Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF106 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.8439,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4662,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6667,1.3307; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071474/Gau-23986.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071474/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-solo/ CONF106 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.9813 0.9809 1.6651 1.7669 1.7667 0.9623 0.9945 0.9624 1.7557 1.742 1.6505 0.9931 0.9618 0.9802 1.7396 0.9616 0.9839 1.7347 0.9613 0.9836 0.9811 0.9619 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 2 2 3 6 6 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 20 12 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.9161 104.2638 102.6818 106.5011 110.7052 109.6571 118.8897 116.7496 93.8824 99.996 104.8971 104.6912 104.0961 102.8561 104.4057 104.5839 107.4318 104.5892 104.5881 100.7983 104.4839 102.5299 105.2225 104.6346 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 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 5 13 11 5 1 1 5 1 5 13 11 5 2 3 6 8 12 15 18 20 2 3 6 8 12 15 18 20 13 16 7 7 11 19 16 19 13 16 7 7 11 19 16 19 4 5 13 4 1 4 2 1 4 5 13 4 1 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.3935 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 177.2204 174.8946 175.2036 175.6319 179.4257 177.5329 174.8472 179.0965 180.9105 182.3994 180.7381 184.7887 178.7584 179.5727 176.966 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 20 20 6 6 9 9 20 20 6 6 9 9 12 12 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 16 16 16 16 19 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 18 4 18 4 18 15 21 15 21 15 21 3 17 3 17 20 21 20 21 49.7738 157.3535 -58.7826 48.797 -34.5766 76.1133 -141.9112 -31.2212 56.0503 -52.1275 164.1611 55.9832 175.4255 67.6679 43.8759 -63.8816 -56.4757 -164.2333 -116.7839 -10.7444 118.1154 -135.8451 -4.98 101.0595 39.44 -69.7977 161.4936 52.2559 -73.3994 177.3629 76.6782 -31.2049 -31.4506 -139.3337 -1.5802 107.4731 109.0021 -141.9446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 384.3401243202 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.34D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 50 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00020 0.00044 0.00105 0.00167 0.00186 0.00257 0.00352 0.00376 0.00546 0.00798 0.00934 0.01106 0.01231 0.01328 0.01417 0.01595 0.01749 0.02100 0.02274 0.02890 0.03527 0.03804 0.04277 0.04440 0.04850 0.05091 0.05277 0.05814 0.06134 0.06417 0.06521 0.06829 0.07127 0.07476 0.07631 0.07855 0.08600 0.09040 0.09294 0.10294 0.10981 0.11426 0.41182 0.44527 0.46619 0.48396 0.49065 0.49998 0.50647 0.51153 0.53567 0.54881 0.55058 0.55147 0.55437 0.57270 -5.14295471e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85581 1.85573 3.27780 3.39993 3.39869 1.82394 1.87066 1.82399 3.35022 3.34902 3.26438 1.87137 1.82402 1.85797 3.35073 1.82361 1.86144 3.34079 1.82359 1.86133 1.85802 1.82384 1.83258 1.83237 1.79525 1.85882 1.93937 1.90807 2.04981 2.04934 1.65230 1.75612 1.92740 1.83628 1.83269 1.90265 1.84985 1.90548 1.84731 1.83559 1.91111 1.82584 1.83624 1.85769 1.90778 1.83545 3.13282 3.09517 3.01124 3.07355 3.07226 3.13402 3.10770 3.05665 3.09951 3.18194 3.18556 3.18951 3.13529 3.08424 3.06445 3.07075 0.94265 2.93702 -0.95976 1.03462 -0.76470 1.20331 -2.64385 -0.67585 0.96143 -1.00212 2.86525 0.90170 3.07946 1.16002 0.79429 -1.12515 -0.96075 -2.88019 -2.39829 -0.39862 1.74082 -2.54270 -0.43615 1.56352 0.59421 -1.43388 2.73299 0.70490 -1.38621 2.86888 1.62182 -0.39820 -0.34096 -2.36098 0.13018 2.09570 2.14554 -2.17212 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00015 -0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00022 -0.00006 0.00020 0.00003 0.00002 0.00001 -0.00029 -0.00000 -0.00002 0.00008 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00006 0.00006 0.00002 0.00002 0.00002 -0.00005 -0.00005 0.00005 0.00001 0.00005 0.00002 0.00003 0.00002 0.00016 -0.00013 0.00016 -0.00000 -0.00003 0.00015 0.00009 0.00014 0.00009 -0.00002 -0.00005 0.00004 0.00003 0.00001 0.00010 -0.00016 -0.00027 -0.00021 -0.00001 0.00007 0.00011 0.00025 -0.00005 -0.00011 -0.00001 -0.00005 0.00019 0.00028 0.00017 0.00027 -0.00024 -0.00024 -0.00028 -0.00027 0.00001 -0.00018 -0.00002 -0.00021 -0.00027 -0.00030 -0.00020 -0.00023 -0.00026 -0.00029 -0.00025 -0.00011 -0.00024 -0.00010 -0.00019 -0.00005 -0.00015 -0.00030 -0.00012 -0.00027 -0.00017 -0.00032 0.00037 0.00035 0.00028 0.00027 0.00036 0.00045 0.00024 0.00032 -0.00001 -0.00003 -0.00008 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 0.00012 -0.00013 -0.00004 -0.00006 -0.00003 -0.00002 0.00021 -0.00001 -0.00002 0.00021 0.00000 -0.00003 -0.00002 -0.00001 0.00008 0.00002 -0.00011 -0.00004 -0.00011 0.00003 0.00007 -0.00001 0.00006 0.00004 -0.00018 0.00006 0.00003 0.00007 0.00004 -0.00014 -0.00015 -0.00000 -0.00001 -0.00020 -0.00005 -0.00004 -0.00005 0.00001 0.00009 0.00000 -0.00000 0.00004 -0.00023 0.00027 0.00028 0.00004 -0.00005 0.00012 -0.00012 0.00006 -0.00009 -0.00004 -0.00001 0.00006 -0.00002 -0.00017 -0.00007 -0.00023 -0.00011 -0.00023 -0.00004 -0.00016 0.00004 0.00019 0.00005 0.00019 0.00009 0.00003 0.00008 0.00002 0.00002 -0.00003 -0.00012 -0.00004 0.00000 0.00008 -0.00010 -0.00003 -0.00008 0.00000 -0.00013 -0.00005 -0.00000 0.00008 0.00001 0.00007 -0.00013 -0.00007 0.00006 0.00001 -0.00008 -0.00013 -0.00001 -0.00002 0.00007 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00018 0.00016 -0.00003 -0.00002 -0.00001 -0.00008 -0.00001 -0.00004 0.00029 -0.00001 -0.00001 -0.00000 -0.00001 0.00010 -0.00005 -0.00005 -0.00002 -0.00009 0.00004 0.00001 -0.00005 0.00011 0.00005 -0.00013 0.00008 0.00006 0.00009 0.00020 -0.00027 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00010 0.00004 -0.00000 0.00004 0.00004 0.00002 0.00005 -0.00014 0.00012 0.00002 -0.00017 -0.00006 0.00018 -0.00001 0.00032 -0.00013 -0.00015 -0.00002 0.00001 0.00017 0.00011 0.00010 0.00004 -0.00035 -0.00047 -0.00032 -0.00043 0.00005 0.00001 0.00003 -0.00002 -0.00019 -0.00027 -0.00012 -0.00021 -0.00024 -0.00033 -0.00037 -0.00015 -0.00024 -0.00002 -0.00030 -0.00008 -0.00022 -0.00030 -0.00026 -0.00033 -0.00017 -0.00024 0.00037 0.00042 0.00016 0.00020 0.00042 0.00046 0.00016 0.00019 1.85579 1.85571 3.27787 3.39993 3.39866 1.82392 1.87064 1.82398 3.35012 3.34884 3.26454 1.87135 1.82400 1.85796 3.35065 1.82360 1.86140 3.34108 1.82358 1.86132 1.85802 1.82383 1.83268 1.83232 1.79520 1.85880 1.93929 1.90811 2.04982 2.04928 1.65241 1.75616 1.92727 1.83636 1.83274 1.90275 1.85006 1.90520 1.84732 1.83558 1.91107 1.82580 1.83628 1.85779 1.90782 1.83545 3.13286 3.09521 3.01127 3.07360 3.07213 3.13414 3.10772 3.05648 3.09945 3.18212 3.18555 3.18982 3.13516 3.08409 3.06444 3.07075 0.94282 2.93714 -0.95966 1.03466 -0.76505 1.20284 -2.64417 -0.67628 0.96148 -1.00211 2.86527 0.90169 3.07927 1.15975 0.79416 -1.12536 -0.96099 -2.88052 -2.39866 -0.39878 1.74058 -2.54273 -0.43644 1.56343 0.59399 -1.43417 2.73273 0.70457 -1.38638 2.86864 1.62220 -0.39778 -0.34081 -2.36079 0.13059 2.09616 2.14570 -2.17192 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001033 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.294264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.982 0.982 1.7345 1.7992 1.7985 0.9652 0.9899 0.9652 1.7729 1.7722 1.7274 0.9903 0.9652 0.9832 1.7731 