Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF122 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:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3448;-3.136,.3074,.3231;-2.8323,-1.3725,.2979;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6534,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071406/Gau-2937.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071406/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF122 #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/ CONF122 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 1 1 1 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9667 0.9669 1.7462 0.9837 0.987 0.9586 1.6783 1.7073 0.9836 0.9583 1.7151 0.9579 1.714 0.9842 0.9702 1.7252 0.9585 0.9847 0.958 0.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 6 6 8 7 4 4 12 8 8 14 14 14 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 3 4 4 9 21 21 8 10 10 13 12 18 18 14 15 15 17 18 18 21 102.0253 98.6376 110.8078 105.4905 104.6658 114.1069 101.7195 113.2979 105.5995 163.7298 106.0025 105.1482 116.0645 135.6109 102.9299 106.1013 113.874 101.5176 105.376 106.2308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 5 13 11 5 1 5 13 11 5 4 6 14 18 21 4 6 14 18 21 11 7 16 16 19 11 7 16 16 19 14 1 4 5 8 14 1 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5133 167.6809 172.0539 170.8224 179.0186 181.9454 183.1443 185.4925 176.7536 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 9 9 21 21 6 9 6 10 7 7 4 4 12 12 8 8 15 15 1 1 1 1 5 5 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 11 11 11 11 7 7 7 7 19 19 8 8 13 13 16 16 16 16 16 16 16 16 12 18 12 18 8 10 8 10 20 20 13 13 14 15 14 17 14 17 17 18 17 18 145.2556 24.0155 40.4979 -80.7421 -111.7522 136.6143 6.8223 -104.8112 121.1315 -125.1625 -9.5561 108.953 -140.7488 -10.8595 4.3929 -112.5578 -111.2278 131.8216 -55.331 -166.3667 173.7675 62.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 372.8681790821 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= 4.62D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 34 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00185 0.00221 0.00282 0.00446 0.00491 0.00541 0.00899 0.01164 0.01545 0.01640 0.01837 0.01959 0.02415 0.02630 0.03182 0.03583 0.04079 0.04598 0.05577 0.05972 0.06226 0.06297 0.07073 0.07422 0.07530 0.07920 0.08356 0.08995 0.09739 0.10053 0.12650 0.14965 0.15249 0.15818 0.16267 0.16884 0.17105 0.19923 0.33136 0.47667 0.48738 0.49985 0.50254 0.50835 0.52699 0.53534 0.54363 0.55358 0.55823 0.55843 0.55997 0.56318 0.62021 0.91051 1.64813 3.84702 -5.31676536e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.83639 1.83591 3.33115 1.86313 1.86329 1.81717 3.24298 3.28887 1.85931 1.81613 3.29792 1.81532 3.31632 1.85616 1.83824 3.35205 1.81629 1.85904 1.81662 1.86925 1.77328 1.73615 1.98806 1.85307 1.85533 2.08564 1.81152 2.13382 1.86129 2.82137 1.86779 1.84839 2.22080 2.41132 1.87416 1.86377 2.14379 1.83202 1.85511 1.86444 2.88981 2.94622 2.90264 2.92217 2.93962 3.19101 3.22866 3.20187 3.21053 3.15680 2.84130 0.45380 1.01246 -1.37504 -2.07247 2.15215 0.11883 -1.93973 