Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF107 gas 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 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:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.676,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5137,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071405/Gau-21732.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071405/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF107 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF107 gas 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 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 1.0022 0.958 1.6014 1.5933 0.9581 1.002 0.9586 1.9005 1.7906 1.5886 0.9588 0.999 0.979 1.7861 1.7779 0.961 0.9712 0.9756 0.9576 1.8753 0.9794 0.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 5 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 13 18 21 21 20 21 21 106.0267 112.1534 117.0311 106.7612 118.3855 110.9784 119.1023 119.2174 80.9063 113.8974 107.5713 105.3366 105.7827 111.7225 103.2193 101.1964 110.1316 103.7257 163.4415 106.7377 102.8817 115.8015 107.2032 110.8164 104.6496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 6 10 12 17 20 21 2 6 10 12 17 20 21 19 7 7 13 16 19 19 19 7 7 13 16 19 19 5 4 12 1 1 5 7 5 4 12 1 1 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6036 173.811 173.5595 177.1123 166.8299 170.435 180.1226 183.2426 182.0095 187.2896 194.6693 181.3694 187.0199 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 10 10 9 9 15 15 17 17 6 9 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 12 14 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 15 15 15 16 16 16 16 16 16 13 13 13 13 19 19 19 19 15 15 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 13 13 13 18 21 18 21 18 21 14 15 14 15 2 21 2 21 5 5 2 20 2 20 -1.4079 -121.3517 -124.916 115.1402 -147.1601 99.5535 84.2541 -29.0324 -83.5349 160.1337 55.8071 -60.5243 145.6854 29.354 114.9069 -112.5649 5.903 86.6571 -37.5243 -42.2028 -166.3843 -158.0118 77.8067 -173.8122 -65.9985 -57.7474 50.0663 19.8652 134.0562 -91.0864 23.1046 -86.5743 21.0289 28.7765 -82.8394 -86.1883 162.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 383.2447922749 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= 3.73D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00159 0.00271 0.00316 0.00394 0.00499 0.00566 0.00664 0.00714 0.00957 0.01254 0.01367 0.01722 0.02030 0.02116 0.02277 0.02499 0.02538 0.02925 0.03083 0.04019 0.04499 0.04933 0.05041 0.05591 0.05966 0.06182 0.06658 0.06914 0.07401 0.07702 0.07921 0.08448 0.08659 0.09153 0.09710 0.09774 0.10399 0.10729 0.11952 0.12069 0.13059 0.14574 0.45486 0.46399 0.47392 0.48749 0.50078 0.51578 0.52345 0.52630 0.55147 0.55790 0.55845 0.55980 0.56074 0.59404 -6.97893171e-09 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 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 1.88191 1.81530 3.15683 3.13531 1.81488 1.88192 1.81773 3.73185 3.43205 3.13681 1.81699 1.87510 1.85468 3.45086 3.39038 1.82883 1.83701 1.85135 1.81675 3.61137 1.84867 1.83836 1.86619 1.94738 2.18856 1.85713 2.01947 1.96180 2.11099 2.12619 1.35775 2.07955 1.93017 1.84605 1.87065 2.26766 1.80349 1.76734 1.98799 1.78951 2.70658 1.87250 1.84549 2.11602 1.96239 1.95579 1.83204 3.05350 3.12368 3.00932 2.97499 3.07712 2.89888 2.95975 3.13621 3.20295 3.15200 3.39827 3.51867 3.04680 3.24606 0.21709 -2.01422 -2.07972 1.97216 -2.49113 1.75435 1.35359 -0.68412 -1.45231 2.69256 0.97471 -1.16360 2.47125 0.33293 1.93571 -2.06353 0.03007 1.81477 -0.54496 -0.53866 -2.89839 -2.53980 1.38365 3.00279 -1.42548 -0.85019 1.00473 0.57779 2.62334 -1.56581 0.47974 -1.66571 0.22800 0.48802 -1.57631 -1.62549 2.59337 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 0.00001 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 0.00001 0.00000 -0.00005 -0.00003 0.00000 -0.00001 -0.00000 0.00024 -0.00008 0.00007 0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00005 0.00003 -0.00001 0.00003 0.00016 0.00003 0.00001 0.00001 0.00009 -0.00002 0.00009 0.00014 0.00000 -0.00012 -0.00000 0.00003 -0.00002 0.00008 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00007 0.00002 -0.00001 -0.00006 -0.00002 -0.00026 0.00002 -0.00022 0.00003 -0.00002 0.00008 0.00003 0.00021 0.00005 0.00025 0.00009 0.00025 0.00008 -0.00016 -0.00014 -0.00012 -0.00006 -0.00006 -0.00004 -0.00004 -0.00009 -0.00009 -0.00015 -0.00009 -0.00003 0.00004 0.00014 0.00015 0.00008 0.00009 0.00005 0.00021 0.00002 -0.00008 0.00002 -0.00008 0.00002 0.00000 0.00001 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00004 0.00001 0.00001 -0.00001 0.00011 0.00012 0.00001 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00017 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00008 0.00001 -0.00011 -0.00000 0.00003 -0.00013 -0.00000 0.00006 0.00006 -0.00004 -0.00004 0.00004 0.00010 -0.00004 -0.00001 -0.00005 0.00001 0.00009 -0.00002 0.00016 -0.00008 -0.00021 0.00007 0.00006 0.00001 -0.00003 0.00016 0.00007 0.00003 0.00006 -0.00001 -0.00005 -0.00001 0.00014 0.00019 -0.00013 -0.00012 0.00006 0.00007 -0.00006 0.00005 -0.00011 0.00000 -0.00002 0.00010 -0.00006 -0.00010 -0.00011 -0.00009 -0.00008 -0.00002 -0.00002 -0.00007 -0.00006 0.00021 0.00019 0.00004 0.00002 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00005 0.00005 0.00006 -0.00008 -0.00006 0.00003 0.00000 -0.00004 -0.00011 0.00000 0.00001 0.00000 0.00024 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00008 0.00014 0.00001 -0.00000 0.00002 0.00001 0.00009 0.00000 0.00000 0.00000 -0.00017 -0.00006 0.00001 -0.00005 -0.00003 0.00002 -0.00005 0.00011 0.00016 -0.00008 0.00000 0.00004 -0.00004 -0.00002 0.00015 0.00020 -0.00004 -0.00016 0.00003 0.00013 -0.00007 0.00007 -0.00006 0.00001 0.00008 -0.00003 0.00019 -0.00009 -0.00020 0.00005 0.00006 0.00002 -0.00000 0.00013 0.00014 0.00005 0.00005 -0.00007 -0.00007 -0.00026 0.00016 -0.00003 -0.00009 -0.00013 0.00014 0.00010 0.00015 0.00010 0.00014 0.00009 0.00023 0.00018 -0.00022 -0.00024 -0.00023 -0.00015 -0.00014 -0.00006 -0.00006 -0.00015 -0.00015 0.00005 0.00010 0.00000 0.00005 0.00013 0.00011 0.00010 0.00008 0.00004 0.00026 0.00007 -0.00002 -0.00006 -0.00014 1.88194 1.81530 3.15679 3.13520 1.81488 1.88193 1.81773 3.73208 3.43203 3.13684 1.81699 1.87512 1.85467 3.45094 3.39053 1.82884 1.83701 1.85137 1.81676 3.61146 1.84868 1.83836 1.86619 1.94722 2.18850 1.85715 2.01942 1.96176 2.11101 2.12614 1.35786 2.07971 1.93009 1.84605 1.87069 2.26762 1.80346 1.76749 1.98819 1.78947 2.70641 1.87253 1.84562 2.11596 1.96246 1.95574 1.83205 3.05358 3.12366 3.00951 2.97490 3.07693 2.89893 2.95981 3.13623 3.20295 3.15213 3.39841 3.51872 3.04685 3.24599 0.21702 -2.01448 -2.07956 1.97212 -2.49123 1.75421 1.35373 -0.68401 -1.45216 2.69266 0.97486 -1.16351 2.47148 0.33311 1.93549 -2.06377 0.02984 1.81462 -0.54510 -0.53873 -2.89845 -2.53996 1.38351 3.00284 -1.42538 -0.85019 1.00478 0.57791 2.62344 -1.56571 0.47982 -1.66567 0.22826 0.48809 -1.57632 -1.62555 2.59323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000570 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.176798e-09 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 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 0.9959 0.9606 1.6705 1.6591 0.9604 0.9959 0.9619 1.9748 1.8162 1.6599 0.9615 0.9923 0.9815 1.8261 1.7941 0.9678 0.9721 0.9797 0.9614 1.9111 0.9783 0.