0.965 0.985 1.7679 0.965 0.985 0.9832 0.9651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 6 6 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 20 12 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.9992 104.9869 102.8604 106.5026 111.1179 109.3245 117.4453 117.4183 94.6696 100.6181 110.4319 105.2113 105.0052 109.0139 105.9886 109.1757 105.8433 105.1714 109.4984 104.613 105.2087 106.4378 109.3079 105.1634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 5 1 5 13 11 5 1 1 5 1 5 13 11 2 3 6 8 12 15 18 20 2 3 6 8 12 15 18 13 16 7 7 11 19 16 19 13 16 7 7 11 19 16 4 5 13 4 1 4 2 1 4 5 13 4 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.4974 -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 = 0.0 177.3399 172.5315 176.1012 176.0277 179.5661 178.0583 175.1329 177.5888 182.3115 182.5192 182.7452 179.6392 176.7142 175.5803 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 20 20 6 6 9 9 20 20 6 6 9 9 12 12 4 4 12 12 2 2 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 16 16 16 16 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 18 4 18 4 18 15 21 15 21 15 21 3 17 3 17 20 21 20 54.0097 168.2791 -54.99 59.2794 -43.814 68.9443 -151.4817 -38.7233 55.0858 -57.4171 164.1666 51.6637 176.4399 66.4642 45.5092 -64.4666 -55.0469 -165.0226 -137.4117 -22.8394 99.7415 -145.6862 -24.9894 89.5828 34.0458 -82.1551 156.5887 40.3877 -79.4241 164.375 92.9235 -22.8151 -19.5358 -135.2744 7.4585 120.0747 122.9307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0171948859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9057,-.0968,-1.9129;-.0631,-.5849,-1.7913;-.6916,.835,-1.6936;1.6656,1.691,.9925;-.4301,-.3257,1.9531;-1.187,-.5258,1.3397;-2.3417,-.8254,.1991;-1.844,-.57,-.6214;-.762,-.4533,2.8474;-2.9926,-.1271,.3168;.7871,2.0086,1.2233;.318,1.207,1.5365;1.4476,-1.4661,-1.5399;2.1352,-.8486,-1.8055;1.5698,-1.5707,-.5692;-.327,2.4954,-1.2128;.4095,2.7538,-1.774;.0777,2.3466,-.3288;1.7499,-1.7386,1.1479;.9621,-1.2658,1.4918;1.5753,-2.6668,1.3307; 0.000000 0.981321 0.000000 0.980930 1.555884 0.000000 4.271923 3.989671 3.674888 0.000000 3.901823 3.771218 3.835893 3.063008 0.000000 3.292840 3.327164 3.361314 3.629320 0.994482 0.000000 2.655882 3.035115 3.010360 4.797979 2.642002 1.650526 0.000000 1.665051 2.130858 2.109917 4.475921 2.947223 2.068675 0.993059 0.000000 4.775749 4.692851 4.720718 3.732491 0.962363 1.568059 3.106008 3.635411 0.000000 3.054119 3.638079 3.203414 5.045888 3.046769 2.113158 0.961768 1.547774 3.389039 0.000000 4.139339 4.066542 3.474537 0.962274 2.731972 3.214648 4.344009 4.120035 3.331428 4.435007 0.000000 3.885276 3.798669 3.404587 1.531768 1.755678 2.303481 3.604594 3.533812 2.375105 3.771891 0.980246 0.000000 2.748129 1.766919 3.145708 4.053143 4.126400 4.014674 4.218278 3.532870 5.015583 4.995548 4.488374 4.229131 0.000000 3.134322 2.214116 3.292192 3.807732 4.580511 4.586245 4.905320 4.160975 5.495348 5.596339 4.376615 4.323937 0.961596 0.000000 3.178991 2.265320 3.487995 3.617551 3.451330 3.512256 4.055383 3.557805 4.284726 4.866659 4.078897 3.703572 0.983907 1.539276 0.000000 2.746776 3.145253 1.766668 3.079160 4.241741 4.047566 4.132871 3.471025 5.036767 4.040162 2.722622 3.103979 4.353201 4.194841 4.532729 0.000000 3.142484 3.372022 2.213781 3.218869 4.907111 4.795833 4.926812 4.177888 5.745856 4.923996 3.111511 3.655187 4.352074 3.994594 4.636735 0.961343 0.000000 3.073583 3.279097 2.177072 2.167320 3.550528 3.554450 4.024189 3.505027 4.316523 3.995358 1.739644 2.199032 4.228559 4.077231 4.198780 0.983577 1.537722 0.000000 4.372247 3.641039 4.545266 3.434139 2.719774 3.183272 4.298369 4.172768 3.293901 5.077298 3.869718 3.298164 2.718463 3.108552 1.734718 5.273895 5.524168 4.654710 0.000000 4.055522 3.506208 4.158767 3.080026 1.742033 2.277984 3.574954 3.580988 2.338793 4.279774 3.290067 2.555631 3.076887 3.524550 2.170314 4.808687 5.208465 4.140797 0.981098 0.000000 4.824980 4.094504 5.152447 4.371751 3.144754 3.494848 4.473703 4.460693 3.558460 5.323796 4.742587 4.077848 3.114121 3.668009 2.193365 6.061028 6.354565 5.489125 0.961935 1.537776 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.1381,1.689,.6135;.3499,1.8571,.0536;1.6975,1.0802,.0857;.2292,-1.5481,-2.0217;-.9474,-1.6031,.8058;-.5263,-1.0144,1.4877;.2111,.0629,2.4977;.5737,.7036,1.8312;-1.3085,-2.3577,1.2815;.9829,-.402,2.8342;.7404,-1.9526,-1.3139;.1541,-1.8912,-.5308;-1.0829,2.1319,-.943;-.7541,2.1263,-1.8466;-1.6453,1.3271,-.879;2.6614,-.0856,-.8272;2.8141,.3387,-1.6762;1.9863,-.7758,-1.015;-2.6118,-.1067,-.7394;-2.0638,-.6771,-.159;-3.3619,.1466,-.1931; 1.1185091 0.9568429 0.8867258 -19.12770 -19.12392 -19.12346 -19.12095 -19.12079 -19.12059 -19.10861 -1.02990 -1.01949 -1.01665 -1.01463 -1.00415 -0.99878 -0.98905 -0.54230 -0.53428 -0.53209 -0.53000 -0.52886 -0.52813 -0.52344 -0.43403 -0.42523 -0.41743 -0.40092 -0.39376 -0.38846 -0.37582 -0.32935 -0.32525 -0.32378 -0.32190 -0.32028 -0.31767 -0.31205 0.00496 0.04743 0.04938 0.05637 0.08403 0.08894 0.10730 0.11392 0.11710 0.13803 0.14035 0.14680 0.15153 0.15373 0.16421 0.16826 0.17623 0.18247 0.18737 0.21034 0.21107 0.21978 0.22754 0.23642 0.23782 0.24910 0.26267 0.26548 0.27289 0.27650 0.27904 0.29237 0.29461 0.30545 0.31669 0.31915 0.36656 0.37411 0.42350 0.44128 0.44945 0.46590 0.48944 0.50817 0.52886 0.53795 0.55297 0.55959 0.56875 0.58285 0.60205 0.61894 0.62929 0.63633 0.65882 0.67706 0.92866 0.93841 0.95663 0.96040 0.97627 0.98977 0.99945 1.00575 1.01470 1.03066 1.04118 1.05739 1.06605 1.07841 1.08799 1.09505 1.10010 1.10368 1.11436 1.12702 1.13259 1.19973 1.22010 1.24724 1.27824 1.28786 1.29474 1.29836 1.31486 1.32875 1.34543 1.36712 1.36960 1.38055 1.40501 1.41220 1.43700 1.44667 1.46972 1.47862 1.49995 1.53908 1.58778 1.60641 1.61180 1.62889 1.64703 1.67380 1.67990 1.69147 1.74059 1.74338 1.76523 1.78321 1.82161 1.83201 2.02054 2.02536 2.03529 2.03631 2.05468 2.06416 2.27166 2.30393 2.31827 2.33377 2.35819 2.38497 2.43284 2.45777 2.58628 2.61115 2.62386 2.64015 2.64895 2.66942 2.71315 2.72610 2.74815 2.76833 2.79938 2.80435 2.82847 2.85956 3.06430 3.07969 3.08750 3.09395 3.10554 3.11370 3.11798 3.12156 3.14353 3.14997 3.15729 3.17485 3.18533 3.19288 3.29265 3.31045 3.31514 3.32369 3.33158 3.34928 3.36011 3.66388 3.67998 3.70444 3.70661 3.73402 3.74291 3.76843 3.90298 3.91048 3.92038 3.92802 3.93325 3.93871 3.95547 4.99951 5.00569 5.00743 5.01223 5.02278 5.03639 5.04970 5.39195 5.39523 5.40453 5.41838 5.42187 5.45269 5.48467 5.65265 5.66502 5.68211 5.68612 5.68775 5.69825 5.76382 49.87923 49.88329 49.89488 49.92319 49.92505 49.95447 49.97546 1-A. -2.7154 -3.5262 -1.9260 4.8494 -49.4939 -57.7454 -39.6466 5.3331 -5.7096 -14.4243 -0.5319 -8.7835 9.3154 5.3331 -5.7096 -14.4243 -47.4049 -30.5066 -30.0922 -15.6010 0.8600 12.0002 22.5935 -7.1398 10.1426 -7.7639 -754.6188 -696.1030 -477.7033 14.0795 -67.2170 57.0429 -74.2650 8.9489 -65.0855 -255.6135 -189.3706 -165.6569 -35.5047 -17.2570 6.3801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; 0.000000 0.982050 0.000000 0.982011 1.558186 0.000000 4.694077 4.532245 4.029645 0.000000 4.004941 3.910366 3.914388 3.157238 0.000000 3.415298 3.474784 3.462020 3.775254 0.989913 0.000000 2.722672 3.104102 3.085556 5.047103 2.711403 1.727438 0.000000 1.734537 2.203186 2.175134 4.786225 3.010797 2.143626 0.990289 0.000000 4.890613 4.832085 4.819375 3.736807 0.965212 1.566647 3.193028 3.709905 0.000000 3.146670 3.738899 3.350482 5.342247 3.201574 2.253854 