00085 -0.00371 -0.01197 -0.00023 0.00207 -0.00059 -0.00046 0.00026 0.00001 -0.00061 0.00048 0.00032 -0.00002 -0.00002 -0.00047 0.00675 0.00255 0.01077 -0.01481 -0.00230 -0.00620 -0.00705 0.00159 -0.00544 -0.00568 0.00094 -0.00712 0.00004 0.00912 0.01061 0.00117 -0.00775 -0.00460 -0.01773 0.00542 -0.00055 0.00196 -0.00628 -0.00325 0.00706 0.00340 0.00346 0.00280 -0.01392 0.00878 -0.00055 0.00162 -0.00104 0.01319 -0.00360 -0.01403 0.00188 -0.01178 -0.00153 -0.00033 0.00012 0.00802 0.01109 0.00158 -0.00048 0.00441 0.00089 0.03065 0.03077 0.01165 0.01176 0.01304 0.01316 0.01179 0.00219 -0.00395 -0.01355 0.01339 0.00379 -0.03607 -0.04446 -0.04252 0.01119 0.00144 0.01903 0.00928 0.03057 0.00955 0.03098 0.00996 -0.07240 -0.08061 0.00283 0.00232 -0.00058 0.00929 0.00877 0.00587 0.06548 0.07969 0.07513 0.00551 0.00025 -0.01340 -0.01867 -0.01481 -0.03357 -0.01462 -0.03338 0.03048 0.03762 -0.01564 -0.01121 -0.02201 -0.01480 -0.01037 -0.02117 1.86521 1.82300 3.48834 3.48231 3.35547 3.35702 1.86508 1.84928 1.84937 1.84827 3.47767 1.84826 1.84925 3.48903 3.48185 1.82295 3.48896 1.84841 3.35614 1.82296 1.86512 1.84839 1.84926 3.35598 1.82299 1.86520 1.86430 1.77283 1.77075 2.22725 2.20727 1.53987 1.71147 1.71053 1.81951 1.70984 1.71062 1.81965 2.91196 1.86454 1.77362 2.22561 1.81945 1.71030 1.70960 2.20190 1.77151 1.86479 1.81956 1.71000 1.71178 2.92959 1.53912 2.22685 1.77155 2.20748 1.77294 1.86455 2.89895 2.89941 2.96224 2.98598 2.94374 2.97241 2.91354 2.97084 3.14327 3.14085 3.26490 2.98289 3.01610 3.31990 3.10862 2.96605 2.25484 -2.19889 -0.12616 1.70330 -1.67394 0.15552 -1.65979 0.05730 2.50632 -2.05978 0.10361 1.82070 0.59061 2.70457 -1.18008 -2.03912 0.05423 2.52528 -1.66455 -2.19928 1.70382 2.25445 -0.12563 -0.74972 1.00390 1.82019 -2.04316 0.05478 0.10247 2.52230 -1.66294 -1.07770 2.82181 0.69296 -1.66272 0.05583 2.50336 -2.06128 1.67347 -2.26109 -0.15567 2.19295 1.10727 -0.64517 -1.70259 -0.15545 2.20067 0.12691 1.67406 -2.25301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000081 0.023529 0.009860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.687441e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.9645995488 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0239146815 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.987056 0.000000 0.964686 1.567394 0.000000 4.341631 4.317053 5.296838 0.000000 3.131161 3.429560 3.954587 2.254672 0.000000 2.743732 1.775573 3.281252 4.407493 4.196354 0.000000 2.997568 2.148956 3.650851 3.963841 3.700557 0.978242 0.000000 4.808518 4.405721 5.753400 1.776190 3.432610 3.767486 3.261200 0.000000 4.430718 3.964736 5.345534 2.147509 3.116930 3.263940 2.571355 0.978103 0.000000 2.998637 2.148874 3.652847 3.965711 4.205399 0.978228 1.543393 3.261836 3.000369 0.000000 4.426413 3.959631 5.341998 2.148346 3.698711 3.259444 2.994884 0.978129 1.543678 2.568014 0.000000 4.144850 4.345762 5.052367 0.986937 1.847250 4.813624 4.433662 2.744710 2.997905 4.435638 2.998024 0.000000 5.053816 5.301580 5.935812 1.567216 2.552611 5.757915 5.348754 3.280615 3.650901 5.349213 3.649841 0.964783 0.000000 2.809443 3.100945 3.518582 3.097811 0.978101 3.962967 3.433015 3.961470 3.431230 4.198121 4.193012 2.809945 3.524874 0.000000 1.846184 2.256074 2.546057 3.426335 1.543674 3.431543 3.116208 4.192904 3.697371 3.701231 4.197922 3.132593 3.960473 0.978447 0.000000 3.880997 3.376631 4.639154 3.375847 2.998580 2.807920 1.844901 2.807902 1.845179 3.131516 3.129042 3.883335 4.644197 2.744282 2.995963 0.000000 4.640948 4.143552 5.315332 4.143088 3.652712 3.518616 2.546468 3.519498 2.547050 3.955550 3.954132 4.643289 5.321328 3.282199 3.650093 0.964532 0.000000 3.376040 3.109682 4.140873 3.109066 2.149767 3.098676 2.254877 3.099046 2.254928 3.429724 3.426622 3.378893 4.147867 1.776234 2.146880 0.986975 1.567533 0.000000 2.810388 3.102288 3.522486 3.098081 3.266761 3.967967 4.200535 3.962944 4.198381 3.440142 3.432747 2.808249 3.516887 3.773694 3.268182 4.816963 5.761772 4.413927 0.000000 3.134363 3.432344 3.959671 2.253842 2.576440 4.200317 4.206863 3.432349 3.701884 3.706220 3.116865 1.845180 2.544351 3.269204 3.005558 4.437369 5.352610 3.971312 0.978448 0.000000 1.847383 2.258839 2.550320 3.424526 2.999284 3.437732 3.704066 4.193582 4.202833 3.124559 3.697130 3.128566 3.952470 3.265134 2.574088 4.435242 5.350439 3.968168 0.978332 1.543443 0.000000 3.877986 3.373489 4.638288 3.378183 4.435949 2.810690 3.134686 2.812077 3.138036 1.848277 1.848851 3.883705 4.639974 4.815329 4.433460 4.150887 5.058479 4.350344 2.744285 2.997905 2.996951 0.000000 4.638468 4.141502 5.315698 4.144017 5.350543 3.524028 3.960936 3.523013 3.962795 2.551903 2.551351 4.641930 5.313846 5.760003 5.348846 5.059048 5.941047 5.305761 3.280768 3.650066 3.650845 0.964691 0.000000 3.372956 