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 5 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 13 18 21 21 20 21 21 106.9246 111.5769 125.3954 106.406 115.7069 112.4027 120.951 121.8218 77.7934 119.1492 110.5903 105.7709 107.1804 129.9274 103.3321 101.2613 113.9033 102.5316 155.0755 107.2863 105.7386 121.2391 112.4366 112.0588 104.9679 -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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 5 1 11 5 11 16 1 5 1 11 5 11 2 6 10 12 17 20 21 2 6 10 12 17 20 19 7 7 13 16 19 19 19 7 7 13 16 19 5 4 12 1 1 5 7 5 4 12 1 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.9525 -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 = 0.0 178.974 172.4214 170.4543 176.3063 166.0938 169.5812 179.6913 183.5155 180.5965 194.7066 201.6049 174.5689 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 2 2 3 3 3 3 10 10 9 9 15 15 17 17 6 9 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 12 14 17 17 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 15 15 15 16 16 16 16 16 16 13 13 13 13 19 19 19 19 15 15 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 13 13 13 18 21 18 21 18 21 14 15 14 15 2 21 2 21 5 5 2 20 2 12.4382 -115.4063 -119.1593 112.9962 -142.7315 100.5166 77.555 -39.1969 -83.2112 154.2726 55.847 -66.6691 141.5919 19.0758 110.908 -118.2317 1.723 103.9788 -31.2236 -30.8631 -166.0655 -145.52 79.2776 172.047 -81.6738 -48.7123 57.5669 33.1048 150.3061 -89.7141 27.4872 -95.4382 13.0634 27.9613 -90.3157 -93.1338 -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) -0.0169267696 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:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.6759,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5136,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; 0.000000 1.002175 0.000000 0.957972 1.565944 0.000000 4.069620 3.548648 4.892800 0.000000 4.089246 3.910658 4.799057 4.720365 0.000000 3.377345 3.414390 4.077777 4.660340 1.001993 0.000000 2.596436 3.094987 3.179623 4.983882 2.589584 1.588588 0.000000 2.977065 3.573781 3.620634 4.952298 3.118722 2.162613 0.958782 0.000000 4.892578 4.797728 5.551679 5.595586 0.958591 1.573809 3.024239 3.496614 0.000000 1.601421 2.186158 2.208323 4.542918 3.029808 2.116532 0.998961 1.556867 3.664771 0.000000 4.189929 3.481633 4.970194 0.958098 4.491458 4.587176 5.130808 5.265147 5.381066 4.683412 0.000000 4.425082 3.755562 5.267693 1.544897 3.816345 4.066830 4.865045 5.018679 4.644685 4.592735 0.979030 0.000000 5.144975 4.575642 6.001047 3.195931 2.844905 3.464169 4.724814 4.951270 3.439547 4.786204 2.748302 1.777924 0.000000 5.412461 4.728708 6.186598 3.710303 3.057245 3.798613 5.146169 5.520050 3.621663 5.151524 3.050220 2.179004 0.960999 0.000000 4.655449 4.211634 5.507744 3.515515 1.900474 2.535029 3.878546 4.144407 2.510542 4.057837 3.190837 2.300625 0.971211 1.519763 0.000000 4.322819 3.616685 4.779323 4.791602 2.745511 3.252977 4.366384 5.127585 3.363331 4.189153 4.109519 3.680273 3.224810 2.677707 2.935842 0.000000 4.062151 3.530928 4.607642 4.729400 1.790649 2.344170 3.596037 4.342192 2.408537 3.593275 4.192284 3.650066 2.953584 2.636101 2.396355 0.975644 0.000000 4.754335 4.105558 5.055397 5.698201 3.283340 3.747774 4.771803 5.619573 3.737665 4.608558 5.013739 4.629078 4.132939 3.535179 3.795818 0.957648 1.551491 0.000000 2.595151 1.593308 3.013945 3.221139 4.092597 3.980149 4.238871 4.781601 5.018928 3.503949 2.748669 3.060457 3.990788 3.888895 3.904258 2.834208 3.141077 3.401394 0.000000 3.031961 2.102600 3.625444 2.318395 4.173622 4.137006 4.505589 4.900825 5.123486 3.845369 1.786132 2.224530 3.459477 3.462722 3.554741 3.166855 3.418843 3.907883 0.979403 0.000000 3.069458 2.141481 3.497659 3.674106 3.540016 3.610561 4.172462 4.829567 4.414837 3.600358 3.062057 3.087170 3.593076 3.325120 3.452486 1.875323 2.298808 2.448933 0.972582 1.544978 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:-2.1565,1.546,-.0652;-1.2551,1.6621,.357;-2.7829,1.9582,.5309;1.4378,1.8879,-1.9431;-.3097,-2.102,-.124;-1.1632,-1.6633,-.4123;-2.5152,-.9207,-.792;-2.6749,-.8632,-1.7356;-.4713,-3.0469,-.1225;-2.4382,.0248,-.4789;1.8945,1.6808,-1.1267;2.0528,.7148,-1.1478;2.2062,-1.0423,-.9245;2.5726,-1.0864,-.0372;1.3275,-1.4454,-.8312;.8482,-.786,1.9892;.3443,-1.3249,1.3508;.5508,-1.043,2.8624;.186,1.7951,1.0235;.8342,1.8898,.2954;.4376,.9689,1.4707; 1.1830531 0.9887698 0.7829163 -19.14563 -19.13723 -19.13257 -19.13050 -19.12177 -19.11929 -19.10572 -1.04380 -1.02919 -1.02521 -1.02329 -1.01061 -1.00694 -0.98952 -0.56450 -0.55603 -0.54770 -0.54209 -0.53719 -0.53298 -0.52047 -0.45222 -0.43472 -0.42288 -0.40212 -0.38949 -0.38535 -0.36347 -0.34589 -0.33382 -0.33164 -0.32677 -0.32320 -0.31572 -0.30361 -0.00943 0.02835 0.03230 0.04063 0.05940 0.06802 0.10311 0.10667 0.11162 0.12024 0.12938 0.13606 0.14576 0.14907 0.16164 0.16732 0.17207 0.18529 0.18911 0.19551 0.20680 0.20822 0.21738 0.22756 0.24097 0.24463 0.24939 0.25935 0.26617 0.27453 0.28198 0.29138 0.29277 0.30702 0.31976 0.32438 0.33328 0.34951 0.35919 0.40856 0.43447 0.43717 0.48151 0.48846 0.50233 0.50909 0.53155 0.54822 0.55418 0.56774 0.57379 0.60303 0.61941 0.62504 0.64029 0.66049 0.90691 0.92384 0.94283 0.94624 0.96741 0.98666 0.99791 1.00758 1.01107 1.02030 1.02626 1.03905 1.04440 1.06050 1.07112 1.07447 1.08459 1.09630 1.10501 1.11344 1.12101 1.20607 1.20990 1.25738 1.26786 1.28132 1.29280 1.29412 1.30746 1.31613 1.33870 1.35112 1.36637 1.38987 1.39527 1.40888 1.42729 1.44870 1.45507 1.47798 1.49830 1.55485 1.57081 1.59818 1.60872 1.62313 1.63628 1.66288 1.68268 1.70886 1.72513 1.75497 1.76193 1.79994 1.81259 1.83420 2.00747 2.02042 2.02430 2.03173 2.03851 2.04031 2.21236 2.25232 2.29006 2.30046 2.32223 2.34397 2.37381 2.42350 2.50898 2.51281 2.52962 2.55133 2.56652 2.58355 2.67008 2.67745 2.69688 2.73981 2.75375 2.76412 2.79282 2.79521 3.06639 3.07695 3.09245 3.09468 3.10706 3.11954 3.13291 3.13581 3.14696 3.16769 3.17365 3.19921 3.20820 3.21461 3.28703 3.30815 3.30950 3.31325 3.32522 3.34675 3.36060 3.63624 3.68067 3.69715 3.70759 3.73354 3.74762 3.78436 3.88493 3.89384 3.89883 3.90393 3.92235 3.92969 3.94658 4.96153 4.97773 4.98340 4.98806 5.00541 5.01639 5.03943 5.32512 5.37016 5.38074 5.40215 5.42156 5.47016 5.47787 5.64640 5.67573 5.68424 5.69006 5.69753 5.70865 5.73046 49.86646 49.87680 49.89621 49.89956 49.91871 49.93387 49.96115 1-A. -2.6214 -3.1288 0.2746 4.0910 -52.2757 -45.2388 -38.6975 -3.3978 2.7579 -4.3268 -6.8717 0.1652 6.7065 -3.3978 2.7579 -4.3268 -19.8606 -39.3035 4.9522 -16.1863 7.7448 10.3616 -15.0002 -5.7311 -1.1832 -13.8935 -886.9023 -599.5013 -266.4188 -75.8217 39.1098 -9.6348 -17.5576 19.9059 -47.6091 -277.0053 -200.4526 -168.0839 22.5793 -4.6984 19.2684 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:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; 0.000000 0.995864 0.000000 0.960613 1.572101 0.000000 4.848484 4.213249 5.637182 0.000000 4.239152 4.061164 4.975116 5.187097 0.000000 3.523829 3.542724 4.270687 5.160864 0.995871 0.000000 2.657305 3.128793 3.336781 5.503114 2.654534 1.659930 0.000000 3.056286 3.603322 3.776714 5.474972 3.246842 2.287942 0.961509 0.000000 5.023487 4.938700 5.714758 6.043309 0.961900 1.567842 3.090389 3.626883 0.000000 1.670521 2.237402 2.360590 5.186961 3.126110 2.213245 0.992261 1.558106 3.743674 0.000000 4.519356 3.757848 5.278685 0.960394 4.666357 4.734708 5.242686 5.381502 5.554963 4.894998 0.000000 4.717959 4.003140 5.543940 1.562834 3.977620 4.187847 4.952871 5.120949 4.807523 4.775398 0.981454 0.000000 5.276872 4.655345 6.112220 3.307460 2.885602 3.471109 4.747999 5.052812 3.521055 4.859780 2.747019 1.794114 0.000000 5.297078 4.582810 6.039749 3.756567 2.981930 3.659563 5.001945 5.461882 3.630115 5.022850 3.002199 2.198541 0.967778 0.000000 4.851090 4.372900 5.704187 3.757055 1.974808 2.568612 3.933979 4.258743 2.603658 4.176225 3.255313 2.361609 0.972104 1.513220 0.000000 4.402189 3.717536 4.893756 4.966982 2.750524 3.270082 4.446623 5.211005 3.418167 4.290227 4.087471 3.641241 2.924024 