0.965231 1.553685 3.564782 0.000000 4.303869 4.328100 3.609270 0.965187 2.754525 3.228274 4.404430 4.204699 3.327617 4.573118 0.000000 4.029933 4.010592 3.523147 1.545848 1.772861 2.321112 3.683904 3.623271 2.377404 3.947884 0.983195 0.000000 2.780632 1.799167 3.186821 4.760976 4.293067 4.165677 4.277550 3.602148 5.164768 5.101761 4.891844 4.527913 0.000000 3.239387 2.304089 3.442594 4.717385 4.869432 4.850073 5.063039 4.323380 5.766231 5.827778 4.984368 4.793811 0.965012 0.000000 3.183690 2.274852 3.471121 4.215097 3.600346 3.645791 4.121368 3.617127 4.422063 4.984721 4.404656 3.943709 0.985031 1.548894 0.000000 2.779317 3.191644 1.798507 3.221463 4.284417 4.113814 4.217397 3.536219 5.109213 4.237532 2.756082 3.151077 4.451064 4.441713 4.540742 0.000000 3.248622 3.496250 2.307476 3.410444 4.977354 4.897907 5.055267 4.302613 5.832620 5.147619 3.190379 3.728342 4.531007 4.315523 4.701864 0.965001 0.000000 3.164203 3.410199 2.258020 2.278316 3.605797 3.626903 4.123676 3.594626 4.391051 4.205570 1.773131 2.251901 4.427822 4.447743 4.302868 0.984975 1.549227 0.000000 4.346453 3.639409 4.462652 3.706840 2.751654 3.210596 4.331579 4.185031 3.334987 5.169017 3.983551 3.347521 2.752081 3.167685 1.767872 5.154858 5.439456 4.593810 0.000000 4.069217 3.551222 4.126479 3.312675 1.772226 2.298217 3.615152 3.604403 2.376510 4.388968 3.390301 2.606797 3.159878 3.680080 2.252961 4.743852 5.179350 4.120527 0.983222 0.000000 4.941788 4.219840 5.195078 4.602437 3.197783 3.595611 4.633954 4.611969 3.592549 5.519746 4.844977 4.126683 3.203339 3.721744 2.277096 6.033256 6.354489 5.494873 0.965133 1.547463 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7158,1.9646,.5689;-.0971,1.9819,.018;1.3763,1.4749,.0319;.8429,-1.9795,-1.9733;-.5963,-1.8102,.8317;-.3331,-1.1447,1.5156;.1206,.1756,2.5331;.3632,.8542,1.854;-.8262,-2.6172,1.3086;.9431,-.0238,2.9971;1.3249,-1.9391,-1.138;.6296,-1.9353,-.4429;-1.6184,1.9633,-.9422;-1.4138,2.1616,-1.8642;-1.9252,1.0272,-.9419;2.5841,.4983,-.8748;2.7028,.871,-1.757;2.1435,-.3708,-1.0186;-2.4383,-.6626,-.8599;-1.8325,-1.1068,-.2256;-3.3114,-.7115,-.4516; 1.0402238 0.9530806 0.8395569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 -1.06830510e+00 -1.38730843e+00 -7.57765480e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.001574956 -0.001312751 -0.002548871 0.001489878 -0.001041924 0.000019593 0.000069647 0.001975582 0.000118286 0.003650603 -0.000373915 -0.000404339 0.001686432 0.000870212 -0.000034374 -0.000052943 -0.000273379 0.000295940 -0.000756183 -0.003016170 0.000496237 0.000460976 0.000339149 -0.001230926 -0.000745095 -0.000240845 0.002718728 -0.003440167 0.002088818 0.000467284 -0.000792557 0.002904767 0.000299445 -0.001577432 -0.002885783 0.001259326 -0.001876556 -0.001631080 -0.001933174 0.002817041 0.001978469 -0.001806549 0.000436767 -0.000354941 0.002162372 -0.003358702 0.000037770 -0.000588821 0.002537744 0.001729720 -0.002912146 0.000669471 0.000050897 0.002367566 0.002600418 0.000914941 -0.000907374 -0.002469123 0.001811497 0.001280152 0.000224737 -0.003571035 0.000881646 0.003650603 0.001744402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.359588943225 -535.359589247857 -0.000000304632 -535.359589247369 0.000000000488 -535.359589251885 -0.000000004516 -535.359589251985 -0.000000000099 -535.359589252 5 5.335125410425e+02 -2.020629769872e+03 5.745415104147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10098.900S Mon Apr 24 18:31:40 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.822239 0.411226 0.417878 0.300790 -0.790150 0.454500 -0.757683 0.434565 0.339159 0.312551 -0.696066 0.404104 -0.733002 0.303939 0.428472 -0.753048 0.313861 0.431319 -0.757157 0.438091 0.318889 -0.00000 -19.13117 -19.12412 -19.12390 -19.12226 -19.12173 -19.12151 -19.10956 -1.02757 -1.01653 -1.01478 -1.01229 -1.00302 -0.99963 -0.98934 -0.54317 -0.53410 -0.53228 -0.52980 -0.52796 -0.52708 -0.52222 -0.43198 -0.42371 -0.41553 -0.39839 -0.39118 -0.38709 -0.37400 -0.33129 -0.32446 -0.32434 -0.32300 -0.32050 -0.31811 -0.31297 0.00495 0.04685 0.04852 0.05232 0.08328 0.08711 0.10587 0.11337 0.11567 0.13328 0.14018 0.14647 0.14889 0.15087 0.16156 0.16516 0.17250 0.18224 0.18675 0.20449 0.21178 0.21638 0.22605 0.23430 0.23615 0.24509 0.25194 0.26173 0.27051 0.27593 0.27926 0.28243 0.28991 0.29683 0.30335 0.31763 0.35490 0.36262 0.39357 0.43541 0.44159 0.45546 0.49147 0.50154 0.51090 0.52575 0.55480 0.56301 0.57418 0.58557 0.59587 0.61331 0.62000 0.63128 0.65003 0.66196 0.93684 0.95097 0.96878 0.97359 0.97935 0.98913 0.99814 1.00861 1.01196 1.02783 1.03641 1.05499 1.06200 1.07872 1.08365 1.08513 1.09677 1.10473 1.11229 1.11450 1.11831 1.21090 1.23012 1.25842 1.26470 1.27812 1.29376 1.29700 1.30257 1.32355 1.33131 1.34506 1.34899 1.36625 1.38576 1.39554 1.41278 1.41843 1.44294 1.45254 1.48308 1.51788 1.58816 1.59860 1.61123 1.62909 1.63376 1.64540 1.66642 1.68794 1.73089 1.73623 1.76163 1.78161 1.80611 1.82931 2.01976 2.02262 2.03120 2.03459 2.04261 2.05694 2.25308 2.28422 2.29646 2.30985 2.32912 2.35701 2.39742 2.42269 2.56560 2.57356 2.58619 2.59587 2.60783 2.62141 2.70097 2.70810 2.70932 2.75017 2.77061 2.78221 2.79222 2.82831 3.06720 3.07106 3.08786 3.08949 3.10217 3.10871 3.11370 3.12061 3.13427 3.14275 3.15552 3.16371 3.17879 3.18252 3.28648 3.30203 3.30796 3.31598 3.32120 3.33653 3.34786 3.67874 3.68165 3.70170 3.70949 3.72472 3.73309 3.74731 3.89348 3.90482 3.90895 3.91217 3.91652 3.92686 3.94048 4.98770 4.99444 5.00133 5.01359 5.01640 5.03333 5.03989 5.36784 5.38058 5.39950 5.40065 5.41596 5.44367 5.47163 5.64279 5.65092 5.66204 5.67031 5.67589 5.68978 5.74853 49.87192 49.87469 49.88777 49.90965 49.91114 49.94269 49.95214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.817802 0.414079 0.412435 0.310275 -0.756468 0.431807 -0.748770 0.421510 0.337915 0.316574 -0.725730 0.414605 -0.741054 0.312353 0.424290 -0.750776 0.316452 0.431127 -0.750010 0.424959 0.322229 -0.00000 -8.84505747e-01 -1.89982278e+00 -9.68428128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2482 -4.8289 -2.4615 5.8678 -50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852 -3.9916 -6.2701 10.2617 7.7069 -1.6015 -13.1852 -51.4546 -41.8428 -25.1733 -14.9898 -7.3219 4.5838 28.5068 -5.5312 -3.4539 -0.0872 -745.7752 -715.4193 -443.5445 64.8408 -24.9738 56.7566 -79.8598 22.6423 -51.0031 -283.4551 -180.1209 -150.5268 -37.5771 -14.5400 -2.7934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.3595893 9.899E-9 8.505E-6 4.3516192,-5.7577343,1.4061151,1.8671243,-8.1992462,-8.7733619 C01 [X(H14O7)] 1.345746 0.081543 1.8739926 0.000012144 0.000015464 -0.000001369 -0.000002006 0.000003108 0.000003848 -0.000006168 -0.000008207 0.000002080 -0.000003123 0.000003157 0.000003108 0.000001576 0.000003061 0.000000245 -0.000004246 0.000000961 0.000000392 0.000002416 0.000022347 -0.000023645 -0.000002304 -0.000011411 0.000016369 0.000000392 -0.000007509 -0.000006034 0.000005526 -0.000009915 0.000003936 0.000006112 -0.000008457 0.000001642 -0.000000371 0.000003414 -0.000003097 0.000009411 -0.000019364 0.000009782 -0.000007489 0.000007142 -0.000000359 -0.000002837 0.000009277 -0.000024086 0.000005419 -0.000000113 0.000006098 0.000002226 0.000003059 -0.000000775 -0.000007796 -0.000004268 -0.000006781 -0.000015111 -0.000002097 0.000017388 0.000002469 -0.000001934 0.000003806 0.000003759 0.000002285 -0.000002549 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF106 