Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF1 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 12 12 20 20 136 (5D, 7F) 6-311+G(d,p) 30 30 C1[X(H8O4)] C1[X(H8O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 0 1 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9534,.0834,.0189;1.2979,.8171,-.0095;2.4367,.1414,-.8145;.1424,-2.4379,.814;-1.9534,-.0832,.0189;-1.2981,-.817,-.0097;-.0834,1.9534,-.019;-.1426,2.4382,.8135;-2.4369,-.1412,-.8143;-.8171,1.2979,.0098;.0834,-1.9533,-.0186;.817,-1.2977,.0101; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070766/Gau-46078.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070766/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9842 0.9651 1.7885 1.7888 0.9651 0.9842 0.9651 1.7885 1.7888 0.9651 0.9843 0.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 105.2918 98.7653 111.1185 105.289 98.7737 111.1199 111.217 98.7649 105.2849 111.2147 105.2858 98.7661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A13 A14 A15 A16 A17 A18 A19 A20 1 5 5 1 1 5 5 1 2 6 10 12 2 6 10 12 7 11 7 11 7 11 7 11 6 2 12 10 6 2 12 10 -1 -1 -1 -1 -2 -2 -2 -2 171.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.2035 171.2211 171.2262 178.6417 178.6139 178.6063 178.6045 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 12 -135.453 115.5693 111.0656 2.088 -115.661 -2.0682 135.3796 -111.0276 -2.0973 -115.6909 -111.0575 135.3489 -135.4482 115.577 111.0646 2.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 140 A 136 A 208 140 140.9290821751 12 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= 136 RedAO= T EigKep= 5.32D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Berny optimization. local minimum Step number 20 out of a maximum of 58 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00116 0.00239 0.00411 0.00729 0.01065 0.01591 0.03170 0.04044 0.04456 0.04849 0.05216 0.05334 0.05349 0.05649 0.06655 0.07812 0.07843 0.09090 0.09242 0.15626 0.35382 0.47194 0.48685 0.48697 0.50281 0.54173 0.54387 0.54397 1.24592 -4.95882350e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.86004 1.82374 3.37872 3.37953 1.82377 1.86006 1.82375 3.37872 3.37952 1.82378 1.86019 1.86018 1.83838 1.72366 1.93875 1.83841 1.72368 1.93874 1.93958 1.72390 1.83852 1.93951 1.83853 1.72391 2.98738 2.98737 2.98627 2.98627 3.11950 3.11985 3.11618 3.11616 -2.31486 2.06533 1.98797 0.08498 -2.06568 -0.08413 2.31544 -1.98618 -0.08376 -2.06538 -1.98586 2.31570 -2.31486 2.06531 1.98802 0.08500 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00002 0.00005 -0.00007 -0.00002 -0.00007 0.00005 -0.00014 -0.00014 0.00001 0.00001 0.00037 0.00032 -0.00003 -0.00002 0.00020 0.00025 0.00028 0.00033 -0.00020 -0.00020 -0.00016 -0.00017 -0.00025 -0.00024 -0.00022 -0.00021 0.00020 0.00025 0.00027 0.00032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00002 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00002 0.00005 -0.00007 -0.00002 -0.00007 0.00005 -0.00014 -0.00013 0.00001 0.00001 0.00037 0.00032 -0.00003 -0.00002 0.00020 0.00025 0.00028 0.00033 -0.00019 -0.00020 -0.00017 -0.00017 -0.00025 -0.00024 -0.00022 -0.00021 0.00020 0.00025 0.00027 0.00032 1.86004 1.82374 3.37870 3.37948 1.82377 1.86006 1.82376 3.37870 3.37946 1.82378 1.86017 1.86016 1.83833 1.72372 1.93873 1.83836 1.72373 1.93872 1.93955 1.72395 1.83846 1.93949 1.83847 1.72395 2.98724 2.98723 2.98628 2.98628 3.11986 3.12017 3.11616 3.11614 -2.31466 2.06558 1.98825 0.08531 -2.06588 -0.08433 2.31528 -1.98636 -0.08401 -2.06562 -1.98608 2.31550 -2.31466 2.06556 1.98829 0.08532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000028 0.000691 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.713757e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9843 0.9651 1.7879 1.7884 0.9651 0.9843 0.9651 1.7879 1.7884 0.9651 0.9844 0.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 105.3312 98.7584 111.0821 105.3331 98.7594 111.0816 111.1295 98.7723 105.3397 111.1258 105.3403 98.7725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A13 A14 A15 A16 A17 A18 A19 1 5 5 1 1 5 5 2 6 10 12 2 6 10 7 11 7 11 7 11 7 6 2 12 10 6 2 12 -1 -1 -1 -1 -2 -2 -2 171.1645 -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 = 0.0 171.1635 171.1009 171.1006 178.734 178.7542 178.5441 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 -132.6317 118.3348 113.9025 4.869 -118.355 -4.8201 132.6652 -113.7999 -4.7991 -118.3376 -113.7814 132.6801 -132.6316 118.3333 113.9052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0076885302 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9534,.0834,.0189;1.298,.8171,-.0095;2.4367,.1414,-.8145;.1424,-2.4379,.814;-1.9534,-.0832,.0189;-1.2981,-.817,-.0097;-.0834,1.9534,-.0189;-.1426,2.4382,.8135;-2.4369,-.1412,-.8143;-.8171,1.2979,.0098;.0834,-1.9533,-.0186;.817,-1.2977,.0101; 0.000000 0.984232 0.000000 0.965129 1.549592 0.000000 3.204397 3.550734 3.816766 0.000000 3.910348 3.373826 4.474125 3.250968 0.000000 3.373931 3.067486 3.938833 2.319588 0.984235 0.000000 2.765354 1.788750 3.204257 4.475280 2.765205 3.025032 0.000000 3.251128 2.319614 3.818156 4.884410 3.204410 3.550961 0.965116 0.000000 4.474333 3.938970 4.881787 3.818218 0.965130 1.549567 3.249517 3.816740 0.000000 3.025033 2.169114 3.550225 3.939947 1.788531 2.169004 0.984299 1.549564 2.318245 0.000000 2.765199 3.024923 3.249461 0.965115 2.765334 1.788751 3.910298 4.475383 3.204480 3.373730 0.000000 1.788518 2.168872 2.318217 1.549570 3.024971 2.169130 3.373687 3.940022 3.550412 3.067208 0.984297 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.9861,-1.6883,-.0189;.0145,-1.5336,.0095;1.1986,-2.1262,.8145;2.1279,1.1983,-.8139;-.9861,1.6883,-.0189;-.0145,1.5337,.0097;-1.6883,-.986,.019;-2.1281,-1.1983,-.8134;-1.1987,2.1264,.8144;-1.5336,-.0144,-.0098;1.6883,.986,.0187;1.5335,.0143,-.01; 3.5659140 3.5652827 1.8173494 -19.12380 -19.12380 -19.12379 -19.12379 -1.02398 -1.01057 -1.01054 -0.99752 -0.53961 -0.52998 -0.52993 -0.52521 -0.43050 -0.40233 -0.40231 -0.37649 -0.32500 -0.32413 -0.32411 -0.32223 0.01687 0.06056 0.06057 0.08903 0.11389 0.12283 0.14175 0.14631 0.14636 0.17281 0.17734 0.17736 0.19148 0.21113 0.21123 0.22948 0.25736 0.25744 0.26638 0.28053 0.35526 0.35557 0.36118 0.36283 0.48760 0.50381 0.50389 0.52965 0.55893 0.60981 0.60990 0.62412 0.90559 0.94419 0.94424 0.97998 0.98007 0.98976 1.02171 1.03770 1.07177 1.07185 1.08579 1.09127 1.18855 1.26027 1.26364 1.26372 1.30701 1.30718 1.32315 1.33404 1.39058 1.41132 1.41144 1.43995 1.52612 1.59380 1.62087 1.62121 1.75020 1.75040 1.76059 1.76398 2.01187 2.02261 2.02275 2.04904 2.25983 2.29881 2.29891 2.36103 2.57774 2.57814 2.58541 2.59613 2.71190 2.72605 2.72653 2.74037 3.07324 3.08015 3.08612 3.08620 3.11561 3.14624 3.14636 3.20141 3.28154 3.30678 3.30691 3.35868 3.64806 3.70502 3.70510 3.72872 3.88263 3.89716 3.89725 3.92234 4.98564 4.98574 5.00066 5.00896 5.33675 5.39125 5.39133 5.42823 5.63881 5.63889 5.65783 5.67565 49.85628 49.88315 49.88319 49.92881 1-A. -0.0010 0.0006 0.0026 0.0029 -27.1555 -27.1871 -23.5142 0.0057 0.0002 0.0005 -1.2032 -1.2349 2.4380 0.0057 0.0002 0.0005 -0.0127 0.0080 0.0085 -0.0053 -0.0015 -12.8493 0.0046 0.0014 12.8442 -21.3072 -333.4723 -333.7350 -27.6795 3.1309 0.0157 -3.0012 0.0098 0.0092 0.0034 -110.1169 -49.1296 -49.1240 0.0037 0.0037 -0.0138 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; 0.000000 0.984292 0.000000 0.965080 1.550008 0.000000 3.207294 3.562971 3.812141 0.000000 3.907468 3.372030 4.495152 3.250957 0.000000 3.372028 3.066055 3.955277 2.318142 0.984304 0.000000 2.764974 1.788371 3.205762 4.497466 2.764468 3.023346 0.000000 3.250907 2.318196 3.811984 4.938840 3.207275 3.562911 0.965101 0.000000 4.495054 3.955157 4.933282 3.811911 0.965087 1.550043 3.248957 3.812162 0.000000 3.024449 2.168920 3.562175 3.957767 1.787943 2.168318 0.984370 1.550174 2.317211 0.000000 2.764465 3.023320 3.248959 0.965099 2.764980 1.788363 3.907310 4.497419 3.205635 3.372731 0.000000 1.787944 2.168298 2.317212 1.550177 3.024455 2.168914 3.372733 3.957718 3.562059 3.067704 0.984367 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.8312,-1.7681,-.0496;-.1221,-1.5281,.0002;1.0166,-2.2475,.7672;2.2499,1.0178,-.7657;-.8312,1.7681,-.0496;.1222,1.5282,-.0001;-1.7682,-.8308,.0498;-2.25,-1.0178,-.7653;-1.0164,2.2475,.7673;-1.5289,.1226,-.002;1.7682,.8308,.0495;1.5289,-.1226,-.0023; 3.5685923 3.5672500 1.8163416 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 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= 136 RedAO= T EigKep= 5.18D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 -4.11022127e-04 2.33312431e-04 1.04111813e-03 1 2 3 4 5 6 7 8 9 10 11 12 8 1 1 1 8 1 8 1 1 1 8 1 -0.000078184 -0.000016253 0.000111722 0.000133581 0.000049598 -0.000030666 -0.000003655 -0.000011590 0.000046192 -0.000026416 -0.000005337 -0.000034288 0.000078312 0.000009527 0.000101855 -0.000130757 -0.000044369 -0.000019688 -0.000026681 -0.000113735 -0.000109695 0.000027048 0.000005843 -0.000035224 0.000000397 0.000015366 0.000046875 -0.000012469 0.000157844 0.000017594 0.000023944 0.000111681 -0.000113378 0.000014879 -0.000158576 0.000018700 0.000158576 0.000072160 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -305.914657569562 -305.914676587792 -0.000019018230 -305.914676716953 -0.000000129161 -305.914676759137 -0.000000042184 -305.914676764914 -0.000000005777 -305.914676764958 -0.000000000044 -305.914676764963 -0.000000000006 -305.914676765 7 3.048502246760e+02 -1.005439345855e+03 2.537449995913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2987.800S Fri Apr 21 17:00:02 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.736690 0.417361 0.319387 0.319441 -0.736704 0.417358 -0.736909 0.319448 0.319394 0.417411 -0.736896 0.417400 -0.00000 -19.12362 -19.12362 -19.12361 -19.12360 -1.02379 -1.01038 -1.01034 -0.99731 -0.53967 -0.52977 -0.52977 -0.52504 -0.43015 -0.40220 -0.40215 -0.37606 -0.32460 -0.32393 -0.32391 -0.32234 0.01705 0.06053 0.06054 0.08956 0.11320 0.12280 0.14243 0.14719 0.14720 0.17256 0.17593 0.17603 0.18982 0.21424 0.21454 0.22954 0.25685 0.25711 0.26577 0.28087 0.35201 0.35215 0.36399 0.36467 0.48789 0.50511 0.50528 0.52826 0.55778 0.60926 0.60942 0.62357 0.90672 0.94364 0.94388 0.98107 0.98116 0.99110 1.02204 1.03796 1.07107 1.07150 1.08614 1.09223 1.18643 1.26451 1.26462 1.26471 1.30802 1.30854 1.32421 1.33713 1.39157 1.40826 1.40855 1.43822 1.52649 1.59804 1.61999 1.62036 1.75168 1.75227 1.75567 1.76707 2.01072 2.02307 2.02318 2.04993 2.25991 2.29854 2.29881 2.36140 2.57921 2.57941 2.58709 2.59540 2.71208 2.72530 2.72574 2.74368 3.07189 3.08197 3.08541 3.08551 3.11551 3.14705 3.14710 3.20090 3.28252 3.30662 3.30668 3.35894 3.64859 3.70560 3.70610 3.72884 3.88360 3.89724 3.89736 3.92272 4.98583 4.98596 5.00101 5.00781 5.33654 5.39152 5.39181 5.42828 5.63878 5.63918 5.65920 5.67655 49.85740 49.88275 49.88291 49.92900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.736699 0.417408 0.319389 0.319555 -0.736691 0.417408 -0.737155 0.319550 0.319383 0.417502 -0.737168 0.417516 -0.00000 2.24926140e-04 -4.53476855e-05 -6.33446894e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -0.0001 -0.0016 0.0017 -26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003 -0.7149 -0.7547 1.4697 0.0252 0.0001 -0.0003 0.0003 -0.0007 0.0130 0.0031 -0.0045 -16.5412 0.0034 0.0023 16.5220 -18.8598 -326.4651 -326.8964 -28.5685 5.3775 0.0126 -5.0217 0.0055 0.0095 0.0051 -108.6845 -51.2395 -51.1792 0.0012 0.0047 -0.0173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.9146768 4.396E-9 4.083E-5 -0.5701844,-0.5224675,1.0926518,-0.0014885,-0.0002135,-0.0000313 C01 [X(H8O4)] 0.0001445 -0.0001782 0.0006334 -0.000051282 -0.000010329 0.000098705 0.000004289 0.000044478 -0.000080162 0.000005264 -0.000009497 -0.000005217 -0.000008903 0.000006906 -0.000011541 0.000052455 0.000005771 0.000099106 -0.000011354 -0.000036885 -0.000089084 -0.000018404 -0.000070030 -0.000031162 0.000010282 -0.000007966 -0.000013179 0.000001125 0.000006815 0.000000866 0.000006021 0.000032362 0.000030963 0.000014948 0.000069871 -0.000030662 -0.000004442 -0.000031495 0.000031368 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; Gaussian 16 GINC-BOHRIO LAMSABHI Optimization 4H2O-solo/ CONF1 water EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; Optimization 4H2O-solo/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-solo/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 1 2 4 5 5 5 6 7 7 11 2 3 12 7 11 6 9 10 11 8 10 12 0.9843 0.9651 1.7879 1.7884 0.9651 0.9843 0.9651 1.7879 1.7884 0.9651 0.9844 0.9844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 2 2 8 4 4 6 1 1 1 5 5 5 7 7 7 11 11 11 3 12 12 9 10 10 8 10 10 6 12 12 105.3312 98.7584 111.0821 105.3331 98.7594 111.0816 111.1295 98.7723 105.3397 111.1258 105.3403 98.7725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A13 A14 A15 A16 A17 A18 A19 A20 1 5 5 1 1 5 5 1 2 6 10 12 2 6 10 12 7 11 7 11 7 11 7 11 6 2 12 10 6 2 12 10 -1 -1 -1 -1 -2 -2 -2 -2 171.1645 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1635 171.1009 171.1006 178.734 178.7542 178.5441 178.543 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 3 3 12 12 2 2 3 3 6 6 9 9 9 9 10 10 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 11 11 11 11 8 10 8 10 4 6 4 6 2 8 2 8 4 12 4 12 -132.6317 118.3348 113.9025 4.869 -118.355 -4.8201 132.6652 -113.7999 -4.7991 -118.3376 -113.7814 132.6801 -132.6316 118.3333 113.9052 4.8701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00156 0.00157 0.00297 0.00414 0.00719 0.00722 0.00727 0.01228 0.01229 0.01250 0.01360 0.01461 0.01927 0.02047 0.02062 0.02064 0.02250 0.06094 0.06307 0.06311 0.06514 0.43591 0.43611 0.45465 0.46254 0.52671 0.52676 0.52678 0.52689 Angle between quadratic step and forces= 68.20 degrees. 1 2 3 0.05213769 0.00131671 0.00000033 0.00103623 0.00026939 0.00026939 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 1.86004 1.82374 3.37872 3.37953 1.82377 1.86006 1.82375 3.37872 3.37952 1.82378 1.86019 1.86018 1.83838 1.72366 1.93875 1.83841 1.72368 1.93874 1.93958 1.72390 1.83852 1.93951 1.83853 1.72391 2.98738 2.98737 2.98627 2.98627 3.11950 3.11985 3.11618 3.11616 -2.31486 2.06533 1.98797 0.08498 -2.06568 -0.08413 2.31544 -1.98618 -0.08376 -2.06538 -1.98586 2.31570 -2.31486 2.06531 1.98802 0.08500 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00003 -0.00003 -0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00103 0.00032 -0.00001 0.00002 0.00002 0.00104 0.00033 -0.00002 -0.00011 -0.00010 0.00053 0.00189 0.00014 0.00050 0.00188 0.00013 -0.00088 0.00153 0.00035 -0.00086 0.00034 0.00152 -0.00535 -0.00533 -0.00422 -0.00421 -0.00369 -0.00413 0.00001 0.00002 0.07370 0.07352 0.07220 0.07202 -0.07287 -0.07290 -0.07415 -0.07418 -0.07335 -0.07331 -0.07459 -0.07455 0.07367 0.07354 0.07213 0.07200 0.00004 0.00003 0.00103 0.00032 -0.00001 0.00002 0.00002 0.00104 0.00033 -0.00002 -0.00011 -0.00010 0.00070 0.00130 0.00030 0.00067 0.00128 0.00028 -0.00073 0.00094 0.00054 -0.00070 0.00053 0.00094 -0.00600 -0.00599 -0.00489 -0.00487 -0.00368 -0.00411 -0.00000 0.00002 0.07359 0.07351 0.07216 0.07208 -0.07287 -0.07300 -0.07404 -0.07417 -0.07346 -0.07331 -0.07458 -0.07444 0.07357 0.07353 0.07209 0.07206 1.86008 1.82376 3.37975 3.37986 1.82376 1.86008 1.82377 3.37977 3.37984 1.82376 1.86008 1.86008 1.83907 1.72496 1.93904 1.83908 1.72496 1.93902 1.93885 1.72484 1.83906 1.93881 1.83906 1.72484 2.98138 2.98138 2.98138 2.98139 3.11582 3.11574 3.11618 3.11618 -2.24127 2.13885 2.06013 0.15706 -2.13856 -0.15713 2.24140 -2.06035 -0.15722 -2.13869 -2.06044 2.24127 -2.24129 2.13884 2.06012 0.15706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000028 0.141621 0.052276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064766e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9312935384 12 12 12 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) -0.0076835027 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.984292 0.000000 0.965080 1.550008 0.000000 3.207294 3.562971 3.812141 0.000000 3.907468 3.372030 4.495152 3.250957 0.000000 3.372028 3.066055 3.955277 2.318142 0.984304 0.000000 2.764974 1.788371 3.205762 4.497466 2.764468 3.023346 0.000000 3.250907 2.318196 3.811984 4.938840 3.207275 3.562911 0.965101 0.000000 4.495054 3.955157 4.933282 3.811911 0.965087 1.550043 3.248957 3.812162 0.000000 3.024449 2.168920 3.562175 3.957767 1.787943 2.168318 0.984370 1.550174 2.317211 0.000000 2.764465 3.023320 3.248959 0.965099 2.764980 1.788363 3.907310 4.497419 3.205635 3.372731 0.000000 1.787944 2.168298 2.317212 1.550177 3.024455 2.168914 3.372733 3.957718 3.562059 3.067704 0.984367 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.8312,-1.7681,-.0496;-.1221,-1.5281,.0002;1.0166,-2.2475,.7672;2.2499,1.0178,-.7657;-.8312,1.7681,-.0496;.1222,1.5282,-.0001;-1.7682,-.8308,.0498;-2.25,-1.0178,-.7653;-1.0164,2.2475,.7673;-1.5289,.1226,-.002;1.7682,.8308,.0495;1.5289,-.1226,-.0023; 3.5685923 3.5672500 1.8163416 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= 136 RedAO= T EigKep= 5.18D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914676764963 -305.914676765 1 3.048502242612e+02 -1.005439347702e+03 2.537450018528e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111 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. 3633 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=47270717. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1651507200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.95D-15 2.56D-09 XBig12= 1.68D+01 1.28D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.95D-15 2.56D-09 XBig12= 9.14D-01 2.47D-01. 36 vectors produced by pass 2 Test12= 5.95D-15 2.56D-09 XBig12= 5.94D-03 1.49D-02. 36 vectors produced by pass 3 Test12= 5.95D-15 2.56D-09 XBig12= 1.18D-05 5.77D-04. 36 vectors produced by pass 4 Test12= 5.95D-15 2.56D-09 XBig12= 1.53D-08 2.26D-05. 