2.185916 2.802653 0.000000 4.176726 3.670877 4.744602 5.096934 1.816165 2.380930 3.696140 4.470117 2.462922 3.711953 4.317023 3.762261 2.824480 2.332753 2.383622 0.979693 0.000000 4.950541 4.307340 5.301882 5.880275 3.347196 3.883367 5.029852 5.868698 3.848178 4.871490 4.977565 4.565749 3.784702 2.975089 3.657774 0.961382 1.563264 0.000000 2.652574 1.659134 3.104504 3.509287 4.154079 4.018488 4.240696 4.762810 5.094252 3.553488 2.782864 3.079236 3.843118 3.563704 3.881510 2.869724 3.220189 3.506086 0.000000 3.154220 2.224565 3.753977 2.551131 4.284527 4.204516 4.507540 4.881299 5.243218 3.912860 1.826114 2.263738 3.383248 3.258285 3.581787 3.216255 3.545540 3.989246 0.978275 0.000000 3.129309 2.216174 3.593321 3.894076 3.592703 3.649090 4.208706 4.851131 4.493435 3.675040 3.045630 3.061928 3.374156 2.916252 3.389172 1.911054 2.372259 2.545981 0.972819 1.547578 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:-2.297,1.5961,.1397;-1.3617,1.7165,.4599;-2.8687,2.0344,.7751;2.0081,2.008,-2.0523;-.3914,-2.1794,-.1512;-1.2081,-1.7011,-.4607;-2.5578,-.8377,-.8948;-2.7453,-.6994,-1.8277;-.5949,-3.1187,-.1914;-2.5398,.0665,-.4865;2.0337,1.6802,-1.15;2.1387,.7056,-1.1985;2.1845,-1.0365,-.7721;2.3238,-.9933,.1846;1.3228,-1.4814,-.8399;.9304,-.8521,1.8629;.3364,-1.4197,1.3292;.8682,-1.1511,2.7745;.2197,1.7769,.9582;.8409,1.9078,.2139;.5023,.9462,1.3783; 1.1879342 0.9547593 0.7422607 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= 4.71D-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 -1.03132285e+00 -1.23097664e+00 1.08050877e-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 -0.000566781 -0.000568956 -0.001072310 0.000494061 0.001029216 0.000540595 -0.001534492 0.003485290 0.000915093 -0.000092889 0.000585431 -0.003982639 0.004091900 0.000957804 0.000348297 -0.000994263 -0.000727947 0.000384110 -0.000480744 -0.000461415 0.001099394 -0.001597774 -0.000122617 -0.003329557 -0.001771827 -0.002977213 0.000418886 -0.000282099 0.000356431 -0.000706058 0.001043093 0.002673025 0.002387685 -0.000342236 -0.002853521 -0.001012475 0.001714034 0.001206084 -0.002581176 0.001359665 -0.000778195 0.003873528 -0.003709009 -0.000742897 0.000810897 0.003725392 0.002476697 -0.002290398 -0.002616934 -0.002376559 -0.001311233 -0.001085386 -0.000374403 0.003809912 -0.000051071 0.001306039 0.000365614 0.001946747 -0.000249154 -0.000550572 0.000750612 -0.001843141 0.001882409 0.004091900 0.001860572 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.321011048681 -535.321011278337 -0.000000229655 -535.321011276133 0.000000002204 -535.321011282405 -0.000000006272 -535.321011282459 -0.000000000054 -535.321011282470 -0.000000000011 -535.321011282 6 5.336124440775e+02 -2.025240172242e+03 5.769704904118e+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) PT4760.400S Mon Apr 24 14:08:40 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 -0.734421 0.448464 0.272748 0.255937 -0.793205 0.465157 -0.694420 0.264038 0.290049 0.437563 -0.662155 0.395221 -0.597189 0.260510 0.362496 -0.691891 0.391262 0.284980 -0.726448 0.393276 0.378029 -0.00000 -19.14585 -19.14355 -19.13053 -19.12196 -19.11865 -19.11610 -19.10358 -1.04120 -1.02941 -1.01946 -1.01575 -1.00594 -1.00146 -0.98673 -0.56398 -0.55705 -0.54488 -0.53680 -0.53174 -0.52613 -0.51612 -0.44636 -0.43391 -0.41932 -0.40074 -0.38541 -0.38029 -0.35615 -0.34483 -0.33783 -0.32890 -0.32039 -0.31840 -0.31223 -0.30090 -0.00690 0.02832 0.03459 0.04210 0.05935 0.08124 0.10154 0.10571 0.11002 0.11714 0.13055 0.13945 0.14547 0.15175 0.16506 0.16799 0.17812 0.18936 0.19254 0.19868 0.20540 0.21191 0.21474 0.22735 0.23512 0.24010 0.25200 0.25620 0.26230 0.26322 0.27799 0.28481 0.28991 0.30260 0.31397 0.31925 0.32621 0.34032 0.37157 0.40821 0.42169 0.43373 0.49078 0.49728 0.50499 0.51057 0.52954 0.53938 0.55256 0.56934 0.58017 0.60323 0.62009 0.62444 0.62972 0.65157 0.91229 0.93294 0.94123 0.94847 0.95809 0.97884 0.98604 1.00626 1.01141 1.01272 1.03035 1.03847 1.04514 1.05604 1.06559 1.06791 1.07494 1.09618 1.09821 1.11286 1.12359 1.20280 1.23571 1.24999 1.27397 1.27983 1.29138 1.30967 1.31556 1.33079 1.33730 1.35510 1.36194 1.37986 1.38371 1.40540 1.43277 1.44451 1.44627 1.46755 1.47583 1.52891 1.56549 1.59065 1.60504 1.61581 1.64498 1.65581 1.68538 1.71230 1.72902 1.76954 1.77869 1.79581 1.81901 1.84109 2.01291 2.01589 2.02546 2.02638 2.03748 2.07069 2.19012 2.24456 2.27628 2.30514 2.31325 2.32446 2.34049 2.38641 2.45778 2.47294 2.47510 2.48541 2.50613 2.57583 2.63616 2.66897 2.69205 2.72103 2.72675 2.75656 2.76928 2.78184 3.06115 3.08201 3.09754 3.10780 3.11333 3.11567 3.12510 3.13107 3.14663 3.16126 3.16928 3.18629 3.19725 3.20794 3.28901 3.30054 3.30115 3.31054 3.32295 3.35902 3.37937 3.66144 3.68510 3.69788 3.70305 3.72859 3.73764 3.76791 3.88250 3.88587 3.89164 3.90582 3.91609 3.92482 3.94010 4.95934 4.96829 4.97741 4.98322 4.99308 5.01373 5.03943 5.35143 5.37164 5.37440 5.39427 5.42474 5.45723 5.47132 5.63951 5.64526 5.65263 5.66346 5.66765 5.68297 5.72416 49.86277 49.86870 49.88775 49.89299 49.91193 49.92325 49.94508 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 -0.729335 0.439066 0.276637 0.271957 -0.770610 0.456729 -0.694300 0.267125 0.289619 0.432911 -0.678341 0.383605 -0.593902 0.283771 0.344683 -0.699140 0.373447 0.300359 -0.712773 0.389977 0.368515 0.00000 -8.54713302e-01 -1.10759262e+00 6.57927182e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1725 -2.8152 0.1672 3.5599 -52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084 -8.6118 0.1298 8.4820 -1.3464 1.5354 -5.4084 -24.9492 -36.5978 1.2362 -14.3077 15.0235 5.5091 -3.6589 -3.9061 -2.3720 -20.7207 -977.1905 -596.1127 -234.7667 -54.3400 18.7835 6.5323 -19.7586 19.0692 -56.7556 -281.5621 -168.7121 -151.5094 7.7827 -21.2918 16.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3210113 4.623E-9 5.985E-6 -6.3369057,-1.4917807,7.8286864,1.1115473,-0.4143273,-2.3700659 C01 [X(H14O7)] -1.1668522 -0.7349834 0.2447046 -0.000009944 0.000016532 -0.000001960 0.000009402 -0.000014636 0.000003298 -0.000000542 -0.000000730 -0.000000343 -0.000004181 0.000007529 0.000001471 0.000014825 0.000001909 0.000006148 -0.000008232 0.000007110 -0.000003272 -0.000004333 -0.000007736 -0.000003476 -0.000001106 0.000000692 -0.000001205 -0.000005640 -0.000000633 -0.000001168 0.000012393 -0.000004795 0.000006896 0.000008625 -0.000012416 -0.000007141 0.000002256 0.000003773 0.000002512 0.000003418 0.000005873 -0.000004518 -0.000004041 -0.000000433 0.000007500 -0.000005961 -0.000008507 -0.000005177 -0.000001177 0.000003057 -0.000000937 -0.000000978 -0.000007682 -0.000000505 0.000002764 0.000003547 0.000002816 -0.000002418 0.000005682 -0.000003178 -0.000002358 0.000001760 0.000000224 -0.000002772 0.000000103 0.000002015 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:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF107 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; Optimization 7H2O-solo/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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/gas/CONF107/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 4 5 5 5 5 6 7 7 11 11 12 13 13 16 16 16 19 19 2 3 10 19 11 6 9 15 17 7 8 10 12 20 13 14 15 17 18 21 20 21 0.9959 0.9606 1.6705 1.6591 0.9604 0.9959 0.9619 1.9748 1.8162 1.6599 0.9615 0.9923 0.9815 1.8261 1.7941 0.9678 0.9721 0.9797 0.9614 1.9111 0.9783 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 6 6 6 9 9 15 6 6 8 4 4 12 12 12 14 5 17 17 18 2 2 20 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 19 19 19 3 10 10 9 15 17 15 17 17 8 10 10 12 20 20 14 15 15 13 18 21 21 20 21 21 106.9246 111.5769 125.3954 106.406 115.7069 112.4027 120.951 121.8218 77.7934 119.1492 110.5903 105.7709 107.1804 129.9274 103.3321 101.2613 113.9033 102.5316 155.0755 107.2863 105.7386 121.2391 112.4366 112.0588 104.