2.29137 -1.94178 0.07241 2.34687 -3.01969 -0.51617 -0.04572 -2.29557 -2.21557 1.81776 -0.34218 -2.41866 -2.97027 1.23643 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00003 0.00001 0.00020 0.00034 -0.00001 -0.00000 0.00023 0.00001 -0.00011 0.00006 0.00002 -0.00037 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00019 0.00044 -0.00004 0.00024 0.00022 0.00015 0.00028 0.00009 -0.00014 -0.00001 0.00005 0.00005 -0.00006 0.00001 -0.00004 -0.00051 -0.00002 0.00004 0.00001 0.00006 -0.00029 0.00020 -0.00020 -0.00000 0.00022 0.00014 -0.00012 -0.00011 -0.00002 0.00031 0.00012 0.00030 0.00011 -0.00059 -0.00095 -0.00027 -0.00064 0.00018 0.00045 0.00076 0.00124 -0.00059 -0.00077 -0.00052 0.00011 -0.00055 0.00007 0.00015 0.00041 0.00037 0.00062 -0.00000 0.00002 -0.00013 0.00000 0.00000 -0.00000 -0.00001 -0.00008 0.00000 -0.00000 -0.00011 -0.00000 -0.00005 0.00001 -0.00000 -0.00015 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00005 0.00012 -0.00001 -0.00004 0.00022 -0.00012 0.00012 -0.00003 -0.00005 -0.00002 -0.00000 0.00003 -0.00003 -0.00007 -0.00001 -0.00006 0.00004 0.00004 0.00000 -0.00029 0.00014 -0.00014 0.00026 -0.00017 -0.00015 -0.00027 -0.00014 0.00000 0.00007 -0.00025 -0.00015 -0.00027 -0.00018 -0.00028 -0.00028 -0.00003 -0.00002 -0.00016 -0.00014 0.00021 0.00026 0.00012 -0.00011 0.00029 0.00027 0.00025 0.00024 -0.00024 -0.00024 -0.00016 -0.00015 0.00001 -0.00000 -0.00020 0.00002 -0.00003 0.00001 0.00019 0.00026 -0.00000 -0.00001 0.00012 0.00001 -0.00016 0.00007 0.00002 -0.00053 -0.00000 0.00000 -0.00000 -0.00004 0.00003 -0.00014 0.00056 -0.00006 0.00019 0.00045 0.00003 0.00039 0.00005 -0.00019 -0.00003 0.00004 0.00008 -0.00009 -0.00005 -0.00005 -0.00057 0.00002 0.00008 0.00001 -0.00023 -0.00015 0.00006 0.00005 -0.00017 0.00007 -0.00013 -0.00026 -0.00011 0.00005 0.00006 -0.00004 0.00003 -0.00007 -0.00087 -0.00123 -0.00030 -0.00066 0.00001 0.00031 0.00098 0.00150 -0.00047 -0.00088 -0.00023 0.00038 -0.00030 0.00031 -0.00009 0.00017 0.00021 0.00047 1.83640 1.83590 3.33096 1.86314 1.86326 1.81718 3.24317 3.28914 1.85931 1.81612 3.29804 1.81533 3.31616 1.85623 1.83826 3.35152 1.81629 1.85904 1.81661 1.86921 1.77331 1.73601 1.98862 1.85302 1.85553 2.08609 1.81155 2.13422 1.86134 2.82118 1.86775 1.84843 2.22088 2.41123 1.87411 1.86372 2.14322 1.83204 1.85520 1.86445 2.88958 2.94606 2.90270 2.92223 2.93945 3.19108 3.22852 3.20160 3.21042 3.15685 2.84136 0.45376 1.01249 -1.37511 -2.07334 2.15092 0.11853 -1.94039 2.29138 -1.94146 0.07338 2.34836 -3.02016 -0.51705 -0.04595 -2.29520 -2.21587 1.81807 -0.34227 -2.41849 -2.97006 1.23690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000018 0.001401 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.651611e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9718 0.9715 1.7628 0.9859 0.986 0.9616 1.7161 1.7404 0.9839 0.9611 1.7452 0.9606 1.7549 0.9822 0.9728 1.7738 0.9611 0.9838 0.9613 0.9892 -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 2 2 3 6 6 9 6 6 8 7 4 4 12 8 8 14 14 14 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 3 4 4 9 21 21 8 10 10 13 12 18 18 14 15 15 17 18 18 21 101.6014 99.4742 113.9076 106.1733 106.3028 119.4985 103.7926 122.2589 106.6439 161.6528 107.0164 105.9051 127.2427 138.1584 107.3817 106.7862 122.83 104.9668 106.2902 106.