18 vectors produced by pass 5 Test12= 5.95D-15 2.56D-09 XBig12= 1.47D-11 6.83D-07. 3 vectors produced by pass 6 Test12= 5.95D-15 2.56D-09 XBig12= 1.30D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 201 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.582 0.005 43.580 -0.000 -0.000 37.931 40.033 0.005 40.029 -0.000 -0.000 36.397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT973.600S Fri Apr 21 17:04:06 2023 -19.12362 -19.12362 -19.12361 -19.12360 -1.02379 -1.01038 -1.01034 -0.99731 -0.53967 -0.52977 -0.52977 -0.52504 -0.43015 -0.40220 -0.40215 -0.37606 -0.32460 -0.32393 -0.32391 -0.32234 0.01705 0.06053 0.06054 0.08956 0.11320 0.12280 0.14243 0.14719 0.14720 0.17256 0.17593 0.17603 0.18982 0.21424 0.21454 0.22954 0.25685 0.25711 0.26577 0.28087 0.35201 0.35215 0.36399 0.36467 0.48789 0.50511 0.50528 0.52826 0.55778 0.60926 0.60942 0.62357 0.90672 0.94364 0.94388 0.98107 0.98116 0.99110 1.02204 1.03796 1.07107 1.07150 1.08614 1.09223 1.18643 1.26451 1.26462 1.26471 1.30802 1.30854 1.32421 1.33713 1.39157 1.40826 1.40855 1.43822 1.52649 1.59804 1.61999 1.62036 1.75168 1.75227 1.75567 1.76707 2.01072 2.02307 2.02318 2.04993 2.25991 2.29854 2.29881 2.36140 2.57921 2.57941 2.58709 2.59540 2.71208 2.72530 2.72574 2.74368 3.07189 3.08197 3.08541 3.08551 3.11551 3.14705 3.14710 3.20090 3.28252 3.30662 3.30668 3.35894 3.64859 3.70560 3.70610 3.72884 3.88360 3.89724 3.89736 3.92272 4.98583 4.98596 5.00101 5.00781 5.33654 5.39152 5.39181 5.42828 5.63878 5.63918 5.65920 5.67655 49.85740 49.88275 49.88291 49.92900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.736699 0.417408 0.319389 0.319555 -0.736691 0.417408 -0.737155 0.319550 0.319383 0.417502 -0.737168 0.417516 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 O O O O 0.000099 0.000100 -0.000103 -0.000097 -0.00000 2.24936789e-04 -4.53365077e-05 -6.33450863e-04 4.35817844e+01 5.02810924e-03 4.35804409e+01 -1.66287929e-04 -1.82624742e-04 3.79307521e+01 -11.3644 -9.8830 0.0005 0.0008 0.0008 9.8686 32.0171 80.4452 202.9085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9950 80.4451 202.9057 213.1427 213.4264 225.0783 235.5884 238.4758 239.0345 257.6806 394.0722 421.8772 429.5946 431.4389 646.3253 765.7189 766.5450 886.8762 1599.4203 1608.8737 1609.1772 1617.9359 3348.4215 3406.2584 3407.2370 3453.2744 3827.8631 3829.3123 3829.5706 3830.9388 4.4207 9.0684 6.8033 5.1613 5.2093 1.0555 5.1083 1.1089 1.1074 1.1464 1.0671 1.0310 1.0886 1.0889 1.0545 1.0383 1.0383 1.0308 1.0813 1.0737 1.0736 1.0671 1.0656 1.0646 1.0646 1.0638 1.0663 1.0670 1.0670 1.0678 0.0023 0.0346 0.1650 0.1382 0.1398 0.0315 0.1670 0.0372 0.0373 0.0448 0.0976 0.1081 0.1184 0.1194 0.2595 0.3587 0.3595 0.4777 1.6297 1.6374 1.6380 1.6458 7.0395 7.2780 7.2821 7.4747 9.2051 9.2188 9.2201 9.2332 0.0000 2.4484 0.0009 122.6473 125.6191 51.5208 4.1280 458.4245 463.1718 0.0107 0.1244 89.7406 82.2392 84.9472 301.0674 362.2988 361.2846 0.0024 305.6725 87.7885 86.8712 0.0212 0.0031 2089.8182 2088.3873 0.4576 274.6675 118.7986 118.0779 0.6137 0.00 -0.01 0.24 -0.00 0.01 0.07 -0.09 0.20 0.38 -0.19 -0.09 -0.38 -0.00 0.01 0.24 0.00 -0.01 0.07 -0.01 -0.00 -0.24 0.19 0.09 -0.38 0.09 -0.19 0.38 0.01 0.00 -0.08 0.01 0.00 -0.24 -0.01 -0.00 -0.08 0.12 -0.35 -0.00 0.16 -0.17 -0.01 0.08 -0.22 0.08 -0.22 -0.08 0.08 -0.12 0.35 -0.00 -0.16 0.17 -0.01 0.35 0.12 -0.00 0.22 0.08 0.08 -0.08 0.22 0.08 0.17 0.16 -0.01 -0.35 -0.12 -0.00 -0.17 -0.16 -0.01 0.13 -0.28 0.00 0.15 -0.26 -0.02 0.09 -0.23 0.04 0.24 0.09 -0.04 -0.13 0.28 0.00 -0.15 0.26 -0.02 -0.28 -0.12 -0.00 -0.24 -0.09 -0.04 -0.09 0.23 0.04 -0.26 -0.15 0.01 0.28 0.12 -0.00 0.26 0.15 0.01 -0.21 0.15 0.01 -0.23 0.16 0.04 -0.26 -0.19 -0.17 0.14 -0.32 -0.10 -0.21 0.15 -0.01 -0.23 0.16 -0.04 0.24 -0.12 -0.00 0.14 -0.32 0.10 -0.26 -0.18 0.17 -0.02 -0.06 -0.11 0.24 -0.12 0.00 -0.02 -0.06 0.11 0.12 0.24 0.00 0.07 -0.02 0.11 0.32 0.13 -0.10 0.18 -0.27 0.17 0.12 0.24 -0.00 0.07 -0.02 -0.11 -0.15 -0.21 0.01 0.18 -0.27 -0.17 0.32 0.13 0.10 -0.16 -0.23 0.03 -0.15 -0.21 -0.01 -0.16 -0.23 -0.03 0.03 -0.00 -0.01 0.03 0.02 -0.13 0.01 0.42 0.25 0.41 -0.01 0.24 -0.03 0.00 -0.01 -0.03 -0.02 -0.12 0.00 0.03 -0.01 -0.41 0.01 0.24 -0.01 -0.42 0.24 -0.01 0.03 -0.12 -0.00 -0.03 -0.01 0.01 -0.03 -0.13 0.24 0.10 0.01 0.24 0.05 0.07 0.26 -0.17 -0.15 -0.16 -0.27 -0.15 -0.24 -0.10 0.01 -0.24 -0.05 0.07 -0.10 0.24 0.00 0.15 0.26 -0.15 -0.26 0.15 -0.14 -0.05 0.24 0.07 0.10 -0.24 0.00 0.05 -0.24 0.07 -0.02 -0.01 -0.03 -0.02 0.04 -0.09 0.04 0.59 0.31 -0.02 0.09 0.01 -0.02 -0.01 0.03 -0.02 0.04 0.10 0.03 -0.03 -0.01 -0.02 0.09 -0.01 0.03 0.60 -0.32 -0.03 -0.01 0.15 0.03 -0.04 0.01 -0.04 -0.01 -0.14 -0.03 -0.03 -0.01 -0.01 0.03 0.15 0.09 0.02 -0.01 0.59 -0.04 0.32 -0.03 -0.03 0.01 -0.01 0.03 -0.15 -0.01 0.02 0.03 0.59 -0.03 -0.32 0.09 0.02 0.01 0.04 0.02 0.10 -0.01 0.02 -0.03 0.04 0.02 -0.09 -0.02 -0.03 -0.04 0.00 0.02 0.11 0.19 0.41 0.17 -0.41 0.19 -0.18 0.02 0.03 -0.04 -0.00 -0.02 0.11 -0.03 0.02 0.04 0.41 -0.19 -0.18 -0.19 -0.41 0.17 0.02 -0.00 -0.10 0.03 -0.02 0.04 -0.02 0.00 -0.10 -0.02 0.01 0.02 -0.02 -0.08 0.33 0.32 -0.14 -0.14 0.15 0.30 0.14 0.02 -0.01 0.02 0.02 0.08 0.33 0.01 0.02 -0.02 -0.15 -0.30 0.14 -0.32 0.14 -0.14 -0.06 0.02 -0.32 -0.01 -0.02 -0.02 0.06 -0.02 -0.32 0.02 -0.00 0.01 0.07 0.27 -0.17 -0.35 -0.10 0.03 -0.09 0.37 0.04 -0.02 0.00 0.01 -0.07 -0.27 -0.18 0.00 0.02 0.01 0.09 -0.36 0.04 0.35 0.10 0.04 -0.27 0.07 -0.19 -0.00 -0.02 0.01 0.27 -0.07 -0.19 -0.03 -0.01 -0.00 -0.05 -0.17 0.41 0.51 0.05 -0.09 -0.15 0.03 -0.07 -0.03 -0.01 0.00 -0.05 -0.17 -0.41 0.02 0.01 -0.03 -0.15 0.03 0.07 0.51 0.05 0.09 -0.05 0.03 -0.01 0.02 0.01 0.03 -0.05 0.03 0.01 -0.01 0.02 0.03 -0.03 -0.05 0.01 -0.02 -0.15 -0.07 -0.05 0.51 0.10 -0.01 0.02 -0.03 -0.03 -0.05 -0.01 0.01 -0.03 -0.00 -0.05 0.51 -0.10 -0.03 -0.15 0.07 0.17 -0.05 0.41 0.01 -0.03 0.00 0.17 -0.05 -0.41 0.01 0.02 0.02 -0.10 -0.38 -0.28 -0.12 -0.07 -0.00 -0.07 0.12 -0.00 -0.01 -0.02 0.02 0.10 0.38 -0.28 -0.02 0.01 0.02 0.07 -0.12 -0.00 0.12 0.07 -0.00 0.38 -0.10 -0.28 0.02 -0.01 0.02 -0.38 0.10 -0.28 0.00 -0.02 -0.01 0.17 0.60 0.29 -0.03 -0.01 0.00 -0.09 0.04 -0.02 0.00 -0.02 0.01 0.17 0.60 -0.29 -0.01 -0.02 -0.01 -0.09 0.04 0.02 -0.03 -0.01 -0.00 0.12 -0.05 -0.03 -0.01 -0.02 0.01 0.12 -0.05 0.03 -0.02 0.01 -0.01 -0.05 -0.12 -0.03 0.04 0.09 0.02 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.05 -0.12 0.03 -0.02 -0.00 0.01 -0.01 0.03 -0.00 0.04 0.09 -0.02 0.60 -0.17 -0.29 -0.02 -0.00 -0.01 0.60 -0.17 0.29 -0.01 0.02 0.00 -0.13 -0.43 -0.18 0.09 0.05 -0.00 -0.05 0.09 0.00 0.01 -0.02 0.00 0.13 0.43 -0.18 0.02 0.01 -0.00 0.05 -0.09 0.00 -0.09 -0.05 -0.00 -0.44 0.13 0.18 -0.02 -0.01 -0.00 0.44 -0.13 0.18 0.02 0.01 -0.03 -0.02 -0.17 0.35 -0.31 0.04 0.09 0.04 0.30 0.09 -0.02 -0.01 -0.03 0.02 0.17 0.35 -0.01 0.02 -0.03 -0.04 -0.30 0.09 0.31 -0.04 0.09 0.16 -0.02 0.34 0.01 -0.02 -0.03 -0.16 0.02 0.34 0.03 0.01 -0.04 -0.03 -0.25 0.48 -0.43 0.05 0.12 -0.01 0.02 0.00 0.03 0.01 0.04 -0.03 -0.25 -0.48 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.43 0.05 -0.12 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.04 -0.43 -0.12 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 -0.04 -0.04 -0.43 0.12 -0.02 -0.01 -0.00 0.25 -0.03 0.48 -0.01 0.03 0.04 0.25 -0.03 -0.48 -0.02 -0.01 0.02 0.02 0.19 -0.33 0.30 -0.03 -0.08 0.03 0.31 0.08 0.02 0.01 0.02 -0.02 -0.19 -0.33 -0.01 0.02 -0.02 -0.03 -0.31 0.08 -0.30 0.03 -0.08 0.20 -0.02 0.33 0.01 -0.02 -0.02 -0.20 0.02 0.33 0.03 -0.01 -0.00 -0.48 0.12 0.02 0.02 -0.03 0.04 0.03 0.02 -0.04 -0.03 0.01 -0.00 0.48 -0.12 0.02 -0.01 -0.03 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.04 0.12 0.48 -0.02 0.01 0.03 0.00 -0.12 -0.48 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.02 -0.03 -0.03 0.05 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.03 -0.03 -0.05 -0.00 0.01 0.02 0.17 0.68 -0.02 -0.01 -0.04 -0.00 0.17 0.68 0.02 -0.04 0.01 0.00 0.68 -0.17 -0.02 -0.03 0.03 -0.05 0.01 0.00 -0.02 -0.04 0.01 -0.00 0.68 -0.17 0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.03 0.03 0.05 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.00 0.49 -0.12 -0.01 -0.02 0.02 -0.03 0.02 0.02 -0.03 0.03 -0.01 0.00 -0.48 0.12 -0.01 -0.01 -0.03 0.00 -0.02 -0.02 -0.03 0.02 -0.02 -0.03 0.12 0.48 -0.01 0.01 0.03 0.00 -0.12 -0.48 -0.01 -0.01 0.01 -0.02 0.03 -0.00 -0.01 0.10 -0.23 0.39 -0.26 -0.11 0.43 0.01 -0.02 -0.03 -0.03 0.00 -0.01 -0.02 -0.01 -0.03 0.26 0.11 0.44 -0.10 0.25 0.41 0.00 0.03 -0.01 0.02 0.01 -0.03 -0.00 -0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.35 -0.15 0.59 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.35 -0.15 -0.59 -0.00 0.00 0.01 -0.00 -0.05 0.02 0.02 0.01 -0.04 -0.00 -0.05 -0.02 0.01 -0.02 0.04 -0.05 0.00 0.02 -0.15 0.35 -0.59 0.01 0.01 -0.02 0.01 -0.02 -0.04 -0.05 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.15 0.35 0.59 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 0.02 -0.03 0.05 -0.01 -0.01 0.11 -0.27 0.45 0.24 0.10 -0.40 0.01 -0.02 -0.03 -0.04 0.01 -0.01 0.02 0.01 0.02 -0.24 -0.10 -0.39 -0.11 0.25 0.42 -0.01 -0.04 0.01 -0.02 -0.01 0.02 0.01 0.04 0.01 8 1 1 1 8 1 8 1 1 1 8 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 8 1 1 1 8 1 8 1 1 1 8 1 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 72.04226 505.72916 505.91946 993.61329 0.98508 0.17207 8.0E-5 -0.17207 0.98508 3.0E-5 -7.0E-5 -5.0E-5 1.0 asymmetric 1 0.17127 0.17120 0.08717 3.56859 3.56725 1.81634 251493.9 43.16 115.74 291.94 306.66 307.07 323.84 338.96 343.11 343.92 370.74 566.98 606.99 618.09 620.74 929.92 1101.70 1102.89 1276.02 2301.21 2314.81 2315.25 2327.85 4817.63 4900.85 4902.25 4968.49 5507.44 5509.53 5509.90 5511.87 0.095789 0.105967 0.106911 0.061637 -305.818888 -305.808710 -305.807766 -305.853039 66.495 33.073 95.287 0.000 0.000 0.000 0.889 2.981 38.741 0.889 2.981 27.033 64.718 27.112 29.513 1 0.594 1.984 5.830 2 0.600 1.962 3.880 3 0.639 1.836 2.107 4 0.644 1.821 2.017 5 0.644 1.820 2.014 6 0.650 1.803 1.918 7 0.655 1.786 1.836 8 0.656 1.782 1.814 9 0.657 1.781 1.810 10 0.667 1.750 1.677 11 0.761 1.483 0.985 12 0.784 1.423 0.886 13 0.791 1.406 0.860 14 0.792 1.402 0.854 0.445448e-28 -28.351203 -65.281057 0.511249e+16 15.708633 36.170463 0.102685e-40 -40.988492 -94.379490 1 0.690261e+01 0.839013 1.931899 2 0.255987e+01 0.408218 0.939957 3 0.981600e+00 -0.008066 -0.018572 4 0.930664e+00 -0.031207 -0.071857 5 0.929320e+00 -0.031835 -0.073302 6 0.876932e+00 -0.057034 -0.131326 7 0.833962e+00 -0.078854 -0.181568 8 0.822794e+00 -0.084709 -0.195050 9 0.820663e+00 -0.085835 -0.197643 10 0.754625e+00 -0.122269 -0.281535 11 0.454247e+00 -0.342708 -0.789115 12 0.415611e+00 -0.381313 -0.878005 13 0.405716e+00 -0.391777 -0.902101 14 0.403401e+00 -0.394263 -0.907825 0.117854e+04 3.071344 7.072030 1 0.742069e+01 0.870444 2.004272 2 0.310825e+01 0.492515 1.134058 3 0.160161e+01 0.204556 0.471007 4 0.155647e+01 0.192142 0.442422 5 0.155529e+01 0.191811 0.441661 6 0.150946e+01 0.178822 0.411752 7 0.147236e+01 0.168015 0.386869 8 0.146280e+01 0.165186 0.380354 9 0.146098e+01 0.164645 0.379109 10 0.140524e+01 0.147750 0.340208 11 0.117553e+01 0.070234 0.161719 12 0.115018e+01 0.060765 0.139918 13 0.114390e+01 0.058388 0.134443 14 0.114244e+01 0.057834 0.133168 0.100000e+01 0.000000 0.000000 0.240345e+08 7.380835 16.995000 0.180490e+06 5.256454 12.103433 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -0.0001 -0.0016 0.0017 -26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003 -0.7149 -0.7547 1.4697 0.0252 0.0001 -0.0003 0.0003 -0.0007 0.0130 0.0031 -0.0045 -16.5412 0.0034 0.0023 16.5220 -18.8598 -326.4651 -326.8964 -28.5685 5.3775 0.0126 -5.0217 0.0055 0.0095 0.0051 -108.6845 -51.2395 -51.1792 0.0012 0.0047 -0.0173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -305.9146768 4.013E-10 4.083E-5 0.095789 0.105967 -305.8087097 -305.8077655 -305.8530394 -0.5701845,-0.5224674,1.0926519,-0.0014886,-0.0002135,-0.0000313 