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 5 1 11 5 11 16 1 5 1 11 5 11 16 2 6 10 12 17 20 21 2 6 10 12 17 20 21 19 7 7 13 16 19 19 19 7 7 13 16 19 19 5 4 12 1 1 5 7 5 4 12 1 1 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.9525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.974 172.4214 170.4543 176.3063 166.0938 169.5812 179.6913 183.5155 180.5965 194.7066 201.6049 174.5689 185.9857 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 10 10 9 9 15 15 17 17 6 9 17 6 6 9 9 15 15 4 4 20 20 4 4 12 12 12 14 17 17 18 18 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 16 16 16 16 7 7 7 7 19 19 19 19 7 7 7 7 7 7 15 15 15 16 16 16 16 16 16 13 13 13 13 19 19 19 19 15 15 19 19 19 19 6 8 6 8 20 21 20 21 8 10 8 10 8 10 13 13 13 18 21 18 21 18 21 14 15 14 15 2 21 2 21 5 5 2 20 2 20 12.4382 -115.4063 -119.1593 112.9962 -142.7315 100.5166 77.555 -39.1969 -83.2112 154.2726 55.847 -66.6691 141.5919 19.0758 110.908 -118.2317 1.723 103.9788 -31.2236 -30.8631 -166.0655 -145.52 79.2776 172.047 -81.6738 -48.7123 57.5669 33.1048 150.3061 -89.7141 27.4872 -95.4382 13.0634 27.9613 -90.3157 -93.1338 148.5891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00045 0.00081 0.00102 0.00130 0.00222 0.00301 0.00318 0.00369 0.00386 0.00513 0.00536 0.00672 0.00780 0.00859 0.00935 0.01131 0.01241 0.01262 0.01357 0.01435 0.01479 0.01617 0.01771 0.01820 0.01970 0.02109 0.02155 0.02238 0.02411 0.02483 0.02659 0.02750 0.02788 0.03012 0.04285 0.05736 0.06172 0.06615 0.06627 0.06910 0.07343 0.08382 0.41039 0.41960 0.43395 0.44249 0.46579 0.46738 0.48425 0.49647 0.51555 0.54047 0.54156 0.54231 0.54477 0.54534 Angle between quadratic step and forces= 72.75 degrees. 1 2 3 0.00066511 0.00000111 0.00000000 0.00000151 0.00000066 0.00000066 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 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 1.88191 1.81530 3.15683 3.13531 1.81488 1.88192 1.81773 3.73185 3.43205 3.13681 1.81699 1.87510 1.85468 3.45086 3.39038 1.82883 1.83701 1.85135 1.81675 3.61137 1.84867 1.83836 1.86619 1.94738 2.18856 1.85713 2.01947 1.96180 2.11099 2.12619 1.35775 2.07955 1.93017 1.84605 1.87065 2.26766 1.80349 1.76734 1.98799 1.78951 2.70658 1.87250 1.84549 2.11602 1.96239 1.95579 1.83204 3.05350 3.12368 3.00932 2.97499 3.07712 2.89888 2.95975 3.13621 3.20295 3.15200 3.39827 3.51867 3.04680 3.24606 0.21709 -2.01422 -2.07972 1.97216 -2.49113 1.75435 1.35359 -0.68412 -1.45231 2.69256 0.97471 -1.16360 2.47125 0.33293 1.93571 -2.06353 0.03007 1.81477 -0.54496 -0.53866 -2.89839 -2.53980 1.38365 3.00279 -1.42548 -0.85019 1.00473 0.57779 2.62334 -1.56581 0.47974 -1.66571 0.22800 0.48802 -1.57631 -1.62549 2.59337 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00004 -0.00027 0.00001 0.00003 0.00001 0.00093 -0.00018 -0.00017 0.00000 0.00002 -0.00001 0.00023 0.00028 0.00003 -0.00002 0.00002 0.00000 -0.00014 0.00002 0.00000 -0.00002 -0.00046 -0.00022 -0.00009 -0.00053 -0.00005 0.00035 0.00004 0.00032 0.00028 -0.00003 0.00000 -0.00007 -0.00241 -0.00062 0.00012 0.00070 -0.00006 -0.00125 0.00010 0.00045 0.00003 0.00013 -0.00014 0.00001 0.00023 -0.00001 0.00034 0.00005 -0.00056 0.00029 0.00026 0.00007 -0.00006 0.00026 0.00003 0.00015 0.00043 0.00018 -0.00018 -0.00058 0.00062 0.00023 -0.00035 -0.00042 0.00042 0.00035 0.00025 0.00005 0.00012 -0.00008 0.00031 0.00011 -0.00061 -0.00098 -0.00072 0.00069 0.00026 0.00086 0.00042 0.00025 -0.00019 0.00463 0.00479 0.00071 0.00087 -0.00273 -0.00273 0.00009 0.00009 -0.00001 0.00037 -0.00026 -0.00039 -0.00095 -0.00108 0.00005 0.00000 0.00004 -0.00027 0.00001 0.00003 0.00001 0.00093 -0.00018 -0.00017 0.00000 0.00002 -0.00001 0.00023 0.00028 0.00003 -0.00001 0.00002 0.00000 -0.00014 0.00003 0.00000 -0.00002 -0.00046 -0.00022 -0.00009 -0.00053 -0.00005 0.00035 0.00004 0.00032 0.00028 -0.00003 0.00000 -0.00007 -0.00241 -0.00062 0.00012 0.00070 -0.00006 -0.00125 0.00010 0.00045 0.00003 0.00013 -0.00014 0.00001 0.00023 -0.00001 0.00034 0.00005 -0.00056 0.00029 0.00026 0.00007 -0.00006 0.00026 0.00003 0.00015 0.00043 0.00018 -0.00018 -0.00058 0.00062 0.00023 -0.00035 -0.00042 0.00042 0.00035 0.00025 0.00005 0.00012 -0.00008 0.00031 0.00011 -0.00061 -0.00098 -0.00072 0.00069 0.00026 0.00086 0.00042 0.00025 -0.00019 0.00463 0.00479 0.00071 0.00087 -0.00273 -0.00273 0.00009 0.00009 -0.00001 0.00037 -0.00026 -0.00039 -0.00095 -0.00108 1.88196 1.81530 3.15687 3.13504 1.81489 1.88195 1.81774 3.73278 3.43187 3.13664 1.81699 1.87512 1.85467 3.45108 3.39066 1.82887 1.83700 1.85137 1.81675 3.61123 1.84870 1.83837 1.86616 1.94692 2.18834 1.85705 2.01894 1.96175 2.11134 2.12623 1.35807 2.07982 1.93014 1.84605 1.87058 2.26525 1.80286 1.76747 1.98869 1.78945 2.70533 1.87260 1.84594 2.11605 1.96252 1.95565 1.83205 3.05373 3.12368 3.00966 2.97504 3.07656 2.89918 2.96001 3.13628 3.20289 3.15227 3.39830 3.51882 3.04723 3.24624 0.21691 -2.01480 -2.07910 1.97238 -2.49148 1.75393 1.35401 -0.68377 -1.45206 2.69262 0.97484 -1.16367 2.47155 0.33304 1.93510 -2.06452 0.02935 1.81547 -0.54469 -0.53780 -2.89797 -2.53955 1.38347 3.00742 -1.42069 -0.84948 1.00560 0.57506 2.62060 -1.56572 0.47983 -1.66572 0.22837 0.48775 -1.57670 -1.62644 2.59229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.004018 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.115909e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 379.3527715912 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) -0.0165451205 0.000000 0.995864 0.000000 0.960613 1.572101 0.000000 4.848484 4.213249 5.637182 0.000000 4.239152 4.061164 4.975116 5.187097 0.000000 3.523829 3.542724 4.270687 5.160864 0.995871 0.000000 2.657305 3.128793 3.336781 5.503114 2.654534 1.659930 0.000000 3.056286 3.603322 3.776714 5.474972 3.246842 2.287942 0.961509 0.000000 5.023487 4.938700 5.714758 6.043309 0.961900 1.567842 3.090389 3.626883 0.000000 1.670521 2.237402 2.360590 5.186961 3.126110 2.213245 0.992261 1.558106 3.743674 0.000000 4.519356 3.757848 5.278685 0.960394 4.666357 4.734708 5.242686 5.381502 5.554963 4.894998 0.000000 4.717959 4.003140 5.543940 1.562834 3.977620 4.187847 4.952871 5.120949 4.807523 4.775398 0.981454 0.000000 5.276872 4.655345 6.112220 3.307460 2.885602 3.471109 4.747999 5.052812 3.521055 4.859780 2.747019 1.794114 0.000000 5.297078 4.582810 6.039749 3.756567 2.981930 3.659563 5.001945 5.461882 3.630115 5.022850 3.002199 2.198541 0.967778 0.000000 4.851090 4.372900 5.704187 3.757055 1.974808 2.568612 3.933979 4.258743 2.603658 4.176225 3.255313 2.361609 0.972104 1.513220 0.000000 4.402189 3.717536 4.893756 4.966982 2.750524 3.270082 4.446623 5.211005 3.418167 4.290227 4.087471 3.641241 2.924024 2.185916 2.802653 0.000000 4.176726 3.670877 4.744602 5.096934 1.816165 2.380930 3.696140 4.470117 2.462922 3.711953 4.317023 3.762261 2.824480 2.332753 2.383622 0.979693 0.000000 4.950541 4.307340 5.301882 5.880275 3.347196 3.883367 5.029852 5.868698 3.848178 4.871490 4.977565 4.565749 3.784702 2.975089 3.657774 0.961382 1.563264 0.000000 2.652574 1.659134 3.104504 3.509287 4.154079 4.018488 4.240696 4.762810 5.094252 3.553488 2.782864 3.079236 3.843118 3.563704 3.881510 2.869724 3.220189 3.506086 0.000000 3.154220 2.224565 3.753977 2.551131 4.284527 4.204516 4.507540 4.881299 5.243218 3.912860 1.826114 2.263738 3.383248 3.258285 3.581787 3.216255 3.545540 3.989246 0.978275 0.000000 3.129309 2.216174 3.593321 3.894076 3.592703 3.649090 4.208706 4.851131 4.493435 3.675040 3.045630 3.061928 3.374156 2.916252 3.389172 1.911054 2.372259 2.545981 0.972819 1.547578 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:-2.297,1.5961,.1397;-1.3617,1.7165,.4599;-2.8687,2.0344,.7751;2.0081,2.008,-2.0523;-.3914,-2.1794,-.1512;-1.2081,-1.7011,-.4607;-2.5578,-.8377,-.8948;-2.7453,-.6994,-1.8277;-.5949,-3.1187,-.1914;-2.5398,.0665,-.4865;2.0337,1.6802,-1.15;2.1387,.7056,-1.1985;2.1845,-1.0365,-.7721;2.3238,-.9933,.1846;1.3228,-1.4814,-.8399;.9304,-.8521,1.8629;.3364,-1.4197,1.3292;.8682,-1.1511,2.7745;.2197,1.7769,.9582;.8409,1.9078,.2139;.5023,.9462,1.3783; 1.1879342 0.9547593 0.7422607 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= 4.71D-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 -535.321011282455 -535.321011282 1 5.336124463124e+02 -2.025240186120e+03 5.769705020546e+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 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= 2.98D+01 1.09D+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= 1.34D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.20D-02 1.20D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.70D-05 6.40D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.38D-08 1.96D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 2.90D-11 4.66D-07. 