3.106805 4.140741 3.109369 3.967777 3.101866 3.431503 3.100923 3.432940 2.260068 2.256950 3.377189 4.140706 4.411012 3.966221 4.349256 5.304356 4.323554 1.775737 2.148106 2.147045 0.987032 1.567563 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1029,2.0471,1.305;.1205,2.1507,.3235;.1528,2.9343,1.6806;-.1284,-2.1586,.2524;1.2207,-.8699,1.5184;.1307,1.9049,-1.4349;.8665,1.2623,-1.4854;-.0895,-1.8556,-1.4974;.718,-1.3045,-1.5269;-.674,1.3534,-1.5069;-.8227,-1.21,-1.5459;-.1373,-2.0902,1.2369;-.1994,-2.9902,1.5789;1.8642,-.134,1.4879;1.3105,.671,1.5418;2.0876,-.1001,-1.247;2.9852,-.146,-1.5969;2.1621,-.1205,-.2631;-1.903,.0836,1.4447;-1.3514,-.7234,1.487;-1.2593,.817,1.5151;-2.0559,.1444,-1.2947;-2.9453,.2006,-1.6639;-2.1538,.132,-.3126; 0.9061992 0.9048009 0.8787674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.849210909066 -611.849210909 1 6.097360769733e+02 -2.466255100066e+03 7.347207041078e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.49D+01 2.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 1.03D+00 2.22D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.22D-02 1.69D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.13D-05 8.10D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 4.57D-08 3.11D-05. 46 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 6.59D-11 1.14D-06. 4 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 5.07D-14 3.05D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 410 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.330 -0.008 87.292 -0.046 -0.063 89.437 81.620 0.003 81.584 -0.019 -0.028 81.955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3092.800S Thu May 4 16:55:18 2023 -19.12856 -19.12854 -19.12843 -19.12835 -19.11517 -19.11517 -19.11515 -19.11511 -1.02868 -1.01805 -1.01802 -1.01549 -1.00263 -0.99933 -0.99927 -0.99023 -0.54379 -0.54368 -0.54056 -0.53626 -0.52523 -0.52122 -0.52110 -0.52005 -0.45085 -0.42744 -0.40830 -0.40825 -0.39060 -0.39048 -0.38292 -0.36315 -0.33019 -0.33016 -0.32622 -0.32600 -0.31915 -0.31887 -0.31698 -0.31695 0.00725 0.04969 0.04971 0.05243 0.08845 0.09485 0.09489 0.10439 0.11037 0.12155 0.14389 0.14392 0.15034 0.15315 0.16209 0.16218 0.16461 0.19092 0.19419 0.19439 0.20217 0.22039 0.22058 0.22070 0.23257 0.24161 0.24751 0.24761 0.26305 0.26317 0.26388 0.26759 0.28182 0.28194 0.28761 0.29047 0.29166 0.29604 0.29656 0.29724 0.32138 0.42287 0.42339 0.45891 0.47327 0.47857 0.47880 0.51379 0.52021 0.53493 0.54791 0.54806 0.55579 0.56423 0.56853 0.58246 0.58285 0.62461 0.63229 0.63323 0.65041 0.65081 0.66920 0.67716 0.91667 0.93351 0.93369 0.97859 0.97879 0.99098 1.00054 1.01296 1.03519 1.03557 1.03608 1.04732 1.04768 1.04995 1.05201 1.05873 1.07588 1.07626 1.09795 1.09862 1.11020 1.11449 1.12135 1.17431 1.22217 1.23018 1.26949 1.26974 1.28866 1.28899 1.30647 1.31681 1.35124 1.36375 1.38082 1.38251 1.38723 1.39776 1.45193 1.45206 1.47081 1.47394 1.47445 1.48780 1.48831 1.49558 1.52782 1.55261 1.59880 1.59909 1.61647 1.62241 1.65447 1.69101 1.69119 1.70032 1.73084 1.74886 1.79002 1.79070 1.81100 1.82202 1.82641 1.82718 2.04332 2.05299 2.05335 2.05809 2.14775 2.16238 2.24318 2.24440 2.35761 2.36531 2.37159 2.37257 2.39563 2.40868 2.40964 2.45666 2.52268 2.53155 2.53216 2.55104 2.66760 2.66786 2.69200 2.71255 2.73835 2.73898 2.74383 2.78803 2.83156 2.86157 2.86213 2.86267 3.06488 3.08718 3.08737 3.08884 3.09833 3.09850 3.11044 3.12664 3.13304 3.15943 3.16996 3.17039 3.17196 3.19355 3.21121 3.21162 3.27792 3.31758 3.31777 3.32615 3.34696 3.34749 3.37341 3.43072 3.70104 3.70175 3.70187 3.72365 3.74003 3.74011 3.74026 3.74499 3.90938 3.91705 3.92640 3.92675 3.94164 3.95705 3.95719 3.96914 5.00737 5.00775 5.00803 5.02913 5.02929 5.03011 5.04971 5.09114 5.37112 5.38614 5.38633 5.45488 5.45524 5.45833 5.53178 5.54230 5.64328 5.65981 5.66506 5.66541 5.67223 5.68095 5.76895 5.77003 49.90800 49.92170 49.92425 49.92434 49.93403 49.93434 49.94790 49.98408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.776126 0.397092 0.359585 0.396593 0.374082 -0.727763 0.374394 -0.728711 0.374405 0.373040 0.374285 -0.776111 0.359630 -0.728071 0.373792 -0.776404 0.359847 0.396662 -0.728050 0.374387 0.373392 -0.776724 0.359818 0.396958 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.019450 0.019671 0.019979 -0.019889 0.019803 -0.019895 0.019729 -0.019949 -0.00000 4.95880943e-03 -1.89875129e-03 -4.18942844e-03 8.73298075e+01 -8.38330838e-03 8.72915992e+01 -4.61836998e-02 -6.30309534e-02 8.94370540e+01 -13.4981 -0.0010 0.0010 0.0011 8.2713 9.4783 58.3308 59.3186 70.3347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -611.8492109 3.213E-9 1.091E-4 0.1965669 0.2162342 -611.6329767 -611.6320325 -611.6980528 3.203306,3.2692137,-6.4725197,-0.0064116,0.1732546,0.4015964 C01 [X(H16O8)] -0.0050333 0.0016871 