C01 [X(H8O4)] 0.0001445 -0.0001782 0.0006335 -1.138977 -0.0032479 -0.0282906 0.013534 -1.0887495 -0.125269 -0.0408722 -0.0937306 -0.6724682 0.7793804 -0.3173543 0.0050835 -0.3017524 0.6669116 0.0548154 -0.0174068 0.0790374 0.3593087 0.4071101 0.0213503 0.0200196 -0.0112105 0.3742781 0.0778031 0.0550821 0.0348478 0.3132253 0.3742102 0.0114859 -0.0778255 -0.0212199 0.4067001 0.0204292 -0.0348582 0.0555052 0.3134353 -1.1390118 -0.0032462 0.0282652 0.0135415 -1.0886976 0.1253486 0.0407946 0.0938521 -0.6725437 0.7794134 -0.317368 -0.0050256 -0.3017697 0.6668873 -0.0548661 0.0174651 -0.0790903 0.3593608 -1.0886794 -0.014494 -0.1254794 0.0027015 -1.1389222 0.0289671 -0.0937991 0.0422264 -0.6727033 0.3742044 0.0115011 0.077821 -0.0212149 0.4066927 -0.0204365 0.0348543 -0.055514 0.3134365 0.4071277 0.0213471 -0.0200101 -0.0112119 0.3742433 -0.0778221 -0.0550543 -0.0348714 0.3132499 0.6669604 0.3022451 0.0549698 0.3179434 0.7797967 -0.0052403 0.0790687 0.0171251 0.3591989 -1.0886981 -0.0144564 0.1254904 0.0027228 -1.138928 -0.0289034 0.0938384 -0.0421964 -0.6726997 0.6669597 0.3022374 -0.0550185 0.3179359 0.7797875 0.005174 -0.0791126 -0.0171914 0.3591994 43.5765971|0.0023115|43.5856282|-0.0000846|-0.000232|37.9307521 -0.000051283 -0.000010325 0.000098705 0.000004292 0.000044475 -0.000080162 0.000005264 -0.000009497 -0.000005217 -0.000008901 0.000006907 -0.000011545 0.000052456 0.000005770 0.000099107 -0.000011355 -0.000036884 -0.000089084 -0.000018402 -0.000070031 -0.000031161 0.000010281 -0.000007964 -0.000013179 0.000001125 0.000006814 0.000000864 0.000006020 0.000032361 0.000030962 0.000014948 0.000069873 -0.000030657 -0.000004444 -0.000031499 0.000031368 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] RB3LYP 6-311+G(d,p) SP #PB3LYP 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9312935384 12 12 12 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) -0.0076835027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984292 0.000000 0.965080 1.550008 0.000000 3.207294 3.562971 3.812141 0.000000 3.907468 3.372030 4.495152 3.250957 0.000000 3.372028 3.066055 3.955277 2.318142 0.984304 0.000000 2.764974 1.788371 3.205762 4.497466 2.764468 3.023346 0.000000 3.250907 2.318196 3.811984 4.938840 3.207275 3.562911 0.965101 0.000000 4.495054 3.955157 4.933282 3.811911 0.965087 1.550043 3.248957 3.812162 0.000000 3.024449 2.168920 3.562175 3.957767 1.787943 2.168318 0.984370 1.550174 2.317211 0.000000 2.764465 3.023320 3.248959 0.965099 2.764980 1.788363 3.907310 4.497419 3.205635 3.372731 0.000000 1.787944 2.168298 2.317212 1.550177 3.024455 2.168914 3.372733 3.957718 3.562059 3.067704 0.984367 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.8312,-1.7681,-.0496;-.1221,-1.5281,.0002;1.0166,-2.2475,.7672;2.2499,1.0178,-.7657;-.8312,1.7681,-.0496;.1222,1.5282,-.0001;-1.7682,-.8308,.0498;-2.25,-1.0178,-.7653;-1.0164,2.2475,.7673;-1.5289,.1226,-.002;1.7682,.8308,.0495;1.5289,-.1226,-.0023; 3.5685923 3.5672500 1.8163416 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= 136 RedAO= T EigKep= 5.18D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914676764962 -305.914676765 1 3.048502249142e+02 -1.005439347886e+03 2.537450013840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. PT35.900S Fri Apr 21 17:04:16 2023 -19.12362 -19.12362 -19.12361 -19.12360 -1.02379 -1.01038 -1.01034 -0.99731 -0.53967 -0.52977 -0.52977 -0.52504 -0.43015 -0.40220 -0.40215 -0.37606 -0.32460 -0.32393 -0.32391 -0.32234 0.01705 0.06053 0.06054 0.08956 0.11320 0.12280 0.14243 0.14719 0.14720 0.17256 0.17593 0.17603 0.18982 0.21424 0.21454 0.22954 0.25685 0.25711 0.26577 0.28087 0.35201 0.35215 0.36399 0.36467 0.48789 0.50511 0.50528 0.52826 0.55778 0.60926 0.60942 0.62357 0.90672 0.94364 0.94388 0.98107 0.98116 0.99110 1.02204 1.03796 1.07107 1.07150 1.08614 1.09223 1.18643 1.26451 1.26462 1.26471 1.30802 1.30854 1.32421 1.33713 1.39157 1.40826 1.40855 1.43822 1.52649 1.59804 1.61999 1.62036 1.75168 1.75227 1.75567 1.76707 2.01072 2.02307 2.02318 2.04993 2.25991 2.29854 2.29881 2.36140 2.57921 2.57941 2.58709 2.59539 2.71208 2.72530 2.72574 2.74368 3.07189 3.08197 3.08541 3.08551 3.11551 3.14705 3.14710 3.20090 3.28252 3.30662 3.30668 3.35894 3.64859 3.70560 3.70610 3.72884 3.88360 3.89724 3.89736 3.92272 4.98583 4.98596 5.00101 5.00781 5.33654 5.39152 5.39181 5.42828 5.63878 5.63918 5.65920 5.67655 49.85740 49.88275 49.88291 49.92900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.736699 0.417408 0.319389 0.319555 -0.736691 0.417408 -0.737155 0.319550 0.319383 0.417502 -0.737168 0.417516 -0.00000 0.0006 -0.0001 -0.0016 0.0017 -26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003 -0.7149 -0.7547 1.4697 0.0252 0.0001 -0.0003 0.0003 -0.0007 0.0130 0.0031 -0.0045 -16.5412 0.0034 0.0023 16.5220 -18.8598 -326.4651 -326.8964 -28.5685 5.3775 0.0126 -5.0217 0.0055 0.0095 0.0051 -108.6845 -51.2395 -51.1792 0.0012 0.0047 -0.0173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Wavefunction 4H2O-solo/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9146768 RMSD=3.141e-10 Dipole=0.0001445,-0.0001782,0.0006334 Quadrupole=-0.5701845,-0.5224674,1.0926519,-0.0014885,-0.0002135,-0.0000314 PG=C01 [X(H8O4)] 0 1.9518591754 0.0840842508 0.0495225023 0 1.2970134889 0.8172471777 -0.0002803166 0 2.4625358061 0.1421572435 -0.7673101531 0 0.1421196679 -2.4651929947 0.7655995721 0 -1.9519967235 -0.0838867405 0.0495120529 0 -1.2971446078 -0.8170838919 0.0000703945 0 -0.0844078398 1.9519230184 -0.0498571691 0 -0.1422373635 2.46545427 0.7652267687 0 -2.4625446319 -0.1421947518 -0.767392902 0 -0.8180353279 1.2976392711 0.0019798555 0 0.0842780834 -1.9517436537 -0.0495327114 0 0.8179032727 -1.2974541989 0.0022181062 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 140 A 136 A 136 208 140 20 20 140.9312935384 12 12 12 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) -0.0076835027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984292 