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 5 13 11 5 1 5 13 11 4 6 14 18 21 4 6 14 18 11 7 16 16 19 11 7 16 16 14 1 4 5 8 14 1 4 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.5742 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8059 166.3089 167.4282 168.4279 182.8315 184.9885 183.4535 183.9498 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 3 3 9 9 21 21 6 9 6 10 7 7 4 4 12 12 8 8 15 1 1 1 1 5 5 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 11 11 11 11 7 7 7 7 19 19 8 8 13 13 16 16 16 16 16 16 16 12 18 12 18 8 10 8 10 20 20 13 13 14 15 14 17 14 17 17 18 17 162.7944 26.0007 58.0097 -78.784 -118.7439 123.3093 6.8083 -111.1386 131.2858 -111.2556 4.1486 134.4655 -173.0157 -29.5744 -2.6194 -131.5268 -126.9427 104.1499 -19.6053 -138.579 -170.184 -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) -0.0167957279 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:1.4032,.8971,1.4689;.8828,.0881,1.3732;.8762,1.5358,.9698;2.8129,.4112,.5602;-3.1459,1.2941,.3449;-3.136,.3074,.3231;-2.8323,-1.3725,.298;-1.8598,-1.3976,.1527;-3.3863,1.528,1.2429;-3.2174,-1.8161,-.4593;3.4822,.0314,-.0525;3.847,.7727,-.5373;-.2327,-.9668,-.1766;.5178,-1.3749,-.6655;-.312,-.0604,-.5132;2.0244,-1.7839,-1.3998;2.3607,-2.6436,-1.1423;2.6308,-1.1304,-.9816;-.6535,1.8517,-.3939;-.692,2.3884,-1.1864;-1.5878,1.7442,-.087; 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1.7544022 0.6820561 0.5641929 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= 4.98D-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 -2.00229035e-01 -4.32642977e-02 7.84586371e-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 0.002456311 -0.000089228 0.001205619 -0.002542126 -0.003378405 0.000003712 -0.002906961 0.002990424 -0.001994636 -0.000669598 0.001970122 0.001696490 0.001335644 0.001012716 -0.001355751 -0.001068310 -0.001821673 0.000781751 -0.001244987 0.002159452 0.001854444 0.002175277 -0.001514909 -0.000712394 -0.002193874 0.001348574 0.003067915 -0.001815641 -0.002833192 -0.002133544 0.000054956 -0.002864795 -0.000623648 0.002645921 0.002920498 -0.001231670 -0.000362361 -0.000022748 0.002829244 0.000020677 -0.000472906 -0.000653111 0.000371360 0.003362021 -0.001327210 -0.002346115 0.000614121 -0.000905243 0.001814914 -0.003557641 -0.000371059 0.002000094 0.000244163 0.000546336 0.003818367 -0.003751868 0.002360971 0.000168868 0.002587992 -0.002637128 -0.001712415 0.001097282 -0.000401089 0.003818367 0.001950852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.319726881723 -535.319727484097 -0.000000602374 -535.319727484324 -0.000000000227 -535.319727491990 -0.000000007666 -535.319727492193 -0.000000000204 -535.319727492204 -0.000000000011 -535.319727492 6 5.336117305216e+02 -2.010621269126e+03 5.696423122387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT5825.300S Mon Apr 24 14:15:20 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 -0.597374 0.293565 