0.0041912 -0.9782269 0.0724125 0.0220487 0.0746801 -0.9480912 0.0318309 0.0581101 0.073228 -1.1360807 0.3884091 -0.0462189 -0.0972354 -0.0458774 0.3717143 -0.12836 -0.0859031 -0.114466 1.0741063 0.3680861 -0.0686831 0.0033736 -0.0678404 0.3390442 0.0036791 -0.0420917 -0.0520582 0.3833692 0.3821382 -0.0559473 0.0640711 -0.05561 0.3557993 0.0699729 0.0530006 0.0558341 1.0937075 0.3518231 0.0784678 0.0052434 0.0137458 0.8649178 -0.0144176 0.0058268 -0.0187445 0.423079 -1.0111543 0.1398535 0.0269506 0.1387872 -0.950938 0.0328833 0.0141369 0.0162955 -1.1770865 0.8650588 -0.015273 0.0413491 -0.0796415 0.351871 -0.0012044 0.0450639 0.0033576 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AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-solo CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.9645995488 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0239146815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987056 0.000000 0.964686 1.567394 0.000000 4.341631 4.317053 5.296838 0.000000 3.131161 3.429560 3.954587 2.254672 0.000000 2.743732 1.775573 3.281252 4.407493 4.196354 0.000000 2.997568 2.148956 3.650851 3.963841 3.700557 0.978242 0.000000 4.808518 4.405721 5.753400 1.776190 3.432610 3.767486 3.261200 0.000000 4.430718 3.964736 5.345534 2.147509 3.116930 3.263940 2.571355 0.978103 0.000000 2.998637 2.148874 3.652847 3.965711 4.205399 0.978228 1.543393 3.261836 3.000369 0.000000 4.426413 3.959631 5.341998 2.148346 3.698711 3.259444 2.994884 0.978129 1.543678 2.568014 0.000000 4.144850 4.345762 5.052367 0.986937 1.847250 4.813624 4.433662 2.744710 2.997905 4.435638 2.998024 0.000000 5.053816 5.301580 5.935812 1.567216 2.552611 5.757915 5.348754 3.280615 3.650901 5.349213 3.649841 0.964783 0.000000 2.809443 3.100945 3.518582 3.097811 0.978101 3.962967 3.433015 3.961470 3.431230 4.198121 4.193012 2.809945 3.524874 0.000000 1.846184 2.256074 2.546057 3.426335 1.543674 3.431543 3.116208 4.192904 3.697371 3.701231 4.197922 3.132593 3.960473 0.978447 0.000000 3.880997 3.376631 4.639154 3.375847 2.998580 2.807920 1.844901 2.807902 1.845179 3.131516 3.129042 3.883335 4.644197 2.744282 2.995963 0.000000 4.640948 4.143552 5.315332 4.143088 3.652712 3.518616 2.546468 3.519498 2.547050 3.955550 3.954132 4.643289 5.321328 3.282199 3.650093 0.964532 0.000000 3.376040 3.109682 4.140873 3.109066 2.149767 3.098676 2.254877 3.099046 2.254928 3.429724 3.426622 3.378893 4.147867 1.776234 2.146880 0.986975 1.567533 0.000000 2.810388 3.102288 3.522486 3.098081 3.266761 3.967967 4.200535 3.962944 4.198381 3.440142 3.432747 2.808249 3.516887 3.773694 3.268182 4.816963 5.761772 4.413927 0.000000 3.134363 3.432344 3.959671 2.253842 2.576440 4.200317 4.206863 3.432349 3.701884 3.706220 3.116865 1.845180 2.544351 3.269204 3.005558 4.437369 5.352610 3.971312 0.978448 0.000000 1.847383 2.258839 2.550320 3.424526 2.999284 3.437732 3.704066 4.193582 4.202833 3.124559 3.697130 3.128566 3.952470 3.265134 2.574088 4.435242 5.350439 3.968168 0.978332 1.543443 0.000000 3.877986 3.373489 4.638288 3.378183 4.435949 2.810690 3.134686 2.812077 3.138036 1.848277 1.848851 3.883705 4.639974 4.815329 4.433460 4.150887 5.058479 4.350344 2.744285 2.997905 2.996951 0.000000 4.638468 4.141502 5.315698 4.144017 5.350543 3.524028 3.960936 3.523013 3.962795 2.551903 2.551351 4.641930 5.313846 5.760003 5.348846 5.059048 5.941047 5.305761 3.280768 3.650066 3.650845 0.964691 0.000000 3.372956 3.106805 4.140741 3.109369 3.967777 3.101866 3.431503 3.100923 3.432940 2.260068 2.256950 3.377189 4.140706 4.411012 3.966221 4.349256 5.304356 4.323554 1.775737 2.148106 2.147045 0.987032 1.567563 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1029,2.0471,1.305;.1205,2.1507,.3235;.1528,2.9343,1.6806;-.1284,-2.1586,.2524;1.2207,-.8699,1.5184;.1307,1.9049,-1.4349;.8665,1.2623,-1.4854;-.0895,-1.8556,-1.4974;.718,-1.3045,-1.5269;-.674,1.3534,-1.5069;-.8227,-1.21,-1.5459;-.1373,-2.0902,1.2369;-.1994,-2.9902,1.5789;1.8642,-.134,1.4879;1.3105,.671,1.5418;2.0876,-.1001,-1.247;2.9852,-.146,-1.5969;2.1621,-.1205,-.2631;-1.903,.0836,1.4447;-1.3514,-.7234,1.487;-1.2593,.817,1.5151;-2.0559,.1444,-1.2947;-2.9453,.2006,-1.6639;-2.1538,.132,-.3126; 0.9061992 0.9048009 0.8787674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.849210909069 -611.849210909 1 6.097360576432e+02 -2.466255094776e+03 7.347207181481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT64.200S Thu May 4 16:55:27 2023 -19.12856 -19.12854 -19.12843 -19.12835 -19.11517 -19.11517 -19.11515 -19.11511 -1.02868 -1.01805 -1.01802 -1.01549 -1.00263 -0.99933 -0.99927 -0.99023 -0.54379 -0.54368 -0.54056 -0.53626 -0.52523 -0.52122 -0.52110 -0.52005 -0.45085 -0.42744 -0.40830 -0.40825 -0.39060 -0.39048 -0.38292 -0.36315 -0.33019 -0.33016 -0.32622 -0.32600 -0.31915 -0.31887 -0.31698 -0.31695 0.00726 0.04969 0.04971 0.05243 0.08845 0.09485 0.09489 0.10439 0.11037 0.12155 0.14389 0.14392 0.15034 0.15315 0.16209 0.16218 0.16461 0.19092 0.19419 0.19439 0.20217 0.22039 0.22058 0.22070 0.23257 0.24161 0.24751 0.24761 0.26305 0.26317 0.26388 0.26759 0.28182 0.28194 0.28761 0.29047 0.29166 0.29604 0.29656 0.29724 0.32138 0.42287 0.42339 0.45891 0.47327 0.47857 0.47880 0.51379 0.52021 0.53493 0.54791 0.54806 0.55579 0.56423 0.56853 0.58246 0.58285 0.62461 0.63229 0.63323 0.65041 0.65081 0.66920 0.67716 0.91667 0.93351 0.93369 0.97859 0.97879 0.99098 1.00054 1.01296 1.03519 1.03557 1.03608 1.04732 1.04768 1.04995 1.05201 1.05873 1.07588 1.07626 1.09795 1.09862 1.11020 1.11449 1.12135 1.17431 1.22218 1.23018 1.26949 1.26974 1.28866 1.28899 1.30647 1.31681 1.35124 1.36375 1.38082 1.38251 1.38723 1.39776 1.45193 1.45206 1.47081 1.47394 1.47445 1.48780 1.48831 1.49558 1.52782 1.55261 1.59880 1.59909 1.61647 1.62241 1.65447 1.69101 1.69119 1.70032 1.73084 1.74886 1.79002 1.79070 1.81100 1.82202 1.82641 1.82718 2.04332 2.05299 2.05335 2.05809 2.14775 2.16238 2.24318 2.24440 2.35761 2.36531 2.37159 2.37257 2.39563 2.40868 2.40964 2.45666 2.52268 2.53155 2.53216 2.55104 2.66760 2.66786 2.69200 2.71255 2.73835 2.73898 2.74383 2.78803 2.83156 2.86157 2.86213 2.86267 3.06488 3.08718 3.08737 3.08884 3.09833 3.09850 3.11044 3.12664 3.13304 3.15943 3.16996 3.17039 3.17196 3.19355 3.21121 3.21162 3.27792 3.31758 3.31777 3.32615 3.34696 3.34749 3.37341 3.43072 3.70104 3.70175 3.70187 3.72365 3.74003 3.74011 3.74026 3.74499 3.90938 3.91705 3.92640 3.92675 3.94164 3.95705 3.95719 3.96914 5.00737 5.00775 5.00803 5.02913 5.02929 5.03011 5.04971 5.09114 5.37112 5.38614 5.38633 5.45488 5.45524 5.45833 5.53178 5.54230 5.64328 5.65981 5.66506 5.66541 5.67223 5.68095 5.76895 5.77003 49.90800 49.92170 49.92425 49.92434 49.93403 49.93434 49.94790 49.98408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.776126 0.397092 0.359585 0.396593 0.374082 -0.727762 0.374393 -0.728711 0.374405 0.373040 0.374285 -0.776112 0.359630 -0.728072 0.373793 -0.776403 0.359847 0.396662 -0.728050 0.374387 0.373392 -0.776724 0.359817 0.396958 -0.00000 0.0126 -0.0048 -0.0107 0.0172 -49.0671 -49.0580 -62.1527 0.0507 0.1382 0.2280 4.3588 4.3679 -8.7267 0.0507 0.1382 0.2280 2.3900 -3.0367 -0.0619 -1.0662 0.7775 -59.9007 -1.2538 2.1626 59.7702 7.1272 -562.3732 -560.7051 -706.8109 -8.3695 1.5064 8.8902 2.3264 0.6530 1.0894 -234.6346 -224.2280 -223.8715 -0.1437 -0.0242 0.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8492109 RMSD=4.920e-09 Dipole=-0.0050327,0.0016874,0.0041922 Quadrupole=3.2033035,3.2692131,-6.4725166,-0.0064069,0.1732557,0.4015989 PG=C01 [X(H16O8)] 0 1.3346091674 1.6200713704 -1.2041085542 0 1.3699054184 1.6483808585 -0.2180899718 0 1.9037732812 2.3299303555 -1.5246883571 0 -1.3515051128 -1.697326396 -0.4107490754 0 -1.451893856 0.2378603101 -1.5633642902 0 1.1583764213 1.3669940811 1.5222364253 0 0.1807983849 1.3863856512 1.5526152282 0 -1.2143205091 -1.5546636099 1.3543797022 0 -1.4399384064 -0.6065294399 1.4369886426 0 1.3795196956 0.4142762722 1.5410444258 0 -0.238838627 -1.5761201354 1.423010689 0 -1.2773736177 -1.5928744145 -1.389339797 0 -1.8304831631 -2.2766902658 -1.7859159734 0 -1.4319443381 1.2115699614 -1.4729578568 0 -0.4794647584 1.4346409073 -1.4924593259 0 -1.6337789027 1.2202561451 1.2638777358 0 -2.3353511211 1.7698981249 1.6326750941 0 -1.68108652 1.3154585072 0.2826451201 0 1.496012928 -1.1688483464 -1.5109581251 0 0.5457572787 -1.3890507203 -1.587680081 0 1.5163050448 -0.1907813941 -1.5213184812 0 1.5900686442 -1.3941188442 1.2224479636 0 2.2768132234 -1.9744715458 1.5720207951 0 1.6754998311 -1.4093467702 0.2392376276 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-solo CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 509.9645995488 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0239146815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987056 0.000000 0.964686 1.567394 0.000000 4.341631 4.317053 5.296838 0.000000 3.131161 3.429560 3.954587 2.254672 0.000000 2.743732 1.775573 3.281252 4.407493 4.196354 0.000000 2.997568 2.148956 3.650851 3.963841 3.700557 0.978242 0.000000 4.808518 4.405721 5.753400 1.776190 3.432610 3.767486 3.261200 0.000000 4.430718 3.964736 5.345534 2.147509 3.116930 3.263940 2.571355 0.978103 0.000000 2.998637 2.148874 3.652847 3.965711 4.205399 0.978228 1.543393 3.261836 3.000369 0.000000 4.426413 3.959631 5.341998 2.148346 3.698711 3.259444 2.994884 0.978129 1.543678 2.568014 0.000000 4.144850 4.345762 5.052367 0.986937 1.847250 4.813624 4.433662 2.744710 2.997905 4.435638 2.998024 0.000000 5.053816 5.301580 5.935812 1.567216 2.552611 5.757915 5.348754 3.280615 3.650901 5.349213 3.649841 0.964783 0.000000 