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; Optimization 7H2O-solo/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF106/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 4 5 5 5 5 6 7 7 11 11 13 13 15 16 16 19 19 2 3 8 13 16 11 6 9 12 20 7 8 10 12 18 14 15 19 17 18 20 21 0.982 0.982 1.7345 1.7992 1.7985 0.9652 0.9899 0.9652 1.7729 1.7722 1.7274 0.9903 0.9652 0.9832 1.7731 0.965 0.985 1.7679 0.965 0.985 0.9832 0.9651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 6 9 9 12 6 6 8 4 4 12 2 2 14 3 3 17 15 15 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 8 8 9 12 20 12 20 20 8 10 10 12 18 18 14 15 15 17 18 18 20 21 21 104.9992 104.9869 102.8604 106.5026 111.1179 109.3245 117.4453 117.4183 94.6696 100.6181 110.4319 105.2113 105.0052 109.0139 105.9886 109.1757 105.8433 105.1714 109.4984 104.613 105.2087 106.4378 109.3079 105.1634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 5 1 5 13 11 5 1 1 5 1 5 13 11 5 2 3 6 8 12 15 18 20 2 3 6 8 12 15 18 20 13 16 7 7 11 19 16 19 13 16 7 7 11 19 16 19 4 5 13 4 1 4 2 1 4 5 13 4 1 4 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.4974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3399 172.5315 176.1012 176.0277 179.5661 178.0583 175.1329 177.5888 182.3115 182.5192 182.7452 179.6392 176.7142 175.5803 175.9408 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 20 20 6 6 9 9 20 20 6 6 9 9 12 12 4 4 12 12 2 2 14 14 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 7 7 11 11 11 11 11 11 19 19 19 19 19 19 16 16 16 16 19 19 19 19 6 10 6 10 14 15 14 15 17 18 17 18 8 10 8 10 8 10 4 18 4 18 4 18 15 21 15 21 15 21 3 17 3 17 20 21 20 21 54.0097 168.2791 -54.99 59.2794 -43.814 68.9443 -151.4817 -38.7233 55.0858 -57.4171 164.1666 51.6637 176.4399 66.4642 45.5092 -64.4666 -55.0469 -165.0226 -137.4117 -22.8394 99.7415 -145.6862 -24.9894 89.5828 34.0458 -82.1551 156.5887 40.3877 -79.4241 164.375 92.9235 -22.8151 -19.5358 -135.2744 7.4585 120.0747 122.9307 -124.4531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00039 0.00081 0.00121 0.00153 0.00195 0.00232 0.00270 0.00359 0.00437 0.00478 0.00578 0.00595 0.00771 0.00835 0.00929 0.01056 0.01144 0.01218 0.01307 0.01328 0.01381 0.01417 0.01470 0.01559 0.01665 0.01671 0.01713 0.01760 0.01789 0.01831 0.01848 0.01916 0.02010 0.02028 0.02244 0.04594 0.05390 0.05733 0.06166 0.06585 0.06700 0.06989 0.41442 0.42184 0.43714 0.44687 0.44787 0.45237 0.46528 0.46637 0.52620 0.52679 0.52689 0.52696 0.52709 0.52716 Angle between quadratic step and forces= 67.15 degrees. 1 2 0.00064712 0.00000064 0.00000081 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.85581 1.85573 3.27780 3.39993 3.39869 1.82394 1.87066 1.82399 3.35022 3.34902 3.26438 1.87137 1.82402 1.85797 3.35073 1.82361 1.86144 3.34079 1.82359 1.86133 1.85802 1.82384 1.83258 1.83237 1.79525 1.85882 1.93937 1.90807 2.04981 2.04934 1.65230 1.75612 1.92740 1.83628 1.83269 1.90265 1.84985 1.90548 1.84731 1.83559 1.91111 1.82584 1.83624 1.85769 1.90778 1.83545 3.13282 3.09517 3.01124 3.07355 3.07226 3.13402 3.10770 3.05665 3.09951 3.18194 3.18556 3.18951 3.13529 3.08424 3.06445 3.07075 0.94265 2.93702 -0.95976 1.03462 -0.76470 1.20331 -2.64385 -0.67585 0.96143 -1.00212 2.86525 0.90170 3.07946 1.16002 0.79429 -1.12515 -0.96075 -2.88019 -2.39829 -0.39862 1.74082 -2.54270 -0.43615 1.56352 0.59421 -1.43388 2.73299 0.70490 -1.38621 2.86888 1.62182 -0.39820 -0.34096 -2.36098 0.13018 2.09570 2.14554 -2.17212 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00051 -0.00022 -0.00001 0.00002 -0.00001 0.00013 -0.00034 -0.00027 -0.00005 -0.00003 -0.00004 0.00007 0.00001 -0.00007 0.00081 0.00000 -0.00003 0.00001 -0.00001 0.00009 -0.00017 -0.00003 -0.00001 0.00016 -0.00015 0.00146 -0.00098 -0.00056 0.00017 0.00010 0.00012 0.00007 0.00039 0.00014 -0.00237 -0.00100 -0.00005 0.00032 -0.00016 0.00002 0.00051 0.00007 0.00008 0.00007 0.00019 -0.00006 0.00004 -0.00030 0.00038 0.00018 0.00004 0.00048 0.00013 0.00001 -0.00005 -0.00012 -0.00006 0.00010 -0.00017 0.00037 0.00059 0.00033 0.00055 0.00100 -0.00063 0.00099 -0.00064 0.00010 -0.00002 -0.00001 -0.00013 0.00180 0.00156 -0.00025 -0.00050 0.00040 0.00016 -0.00025 0.00024 -0.00150 -0.00101 -0.00064 -0.00015 -0.00057 -0.00101 -0.00141 -0.00185 -0.00047 -0.00091 0.00021 -0.00011 -0.00014 -0.00046 0.00064 0.00099 -0.00242 -0.00206 -0.00002 -0.00002 -0.00000 0.00051 -0.00022 -0.00001 0.00002 -0.00001 0.00013 -0.00034 -0.00027 -0.00005 -0.00003 -0.00004 0.00007 0.00001 -0.00007 0.00081 0.00000 -0.00003 0.00001 -0.00001 0.00009 -0.00017 -0.00003 -0.00001 0.00016 -0.00015 0.00146 -0.00098 -0.00056 0.00017 0.00010 0.00012 0.00007 0.00039 0.00014 -0.00237 -0.00100 -0.00006 0.00032 -0.00016 0.00002 0.00051 0.00007 0.00008 0.00007 0.00019 -0.00006 0.00004 -0.00030 0.00038 0.00018 0.00004 0.00048 0.00013 0.00001 -0.00005 -0.00012 -0.00006 0.00010 -0.00017 0.00037 0.00059 0.00033 0.00055 0.00100 -0.00063 0.00099 -0.00064 0.00010 -0.00002 -0.00001 -0.00013 0.00180 0.00156 -0.00025 -0.00050 0.00040 0.00016 -0.00025 0.00024 -0.00150 -0.00101 -0.00064 -0.00015 -0.00057 -0.00101 -0.00141 -0.00185 -0.00047 -0.00091 0.00021 -0.00011 -0.00014 -0.00046 0.00064 0.00099 -0.00242 -0.00206 1.85578 1.85571 3.27780 3.40044 3.39846 1.82393 1.87068 1.82398 3.35035 3.34868 3.26411 1.87132 1.82400 1.85793 3.35080 1.82361 1.86136 3.34161 1.82359 1.86131 1.85803 1.82382 1.83267 1.83220 1.79522 1.85881 1.93953 1.90792 2.05127 2.04835 1.65174 1.75629 1.92750 1.83640 1.83276 1.90304 1.84999 1.90310 1.84632 1.83553 1.91143 1.82569 1.83626 1.85820 1.90785 1.83553 3.13289 3.09535 3.01118 3.07359 3.07196 3.13441 3.10788 3.05668 3.09999 3.18207 3.18557 3.18946 3.13517 3.08418 3.06455 3.07058 0.94302 2.93761 -0.95942 1.03517 -0.76370 1.20268 -2.64286 -0.67649 0.96153 -1.00213 2.86524 0.90157 3.08126 1.16158 0.79403 -1.12565 -0.96035 -2.88003 -2.39854 -0.39839 1.73931 -2.54372 -0.43679 1.56336 0.59364 -1.43488 2.73158 0.70305 -1.38668 2.86797 1.62203 -0.39831 -0.34110 -2.36145 0.13081 2.09669 2.14313 -2.17418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002645 0.000647 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.780116e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.2229984075 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162354099 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982050 0.000000 0.982011 1.558186 0.000000 4.694077 4.532245 4.029645 0.000000 4.004941 3.910366 3.914388 3.157238 0.000000 3.415298 3.474784 3.462020 3.775254 0.989913 0.000000 2.722672 3.104102 3.085556 5.047103 2.711403 1.727438 0.000000 1.734537 2.203186 2.175134 4.786225 3.010797 2.143626 0.990289 0.000000 4.890613 4.832085 4.819375 3.736807 0.965212 1.566647 3.193028 3.709905 0.000000 3.146670 3.738899 3.350482 5.342247 3.201574 2.253854 0.965231 1.553685 3.564782 0.000000 4.303869 4.328100 3.609270 0.965187 2.754525 3.228274 4.404430 4.204699 3.327617 4.573118 0.000000 4.029933 4.010592 3.523147 1.545848 1.772861 2.321112 3.683904 3.623271 2.377404 3.947884 0.983195 0.000000 2.780632 1.799167 3.186821 4.760976 4.293067 4.165677 4.277550 3.602148 5.164768 5.101761 4.891844 4.527913 0.000000 3.239387 2.304089 3.442594 4.717385 4.869432 4.850073 5.063039 4.323380 5.766231 5.827778 4.984368 4.793811 0.965012 0.000000 3.183690 2.274852 3.471121 4.215097 3.600346 3.645791 4.121368 3.617127 4.422063 4.984721 4.404656 3.943709 0.985031 1.548894 0.000000 2.779317 3.191644 1.798507 3.221463 4.284417 4.113814 4.217397 3.536219 5.109213 