4 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.83D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.981 -0.665 63.063 0.556 -0.381 59.297 70.055 -0.422 71.934 1.122 -0.595 72.290 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1556S Mon Apr 24 14:12:01 2023 -19.14585 -19.14355 -19.13053 -19.12196 -19.11865 -19.11610 -19.10358 -1.04120 -1.02941 -1.01946 -1.01575 -1.00594 -1.00146 -0.98673 -0.56398 -0.55705 -0.54488 -0.53680 -0.53174 -0.52613 -0.51612 -0.44636 -0.43391 -0.41932 -0.40074 -0.38541 -0.38029 -0.35615 -0.34483 -0.33783 -0.32890 -0.32039 -0.31840 -0.31223 -0.30090 -0.00690 0.02832 0.03459 0.04210 0.05935 0.08124 0.10154 0.10571 0.11002 0.11714 0.13055 0.13945 0.14547 0.15175 0.16506 0.16799 0.17812 0.18936 0.19254 0.19868 0.20540 0.21191 0.21474 0.22735 0.23512 0.24010 0.25200 0.25620 0.26230 0.26322 0.27799 0.28481 0.28991 0.30260 0.31397 0.31925 0.32621 0.34032 0.37157 0.40821 0.42169 0.43373 0.49078 0.49728 0.50499 0.51057 0.52954 0.53938 0.55256 0.56934 0.58017 0.60323 0.62009 0.62444 0.62972 0.65157 0.91229 0.93294 0.94123 0.94847 0.95809 0.97884 0.98604 1.00626 1.01141 1.01272 1.03035 1.03847 1.04514 1.05604 1.06559 1.06791 1.07494 1.09618 1.09821 1.11286 1.12359 1.20280 1.23571 1.24999 1.27397 1.27983 1.29138 1.30967 1.31556 1.33079 1.33730 1.35510 1.36194 1.37986 1.38371 1.40540 1.43277 1.44451 1.44627 1.46755 1.47583 1.52891 1.56549 1.59065 1.60504 1.61581 1.64498 1.65581 1.68538 1.71230 1.72902 1.76954 1.77869 1.79581 1.81901 1.84109 2.01291 2.01589 2.02546 2.02638 2.03748 2.07069 2.19012 2.24456 2.27628 2.30514 2.31325 2.32446 2.34049 2.38641 2.45778 2.47294 2.47510 2.48541 2.50613 2.57583 2.63616 2.66897 2.69205 2.72103 2.72675 2.75656 2.76928 2.78184 3.06115 3.08201 3.09754 3.10780 3.11333 3.11567 3.12510 3.13107 3.14663 3.16126 3.16928 3.18629 3.19725 3.20794 3.28901 3.30054 3.30115 3.31054 3.32295 3.35902 3.37937 3.66144 3.68510 3.69788 3.70305 3.72859 3.73764 3.76791 3.88250 3.88587 3.89164 3.90582 3.91609 3.92482 3.94010 4.95934 4.96829 4.97741 4.98322 4.99308 5.01373 5.03943 5.35143 5.37164 5.37440 5.39427 5.42474 5.45723 5.47132 5.63951 5.64527 5.65263 5.66346 5.66765 5.68297 5.72416 49.86277 49.86870 49.88775 49.89299 49.91193 49.92325 49.94508 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 -0.729335 0.439066 0.276637 0.271957 -0.770610 0.456729 -0.694300 0.267125 0.289619 0.432912 -0.678342 0.383605 -0.593902 0.283770 0.344683 -0.699140 0.373448 0.300359 -0.712773 0.389977 0.368515 -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 -0.013632 -0.024262 0.005736 -0.022780 0.034552 -0.025334 0.045719 -0.00000 -8.54713349e-01 -1.10759271e+00 6.57922790e-02 6.29806913e+01 -6.65027550e-01 6.30630260e+01 5.56421016e-01 -3.80935370e-01 5.92966291e+01 -2.6835 -0.0009 -0.0007 0.0007 1.7665 2.8697 33.0650 45.8019 58.3233 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 33.0643 45.8012 58.3215 64.6597 76.3812 83.2967 108.5434 154.7991 168.7059 183.7974 210.1279 218.1186 224.2487 249.4619 259.1353 277.1530 297.5024 311.8380 333.8154 343.9488 383.4554 406.3736 441.5330 483.5925 502.2125 540.4645 573.6695 632.5066 655.3596 675.3359 737.1448 789.7284 866.1934 939.4588 978.5055 1056.2381 1627.7640 1646.2451 1647.1107 1667.5487 1692.9582 1713.5909 1724.8785 3156.3153 3234.5765 3329.7533 3477.3713 3524.5627 3572.2649 3673.7319 3691.2078 3790.6349 3877.6573 3881.6258 3887.9247 3893.0905 3898.3457 5.0453 5.0462 4.1029 6.3241 6.3853 6.7539 4.4344 3.4480 1.3957 5.6760 4.8390 4.2764 1.1049 3.9278 1.8300 2.5427 1.1564 2.0983 1.7354 5.2541 1.0514 1.0761 1.0642 1.0655 1.0453 1.0881 1.0474 1.0443 1.0609 1.0537 1.0840 1.0434 1.0642 1.0591 1.0440 1.0411 1.0759 1.0735 1.0794 1.0731 1.0743 1.0676 1.0668 1.0687 1.0668 1.0641 1.0630 1.0616 1.0570 1.0721 1.0545 1.0719 1.0659 1.0661 1.0689 1.0663 1.0683 0.0032 0.0062 0.0082 0.0156 0.0219 0.0276 0.0308 0.0487 0.0234 0.1130 0.1259 0.1199 0.0327 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0.091611 0.210943 21 0.118648e+01 0.074259 0.170989 22 0.116376e+01 0.065862 0.151653 23 0.113476e+01 0.054903 0.126419 24 0.110735e+01 0.044283 0.101966 25 0.109722e+01 0.040295 0.092784 26 0.107953e+01 0.033236 0.076529 27 0.106697e+01 0.028152 0.064822 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.945903e+06 5.975847 13.759895 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1725 -2.8152 0.1672 3.5599 -52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084 -8.6118 0.1298 8.4820 -1.3464 1.5354 -5.4084 -24.9492 -36.5978 1.2362 -14.3077 15.0235 5.5091 -3.6589 -3.9061 -2.3720 -20.7207 -977.1905 -596.1126 -234.7667 -54.3400 18.7835 6.5323 -19.7586 19.0692 -56.7556 -281.5621 -168.7120 -151.5094 7.7827 -21.2918 16.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3210113 1.205E-9 5.986E-6 0.1753589 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; 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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 379.3527715912 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) -0.0165451205 0.000000 0.995864 0.000000 0.960613 1.572101 0.000000 4.848484 4.213249 5.637182 0.000000 4.239152 4.061164 4.975116 5.187097 0.000000 3.523829 3.542724 4.270687 5.160864 0.995871 0.000000 2.657305 3.128793 3.336781 5.503114 2.654534 1.659930 0.000000 3.056286 3.603322 3.776714 5.474972 3.246842 2.287942 0.961509 0.000000 5.023487 4.938700 5.714758 6.043309 0.961900 1.567842 3.090389 3.626883 0.000000 1.670521 2.237402 2.360590 5.186961 3.126110 2.213245 0.992261 1.558106 3.743674 0.000000 4.519356 3.757848 5.278685 0.960394 4.666357 4.734708 5.242686 5.381502 5.554963 4.894998 0.000000 4.717959 4.003140 5.543940 1.562834 3.977620 4.187847 4.952871 5.120949 4.807523 4.775398 0.981454 0.000000 5.276872 4.655345 6.112220 3.307460 2.885602 3.471109 4.747999 5.052812 3.521055 4.859780 2.747019 1.794114 0.000000 5.297078 4.582810 6.039749 3.756567 2.981930 3.659563 5.001945 5.461882 3.630115 5.022850 3.002199 2.198541 0.967778 0.000000 4.851090 4.372900 5.704187 3.757055 1.974808 2.568612 3.933979 4.258743 2.603658 4.176225 3.255313 2.361609 0.972104 1.513220 0.000000 4.402189 3.717536 4.893756 4.966982 2.750524 3.270082 4.446623 5.211005 3.418167 4.290227 4.087471 3.641241 2.924024 2.185916 2.802653 0.000000 4.176726 3.670877 4.744602 5.096934 1.816165 2.380930 3.696140 4.470117 2.462922 3.711953 4.317023 3.762261 2.824480 2.332753 2.383622 0.979693 0.000000 4.950541 4.307340 5.301882 5.880275 3.347196 3.883367 5.029852 5.868698 3.848178 4.871490 4.977565 4.565749 3.784702 2.975089 3.657774 0.961382 1.563264 0.000000 2.652574 1.659134 3.104504 