2.809443 3.100945 3.518582 3.097811 0.978101 3.962967 3.433015 3.961470 3.431230 4.198121 4.193012 2.809945 3.524874 0.000000 1.846184 2.256074 2.546057 3.426335 1.543674 3.431543 3.116208 4.192904 3.697371 3.701231 4.197922 3.132593 3.960473 0.978447 0.000000 3.880997 3.376631 4.639154 3.375847 2.998580 2.807920 1.844901 2.807902 1.845179 3.131516 3.129042 3.883335 4.644197 2.744282 2.995963 0.000000 4.640948 4.143552 5.315332 4.143088 3.652712 3.518616 2.546468 3.519498 2.547050 3.955550 3.954132 4.643289 5.321328 3.282199 3.650093 0.964532 0.000000 3.376040 3.109682 4.140873 3.109066 2.149767 3.098676 2.254877 3.099046 2.254928 3.429724 3.426622 3.378893 4.147867 1.776234 2.146880 0.986975 1.567533 0.000000 2.810388 3.102288 3.522486 3.098081 3.266761 3.967967 4.200535 3.962944 4.198381 3.440142 3.432747 2.808249 3.516887 3.773694 3.268182 4.816963 5.761772 4.413927 0.000000 3.134363 3.432344 3.959671 2.253842 2.576440 4.200317 4.206863 3.432349 3.701884 3.706220 3.116865 1.845180 2.544351 3.269204 3.005558 4.437369 5.352610 3.971312 0.978448 0.000000 1.847383 2.258839 2.550320 3.424526 2.999284 3.437732 3.704066 4.193582 4.202833 3.124559 3.697130 3.128566 3.952470 3.265134 2.574088 4.435242 5.350439 3.968168 0.978332 1.543443 0.000000 3.877986 3.373489 4.638288 3.378183 4.435949 2.810690 3.134686 2.812077 3.138036 1.848277 1.848851 3.883705 4.639974 4.815329 4.433460 4.150887 5.058479 4.350344 2.744285 2.997905 2.996951 0.000000 4.638468 4.141502 5.315698 4.144017 5.350543 3.524028 3.960936 3.523013 3.962795 2.551903 2.551351 4.641930 5.313846 5.760003 5.348846 5.059048 5.941047 5.305761 3.280768 3.650066 3.650845 0.964691 0.000000 3.372956 3.106805 4.140741 3.109369 3.967777 3.101866 3.431503 3.100923 3.432940 2.260068 2.256950 3.377189 4.140706 4.411012 3.966221 4.349256 5.304356 4.323554 1.775737 2.148106 2.147045 0.987032 1.567563 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1029,2.0471,1.305;.1205,2.1507,.3235;.1528,2.9343,1.6806;-.1284,-2.1586,.2524;1.2207,-.8699,1.5184;.1307,1.9049,-1.4349;.8665,1.2623,-1.4854;-.0895,-1.8556,-1.4974;.718,-1.3045,-1.5269;-.674,1.3534,-1.5069;-.8227,-1.21,-1.5459;-.1373,-2.0902,1.2369;-.1994,-2.9902,1.5789;1.8642,-.134,1.4879;1.3105,.671,1.5418;2.0876,-.1001,-1.247;2.9852,-.146,-1.5969;2.1621,-.1205,-.2631;-1.903,.0836,1.4447;-1.3514,-.7234,1.487;-1.2593,.817,1.5151;-2.0559,.1444,-1.2947;-2.9453,.2006,-1.6639;-2.1538,.132,-.3126; 0.9061992 0.9048009 0.8787674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 272 RedAO= T EigKep= 3.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.849210909069 -611.849210909 1 6.097360576432e+02 -2.466255094776e+03 7.347207181481e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9327 156.30 0.0186 0.000 40 41 0.69028 -611.557691242 2 Singlet-A 7.9335 156.28 0.0183 0.000 39 41 0.69031 3 Singlet-A 7.9806 155.36 0.0000 0.000 38 41 0.69279 4 Singlet-A 8.0257 154.48 0.2547 0.000 37 41 0.69282 5 Singlet-A 8.1133 152.82 0.0000 0.000 33 42 0.11020 34 43 0.10799 35 41 0.67542 36 44 0.11339 6 Singlet-A 8.1265 152.57 0.0000 0.000 35 44 0.10943 36 41 0.67859 7 Singlet-A 8.2586 150.13 0.1298 0.000 33 41 0.13275 34 41 0.66129 35 43 0.12113 8 Singlet-A 8.2594 150.11 0.1311 0.000 33 41 0.66118 34 41 -0.13278 35 42 0.11365 9 Singlet-A 9.1264 135.85 0.0001 0.000 33 42 -0.15477 34 43 -0.14006 35 41 0.13452 36 44 -0.18398 39 42 0.44543 40 42 0.12401 40 43 0.41289 10 Singlet-A 9.1279 135.83 0.0001 0.000 33 42 -0.10333 34 43 0.12403 35 44 -0.18105 36 41 0.11865 39 42 0.24579 39 43 0.33699 40 42 0.35977 40 43 -0.30932 11 Singlet-A 9.1328 135.76 0.0000 0.000 32 41 0.58792 37 44 -0.28371 39 43 0.18198 40 42 -0.11244 12 Singlet-A 9.1513 135.48 0.0266 0.000 33 41 -0.16895 33 44 0.11108 34 44 0.15546 35 42 0.32480 35 43 -0.15092 36 42 0.19413 36 43 0.31190 37 42 -0.11838 40 44 -0.32321 13 Singlet-A 9.1520 135.47 0.0265 0.000 33 44 0.15634 34 41 -0.16909 34 44 -0.11192 35 42 0.12596 35 43 0.34164 36 42 0.32552 36 43 -0.16778 37 43 0.11207 39 44 -0.32127 14 Singlet-A 9.1984 134.79 0.0002 0.000 32 41 0.27101 39 42 -0.11811 39 43 -0.42402 40 42 0.43756 15 Singlet-A 9.2110 134.61 0.1493 0.000 38 44 0.14308 39 42 -0.36865 39 43 0.31006 40 42 0.28026 40 43 0.37021 16 Singlet-A 9.2125 134.58 0.0001 0.000 37 43 0.24690 38 42 -0.32823 38 43 0.55081 39 44 0.10432 17 Singlet-A 9.2131 134.57 0.0028 0.000 37 42 -0.31504 38 42 0.51048 38 43 0.31719 40 44 0.10594 18 Singlet-A 9.2365 134.23 0.0140 0.000 35 43 -0.18905 36 43 0.11998 37 42 0.49253 37 43 0.28466 38 42 0.21532 39 44 -0.13406 40 44 0.14279 19 Singlet-A 9.2373 134.22 0.0140 0.000 35 42 -0.18301 36 42 -0.13528 37 42 -0.28319 37 43 0.51291 38 43 -0.15406 39 44 -0.15158 40 44 -0.13573 20 Singlet-A 9.2640 133.83 0.0000 0.000 33 42 0.33697 34 43 0.33968 35 41 -0.15044 36 44 