0.000000 0.965080 1.550008 0.000000 3.207294 3.562971 3.812141 0.000000 3.907468 3.372030 4.495152 3.250957 0.000000 3.372028 3.066055 3.955277 2.318142 0.984304 0.000000 2.764974 1.788371 3.205762 4.497466 2.764468 3.023346 0.000000 3.250907 2.318196 3.811984 4.938840 3.207275 3.562911 0.965101 0.000000 4.495054 3.955157 4.933282 3.811911 0.965087 1.550043 3.248957 3.812162 0.000000 3.024449 2.168920 3.562175 3.957767 1.787943 2.168318 0.984370 1.550174 2.317211 0.000000 2.764465 3.023320 3.248959 0.965099 2.764980 1.788363 3.907310 4.497419 3.205635 3.372731 0.000000 1.787944 2.168298 2.317212 1.550177 3.024455 2.168914 3.372733 3.957718 3.562059 3.067704 0.984367 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.8312,-1.7681,-.0496;-.1221,-1.5281,.0002;1.0166,-2.2475,.7672;2.2499,1.0178,-.7657;-.8312,1.7681,-.0496;.1222,1.5282,-.0001;-1.7682,-.8308,.0498;-2.25,-1.0178,-.7653;-1.0164,2.2475,.7673;-1.5289,.1226,-.002;1.7682,.8308,.0495;1.5289,-.1226,-.0023; 3.5685923 3.5672500 1.8163416 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= 136 RedAO= T EigKep= 5.18D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 140 140 140 140 140 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.914676764962 -305.914676765 1 3.048502249142e+02 -1.005439347886e+03 2.537450013840e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1608066752 LenY= 1608046711 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 1 Singlet-A 8.1950 151.29 0.0448 0.000 18 22 -0.10230 19 23 0.10271 20 21 0.68478 -305.613515060 2 Singlet-A 8.2062 151.09 0.0000 0.000 17 21 0.68595 18 23 0.11407 19 22 -0.11187 3 Singlet-A 8.2221 150.79 0.1714 0.000 17 22 -0.10822 19 21 0.67951 20 23 0.11649 4 Singlet-A 8.2226 150.79 0.1713 0.000 17 23 0.10870 18 21 0.67950 20 22 -0.11658 5 Singlet-A 9.3604 132.46 0.0000 0.000 16 21 -0.30042 17 21 0.14637 18 23 -0.40619 19 22 0.40967 20 24 0.19755 6 Singlet-A 9.3870 132.08 0.0135 0.000 17 22 0.26402 17 23 -0.19638 18 21 0.10909 18 24 0.10463 19 21 0.14023 19 24 0.16081 20 22 0.48046 20 23 -0.29047 7 Singlet-A 9.3877 132.07 0.0136 0.000 17 22 -0.19867 17 23 -0.26673 18 21 0.14015 18 24 -0.16061 19 21 -0.10897 19 24 0.10454 20 22 0.28953 20 23 0.47872 8 Singlet-A 9.4018 131.87 0.0101 0.000 17 24 -0.18505 18 22 -0.41197 18 23 -0.21320 19 22 -0.20837 19 23 0.41365 20 21 -0.17098 9 Singlet-A 9.5298 130.10 0.0000 0.000 16 21 -0.28677 18 22 0.42455 18 23 0.14684 19 22 -0.14609 19 23 0.42356 10 Singlet-A 9.5975 129.18 0.0376 0.000 17 22 0.34095 17 23 0.47356 20 22 0.17921 20 23 0.33040 11 Singlet-A 9.5980 129.18 0.0376 0.000 17 22 0.47553 17 23 -0.34230 20 22 -0.32712 20 23 0.17745 12 Singlet-A 9.6021 129.12 0.0015 0.000 18 22 -0.22935 18 23 0.43921 19 22 0.43909 19 23 0.22998 13 Singlet-A 9.7145 127.63 0.0000 0.000 16 21 0.55949 18 22 0.24823 18 23 -0.14424 19 22 0.14248 19 23 0.24762 14 Singlet-A 10.2718 120.70 0.0356 0.000 15 21 0.42789 16 23 -0.17787 17 22 -0.13383 18 24 0.38468 19 24 0.27122 20 22 -0.10426 15 Singlet-A 10.2722 120.70 0.0346 0.000 14 21 0.42234 16 22 -0.17701 17 23 0.13577 18 24 -0.27204 19 24 0.38971 20 23 -0.10342 16 Singlet-A 10.2778 120.63 0.0000 0.000 18 23 0.16241 19 22 -0.16324 20 24 0.65161 17 Singlet-A 10.3024 120.34 0.0009 0.000 17 24 0.65350 17 25 -0.12354 18 22 -0.10934 19 23 0.10965 18 Singlet-A 10.3391 119.92 0.0415 0.000 15 21 0.49614 16 23 -0.12053 18 24 -0.38376 19 24 -0.23401 19 Singlet-A 10.3397 119.91 0.0415 0.000 14 21 0.50070 16 22 -0.12244 18 24 0.23260 19 24 -0.37846 20 Singlet-A 10.8897 113.85 0.0051 0.000 17 24 0.12575 17 25 0.67414 PT1110.600S Fri Apr 21 17:08:56 2023 -19.12362 -19.12362 -19.12361 -19.12360 -1.02379 -1.01038 -1.01034 -0.99731 -0.53967 -0.52977 -0.52977 -0.52504 -0.43015 -0.40220 -0.40215 -0.37606 -0.32460 -0.32393 -0.32391 -0.32234 0.01705 0.06053 0.06054 0.08956 0.11320 0.12280 0.14243 0.14719 0.14720 0.17256 0.17593 0.17603 0.18982 0.21424 0.21454 0.22954 0.25685 0.25711 0.26577 0.28087 0.35201 0.35215 0.36399 0.36467 0.48789 0.50511 0.50528 0.52826 0.55778 0.60926 0.60942 0.62357 0.90672 0.94364 0.94388 0.98107 0.98116 0.99110 1.02204 1.03796 1.07107 1.07150 1.08614 1.09223 1.18643 1.26451 1.26462 1.26471 1.30802 1.30854 1.32421 1.33713 1.39157 1.40826 1.40855 1.43822 1.52649 1.59804 1.61999 1.62036 1.75168 1.75227 1.75567 1.76707 2.01072 2.02307 2.02318 2.04993 2.25991 2.29854 2.29881 2.36140 2.57921 2.57941 2.58709 2.59539 2.71208 2.72530 2.72574 2.74368 3.07189 3.08197 3.08541 3.08551 3.11551 3.14705 3.14710 3.20090 3.28252 3.30662 3.30668 3.35894 3.64859 3.70560 3.70610 3.72884 3.88360 3.89724 3.89736 3.92272 4.98583 4.98596 5.00101 5.00781 5.33654 5.39152 5.39181 5.42828 5.63878 5.63918 5.65920 5.67655 49.85740 49.88275 49.88291 49.92900 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.736699 0.417408 0.319389 0.319555 -0.736691 0.417408 -0.737155 0.319550 0.319383 0.417502 -0.737168 0.417516 -0.00000 0.0006 -0.0001 -0.0016 0.0017 -26.5029 -26.5427 -24.3183 0.0252 0.0001 -0.0003 -0.7149 -0.7547 1.4697 0.0252 0.0001 -0.0003 0.0003 -0.0007 0.0130 0.0031 -0.0045 -16.5412 0.0034 0.0023 16.5220 -18.8598 -326.4651 -326.8964 -28.5685 5.3775 0.0126 -5.0217 0.0055 0.0095 0.0051 -108.6845 -51.2395 -51.1792 0.0012 0.0047 -0.0173 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Electronic spectrum 4H2O-solo/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9146768 RMSD=3.141e-10 PG=C01 [X(H8O4)] 0 1.9518591754 0.0840842508 0.0495225023 0 1.2970134889 0.8172471777 -0.0002803166 0 2.4625358061 0.1421572435 -0.7673101531 0 0.1421196679 -2.4651929947 0.7655995721 0 -1.9519967235 -0.0838867405 0.0495120529 0 -1.2971446078 -0.8170838919 0.0000703945 0 -0.0844078398 1.9519230184 -0.0498571691 0 -0.1422373635 2.46545427 0.7652267687 0 -2.4625446319 -0.1421947518 -0.767392902 0 -0.8180353279 1.2976392711 0.0019798555 0 0.0842780834 -1.9517436537 -0.0495327114 0 0.8179032727 -1.2974541989 0.0022181062 