3.509287 4.154079 4.018488 4.240696 4.762810 5.094252 3.553488 2.782864 3.079236 3.843118 3.563704 3.881510 2.869724 3.220189 3.506086 0.000000 3.154220 2.224565 3.753977 2.551131 4.284527 4.204516 4.507540 4.881299 5.243218 3.912860 1.826114 2.263738 3.383248 3.258285 3.581787 3.216255 3.545540 3.989246 0.978275 0.000000 3.129309 2.216174 3.593321 3.894076 3.592703 3.649090 4.208706 4.851131 4.493435 3.675040 3.045630 3.061928 3.374156 2.916252 3.389172 1.911054 2.372259 2.545981 0.972819 1.547578 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:-2.297,1.5961,.1397;-1.3617,1.7165,.4599;-2.8687,2.0344,.7751;2.0081,2.008,-2.0523;-.3914,-2.1794,-.1512;-1.2081,-1.7011,-.4607;-2.5578,-.8377,-.8948;-2.7453,-.6994,-1.8277;-.5949,-3.1187,-.1914;-2.5398,.0665,-.4865;2.0337,1.6802,-1.15;2.1387,.7056,-1.1985;2.1845,-1.0365,-.7721;2.3238,-.9933,.1846;1.3228,-1.4814,-.8399;.9304,-.8521,1.8629;.3364,-1.4197,1.3292;.8682,-1.1511,2.7745;.2197,1.7769,.9582;.8409,1.9078,.2139;.5023,.9462,1.3783; 1.1879342 0.9547593 0.7422607 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= 4.71D-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 -535.321011282468 -535.321011282 1 5.336124428165e+02 -2.025240185493e+03 5.769705049231e+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. PT29.600S Mon Apr 24 14:12:05 2023 -19.14585 -19.14355 -19.13053 -19.12196 -19.11865 -19.11610 -19.10358 -1.04120 -1.02941 -1.01946 -1.01575 -1.00594 -1.00146 -0.98673 -0.56398 -0.55705 -0.54488 -0.53680 -0.53174 -0.52613 -0.51612 -0.44636 -0.43391 -0.41932 -0.40074 -0.38541 -0.38029 -0.35615 -0.34483 -0.33783 -0.32890 -0.32039 -0.31840 -0.31223 -0.30090 -0.00690 0.02832 0.03459 0.04210 0.05935 0.08124 0.10154 0.10571 0.11002 0.11714 0.13055 0.13945 0.14547 0.15175 0.16506 0.16799 0.17812 0.18936 0.19254 0.19868 0.20540 0.21191 0.21474 0.22735 0.23512 0.24010 0.25200 0.25620 0.26230 0.26322 0.27799 0.28481 0.28991 0.30260 0.31397 0.31925 0.32621 0.34032 0.37157 0.40821 0.42169 0.43373 0.49078 0.49728 0.50499 0.51057 0.52954 0.53938 0.55256 0.56934 0.58017 0.60323 0.62009 0.62444 0.62972 0.65157 0.91229 0.93294 0.94123 0.94847 0.95809 0.97884 0.98604 1.00626 1.01141 1.01272 1.03035 1.03847 1.04514 1.05604 1.06559 1.06791 1.07494 1.09618 1.09821 1.11286 1.12359 1.20280 1.23571 1.24999 1.27397 1.27983 1.29138 1.30967 1.31556 1.33079 1.33730 1.35510 1.36194 1.37986 1.38371 1.40540 1.43277 1.44451 1.44627 1.46755 1.47583 1.52891 1.56549 1.59065 1.60504 1.61581 1.64498 1.65581 1.68538 1.71230 1.72902 1.76954 1.77869 1.79581 1.81901 1.84109 2.01291 2.01589 2.02546 2.02638 2.03748 2.07069 2.19012 2.24456 2.27628 2.30514 2.31325 2.32446 2.34049 2.38641 2.45778 2.47294 2.47510 2.48541 2.50613 2.57583 2.63616 2.66897 2.69205 2.72103 2.72675 2.75656 2.76928 2.78184 3.06115 3.08201 3.09754 3.10780 3.11333 3.11567 3.12510 3.13107 3.14663 3.16126 3.16928 3.18629 3.19725 3.20794 3.28901 3.30054 3.30115 3.31054 3.32295 3.35902 3.37937 3.66144 3.68510 3.69788 3.70305 3.72859 3.73764 3.76791 3.88250 3.88587 3.89164 3.90582 3.91609 3.92482 3.94010 4.95934 4.96829 4.97741 4.98322 4.99308 5.01373 5.03943 5.35143 5.37164 5.37440 5.39427 5.42474 5.45723 5.47132 5.63951 5.64526 5.65263 5.66346 5.66765 5.68297 5.72416 49.86277 49.86870 49.88775 49.89299 49.91193 49.92325 49.94508 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 -0.729335 0.439066 0.276637 0.271957 -0.770610 0.456729 -0.694300 0.267125 0.289619 0.432911 -0.678341 0.383605 -0.593902 0.283771 0.344683 -0.699140 0.373447 0.300359 -0.712773 0.389977 0.368515 -0.00000 -2.1725 -2.8152 0.1672 3.5599 -52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084 -8.6118 0.1298 8.4820 -1.3464 1.5354 -5.4084 -24.9492 -36.5978 1.2362 -14.3077 15.0235 5.5091 -3.6589 -3.9061 -2.3720 -20.7207 -977.1905 -596.1127 -234.7667 -54.3400 18.7835 6.5323 -19.7586 19.0692 -56.7556 -281.5621 -168.7121 -151.5094 7.7827 -21.2918 16.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3210113 RMSD=1.457e-09 Dipole=-1.1668522,-0.7349834,0.2447046 Quadrupole=-6.3369065,-1.4917798,7.8286863,1.1115482,-0.4143273,-2.370066 PG=C01 [X(H14O7)] 0 -1.6842917765 2.2257289729 -0.364031665 0 -0.7586709699 2.1130338647 -0.0143597338 0 -2.0798641708 2.9541718299 0.1214287094 0 2.5102011122 0.7470683422 -2.2947279114 0 -1.1050491954 -1.9213592545 0.2966876218 0 -1.7247106799 -1.2921651451 -0.1636318574 0 -2.724512651 -0.1677237066 -0.8646271571 0 -2.8623488821 -0.1919465032 -1.8158963586 0 -1.6019267563 -2.7312937483 0.4462553682 0 -2.4126344038 0.7518975976 -0.6606427063 0 2.4332567033 0.6409968907 -1.3433158122 0 2.2169376257 -0.3010854162 -1.173201988 0 1.6986285805 -1.8240856003 -0.3790541006 0 1.8496990279 -1.6120956182 0.5530571711 0 0.7389825849 -1.9765201341 -0.4078482468 0 0.5862040644 -0.6615410456 2.0624456487 0 -0.1624387377 -1.1171228199 1.6245225196 0 0.4355874009 -0.7111816956 3.0106574357 0 0.7598133516 1.7808346616 0.5657905452 0 1.3859180333 1.5365445705 -0.1450805157 0 0.7606570093 1.0210969502 1.1733880555 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 geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 379.3527715912 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) -0.0165451205 0.000000 0.995864 0.000000 0.960613 1.572101 0.000000 4.848484 4.213249 5.637182 0.000000 4.239152 4.061164 4.975116 5.187097 0.000000 3.523829 3.542724 4.270687 5.160864 0.995871 0.000000 2.657305 3.128793 3.336781 5.503114 2.654534 1.659930 0.000000 3.056286 3.603322 3.776714 5.474972 3.246842 2.287942 0.961509 0.000000 5.023487 4.938700 5.714758 6.043309 0.961900 1.567842 3.090389 3.626883 0.000000 1.670521 2.237402 2.360590 5.186961 3.126110 2.213245 0.992261 1.558106 3.743674 0.000000 4.519356 3.757848 5.278685 0.960394 4.666357 4.734708 5.242686 5.381502 5.554963 4.894998 0.000000 4.717959 4.003140 5.543940 1.562834 3.977620 4.187847 4.952871 5.120949 4.807523 4.775398 0.981454 0.000000 5.276872 4.655345 6.112220 3.307460 2.885602 3.471109 4.747999 5.052812 3.521055 4.859780 2.747019 1.794114 0.000000 5.297078 4.582810 6.039749 3.756567 2.981930 3.659563 5.001945 5.461882 3.630115 5.022850 3.002199 2.198541 0.967778 0.000000 4.851090 4.372900 5.704187 3.757055 1.974808 2.568612 3.933979 4.258743 2.603658 4.176225 3.255313 2.361609 0.972104 1.513220 0.000000 4.402189 3.717536 4.893756 4.966982 2.750524 3.270082 4.446623 5.211005 3.418167 4.290227 4.087471 3.641241 2.924024 2.185916 2.802653 0.000000 4.176726 3.670877 4.744602 5.096934 1.816165 2.380930 3.696140 4.470117 2.462922 3.711953 4.317023 3.762261 2.824480 2.332753 2.383622 0.979693 0.000000 4.950541 4.307340 5.301882 5.880275 3.347196 3.883367 5.029852 5.868698 3.848178 4.871490 4.977565 4.565749 3.784702 2.975089 3.657774 0.961382 1.563264 0.000000 2.652574 1.659134 3.104504 3.509287 4.154079 4.018488 4.240696 4.762810 5.094252 3.553488 2.782864 3.079236 3.843118 3.563704 3.881510 2.869724 3.220189 3.506086 0.000000 3.154220 2.224565 3.753977 2.551131 4.284527 4.204516 4.507540 4.881299 5.243218 3.912860 1.826114 2.263738 3.383248 3.258285 3.581787 3.216255 3.545540 3.989246 0.978275 0.000000 3.129309 2.216174 3.593321 3.894076 3.592703 3.649090 4.208706 4.851131 4.493435 3.675040 3.045630 3.061928 3.374156 2.916252 3.389172 1.911054 2.372259 2.545981 0.972819 1.547578 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:-2.297,1.5961,.1397;-1.3617,1.7165,.4599;-2.8687,2.0344,.7751;2.0081,2.008,-2.0523;-.3914,-2.1794,-.1512;-1.2081,-1.7011,-.4607;-2.5578,-.8377,-.8948;-2.7453,-.6994,-1.8277;-.5949,-3.1187,-.1914;-2.5398,.0665,-.4865;2.0337,1.6802,-1.15;2.1387,.7056,-1.1985;2.1845,-1.0365,-.7721;2.3238,-.9933,.1846;1.3228,-1.4814,-.8399;.9304,-.8521,1.8629;.3364,-1.4197,1.3292;.8682,-1.1511,2.7745;.2197,1.7769,.9582;.8409,1.9078,.2139;.5023,.9462,1.3783; 