0.35818 39 42 0.21350 40 43 0.21751 PT2879S Thu May 4 17:01:28 2023 -19.12856 -19.12854 -19.12843 -19.12835 -19.11517 -19.11517 -19.11515 -19.11511 -1.02868 -1.01805 -1.01802 -1.01549 -1.00263 -0.99933 -0.99927 -0.99023 -0.54379 -0.54368 -0.54056 -0.53626 -0.52523 -0.52122 -0.52110 -0.52005 -0.45085 -0.42744 -0.40830 -0.40825 -0.39060 -0.39048 -0.38292 -0.36315 -0.33019 -0.33016 -0.32622 -0.32600 -0.31915 -0.31887 -0.31698 -0.31695 0.00726 0.04969 0.04971 0.05243 0.08845 0.09485 0.09489 0.10439 0.11037 0.12155 0.14389 0.14392 0.15034 0.15315 0.16209 0.16218 0.16461 0.19092 0.19419 0.19439 0.20217 0.22039 0.22058 0.22070 0.23257 0.24161 0.24751 0.24761 0.26305 0.26317 0.26388 0.26759 0.28182 0.28194 0.28761 0.29047 0.29166 0.29604 0.29656 0.29724 0.32138 0.42287 0.42339 0.45891 0.47327 0.47857 0.47880 0.51379 0.52021 0.53493 0.54791 0.54806 0.55579 0.56423 0.56853 0.58246 0.58285 0.62461 0.63229 0.63323 0.65041 0.65081 0.66920 0.67716 0.91667 0.93351 0.93369 0.97859 0.97879 0.99098 1.00054 1.01296 1.03519 1.03557 1.03608 1.04732 1.04768 1.04995 1.05201 1.05873 1.07588 1.07626 1.09795 1.09862 1.11020 1.11449 1.12135 1.17431 1.22218 1.23018 1.26949 1.26974 1.28866 1.28899 1.30647 1.31681 1.35124 1.36375 1.38082 1.38251 1.38723 1.39776 1.45193 1.45206 1.47081 1.47394 1.47445 1.48780 1.48831 1.49558 1.52782 1.55261 1.59880 1.59909 1.61647 1.62241 1.65447 1.69101 1.69119 1.70032 1.73084 1.74886 1.79002 1.79070 1.81100 1.82202 1.82641 1.82718 2.04332 2.05299 2.05335 2.05809 2.14775 2.16238 2.24318 2.24440 2.35761 2.36531 2.37159 2.37257 2.39563 2.40868 2.40964 2.45666 2.52268 2.53155 2.53216 2.55104 2.66760 2.66786 2.69200 2.71255 2.73835 2.73898 2.74383 2.78803 2.83156 2.86157 2.86213 2.86267 3.06488 3.08718 3.08737 3.08884 3.09833 3.09850 3.11044 3.12664 3.13304 3.15943 3.16996 3.17039 3.17196 3.19355 3.21121 3.21162 3.27792 3.31758 3.31777 3.32615 3.34696 3.34749 3.37341 3.43072 3.70104 3.70175 3.70187 3.72365 3.74003 3.74011 3.74026 3.74499 3.90938 3.91705 3.92640 3.92675 3.94164 3.95705 3.95719 3.96914 5.00737 5.00775 5.00803 5.02913 5.02929 5.03011 5.04971 5.09114 5.37112 5.38614 5.38633 5.45488 5.45524 5.45833 5.53178 5.54230 5.64328 5.65981 5.66506 5.66541 5.67223 5.68095 5.76895 5.77003 49.90800 49.92170 49.92425 49.92434 49.93403 49.93434 49.94790 49.98408 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.776126 0.397092 0.359585 0.396593 0.374082 -0.727762 0.374393 -0.728711 0.374405 0.373040 0.374285 -0.776112 0.359630 -0.728072 0.373793 -0.776403 0.359847 0.396662 -0.728050 0.374387 0.373392 -0.776724 0.359817 0.396958 -0.00000 0.0126 -0.0048 -0.0107 0.0172 -49.0671 -49.0580 -62.1527 0.0507 0.1382 0.2280 4.3588 4.3679 -8.7267 0.0507 0.1382 0.2280 2.3900 -3.0367 -0.0619 -1.0662 0.7775 -59.9007 -1.2538 2.1626 59.7702 7.1272 -562.3732 -560.7051 -706.8109 -8.3695 1.5064 8.8902 2.3264 0.6530 1.0894 -234.6346 -224.2280 -223.8715 -0.1437 -0.0242 0.0766 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8492109 RMSD=4.920e-09 PG=C01 [X(H16O8)] 0 1.3346091674 1.6200713704 -1.2041085542 0 1.3699054184 1.6483808585 -0.2180899718 0 1.9037732812 2.3299303555 -1.5246883571 0 -1.3515051128 -1.697326396 -0.4107490754 0 -1.451893856 0.2378603101 -1.5633642902 0 1.1583764213 1.3669940811 1.5222364253 0 0.1807983849 1.3863856512 1.5526152282 0 -1.2143205091 -1.5546636099 1.3543797022 0 -1.4399384064 -0.6065294399 1.4369886426 0 1.3795196956 0.4142762722 1.5410444258 0 -0.238838627 -1.5761201354 1.423010689 0 -1.2773736177 -1.5928744145 -1.389339797 0 -1.8304831631 -2.2766902658 -1.7859159734 0 -1.4319443381 1.2115699614 -1.4729578568 0 -0.4794647584 1.4346409073 -1.4924593259 0 -1.6337789027 1.2202561451 1.2638777358 0 -2.3353511211 1.7698981249 1.6326750941 0 -1.68108652 1.3154585072 0.2826451201 0 1.496012928 -1.1688483464 -1.5109581251 0 0.5457572787 -1.3890507203 -1.587680081 0 1.5163050448 -0.1907813941 -1.5213184812 0 1.5900686442 -1.3941188442 1.2224479636 0 2.2768132234 -1.9744715458 1.5720207951 0 1.6754998311 -1.4093467702 0.2392376276 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3346,1.6201,-1.2041;1.3699,1.6484,-.2181;1.9038,2.3299,-1.5247;-1.3515,-1.6973,-.4107;-1.4519,.2379,-1.5634;1.1584,1.367,1.5222;.1808,1.3864,1.5526;-1.2143,-1.5547,1.3544;-1.4399,-.6065,1.437;1.3795,.4143,1.541;-.2388,-1.5761,1.423;-1.2774,-1.5929,-1.3893;-1.8305,-2.2767,-1.7859;-1.4319,1.2116,-1.473;-.4795,1.4346,-1.4925;-1.6338,1.2203,1.2639;-2.3354,1.7699,1.6327;-1.6811,1.3155,.2826;1.496,-1.1688,-1.511;.5458,-1.3891,-1.5877;1.5163,-.1908,-1.5213;1.5901,-1.3941,1.2224;2.2768,-1.9745,1.572;1.6755,-1.4093,.2392; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-solo CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 504 A 456 A 456 640 504 40 40 509.9645995488 24 24 24 