4.237532 2.756082 3.151077 4.451064 4.441713 4.540742 0.000000 3.248622 3.496250 2.307476 3.410444 4.977354 4.897907 5.055267 4.302613 5.832620 5.147619 3.190379 3.728342 4.531007 4.315523 4.701864 0.965001 0.000000 3.164203 3.410199 2.258020 2.278316 3.605797 3.626903 4.123676 3.594626 4.391051 4.205570 1.773131 2.251901 4.427822 4.447743 4.302868 0.984975 1.549227 0.000000 4.346453 3.639409 4.462652 3.706840 2.751654 3.210596 4.331579 4.185031 3.334987 5.169017 3.983551 3.347521 2.752081 3.167685 1.767872 5.154858 5.439456 4.593810 0.000000 4.069217 3.551222 4.126479 3.312675 1.772226 2.298217 3.615152 3.604403 2.376510 4.388968 3.390301 2.606797 3.159878 3.680080 2.252961 4.743852 5.179350 4.120527 0.983222 0.000000 4.941788 4.219840 5.195078 4.602437 3.197783 3.595611 4.633954 4.611969 3.592549 5.519746 4.844977 4.126683 3.203339 3.721744 2.277096 6.033256 6.354489 5.494873 0.965133 1.547463 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7158,1.9646,.5689;-.0971,1.9819,.018;1.3763,1.4749,.0319;.8429,-1.9795,-1.9733;-.5963,-1.8102,.8317;-.3331,-1.1447,1.5156;.1206,.1756,2.5331;.3632,.8542,1.854;-.8262,-2.6172,1.3086;.9431,-.0238,2.9971;1.3249,-1.9391,-1.138;.6296,-1.9353,-.4429;-1.6184,1.9633,-.9422;-1.4138,2.1616,-1.8642;-1.9252,1.0272,-.9419;2.5841,.4983,-.8748;2.7028,.871,-1.757;2.1435,-.3708,-1.0186;-2.4383,-.6626,-.8599;-1.8325,-1.1068,-.2256;-3.3114,-.7115,-.4516; 1.0402238 0.9530806 0.8395569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359589251994 -535.359589252 1 5.335125351444e+02 -2.020629770151e+03 5.745415165915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.95D+01 1.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.03D+00 1.64D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.07D-02 1.66D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.72D-05 7.23D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.03D-08 3.06D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.12D-11 9.77D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.892 1.518 76.981 0.386 -1.077 75.073 69.335 1.635 70.471 0.398 -1.768 70.771 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1706.600S Mon Apr 24 18:35:15 2023 -19.13117 -19.12412 -19.12390 -19.12226 -19.12173 -19.12151 -19.10956 -1.02757 -1.01653 -1.01478 -1.01229 -1.00302 -0.99963 -0.98934 -0.54317 -0.53410 -0.53228 -0.52980 -0.52796 -0.52708 -0.52222 -0.43198 -0.42371 -0.41553 -0.39839 -0.39118 -0.38709 -0.37400 -0.33129 -0.32446 -0.32434 -0.32299 -0.32050 -0.31811 -0.31297 0.00495 0.04685 0.04852 0.05232 0.08328 0.08711 0.10587 0.11337 0.11567 0.13328 0.14018 0.14647 0.14889 0.15087 0.16156 0.16516 0.17250 0.18224 0.18675 0.20449 0.21178 0.21638 0.22605 0.23430 0.23615 0.24509 0.25194 0.26173 0.27051 0.27593 0.27926 0.28243 0.28991 0.29684 0.30335 0.31763 0.35490 0.36262 0.39357 0.43541 0.44159 0.45546 0.49147 0.50154 0.51090 0.52575 0.55480 0.56301 0.57418 0.58557 0.59587 0.61331 0.62000 0.63128 0.65003 0.66196 0.93684 0.95097 0.96878 0.97359 0.97935 0.98913 0.99814 1.00861 1.01196 1.02783 1.03641 1.05499 1.06200 1.07872 1.08365 1.08513 1.09677 1.10473 1.11229 1.11450 1.11831 1.21090 1.23012 1.25842 1.26470 1.27812 1.29376 1.29700 1.30257 1.32355 1.33131 1.34506 1.34899 1.36625 1.38576 1.39554 1.41278 1.41843 1.44294 1.45254 1.48308 1.51788 1.58816 1.59860 1.61123 1.62909 1.63376 1.64540 1.66642 1.68794 1.73089 1.73623 1.76163 1.78161 1.80611 1.82931 2.01976 2.02262 2.03120 2.03459 2.04260 2.05694 2.25308 2.28422 2.29646 2.30985 2.32912 2.35701 2.39742 2.42269 2.56560 2.57356 2.58619 2.59587 2.60783 2.62141 2.70097 2.70810 2.70932 2.75017 2.77061 2.78221 2.79222 2.82831 3.06720 3.07106 3.08786 3.08949 3.10217 3.10871 3.11370 3.12061 3.13427 3.14275 3.15552 3.16371 3.17879 3.18252 3.28648 3.30203 3.30796 3.31598 3.32120 3.33653 3.34786 3.67874 3.68165 3.70170 3.70949 3.72472 3.73309 3.74731 3.89348 3.90482 3.90895 3.91217 3.91652 3.92686 3.94048 4.98770 4.99445 5.00133 5.01359 5.01640 5.03333 5.03989 5.36784 5.38058 5.39950 5.40065 5.41596 5.44367 5.47163 5.64279 5.65092 5.66204 5.67031 5.67589 5.68978 5.74853 49.87192 49.87470 49.88777 49.90965 49.91114 49.94269 49.95214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.817802 0.414078 0.412435 0.310276 -0.756469 0.431807 -0.748768 0.421510 0.337915 0.316573 -0.725730 0.414606 -0.741054 0.312353 0.424290 -0.750776 0.316452 0.431127 -0.750009 0.424959 0.322228 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.008711 0.013253 -0.010685 -0.000849 -0.004412 -0.003198 -0.002821 -0.00000 -8.84507797e-01 -1.89982232e+00 -9.68427750e-01 7.48919594e+01 1.51750877e+00 7.69806526e+01 3.86305256e-01 -1.07690717e+00 7.50734190e+01 -6.3329 -0.0006 0.0006 0.0011 11.8244 17.5517 22.5830 32.1272 46.1274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9453 31.8051 45.9879 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.2229984075 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162354099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982050 0.000000 0.982011 1.558186 0.000000 4.694077 4.532245 4.029645 0.000000 4.004941 3.910366 3.914388 3.157238 0.000000 3.415298 3.474784 3.462020 3.775254 0.989913 0.000000 2.722672 3.104102 3.085556 5.047103 2.711403 1.727438 0.000000 1.734537 2.203186 2.175134 4.786225 3.010797 2.143626 0.990289 0.000000 4.890613 4.832085 4.819375 3.736807 0.965212 1.566647 3.193028 3.709905 0.000000 3.146670 3.738899 3.350482 5.342247 3.201574 2.253854 0.965231 1.553685 3.564782 0.000000 4.303869 4.328100 3.609270 0.965187 2.754525 3.228274 4.404430 4.204699 3.327617 4.573118 0.000000 4.029933 4.010592 3.523147 1.545848 1.772861 2.321112 3.683904 3.623271 2.377404 3.947884 0.983195 0.000000 2.780632 1.799167 3.186821 4.760976 4.293067 4.165677 4.277550 3.602148 5.164768 5.101761 4.891844 4.527913 0.000000 3.239387 2.304089 3.442594 4.717385 4.869432 4.850073 5.063039 4.323380 5.766231 5.827778 4.984368 4.793811 0.965012 0.000000 3.183690 2.274852 3.471121 4.215097 3.600346 3.645791 4.121368 3.617127 4.422063 4.984721 4.404656 3.943709 0.985031 1.548894 0.000000 2.779317 3.191644 1.798507 3.221463 4.284417 4.113814 4.217397 3.536219 5.109213 4.237532 2.756082 3.151077 4.451064 4.441713 4.540742 0.000000 3.248622 3.496250 2.307476 3.410444 4.977354 4.897907 5.055267 4.302613 5.832620 5.147619 3.190379 3.728342 4.531007 4.315523 4.701864 0.965001 0.000000 3.164203 3.410199 2.258020 2.278316 3.605797 3.626903 4.123676 3.594626 4.391051 4.205570 1.773131 2.251901 4.427822 4.447743 4.302868 0.984975 1.549227 0.000000 4.346453 3.639409 4.462652 3.706840 2.751654 3.210596 4.331579 4.185031 3.334987 5.169017 3.983551 3.347521 2.752081 3.167685 1.767872 5.154858 5.439456 4.593810 0.000000 4.069217 3.551222 4.126479 3.312675 1.772226 2.298217 3.615152 3.604403 2.376510 4.388968 3.390301 2.606797 3.159878 3.680080 2.252961 4.743852 5.179350 4.120527 0.983222 0.000000 4.941788 4.219840 5.195078 4.602437 3.197783 3.595611 4.633954 4.611969 3.592549 5.519746 4.844977 4.126683 3.203339 3.721744 2.277096 6.033256 6.354489 5.494873 0.965133 1.547463 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7158,1.9646,.5689;-.0971,1.9819,.018;1.3763,1.4749,.0319;.8429,-1.9795,-1.9733;-.5963,-1.8102,.8317;-.3331,-1.1447,1.5156;.1206,.1756,2.5331;.3632,.8542,1.854;-.8262,-2.6172,1.3086;.9431,-.0238,2.9971;1.3249,-1.9391,-1.138;.6296,-1.9353,-.4429;-1.6184,1.9633,-.9422;-1.4138,2.1616,-1.8642;-1.9252,1.0272,-.9419;2.5841,.4983,-.8748;2.7028,.871,-1.757;2.1435,-.3708,-1.0186;-2.4383,-.6626,-.8599;-1.8325,-1.1068,-.2256;-3.3114,-.7115,-.4516; 