1.1879342 0.9547593 0.7422607 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= 4.71D-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 -535.321011282468 -535.321011282 1 5.336124428165e+02 -2.025240185493e+03 5.769705049231e+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 7.2350 171.37 0.0135 0.000 35 36 0.69376 -535.055129555 2 Singlet-A 7.5232 164.80 0.0234 0.000 32 36 0.18113 33 36 0.12348 34 36 0.65183 3 Singlet-A 7.6819 161.40 0.0510 0.000 32 36 0.19009 33 36 0.62819 34 36 -0.15420 4 Singlet-A 7.7169 160.67 0.0357 0.000 32 36 0.62266 33 36 -0.21494 34 36 -0.11610 5 Singlet-A 7.8200 158.55 0.0357 0.000 31 36 0.66329 31 37 0.18908 6 Singlet-A 7.9459 156.03 0.0537 0.000 29 36 0.12169 30 36 0.64661 30 37 -0.18466 7 Singlet-A 8.1109 152.86 0.0832 0.000 29 36 0.65991 29 38 0.14657 30 36 -0.10898 8 Singlet-A 8.1938 151.31 0.0160 0.000 32 36 0.10909 34 36 -0.14002 34 38 -0.22124 34 39 0.25465 35 36 0.10532 35 38 0.46067 35 39 -0.30035 9 Singlet-A 8.2391 150.48 0.0070 0.000 35 37 0.65777 35 38 -0.10295 10 Singlet-A 8.4138 147.36 0.0153 0.000 32 37 -0.10633 33 36 -0.12225 33 37 0.24201 33 38 -0.21712 33 39 -0.13414 33 40 -0.13677 34 38 0.24626 35 37 0.19275 35 38 0.33628 35 39 0.26870 11 Singlet-A 8.4833 146.15 0.0431 0.000 32 37 0.12467 32 38 -0.15814 33 36 0.12779 33 37 -0.30665 33 38 0.23669 33 39 0.16478 33 40 0.12312 34 37 0.11643 34 38 0.19026 34 39 -0.18282 35 38 0.34667 12 Singlet-A 8.5981 144.20 0.0006 0.000 28 36 0.21336 33 37 -0.16987 34 37 -0.25250 34 38 -0.25278 34 39 0.20788 35 39 0.45750 13 Singlet-A 8.6274 143.71 0.0050 0.000 28 36 0.16376 32 37 0.15825 33 37 0.11673 34 37 0.58507 34 39 0.15550 35 39 0.18225 14 Singlet-A 8.6443 143.43 0.0002 0.000 28 36 0.48648 31 37 -0.27646 31 40 -0.11386 34 38 0.17882 34 39 -0.12416 35 39 -0.21474 15 Singlet-A 8.7118 142.32 0.0053 0.000 28 36 0.31970 31 36 -0.18410 31 37 0.52137 31 38 -0.10065 31 40 0.20323 16 Singlet-A 8.7801 141.21 0.0092 0.000 32 37 0.28771 32 38 0.11820 32 39 -0.11571 33 37 0.40859 33 38 0.35827 33 40 0.12363 34 37 -0.20608 34 38 0.10964 17 Singlet-A 8.8093 140.74 0.0149 0.000 32 37 0.37864 32 38 0.32465 33 37 -0.29369 33 38 -0.12470 33 39 -0.13306 33 40 -0.17930 34 38 0.20040 34 39 0.11578 18 Singlet-A 8.8498 140.10 0.0285 0.000 28 36 -0.12416 32 37 0.39025 32 38 -0.33506 32 39 0.29113 33 37 0.12116 33 38 -0.22563 33 39 0.16433 34 38 -0.11124 34 39 0.10453 19 Singlet-A 8.9164 139.05 0.0102 0.000 30 37 -0.16681 32 37 -0.16344 32 38 -0.11055 33 39 0.12814 34 38 0.36657 34 39 0.47853 20 Singlet-A 8.9739 138.16 0.0222 0.000 28 36 0.13847 30 36 0.18356 30 37 0.55042 30 39 0.23046 32 37 -0.10110 34 39 0.13894 PT1427.900S Mon Apr 24 14:15:05 2023 -19.14585 -19.14355 -19.13053 -19.12196 -19.11865 -19.11610 -19.10358 -1.04120 -1.02941 -1.01946 -1.01575 -1.00594 -1.00146 -0.98673 -0.56398 -0.55705 -0.54488 -0.53680 -0.53174 -0.52613 -0.51612 -0.44636 -0.43391 -0.41932 -0.40074 -0.38541 -0.38029 -0.35615 -0.34483 -0.33783 -0.32890 -0.32039 -0.31840 -0.31223 -0.30090 -0.00690 0.02832 0.03459 0.04210 0.05935 0.08124 0.10154 0.10571 0.11002 0.11714 0.13055 0.13945 0.14547 0.15175 0.16506 0.16799 0.17812 0.18936 0.19254 0.19868 0.20540 0.21191 0.21474 0.22735 0.23512 0.24010 0.25200 0.25620 0.26230 0.26322 0.27799 0.28481 0.28991 0.30260 0.31397 0.31925 0.32621 0.34032 0.37157 0.40821 0.42169 0.43373 0.49078 0.49728 0.50499 0.51057 0.52954 0.53938 0.55256 0.56934 0.58017 0.60323 0.62009 0.62444 0.62972 0.65157 0.91229 0.93294 0.94123 0.94847 0.95809 0.97884 0.98604 1.00626 1.01141 1.01272 1.03035 1.03847 1.04514 1.05604 1.06559 1.06791 1.07494 1.09618 1.09821 1.11286 1.12359 1.20280 1.23571 1.24999 1.27397 1.27983 1.29138 1.30967 1.31556 1.33079 1.33730 1.35510 1.36194 1.37986 1.38371 1.40540 1.43277 1.44451 1.44627 1.46755 1.47583 1.52891 1.56549 1.59065 1.60504 1.61581 1.64498 1.65581 1.68538 1.71230 1.72902 1.76954 1.77869 1.79581 1.81901 1.84109 2.01291 2.01589 2.02546 2.02638 2.03748 2.07069 2.19012 2.24456 2.27628 2.30514 2.31325 2.32446 2.34049 2.38641 2.45778 2.47294 2.47510 2.48541 2.50613 2.57583 2.63616 2.66897 2.69205 2.72103 2.72675 2.75656 2.76928 2.78184 3.06115 3.08201 3.09754 3.10780 3.11333 3.11567 3.12510 3.13107 3.14663 3.16126 3.16928 3.18629 3.19725 3.20794 3.28901 3.30054 3.30115 3.31054 3.32295 3.35902 3.37937 3.66144 3.68510 3.69788 3.70305 3.72859 3.73764 3.76791 3.88250 3.88587 3.89164 3.90582 3.91609 3.92482 3.94010 4.95934 4.96829 4.97741 4.98322 4.99308 5.01373 5.03943 5.35143 5.37164 5.37440 5.39427 5.42474 5.45723 5.47132 5.63951 5.64526 5.65263 5.66346 5.66765 5.68297 5.72416 49.86277 49.86870 49.88775 49.89299 49.91193 49.92325 49.94508 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 -0.729335 0.439066 0.276637 0.271957 -0.770610 0.456729 -0.694300 0.267125 0.289619 0.432911 -0.678341 0.383605 -0.593902 0.283771 0.344683 -0.699140 0.373447 0.300359 -0.712773 0.389977 0.368515 -0.00000 -2.1725 -2.8152 0.1672 3.5599 -52.2503 -43.5086 -35.1564 -1.3464 1.5354 -5.4084 -8.6118 0.1298 8.4820 -1.3464 1.5354 -5.4084 -24.9492 -36.5978 1.2362 -14.3077 15.0235 5.5091 -3.6589 -3.9061 -2.3720 -20.7207 -977.1905 -596.1127 -234.7667 -54.3400 18.7835 6.5323 -19.7586 19.0692 -56.7556 -281.5621 -168.7121 -151.5094 7.7827 -21.2918 16.8347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 Electronic spectrum 7H2O-solo/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3210113 RMSD=1.457e-09 PG=C01 [X(H14O7)] 0 -1.6842917765 2.2257289729 -0.364031665 0 -0.7586709699 2.1130338647 -0.0143597338 0 -2.0798641708 2.9541718299 0.1214287094 0 2.5102011122 0.7470683422 -2.2947279114 0 -1.1050491954 -1.9213592545 0.2966876218 0 -1.7247106799 -1.2921651451 -0.1636318574 0 -2.724512651 -0.1677237066 -0.8646271571 0 -2.8623488821 -0.1919465032 -1.8158963586 0 -1.6019267563 -2.7312937483 0.4462553682 0 -2.4126344038 0.7518975976 -0.6606427063 0 2.4332567033 0.6409968907 -1.3433158122 0 2.2169376257 -0.3010854162 -1.173201988 0 1.6986285805 -1.8240856003 -0.3790541006 0 1.8496990279 -1.6120956182 0.5530571711 0 0.7389825849 -1.9765201341 -0.4078482468 0 0.5862040644 -0.6615410456 2.0624456487 0 -0.1624387377 -1.1171228199 1.6245225196 0 0.4355874009 -0.7111816956 3.0106574357 0 0.7598133516 1.7808346616 0.5657905452 0 1.3859180333 1.5365445705 -0.1450805157 0 0.7606570093 1.0210969502 1.1733880555 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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6843,2.2257,-.364;-.7587,2.113,-.0144;-2.0799,2.9542,.1214;2.5102,.7471,-2.2947;-1.105,-1.9214,.2967;-1.7247,-1.2922,-.1636;-2.7245,-.1677,-.8646;-2.8623,-.1919,-1.8159;-1.6019,-2.7313,.4463;-2.4126,.7519,-.6606;2.4333,.641,-1.3433;2.2169,-.3011,-1.1732;1.6986,-1.8241,-.3791;1.8497,-1.6121,.5531;.739,-1.9765,-.4078;.5862,-.6615,2.0624;-.1624,-1.1171,1.6245;.4356,-.7112,3.0107;.7598,1.7808,.5658;1.3859,1.5365,-.1451;.7607,1.0211,1.1734; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF107 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 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 35 379.3527715912 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) -0.0165451205 0.000000 0.995864 0.000000 0.960613 1.572101 0.000000 4.848484 4.213249 5.637182 0.000000 4.239152 4.061164 4.975116 5.187097 0.000000 3.523829 3.542724 4.270687 5.160864 0.995871 0.000000 2.657305 3.128793 3.336781 5.503114 2.654534 1.659930 0.000000 3.056286 3.603322 3.776714 5.474972 3.246842 2.287942 0.961509 0.000000 5.023487 4.938700 5.714758 6.043309 0.961900 1.567842 3.090389 3.626883 0.000000 1.670521 2.237402 2.360590 5.186961 3.126110 2.213245 0.992261 1.558106 3.743674 0.000000 4.519356 3.757848 5.278685 