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0239146815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.987056 0.000000 0.964686 1.567394 0.000000 4.341631 4.317053 5.296838 0.000000 3.131161 3.429560 3.954587 2.254672 0.000000 2.743732 1.775573 3.281252 4.407493 4.196354 0.000000 2.997568 2.148956 3.650851 3.963841 3.700557 0.978242 0.000000 4.808518 4.405721 5.753400 1.776190 3.432610 3.767486 3.261200 0.000000 4.430718 3.964736 5.345534 2.147509 3.116930 3.263940 2.571355 0.978103 0.000000 2.998637 2.148874 3.652847 3.965711 4.205399 0.978228 1.543393 3.261836 3.000369 0.000000 4.426413 3.959631 5.341998 2.148346 3.698711 3.259444 2.994884 0.978129 1.543678 2.568014 0.000000 4.144850 4.345762 5.052367 0.986937 1.847250 4.813624 4.433662 2.744710 2.997905 4.435638 2.998024 0.000000 5.053816 5.301580 5.935812 1.567216 2.552611 5.757915 5.348754 3.280615 3.650901 5.349213 3.649841 0.964783 0.000000 2.809443 3.100945 3.518582 3.097811 0.978101 3.962967 3.433015 3.961470 3.431230 4.198121 4.193012 2.809945 3.524874 0.000000 1.846184 2.256074 2.546057 3.426335 1.543674 3.431543 3.116208 4.192904 3.697371 3.701231 4.197922 3.132593 3.960473 0.978447 0.000000 3.880997 3.376631 4.639154 3.375847 2.998580 2.807920 1.844901 2.807902 1.845179 3.131516 3.129042 3.883335 4.644197 2.744282 2.995963 0.000000 4.640948 4.143552 5.315332 4.143088 3.652712 3.518616 2.546468 3.519498 2.547050 3.955550 3.954132 4.643289 5.321328 3.282199 3.650093 0.964532 0.000000 3.376040 3.109682 4.140873 3.109066 2.149767 3.098676 2.254877 3.099046 2.254928 3.429724 3.426622 3.378893 4.147867 1.776234 2.146880 0.986975 1.567533 0.000000 2.810388 3.102288 3.522486 3.098081 3.266761 3.967967 4.200535 3.962944 4.198381 3.440142 3.432747 2.808249 3.516887 3.773694 3.268182 4.816963 5.761772 4.413927 0.000000 3.134363 3.432344 3.959671 2.253842 2.576440 4.200317 4.206863 3.432349 3.701884 3.706220 3.116865 1.845180 2.544351 3.269204 3.005558 4.437369 5.352610 3.971312 0.978448 0.000000 1.847383 2.258839 2.550320 3.424526 2.999284 3.437732 3.704066 4.193582 4.202833 3.124559 3.697130 3.128566 3.952470 3.265134 2.574088 4.435242 5.350439 3.968168 0.978332 1.543443 0.000000 3.877986 3.373489 4.638288 3.378183 4.435949 2.810690 3.134686 2.812077 3.138036 1.848277 1.848851 3.883705 4.639974 4.815329 4.433460 4.150887 5.058479 4.350344 2.744285 2.997905 2.996951 0.000000 4.638468 4.141502 5.315698 4.144017 5.350543 3.524028 3.960936 3.523013 3.962795 2.551903 2.551351 4.641930 5.313846 5.760003 5.348846 5.059048 5.941047 5.305761 3.280768 3.650066 3.650845 0.964691 0.000000 3.372956 3.106805 4.140741 3.109369 3.967777 3.101866 3.431503 3.100923 3.432940 2.260068 2.256950 3.377189 4.140706 4.411012 3.966221 4.349256 5.304356 4.323554 1.775737 2.148106 2.147045 0.987032 1.567563 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.1029,2.0471,1.305;.1205,2.1507,.3235;.1528,2.9343,1.6806;-.1284,-2.1586,.2524;1.2207,-.8699,1.5184;.1307,1.9049,-1.4349;.8665,1.2623,-1.4854;-.0895,-1.8556,-1.4974;.718,-1.3045,-1.5269;-.674,1.3534,-1.5069;-.8227,-1.21,-1.5459;-.1373,-2.0902,1.2369;-.1994,-2.9902,1.5789;1.8642,-.134,1.4879;1.3105,.671,1.5418;2.0876,-.1001,-1.247;2.9852,-.146,-1.5969;2.1621,-.1205,-.2631;-1.903,.0836,1.4447;-1.3514,-.7234,1.487;-1.2593,.817,1.5151;-2.0559,.1444,-1.2947;-2.9453,.2006,-1.6639;-2.1538,.132,-.3126; 0.9061992 0.9048009 0.8787674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 456 RedAO= T EigKep= 2.00D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.855507316349 -611.870596043992 -0.015088727644 -611.870660573582 -0.000064529590 -611.870671719870 -0.000011146288 -611.870677756748 -0.000006036878 -611.870677808684 -0.000000051936 -611.870677820022 -0.000000011337 -611.870677820430 -0.000000000409 -611.870677820 8 6.096818493959e+02 -2.466438732243e+03 7.349370969504e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT900S Thu May 4 17:03:21 2023 -19.12820 -19.12818 -19.12808 -19.12800 -19.11513 -19.11512 -19.11511 -19.11507 -1.02770 -1.01710 -1.01707 -1.01457 -1.00156 -0.99828 -0.99822 -0.98917 -0.54269 -0.54258 -0.53946 -0.53514 -0.52423 -0.52015 -0.52004 -0.51897 -0.45097 -0.42756 -0.40828 -0.40824 -0.39076 -0.39064 -0.38303 -0.36345 -0.33043 -0.33040 -0.32643 -0.32623 -0.31946 -0.31914 -0.31725 -0.31721 0.00639 0.04760 0.04763 0.05071 0.08664 0.09337 0.09341 0.10381 0.10992 0.12093 0.14291 0.14294 0.14802 0.15028 0.16012 0.16020 0.16288 0.18859 0.19264 0.19282 0.19947 0.21587 0.21706 0.21710 0.23077 0.23804 0.24289 0.24303 0.26106 0.26115 0.26321 0.26663 0.27959 0.27978 0.28343 0.28387 0.28632 0.28679 0.28851 0.29378 0.31024 0.39908 0.39947 0.42270 0.44913 0.46030 0.46469 0.46502 0.48953 0.50625 0.51122 0.51131 0.51148 0.51727 0.52617 0.52682 0.54830 0.54843 0.57614 0.57796 0.57853 