1.0402238 0.9530806 0.8395569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359589251986 -535.359589251985 0.000000000001 -535.359589252 2 5.335125389151e+02 -2.020629776455e+03 5.745415191247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT65.500S Mon Apr 24 18:35:23 2023 -19.13117 -19.12412 -19.12390 -19.12226 -19.12173 -19.12151 -19.10956 -1.02757 -1.01653 -1.01478 -1.01229 -1.00302 -0.99963 -0.98934 -0.54317 -0.53410 -0.53228 -0.52980 -0.52796 -0.52708 -0.52222 -0.43198 -0.42371 -0.41553 -0.39839 -0.39118 -0.38709 -0.37400 -0.33129 -0.32446 -0.32434 -0.32299 -0.32050 -0.31811 -0.31297 0.00495 0.04685 0.04852 0.05232 0.08328 0.08711 0.10587 0.11337 0.11567 0.13328 0.14018 0.14647 0.14889 0.15087 0.16156 0.16516 0.17250 0.18224 0.18675 0.20449 0.21178 0.21638 0.22605 0.23430 0.23615 0.24509 0.25194 0.26173 0.27051 0.27593 0.27926 0.28243 0.28991 0.29683 0.30335 0.31763 0.35490 0.36262 0.39357 0.43541 0.44159 0.45546 0.49147 0.50154 0.51090 0.52575 0.55480 0.56301 0.57418 0.58557 0.59587 0.61331 0.62000 0.63128 0.65003 0.66196 0.93684 0.95097 0.96878 0.97359 0.97935 0.98913 0.99814 1.00861 1.01196 1.02783 1.03641 1.05499 1.06200 1.07872 1.08365 1.08513 1.09677 1.10473 1.11229 1.11450 1.11831 1.21090 1.23012 1.25842 1.26470 1.27812 1.29376 1.29700 1.30257 1.32355 1.33131 1.34506 1.34899 1.36625 1.38576 1.39554 1.41278 1.41843 1.44294 1.45254 1.48308 1.51788 1.58816 1.59860 1.61123 1.62909 1.63376 1.64540 1.66642 1.68794 1.73089 1.73623 1.76163 1.78161 1.80611 1.82931 2.01976 2.02262 2.03120 2.03459 2.04261 2.05694 2.25308 2.28422 2.29646 2.30985 2.32912 2.35701 2.39742 2.42269 2.56560 2.57356 2.58619 2.59587 2.60783 2.62141 2.70097 2.70810 2.70932 2.75017 2.77061 2.78221 2.79222 2.82831 3.06720 3.07106 3.08786 3.08949 3.10217 3.10871 3.11370 3.12061 3.13427 3.14275 3.15552 3.16371 3.17879 3.18252 3.28648 3.30203 3.30796 3.31598 3.32120 3.33653 3.34786 3.67874 3.68165 3.70170 3.70949 3.72472 3.73309 3.74731 3.89348 3.90482 3.90895 3.91217 3.91652 3.92686 3.94048 4.98770 4.99444 5.00133 5.01359 5.01640 5.03333 5.03989 5.36784 5.38058 5.39950 5.40065 5.41596 5.44367 5.47163 5.64279 5.65092 5.66204 5.67031 5.67589 5.68978 5.74853 49.87192 49.87469 49.88777 49.90965 49.91114 49.94269 49.95214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.817802 0.414078 0.412435 0.310275 -0.756468 0.431807 -0.748769 0.421510 0.337915 0.316574 -0.725730 0.414606 -0.741054 0.312353 0.424290 -0.750776 0.316452 0.431127 -0.750009 0.424959 0.322228 -0.00000 -2.2482 -4.8289 -2.4615 5.8678 -50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852 -3.9916 -6.2701 10.2617 7.7069 -1.6015 -13.1852 -51.4546 -41.8429 -25.1734 -14.9898 -7.3219 4.5837 28.5068 -5.5312 -3.4539 -0.0872 -745.7752 -715.4192 -443.5446 64.8408 -24.9738 56.7565 -79.8598 22.6423 -51.0031 -283.4551 -180.1209 -150.5268 -37.5771 -14.5400 -2.7934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF106water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595893 RMSD=8.428e-09 Dipole=1.3457462,0.0815421,1.8739927 Quadrupole=4.3516204,-5.7577345,1.4061141,1.867129,-8.1992463,-8.7733621 PG=C01 [X(H14O7)] 0 -0.9137568571 -0.0988637711 -1.9683222248 0 -0.0939117675 -0.6327217173 -1.8830496656 0 -0.6453959827 0.8174447273 -1.7387413618 0 1.6115046859 2.0120888146 1.3785111719 0 -0.4251110027 -0.3188657233 2.0006041194 0 -1.1958641659 -0.511841356 1.4101576203 0 -2.3859482791 -0.8349914733 0.2004818346 0 -1.8947608224 -0.564214033 -0.6156591088 0 -0.7274711375 -0.4706589555 2.9045790026 0 -3.1188401891 -0.2111458398 0.2736710531 0 0.6541264847 2.1333132526 1.3607042698 0 0.2824037793 1.2640247742 1.6305793424 0 1.3784726623 -1.6430604828 -1.6632761065 0 2.1364342668 -1.1867551689 -2.0486700221 0 1.5521620106 -1.6579347821 -0.6937937354 0 -0.2190130679 2.4887116411 -1.2291426002 0 0.5251414127 2.8059146084 -1.7553013531 0 0.1350649025 2.3872477044 -0.3156271264 0 1.7751086777 -1.6774040729 1.0598563401 0 0.9837058482 -1.2398571079 1.4458098775 0 1.7391698138 -2.5885767019 1.3760130261 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 377.2229984075 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162354099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982050 0.000000 0.982011 1.558186 0.000000 4.694077 4.532245 4.029645 0.000000 4.004941 3.910366 3.914388 3.157238 0.000000 3.415298 3.474784 3.462020 3.775254 0.989913 0.000000 2.722672 3.104102 3.085556 5.047103 2.711403 1.727438 0.000000 1.734537 2.203186 2.175134 4.786225 3.010797 2.143626 0.990289 0.000000 4.890613 4.832085 4.819375 3.736807 0.965212 1.566647 3.193028 3.709905 0.000000 3.146670 3.738899 3.350482 5.342247 3.201574 2.253854 0.965231 1.553685 3.564782 0.000000 4.303869 4.328100 3.609270 0.965187 2.754525 3.228274 4.404430 4.204699 3.327617 4.573118 0.000000 4.029933 4.010592 3.523147 1.545848 1.772861 2.321112 3.683904 3.623271 2.377404 3.947884 0.983195 0.000000 2.780632 1.799167 3.186821 4.760976 4.293067 4.165677 4.277550 3.602148 5.164768 5.101761 4.891844 4.527913 0.000000 3.239387 2.304089 3.442594 4.717385 4.869432 4.850073 5.063039 4.323380 5.766231 5.827778 4.984368 4.793811 0.965012 0.000000 3.183690 2.274852 3.471121 4.215097 3.600346 3.645791 4.121368 3.617127 4.422063 4.984721 4.404656 3.943709 0.985031 1.548894 0.000000 2.779317 3.191644 1.798507 3.221463 4.284417 4.113814 4.217397 3.536219 5.109213 4.237532 2.756082 3.151077 4.451064 4.441713 4.540742 0.000000 3.248622 3.496250 2.307476 3.410444 4.977354 4.897907 5.055267 4.302613 5.832620 5.147619 3.190379 3.728342 4.531007 4.315523 4.701864 0.965001 0.000000 3.164203 3.410199 2.258020 2.278316 3.605797 3.626903 4.123676 3.594626 4.391051 4.205570 1.773131 2.251901 4.427822 4.447743 4.302868 0.984975 1.549227 0.000000 4.346453 3.639409 4.462652 3.706840 2.751654 3.210596 4.331579 4.185031 3.334987 5.169017 3.983551 3.347521 2.752081 3.167685 1.767872 5.154858 5.439456 4.593810 0.000000 4.069217 3.551222 4.126479 3.312675 1.772226 2.298217 3.615152 3.604403 2.376510 4.388968 3.390301 2.606797 3.159878 3.680080 2.252961 4.743852 5.179350 4.120527 0.983222 0.000000 4.941788 4.219840 5.195078 4.602437 3.197783 3.595611 4.633954 4.611969 3.592549 5.519746 4.844977 4.126683 3.203339 3.721744 2.277096 6.033256 6.354489 5.494873 0.965133 1.547463 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7158,1.9646,.5689;-.0971,1.9819,.018;1.3763,1.4749,.0319;.8429,-1.9795,-1.9733;-.5963,-1.8102,.8317;-.3331,-1.1447,1.5156;.1206,.1756,2.5331;.3632,.8542,1.854;-.8262,-2.6172,1.3086;.9431,-.0238,2.9971;1.3249,-1.9391,-1.138;.6296,-1.9353,-.4429;-1.6184,1.9633,-.9422;-1.4138,2.1616,-1.8642;-1.9252,1.0272,-.9419;2.5841,.4983,-.8748;2.7028,.871,-1.757;2.1435,-.3708,-1.0186;-2.4383,-.6626,-.8599;-1.8325,-1.1068,-.2256;-3.3114,-.7115,-.4516; 1.0402238 0.9530806 0.8395569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.83D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.359589251986 -535.359589251981 0.000000000005 -535.359589252 2 5.335125389151e+02 -2.020629776455e+03 5.745415191247e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7842 159.28 0.0399 0.000 35 36 0.69211 -535.073525441 2 Singlet-A 7.8780 157.38 0.0354 0.000 31 36 0.10585 34 36 0.67076 34 37 0.12350 3 Singlet-A 7.9435 156.08 0.0735 0.000 32 36 -0.10733 33 36 0.66066 33 38 0.13587 4 Singlet-A 8.0002 154.98 