0.960394 4.666357 4.734708 5.242686 5.381502 5.554963 4.894998 0.000000 4.717959 4.003140 5.543940 1.562834 3.977620 4.187847 4.952871 5.120949 4.807523 4.775398 0.981454 0.000000 5.276872 4.655345 6.112220 3.307460 2.885602 3.471109 4.747999 5.052812 3.521055 4.859780 2.747019 1.794114 0.000000 5.297078 4.582810 6.039749 3.756567 2.981930 3.659563 5.001945 5.461882 3.630115 5.022850 3.002199 2.198541 0.967778 0.000000 4.851090 4.372900 5.704187 3.757055 1.974808 2.568612 3.933979 4.258743 2.603658 4.176225 3.255313 2.361609 0.972104 1.513220 0.000000 4.402189 3.717536 4.893756 4.966982 2.750524 3.270082 4.446623 5.211005 3.418167 4.290227 4.087471 3.641241 2.924024 2.185916 2.802653 0.000000 4.176726 3.670877 4.744602 5.096934 1.816165 2.380930 3.696140 4.470117 2.462922 3.711953 4.317023 3.762261 2.824480 2.332753 2.383622 0.979693 0.000000 4.950541 4.307340 5.301882 5.880275 3.347196 3.883367 5.029852 5.868698 3.848178 4.871490 4.977565 4.565749 3.784702 2.975089 3.657774 0.961382 1.563264 0.000000 2.652574 1.659134 3.104504 3.509287 4.154079 4.018488 4.240696 4.762810 5.094252 3.553488 2.782864 3.079236 3.843118 3.563704 3.881510 2.869724 3.220189 3.506086 0.000000 3.154220 2.224565 3.753977 2.551131 4.284527 4.204516 4.507540 4.881299 5.243218 3.912860 1.826114 2.263738 3.383248 3.258285 3.581787 3.216255 3.545540 3.989246 0.978275 0.000000 3.129309 2.216174 3.593321 3.894076 3.592703 3.649090 4.208706 4.851131 4.493435 3.675040 3.045630 3.061928 3.374156 2.916252 3.389172 1.911054 2.372259 2.545981 0.972819 1.547578 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:-2.297,1.5961,.1397;-1.3617,1.7165,.4599;-2.8687,2.0344,.7751;2.0081,2.008,-2.0523;-.3914,-2.1794,-.1512;-1.2081,-1.7011,-.4607;-2.5578,-.8377,-.8948;-2.7453,-.6994,-1.8277;-.5949,-3.1187,-.1914;-2.5398,.0665,-.4865;2.0337,1.6802,-1.15;2.1387,.7056,-1.1985;2.1845,-1.0365,-.7721;2.3238,-.9933,.1846;1.3228,-1.4814,-.8399;.9304,-.8521,1.8629;.3364,-1.4197,1.3292;.8682,-1.1511,2.7745;.2197,1.7769,.9582;.8409,1.9078,.2139;.5023,.9462,1.3783; 1.1879342 0.9547593 0.7422607 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.94D-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 -535.326743189655 -535.342270744507 -0.015527554852 -535.342366935582 -0.000096191074 -535.342419308858 -0.000052373277 -535.342431913265 -0.000012604406 -535.342432068120 -0.000000154856 -535.342432100871 -0.000000032751 -535.342432104494 -0.000000003623 -535.342432104543 -0.000000000049 -535.342432105 9 5.335529102656e+02 -2.025303188792e+03 5.770716199517e+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. PT458.400S Mon Apr 24 14:16:03 2023 -19.14379 -19.14169 -19.12958 -19.12188 -19.11781 -19.11574 -19.10347 -1.03850 -1.02669 -1.01731 -1.01402 -1.00410 -0.99966 -0.98523 -0.56100 -0.55420 -0.54269 -0.53504 -0.52973 -0.52456 -0.51485 -0.44505 -0.43324 -0.41894 -0.40047 -0.38518 -0.38021 -0.35646 -0.34348 -0.33675 -0.32847 -0.32040 -0.31830 -0.31255 -0.30138 -0.00711 0.02767 0.03374 0.04098 0.05847 0.07998 0.10058 0.10546 0.11056 0.11678 0.13020 0.13869 0.14434 0.15088 0.16356 0.16672 0.17621 0.18746 0.18987 0.19684 0.20294 0.20758 0.21281 0.22483 0.23099 0.23760 0.24896 0.25140 0.25901 0.26111 0.27598 0.28082 0.28601 0.29477 0.31060 0.31610 0.32086 0.33236 0.36225 0.39036 0.40078 0.41358 0.47238 0.47406 0.47990 0.48734 0.50026 0.50440 0.51788 0.52811 0.54631 0.54843 0.56493 0.57997 0.58919 0.60048 0.60142 0.61611 0.62236 0.64652 0.65769 0.67339 0.68614 0.71696 0.72885 0.74152 0.75995 0.77319 0.77731 0.79370 0.81077 0.81351 0.81766 0.82899 0.84310 0.84972 0.85926 0.86786 0.87284 0.88598 0.89645 0.90198 0.90833 0.92067 0.93007 0.94301 0.94635 0.96494 0.97318 0.97367 0.98764 1.00208 1.01780 1.02150 1.03895 1.03981 1.05098 1.06536 1.07419 1.09420 1.10019 1.11158 1.11382 1.12220 1.12802 1.13416 1.14207 1.15952 1.16806 1.17032 1.19669 1.21149 1.21411 1.22951 1.24677 1.24945 1.25671 1.28023 1.28292 1.29609 1.29963 1.32319 1.33988 1.34901 1.36886 1.40623 1.42009 1.42769 1.45396 1.46450 1.49714 1.50813 1.51438 1.52356 1.53228 1.56260 1.57240 1.58336 1.58583 1.62092 1.62971 1.65035 1.67712 1.70208 1.73672 1.75678 1.80106 1.83186 1.83482 1.87253 1.93532 1.94120 1.95417 1.99634 2.08600 2.15264 2.18869 2.18974 2.21748 2.25522 2.26980 2.64939 2.68932 2.70861 2.72412 2.73512 2.74540 2.77249 2.78175 2.81728 2.84418 2.86124 2.87793 2.90848 2.94118 3.07501 3.09470 3.11954 3.14546 3.15407 3.16500 3.18845 3.20814 3.22380 3.26254 3.27685 3.29412 3.29976 3.30878 3.33621 3.35194 3.36267 3.37528 3.38180 3.39272 3.41009 3.42368 3.43375 3.44324 3.45757 3.46795 3.47742 3.49086 3.50081 3.51515 3.53740 3.54818 3.56288 3.58613 3.60620 3.77238 3.78920 3.81516 3.82480 3.84324 3.92612 3.95367 3.97895 4.00250 4.01269 4.01480 4.04017 4.07502 4.10097 4.11226 4.13991 4.15719 4.19866 4.21412 4.24662 4.26522 4.28972 4.31651 4.32431 4.33781 4.35801 4.38543 4.39412 4.61545 4.62946 4.64331 4.64664 4.65775 4.70410 4.71500 4.80432 4.81937 4.83901 4.84979 4.85796 4.88385 4.90362 5.06067 5.06231 5.09461 5.09833 5.10380 5.11745 5.13903 5.14387 5.16011 5.16257 5.17691 5.18236 5.21775 5.23602 5.24592 5.25718 5.25926 5.27295 5.28592 5.28936 5.31095 5.33012 5.35883 5.36506 5.38894 5.39542 5.41587 5.42064 5.44335 5.46207 5.46505 5.47593 5.48830 5.49523 5.51299 5.53014 5.55559 5.56608 5.57104 5.58709 5.59274 5.60043 5.60466 5.62706 5.63414 5.65206 5.69489 5.72460 5.74197 5.76884 5.78268 5.79862 5.80372 5.83847 5.84725 5.91236 6.91248 6.94042 6.95054 6.96640 6.97205 6.98877 7.00346 7.01791 7.02670 7.05134 7.06495 7.07908 7.08850 7.12845 14.34684 14.35495 14.35908 14.36857 14.37665 14.38075 14.39338 14.40513 14.40891 14.41626 14.42187 14.43105 14.43770 14.43986 14.45016 14.45135 14.46154 14.46513 14.47604 14.47976 14.49510 14.64851 14.66152 14.66371 14.67137 14.68325 14.68727 14.70092 15.03472 15.05285 15.05739 15.06255 15.07714 15.09837 15.10590 49.98173 49.99951 50.00752 50.01144 50.03667 50.04231 50.06279 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 -0.748482 0.511854 0.230821 0.227473 -0.745911 0.515564 -0.719093 0.229024 0.237852 0.484805 -0.661346 0.417393 -0.608094 0.265283 0.343062 -0.640314 0.389487 0.256693 -0.751229 0.398477 0.366682 -0.00000 -2.0384 -2.6568 0.1521 3.3521 -51.4054 -43.0907 -35.3041 -1.1677 1.5778 -5.0370 -8.1387 0.1761 7.9626 -1.1677 1.5778 -5.0370 -23.9412 -34.6941 1.4240 -13.8016 14.4386 5.1368 -3.2970 -3.6398 -2.5983 -19.8255 -967.9048 -593.4912 -236.0392 -52.2449 17.8451 8.5245 -18.3417 19.3929 -54.5981 -277.9036 -168.6050 -151.3850 8.2446 -21.1521 15.5932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF107 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3424321 RMSD=6.061e-09 Dipole=-1.0968061,-0.6955879,0.2290471 Quadrupole=-5.9356732,-1.4140994,7.3497725,1.1464932,-0.3045127,-2.2270211 PG=C01 [X(H14O7)] 0 -1.6842917765 2.2257289729 -0.364031665 0 -0.7586709699 2.1130338647 -0.0143597338 0 -2.0798641708 2.9541718299 0.1214287094 0 2.5102011122 0.7470683422 -2.2947279114 0 -1.1050491954 -1.9213592545 0.2966876218 0 -1.7247106799 -1.2921651451 -0.1636318574 0 -2.724512651 -0.1677237066 -0.8646271571 0 -2.8623488821 -0.1919465032 -1.8158963586 0 -1.6019267563 -2.7312937483 0.4462553682 0 -2.4126344038 0.7518975976 -0.6606427063 0 2.4332567033 0.6409968907 -1.3433158122 0 2.2169376257 -0.3010854162 -1.173201988 0 1.6986285805 -1.8240856003 -0.3790541006 0 1.8496990279 -1.6120956182 0.5530571711 0 0.7389825849 -1.9765201341 -0.4078482468 0 0.5862040644 -0.6615410456 2.0624456487 0 -0.1624387377 -1.1171228199 1.6245225196 0 0.4355874009 -0.7111816956 3.0106574357 0 0.7598133516 1.7808346616 0.5657905452 0 1.3859180333 1.5365445705 -0.1450805157 0 0.7606570093 1.0210969502 1.1733880555