0.58033 0.59454 0.59463 0.62307 0.63955 0.66482 0.66512 0.68668 0.68717 0.68823 0.68854 0.70766 0.71433 0.71459 0.79114 0.80662 0.80795 0.80842 0.83353 0.84233 0.84271 0.85854 0.86010 0.87271 0.87504 0.87539 0.88667 0.88732 0.88747 0.91430 0.92773 0.92828 0.93005 0.93538 0.95218 0.95661 0.98488 0.98878 0.98903 0.99474 1.00916 1.01636 1.01663 1.02428 1.03337 1.03387 1.04882 1.05154 1.05739 1.06360 1.08606 1.08647 1.11886 1.11965 1.14883 1.15374 1.15452 1.16410 1.17194 1.18238 1.18310 1.19142 1.20995 1.21616 1.22280 1.22549 1.22615 1.25496 1.27842 1.27907 1.31612 1.34186 1.34232 1.34294 1.35044 1.37382 1.37972 1.40650 1.41132 1.41222 1.45197 1.45272 1.46190 1.46374 1.47833 1.49713 1.50926 1.51002 1.52928 1.53252 1.53256 1.54767 1.58155 1.59841 1.59973 1.69160 1.69216 1.70511 1.71083 1.75428 1.76961 1.78240 1.78280 1.81328 1.86387 1.86447 1.97728 2.03973 2.04081 2.04233 2.06258 2.10229 2.10474 2.13769 2.16283 2.21886 2.21996 2.22148 2.29046 2.31844 2.31916 2.33087 2.34336 2.69714 2.69797 2.73835 2.73859 2.73867 2.74006 2.75836 2.78889 2.81860 2.87388 2.88060 2.88163 2.97693 3.00834 3.01290 3.01381 3.07615 3.15451 3.15499 3.16449 3.19787 3.23380 3.23478 3.23535 3.25629 3.25658 3.25700 3.30004 3.30835 3.30867 3.35706 3.36579 3.38317 3.39703 3.40815 3.40908 3.42683 3.42703 3.44631 3.44667 3.47374 3.47392 3.47623 3.48311 3.49567 3.49647 3.50399 3.51158 3.52044 3.53103 3.53148 3.53439 3.56457 3.58740 3.58782 3.61234 3.81960 3.83310 3.83332 3.84503 3.85739 3.85914 4.00230 4.00473 4.03209 4.03262 4.03320 4.04252 4.14855 4.14945 4.14975 4.16809 4.18113 4.18554 4.18570 4.19855 4.20572 4.24126 4.29132 4.29168 4.31453 4.34821 4.34999 4.36354 4.36538 4.39995 4.40015 4.43157 4.62854 4.65137 4.65186 4.65786 4.69363 4.69431 4.80041 4.80913 4.82332 4.84906 4.87381 4.87442 4.89076 4.90331 4.90455 4.90560 5.03443 5.04929 5.04946 5.05629 5.14084 5.15245 5.15286 5.18865 5.19763 5.21116 5.21153 5.22012 5.26220 5.26640 5.26671 5.28091 5.30277 5.30776 5.30877 5.30912 5.30930 5.32818 5.34024 5.34061 5.35309 5.35333 5.39701 5.40639 5.40728 5.40872 5.41066 5.41119 5.43918 5.47539 5.47589 5.47596 5.52368 5.52613 5.52633 5.53108 5.56617 5.56844 5.57169 5.59730 5.60851 5.60865 5.61073 5.62023 5.65653 5.65885 5.70796 5.70836 5.75249 5.75342 5.78437 5.78720 5.81775 5.81906 5.84197 5.85001 5.85633 5.88434 5.88499 5.93665 6.95712 6.95726 6.96006 6.98046 7.00595 7.01689 7.01760 7.01895 7.03047 7.04804 7.06537 7.06564 7.11941 7.11976 7.12378 7.20326 14.36413 14.36470 14.36471 14.36714 14.38200 14.38706 14.38836 14.38852 14.39521 14.40115 14.40656 14.40670 14.42233 14.44285 14.44309 14.45480 14.46796 14.46849 14.48934 14.49249 14.49408 14.49470 14.50350 14.51675 14.66392 14.67759 14.67797 14.68867 14.70356 14.71134 14.71157 14.71624 15.06072 15.06097 15.06359 15.07151 15.08062 15.08597 15.08873 15.08904 50.02906 50.03747 50.03761 50.04151 50.08248 50.08336 50.08356 50.10350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.746519 0.441213 0.322095 0.441041 0.397764 -0.812756 0.399003 -0.814076 0.399273 0.396905 0.398316 -0.746398 0.322143 -0.813547 0.399157 -0.746185 0.322082 0.440554 -0.814166 0.399369 0.397944 -0.746807 0.322256 0.441339 -0.00000 0.0122 -0.0042 -0.0099 0.0162 -48.4651 -48.4567 -61.3132 0.0493 0.1360 0.2236 4.2799 4.2883 -8.5682 0.0493 0.1360 0.2236 2.3208 -2.9443 -0.0575 -1.0376 0.7549 -58.1865 -1.2185 2.0976 58.0608 6.9229 -556.4381 -554.7888 -703.0919 -8.7022 1.4055 9.2280 2.2053 0.7770 1.2413 -234.4814 -219.8352 -219.4898 -0.2191 -0.0717 0.0692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-149 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8706778 RMSD=6.133e-09 Dipole=-0.0047532,0.0017641,0.0038892 Quadrupole=3.1454261,3.2095301,-6.3549561,-0.0064837,0.1704131,0.3942065 PG=C01 [X(H16O8)] 0 1.3346091674 1.6200713704 -1.2041085542 0 1.3699054184 1.6483808585 -0.2180899718 0 1.9037732812 2.3299303555 -1.5246883571 0 -1.3515051128 -1.697326396 -0.4107490754 0 -1.451893856 0.2378603101 -1.5633642902 0 1.1583764213 1.3669940811 1.5222364253 0 0.1807983849 1.3863856512 1.5526152282 0 -1.2143205091 -1.5546636099 1.3543797022 0 -1.4399384064 -0.6065294399 1.4369886426 0 1.3795196956 0.4142762722 1.5410444258 0 -0.238838627 -1.5761201354 1.423010689 0 -1.2773736177 -1.5928744145 -1.389339797 0 -1.8304831631 -2.2766902658 -1.7859159734 0 -1.4319443381 1.2115699614 -1.4729578568 0 -0.4794647584 1.4346409073 -1.4924593259 0 -1.6337789027 1.2202561451 1.2638777358 0 -2.3353511211 1.7698981249 1.6326750941 0 -1.68108652 1.3154585072 0.2826451201 0 1.496012928 -1.1688483464 -1.5109581251 0 0.5457572787 -1.3890507203 -1.587680081 0 1.5163050448 -0.1907813941 -1.5213184812 0 1.5900686442 -1.3941188442 1.2224479636 0 2.2768132234 -1.9744715458 1.5720207951 0 1.6754998311 -1.4093467702 0.2392376276