0.0396 0.000 30 36 -0.25017 31 36 -0.15414 32 36 0.60856 5 Singlet-A 8.0094 154.80 0.0057 0.000 31 36 0.64542 32 36 0.14358 33 36 0.10605 34 36 -0.10551 6 Singlet-A 8.0319 154.36 0.1065 0.000 29 36 0.13208 30 36 0.62203 32 36 0.24288 7 Singlet-A 8.2059 151.09 0.2044 0.000 29 36 0.66852 30 36 -0.11542 8 Singlet-A 8.9542 138.46 0.0173 0.000 33 37 0.22255 34 36 -0.15246 34 37 0.50764 34 38 0.14810 34 40 0.11255 35 37 -0.20040 35 38 -0.17654 9 Singlet-A 8.9708 138.21 0.0155 0.000 32 39 0.15221 33 36 -0.10578 33 38 0.24915 34 37 0.13419 35 37 -0.16718 35 38 0.46861 35 39 -0.27618 10 Singlet-A 9.0112 137.59 0.0327 0.000 32 38 0.19236 33 36 -0.14386 33 38 0.41771 34 37 0.11380 34 38 -0.17145 35 37 0.19466 35 39 0.32758 11 Singlet-A 9.0379 137.18 0.0069 0.000 32 38 -0.11844 33 37 0.10923 33 38 -0.12885 34 37 0.19117 35 37 0.57751 35 38 0.18706 12 Singlet-A 9.0902 136.39 0.0068 0.000 33 38 -0.20626 34 38 0.15657 35 37 -0.18164 35 38 0.41380 35 39 0.40222 13 Singlet-A 9.1225 135.91 0.0275 0.000 30 36 0.13451 30 37 0.43339 30 38 -0.13896 30 40 -0.13606 31 37 -0.20532 32 37 -0.33955 32 38 0.11914 14 Singlet-A 9.1579 135.38 0.0073 0.000 30 38 -0.15224 30 39 0.16721 31 36 0.10010 31 37 -0.30099 31 39 0.19348 32 36 -0.10195 32 38 -0.19200 32 39 0.11158 34 39 0.37489 35 39 0.23151 15 Singlet-A 9.1733 135.16 0.0683 0.000 30 38 -0.15632 31 36 -0.10144 31 37 0.20118 31 39 -0.21520 32 38 -0.23367 32 39 0.30202 33 39 -0.14509 34 38 -0.24473 34 39 -0.13328 35 39 0.23283 16 Singlet-A 9.2484 134.06 0.0253 0.000 29 38 -0.19385 30 37 -0.24904 30 38 -0.22061 31 37 -0.22715 31 38 -0.12450 33 37 0.31724 34 37 -0.22759 34 39 -0.23368 17 Singlet-A 9.2659 133.81 0.0137 0.000 28 36 -0.16498 29 37 0.12377 29 38 0.13838 30 37 0.15326 30 38 0.28888 32 37 0.11479 33 37 0.45535 33 38 0.12578 33 39 0.10925 34 37 -0.17423 18 Singlet-A 9.3020 133.29 0.0138 0.000 29 37 -0.12864 29 38 -0.13557 30 38 -0.19955 31 37 0.40123 31 38 0.13975 32 37 -0.17505 33 37 0.17004 33 38 0.16317 34 38 0.23939 34 39 0.23910 19 Singlet-A 9.3134 133.13 0.0010 0.000 30 39 0.10276 32 39 0.13774 33 37 -0.19368 33 38 0.22566 34 37 -0.12279 34 38 0.48392 34 39 -0.26494 20 Singlet-A 9.3322 132.86 0.0118 0.000 28 36 -0.12292 30 37 0.10630 30 38 -0.30679 31 38 0.14359 32 37 0.39761 32 38 0.36775 32 39 0.13898 PT1729.900S Mon Apr 24 18:39:02 2023 -19.13117 -19.12412 -19.12390 -19.12226 -19.12173 -19.12151 -19.10956 -1.02757 -1.01653 -1.01478 -1.01229 -1.00302 -0.99963 -0.98934 -0.54317 -0.53410 -0.53228 -0.52980 -0.52796 -0.52708 -0.52222 -0.43198 -0.42371 -0.41553 -0.39839 -0.39118 -0.38709 -0.37400 -0.33129 -0.32446 -0.32434 -0.32299 -0.32050 -0.31811 -0.31297 0.00495 0.04685 0.04852 0.05232 0.08328 0.08711 0.10587 0.11337 0.11567 0.13328 0.14018 0.14647 0.14889 0.15087 0.16156 0.16516 0.17250 0.18224 0.18675 0.20449 0.21178 0.21638 0.22605 0.23430 0.23615 0.24509 0.25194 0.26173 0.27051 0.27593 0.27926 0.28243 0.28991 0.29683 0.30335 0.31763 0.35490 0.36262 0.39357 0.43541 0.44159 0.45546 0.49147 0.50154 0.51090 0.52575 0.55480 0.56301 0.57418 0.58557 0.59587 0.61331 0.62000 0.63128 0.65003 0.66196 0.93684 0.95097 0.96878 0.97359 0.97935 0.98913 0.99814 1.00861 1.01196 1.02783 1.03641 1.05499 1.06200 1.07872 1.08365 1.08513 1.09677 1.10473 1.11229 1.11450 1.11831 1.21090 1.23012 1.25842 1.26470 1.27812 1.29376 1.29700 1.30257 1.32355 1.33131 1.34506 1.34899 1.36625 1.38576 1.39554 1.41278 1.41843 1.44294 1.45254 1.48308 1.51788 1.58816 1.59860 1.61123 1.62909 1.63376 1.64540 1.66642 1.68794 1.73089 1.73623 1.76163 1.78161 1.80611 1.82931 2.01976 2.02262 2.03120 2.03459 2.04261 2.05694 2.25308 2.28422 2.29646 2.30985 2.32912 2.35701 2.39742 2.42269 2.56560 2.57356 2.58619 2.59587 2.60783 2.62141 2.70097 2.70810 2.70932 2.75017 2.77061 2.78221 2.79222 2.82831 3.06720 3.07106 3.08786 3.08949 3.10217 3.10871 3.11370 3.12061 3.13427 3.14275 3.15552 3.16371 3.17879 3.18252 3.28648 3.30203 3.30796 3.31598 3.32120 3.33653 3.34786 3.67874 3.68165 3.70170 3.70949 3.72472 3.73309 3.74731 3.89348 3.90482 3.90895 3.91217 3.91652 3.92686 3.94048 4.98770 4.99444 5.00133 5.01359 5.01640 5.03333 5.03989 5.36784 5.38058 5.39950 5.40065 5.41596 5.44367 5.47163 5.64279 5.65092 5.66204 5.67031 5.67589 5.68978 5.74853 49.87192 49.87469 49.88777 49.90965 49.91114 49.94269 49.95214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.817802 0.414078 0.412435 0.310275 -0.756468 0.431807 -0.748769 0.421510 0.337915 0.316574 -0.725730 0.414606 -0.741054 0.312353 0.424290 -0.750776 0.316452 0.431127 -0.750009 0.424959 0.322228 -0.00000 -2.2482 -4.8289 -2.4615 5.8678 -50.4140 -52.6926 -36.1607 7.7069 -1.6015 -13.1852 -3.9916 -6.2701 10.2617 7.7069 -1.6015 -13.1852 -51.4546 -41.8429 -25.1734 -14.9898 -7.3219 4.5837 28.5068 -5.5312 -3.4539 -0.0872 -745.7752 -715.4192 -443.5446 64.8408 -24.9738 56.7565 -79.8598 22.6423 -51.0031 -283.4551 -180.1209 -150.5268 -37.5771 -14.5400 -2.7934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronicspectrum 7H2O-solo/ CONF106 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3595893 RMSD=8.428e-09 PG=C01 [X(H14O7)] 0 -0.9137568571 -0.0988637711 -1.9683222248 0 -0.0939117675 -0.6327217173 -1.8830496656 0 -0.6453959827 0.8174447273 -1.7387413618 0 1.6115046859 2.0120888146 1.3785111719 0 -0.4251110027 -0.3188657233 2.0006041194 0 -1.1958641659 -0.511841356 1.4101576203 0 -2.3859482791 -0.8349914733 0.2004818346 0 -1.8947608224 -0.564214033 -0.6156591088 0 -0.7274711375 -0.4706589555 2.9045790026 0 -3.1188401891 -0.2111458398 0.2736710531 0 0.6541264847 2.1333132526 1.3607042698 0 0.2824037793 1.2640247742 1.6305793424 0 1.3784726623 -1.6430604828 -1.6632761065 0 2.1364342668 -1.1867551689 -2.0486700221 0 1.5521620106 -1.6579347821 -0.6937937354 0 -0.2190130679 2.4887116411 -1.2291426002 0 0.5251414127 2.8059146084 -1.7553013531 0 0.1350649025 2.3872477044 -0.3156271264 0 1.7751086777 -1.6774040729 1.0598563401 0 0.9837058482 -1.2398571079 1.4458098775 0 1.7391698138 -2.5885767019 1.3760130261 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.9138,-.0989,-1.9683;-.0939,-.6327,-1.883;-.6454,.8174,-1.7387;1.6115,2.0121,1.3785;-.4251,-.3189,2.0006;-1.1959,-.5118,1.4102;-2.3859,-.835,.2005;-1.8948,-.5642,-.6157;-.7275,-.4707,2.9046;-3.1188,-.2111,.2737;.6541,2.1333,1.3607;.2824,1.264,1.6306;1.3785,-1.6431,-1.6633;2.1364,-1.1868,-2.0487;1.5522,-1.6579,-.6938;-.219,2.4887,-1.2291;.5251,2.8059,-1.7553;.1351,2.3872,-.3156;1.7751,-1.6774,1.0599;.9837,-1.2399,1.4458;1.7392,-2.5886,1.376; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF106 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 377.2229984075 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0162354099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982050 0.000000 0.982011 1.558186 0.000000 4.694077 4.532245 4.029645 0.000000 4.004941 3.910366 3.914388 3.157238 0.000000 3.415298 3.474784 3.462020 3.775254 0.989913 0.000000 2.722672 3.104102 3.085556 5.047103 2.711403 1.727438 0.000000 1.734537 2.203186 2.175134 4.786225 3.010797 2.143626 0.990289 0.000000 4.890613 4.832085 4.819375 3.736807 0.965212 1.566647 3.193028 3.709905 0.000000 3.146670 3.738899 3.350482 5.342247 3.201574 2.253854 0.965231 1.553685 3.564782 0.000000 4.303869 4.328100 3.609270 0.965187 2.754525 3.228274 4.404430 4.204699 3.327617 4.573118 0.000000 4.029933 4.010592 3.523147 1.545848 1.772861 2.321112 3.683904 3.623271 2.377404 3.947884 0.983195 0.000000 2.780632 1.799167 3.186821 4.760976 