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 C1[X(H8O4)] 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 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:1.9519,.0841,.0495;1.297,.8172,-.0003;2.4625,.1422,-.7673;.1421,-2.4652,.7656;-1.952,-.0839,.0495;-1.2971,-.8171,.0001;-.0844,1.9519,-.0499;-.1422,2.4655,.7652;-2.4625,-.1422,-.7674;-.818,1.2976,.002;.0843,-1.9517,-.0495;.8179,-1.2975,.0022; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/4H2O/4H2O-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 4H2O-solo/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 16 1 1 1 16 1 16 1 1 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 252 A 228 A 228 320 252 20 20 140.9312935384 12 12 12 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) -0.0076835027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.984292 0.000000 0.965080 1.550008 0.000000 3.207294 3.562971 3.812141 0.000000 3.907468 3.372030 4.495152 3.250957 0.000000 3.372028 3.066055 3.955277 2.318142 0.984304 0.000000 2.764974 1.788371 3.205762 4.497466 2.764468 3.023346 0.000000 3.250907 2.318196 3.811984 4.938840 3.207275 3.562911 0.965101 0.000000 4.495054 3.955157 4.933282 3.811911 0.965087 1.550043 3.248957 3.812162 0.000000 3.024449 2.168920 3.562175 3.957767 1.787943 2.168318 0.984370 1.550174 2.317211 0.000000 2.764465 3.023320 3.248959 0.965099 2.764980 1.788363 3.907310 4.497419 3.205635 3.372731 0.000000 1.787944 2.168298 2.317212 1.550177 3.024455 2.168914 3.372733 3.957718 3.562059 3.067704 0.984367 0.000000 H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 63.9976 AuxInfo=1/0/N:1;5;7;11;2;3;4;6;8;9;10;12/rA:12nO0H0H0H0O0H0O0H0H0H0O0H0/rB:;;;;;;;;;;;/rC:.8312,-1.7681,-.0496;-.1221,-1.5281,.0002;1.0166,-2.2475,.7672;2.2499,1.0178,-.7657;-.8312,1.7681,-.0496;.1222,1.5282,-.0001;-1.7682,-.8308,.0498;-2.25,-1.0178,-.7653;-1.0164,2.2475,.7673;-1.5289,.1226,-.002;1.7682,.8308,.0495;1.5289,-.1226,-.0023; 3.5685923 3.5672500 1.8163416 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= 228 RedAO= T EigKep= 4.20D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 252 252 252 252 252 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -305.917773618755 -305.925847122277 -0.008073503521 -305.925887649379 -0.000040527102 -305.925895708495 -0.000008059116 -305.925900348166 -0.000004639671 -305.925900380698 -0.000000032532 -305.925900380778 -0.000000000080 -305.925900380784 -0.000000000006 -305.925900381 8 3.048242527459e+02 -1.005504114105e+03 2.538245161550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1651507200 LenX= 1310601403 LenY= 1310537458 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. PT224S Fri Apr 21 17:09:58 2023 -19.12336 -19.12336 -19.12335 -19.12335 -1.02268 -1.00925 -1.00920 -0.99612 -0.53848 -0.52853 -0.52852 -0.52385 -0.43030 -0.40240 -0.40235 -0.37646 -0.32481 -0.32418 -0.32417 -0.32263 0.01592 0.05895 0.05896 0.08680 0.11229 0.12249 0.14165 0.14529 0.14531 0.17127 0.17455 0.17466 0.18814 0.21176 0.21204 0.22908 0.25403 0.25429 0.26260 0.28002 0.34063 0.34082 0.35274 0.35709 0.44919 0.48832 0.48849 0.50088 0.51208 0.53473 0.54260 0.55716 0.55733 0.64156 0.68518 0.68546 0.70812 0.72959 0.72985 0.75531 0.77620 0.77649 0.78835 0.80791 0.83876 0.83887 0.87768 0.91956 0.92596 0.92626 0.93025 0.94305 1.01289 1.02501 1.02529 1.04696 1.04907 1.07907 1.08177 1.08226 1.10200 1.11795 1.11841 1.12668 1.19519 1.21751 1.21801 1.24360 1.30346 1.31946 1.31978 1.32067 1.36455 1.47567 1.48638 1.48666 1.52048 1.56228 1.56267 1.58503 1.60986 1.61000 1.63043 1.66964 1.75686 1.85869 1.85967 1.91801 2.17702 2.18088 2.18123 2.34023 2.67563 2.72470 2.72782 2.72846 2.76000 2.76034 2.78376 2.87260 3.03103 3.10477 3.13883 3.14650 3.14697 3.23481 3.23511 3.27881 3.28808 3.30195 3.30220 3.40188 3.42858 3.44015 3.47487 3.47498 3.50522 3.52715 3.52764 3.60907 3.75837 3.77010 3.77719 3.77733 3.99712 4.02623 4.02649 4.03026 4.19503 4.19549 4.20804 4.22281 4.27509 4.30043 4.30102 4.31997 4.62987 4.62998 4.63018 4.65476 4.84323 4.84337 4.85259 4.85841 5.02050 5.04393 5.04406 5.04600 5.13152 5.13185 5.15159 5.17541 5.26754 5.26766 5.28848 5.29224 5.34128 5.34667 5.34691 5.36369 5.36967 5.42933 5.42960 5.44630 5.58349 5.58621 5.58627 5.60168 5.62556 5.69679 5.69751 5.72204 5.77073 5.80046 5.80072 5.90187 6.88572 6.96216 6.96220 6.97925 7.00062 7.02950 7.02958 7.10670 14.35699 14.36424 14.36443 14.37544 14.38654 14.38672 14.39673 14.39694 14.44745 14.45124 14.45158 14.46615 14.66786 14.66825 14.67333 14.68196 15.05716 15.06268 15.06285 15.07116 50.00058 50.00085 50.00101 50.00733 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 O H H H O H O H H H O H -0.783483 0.489992 0.293542 0.293656 -0.783489 0.490002 -0.783722 0.293653 0.293541 0.490014 -0.783733 0.490027 -0.00000 0.0005 -0.0001 -0.0014 0.0015 -26.1947 -26.2327 -24.1385 0.0238 0.0001 -0.0002 -0.6728 -0.7107 1.3835 0.0238 0.0001 -0.0002 0.0002 -0.0008 0.0136 0.0030 -0.0044 -16.0413 0.0033 0.0022 16.0210 -18.1632 -325.8655 -326.2769 -28.1192 6.2427 0.0127 -5.9022 0.0057 0.0094 0.0051 -106.7090 -50.5277 -50.4670 0.0011 0.0046 -0.0176 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BOHRIO LAMSABHI 21-Apr-2023 0 Single Point 4H2O-solo/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-305.9259004 RMSD=2.846e-09 Dipole=0.0001382,-0.0001673,0.0005637 Quadrupole=-0.5368893,-0.4917024,1.0285917,-0.0015223,-0.0001933,-0.0000269 PG=C01 [X(H8O4)] 0 1.9518591754 0.0840842508 0.0495225023 0 1.2970134889 0.8172471777 -0.0002803166 0 2.4625358061 0.1421572435 -0.7673101531 0 0.1421196679 -2.4651929947 0.7655995721 0 -1.9519967235 -0.0838867405 0.0495120529 0 -1.2971446078 -0.8170838919 0.0000703945 0 -0.0844078398 1.9519230184 -0.0498571691 0 -0.1422373635 2.46545427 0.7652267687 0 -2.4625446319 -0.1421947518 -0.767392902 0 -0.8180353279 1.2976392711 0.0019798555 0 0.0842780834 -1.9517436537 -0.0495327114 0 0.8179032727 -1.2974541989 0.0022181062