4.293067 4.165677 4.277550 3.602148 5.164768 5.101761 4.891844 4.527913 0.000000 3.239387 2.304089 3.442594 4.717385 4.869432 4.850073 5.063039 4.323380 5.766231 5.827778 4.984368 4.793811 0.965012 0.000000 3.183690 2.274852 3.471121 4.215097 3.600346 3.645791 4.121368 3.617127 4.422063 4.984721 4.404656 3.943709 0.985031 1.548894 0.000000 2.779317 3.191644 1.798507 3.221463 4.284417 4.113814 4.217397 3.536219 5.109213 4.237532 2.756082 3.151077 4.451064 4.441713 4.540742 0.000000 3.248622 3.496250 2.307476 3.410444 4.977354 4.897907 5.055267 4.302613 5.832620 5.147619 3.190379 3.728342 4.531007 4.315523 4.701864 0.965001 0.000000 3.164203 3.410199 2.258020 2.278316 3.605797 3.626903 4.123676 3.594626 4.391051 4.205570 1.773131 2.251901 4.427822 4.447743 4.302868 0.984975 1.549227 0.000000 4.346453 3.639409 4.462652 3.706840 2.751654 3.210596 4.331579 4.185031 3.334987 5.169017 3.983551 3.347521 2.752081 3.167685 1.767872 5.154858 5.439456 4.593810 0.000000 4.069217 3.551222 4.126479 3.312675 1.772226 2.298217 3.615152 3.604403 2.376510 4.388968 3.390301 2.606797 3.159878 3.680080 2.252961 4.743852 5.179350 4.120527 0.983222 0.000000 4.941788 4.219840 5.195078 4.602437 3.197783 3.595611 4.633954 4.611969 3.592549 5.519746 4.844977 4.126683 3.203339 3.721744 2.277096 6.033256 6.354489 5.494873 0.965133 1.547463 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.7158,1.9646,.5689;-.0971,1.9819,.018;1.3763,1.4749,.0319;.8429,-1.9795,-1.9733;-.5963,-1.8102,.8317;-.3331,-1.1447,1.5156;.1206,.1756,2.5331;.3632,.8542,1.854;-.8262,-2.6172,1.3086;.9431,-.0238,2.9971;1.3249,-1.9391,-1.138;.6296,-1.9353,-.4429;-1.6184,1.9633,-.9422;-1.4138,2.1616,-1.8642;-1.9252,1.0272,-.9419;2.5841,.4983,-.8748;2.7028,.871,-1.757;2.1435,-.3708,-1.0186;-2.4383,-.6626,-.8599;-1.8325,-1.1068,-.2256;-3.3114,-.7115,-.4516; 1.0402238 0.9530806 0.8395569 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.61D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.365142384832 -535.378406625138 -0.013264240306 -535.378465337870 -0.000058712732 -535.378476981651 -0.000011643781 -535.378483526036 -0.000006544384 -535.378483568567 -0.000000042532 -535.378483579877 -0.000000011310 -535.378483580092 -0.000000000215 -535.378483580 8 5.334676182699e+02 -2.020749903884e+03 5.746876728709e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT475.600S Mon Apr 24 18:40:02 2023 -19.13085 -19.12396 -19.12379 -19.12204 -19.12151 -19.12128 -19.10934 -1.02672 -1.01553 -1.01379 -1.01126 -1.00195 -0.99861 -0.98825 -0.54217 -0.53306 -0.53120 -0.52868 -0.52688 -0.52596 -0.52119 -0.43197 -0.42380 -0.41573 -0.39860 -0.39142 -0.38739 -0.37430 -0.33150 -0.32477 -0.32458 -0.32322 -0.32076 -0.31832 -0.31322 0.00389 0.04533 0.04685 0.05091 0.08142 0.08537 0.10457 0.11252 0.11437 0.13161 0.13929 0.14552 0.14815 0.14971 0.16015 0.16312 0.17059 0.18050 0.18464 0.20024 0.20900 0.21404 0.22332 0.23090 0.23364 0.24134 0.24596 0.25809 0.26435 0.27234 0.27535 0.27971 0.28609 0.29350 0.30000 0.31117 0.34118 0.35116 0.37842 0.42059 0.42762 0.43908 0.47274 0.48235 0.49087 0.50146 0.51190 0.52784 0.53341 0.54208 0.55492 0.56255 0.56360 0.57952 0.58412 0.59634 0.60519 0.61404 0.63879 0.64402 0.65318 0.67037 0.68919 0.70755 0.70949 0.71927 0.75000 0.77614 0.78562 0.80889 0.81590 0.81952 0.82715 0.83700 0.84618 0.85545 0.86117 0.86817 0.88043 0.88559 0.89225 0.90163 0.91885 0.93007 0.93792 0.94877 0.95702 0.95790 0.97216 0.98040 1.00894 1.01413 1.01707 1.02513 1.04141 1.04932 1.05296 1.06877 1.07129 1.07567 1.08783 1.09504 1.09872 1.10648 1.12215 1.12271 1.13516 1.14291 1.15225 1.17023 1.20357 1.21047 1.21696 1.21894 1.24096 1.25236 1.26742 1.28899 1.28935 1.30183 1.33873 1.35266 1.36896 1.37259 1.38879 1.39203 1.43033 1.43799 1.48018 1.49911 1.51901 1.54004 1.55012 1.55196 1.56519 1.57702 1.58564 1.59852 1.60114 1.61188 1.63427 1.63949 1.69688 1.72916 1.74819 1.77353 1.80728 1.82604 1.87884 1.89423 1.91653 2.00983 2.05211 2.15742 2.20826 2.20960 2.22314 2.23680 2.26437 2.30897 2.31510 2.68191 2.68960 2.71713 2.72746 2.73088 2.76447 2.78001 2.79470 2.79982 2.83080 2.83916 2.88332 2.90744 2.93456 3.08157 3.08572 3.11719 3.13439 3.14313 3.15540 3.17152 3.17737 3.21173 3.25153 3.26480 3.27428 3.28763 3.30810 3.32410 3.32752 3.34719 3.35264 3.36454 3.38870 3.41791 3.42866 3.43648 3.44545 3.45347 3.46941 3.47853 3.48354 3.50292 3.51672 3.55039 3.57678 3.58869 3.59273 3.64035 3.77461 3.78173 3.83368 3.84447 3.86988 3.88227 3.92338 4.00383 4.00642 4.02176 4.03363 4.03910 4.03973 4.11707 4.13550 4.15170 4.17190 4.21662 4.21931 4.24794 4.28397 4.29647 4.31216 4.32782 4.34010 4.35218 4.35771 4.40319 4.62693 4.63578 4.64644 4.65063 4.65628 4.66120 4.75165 4.82111 4.83694 4.84705 4.85993 4.87744 4.88593 4.89445 5.03873 5.04136 5.04514 5.05899 5.06466 5.08328 5.13581 5.13867 5.14402 5.15014 5.16796 5.19923 5.21555 5.26971 5.27727 5.28319 5.29151 5.29598 5.32092 5.32932 5.34216 5.35562 5.37452 5.38419 5.39553 5.40898 5.41561 5.42149 5.44220 5.44268 5.45448 5.46139 5.46582 5.48718 5.57166 5.57398 5.58011 5.58216 5.58578 5.59494 5.59574 5.61317 5.64634 5.66371 5.67760 5.69967 5.70001 5.72772 5.74212 5.77658 5.78662 5.81578 5.85818 5.90907 5.93838 5.96128 6.91804 6.93065 6.94307 6.97808 6.98168 6.99115 6.99678 7.00503 7.01483 7.01565 7.04025 7.07604 7.10141 7.14217 14.38005 14.38361 14.38499 14.38684 14.38887 14.39026 14.39477 14.39990 14.40366 14.40513 14.41588 14.42207 14.42653 14.43235 14.43637 14.44323 14.44758 14.45545 14.46672 14.47690 14.49635 14.66438 14.66566 14.66980 14.67133 14.67296 14.67566 14.70014 15.05040 15.05775 15.06601 15.06655 15.06817 15.06978 15.07412 50.00042 50.00484 50.00734 50.02166 50.02793 50.04959 50.07671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.916552 0.463776 0.468751 0.293545 -0.770909 0.494866 -0.821479 0.511572 0.296116 0.295038 -0.782117 0.480396 -0.785080 0.294057 0.492093 -0.792810 0.292851 0.497373 -0.808107 0.494679 0.301941 -0.00000 -2.1700 -4.6850 -2.3010 5.6527 -49.7350 -51.9328 -36.0098 7.3815 -1.5391 -12.7114 -3.8425 -6.0402 9.8827 7.3815 -1.5391 -12.7114 -49.2370 -40.1020 -24.1180 -14.4583 -6.9616 4.5932 27.3364 -5.5567 -3.0317 -0.0564 -738.7158 -707.5327 -440.2955 63.1921 -23.8251 53.5640 -77.6095 21.7613 -49.8532 -279.7404 -179.9094 -150.3568 -35.9715 -14.6290 -2.4969 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF106 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3784836 RMSD=8.207e-09 Dipole=1.2723956,0.0708192,1.8225991 Quadrupole=4.1903512,-5.5326956,1.3423444,1.7917294,-7.9162073,-8.4283244 PG=C01 [X(H14O7)] 0 -0.9137568571 -0.0988637711 -1.9683222248 0 -0.0939117675 -0.6327217173 -1.8830496656 0 -0.6453959827 0.8174447273 -1.7387413618 0 1.6115046859 2.0120888146 1.3785111719 0 -0.4251110027 -0.3188657233 2.0006041194 0 -1.1958641659 -0.511841356 1.4101576203 0 -2.3859482791 -0.8349914733 0.2004818346 0 -1.8947608224 -0.564214033 -0.6156591088 0 -0.7274711375 -0.4706589555 2.9045790026 0 -3.1188401891 -0.2111458398 0.2736710531 0 0.6541264847 2.1333132526 1.3607042698 0 0.2824037793 1.2640247742 1.6305793424 0 1.3784726623 -1.6430604828 -1.6632761065 0 2.1364342668 -1.1867551689 -2.0486700221 0 1.5521620106 -1.6579347821 -0.6937937354 0 -0.2190130679 2.4887116411 -1.2291426002 0 0.5251414127 2.8059146084 -1.7553013531 0 0.1350649025 2.3872477044 -0.3156271264 0 1.7751086777 -1.6774040729 1.0598563401 0 0.9837058482 -1.2398571079 1.4458098775 0 1.7391698138 -2.5885767019 1.3760130261