0.336361 0.403238 -0.682671 0.418419 -0.678808 0.420892 0.268799 0.264694 -0.675690 0.265626 -0.818260 0.464478 0.350732 -0.664196 0.262262 0.399309 -0.756413 0.287836 0.437201 -0.00000 -19.13798 -19.13104 -19.12818 -19.12434 -19.12425 -19.12060 -19.11845 -1.03396 -1.02341 -1.02125 -1.01361 -1.01105 -1.00459 -0.99732 -0.55993 -0.54824 -0.54708 -0.54069 -0.53359 -0.52943 -0.51959 -0.44385 -0.42870 -0.41348 -0.40501 -0.38771 -0.38139 -0.36419 -0.33670 -0.32917 -0.32860 -0.32507 -0.32376 -0.31661 -0.30920 -0.00091 0.02412 0.03592 0.05006 0.05455 0.07733 0.09627 0.10323 0.11771 0.12395 0.12902 0.13653 0.14566 0.15604 0.16181 0.16689 0.17000 0.18435 0.19602 0.19773 0.20913 0.21386 0.21828 0.22138 0.22803 0.23633 0.24373 0.25167 0.25775 0.26241 0.26990 0.27420 0.28292 0.29369 0.30631 0.32496 0.33075 0.35421 0.35835 0.40870 0.42132 0.46221 0.48635 0.48720 0.49554 0.49875 0.51621 0.54636 0.55950 0.57898 0.58693 0.59626 0.60338 0.61515 0.62200 0.64997 0.92088 0.92384 0.93301 0.94288 0.95088 0.95678 0.97888 0.99292 0.99577 1.01434 1.02397 1.03548 1.04124 1.05205 1.06458 1.07142 1.07989 1.09211 1.10417 1.11341 1.14175 1.19073 1.22946 1.25234 1.26757 1.27537 1.28847 1.30041 1.32258 1.33053 1.34973 1.36413 1.36799 1.37601 1.38259 1.39521 1.41458 1.42815 1.44460 1.44940 1.50547 1.52611 1.56285 1.57020 1.59716 1.61255 1.61839 1.63160 1.68008 1.70980 1.72828 1.75880 1.76666 1.78741 1.84472 1.85904 2.01147 2.01581 2.02092 2.02379 2.03217 2.10300 2.18237 2.21252 2.29162 2.29964 2.31094 2.31676 2.35506 2.37273 2.45453 2.46984 2.48271 2.49571 2.50524 2.59224 2.61824 2.66118 2.68564 2.69506 2.71008 2.72402 2.75981 2.83109 3.06323 3.08668 3.09430 3.09694 3.11057 3.11381 3.13654 3.14169 3.14476 3.15528 3.16230 3.18588 3.20821 3.22402 3.29536 3.30456 3.30659 3.31007 3.31703 3.34490 3.38602 3.66642 3.67751 3.68532 3.70423 3.72680 3.73233 3.79622 3.87693 3.88499 3.89300 3.89786 3.90869 3.92572 3.95466 4.96346 4.96595 4.98052 4.98110 4.98666 5.02272 5.08429 5.37007 5.37129 5.37862 5.39262 5.39720 5.43453 5.45701 5.61904 5.63563 5.63936 5.65020 5.66490 5.66639 5.70007 49.85900 49.86452 49.87634 49.89042 49.90485 49.91788 49.93829 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 -0.607650 0.302579 0.334916 0.401891 -0.671998 0.406440 -0.677938 0.408789 0.270218 0.273195 -0.692518 0.277250 -0.813519 0.464288 0.355607 -0.673169 0.269730 0.403059 -0.754618 0.300298 0.423150 -0.00000 -1.13767562e-01 -3.58708645e-02 6.92350432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2892 -0.0912 1.7598 1.7857 -40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787 1.7946 5.3701 -7.1648 -0.2649 2.1567 -4.2787 24.4938 18.6500 14.6788 1.3513 -1.1814 -4.7864 -13.3621 -11.3037 9.7837 -15.7295 -1436.8914 -446.9715 -183.4989 -39.1471 95.9828 -10.8944 -20.4006 -16.2016 -32.0271 -199.4986 -323.2577 -128.1234 11.2277 -7.3569 21.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3197275 7.623E-9 8.628E-6 1.2648352,4.603427,-5.8682622,1.3438665,-2.2899645,0.3369842 C01 [X(H14O7)] -0.1416355 0.268322 -0.6336573 0.000007059 -0.000008215 -0.000026601 0.000004352 0.000008116 0.000004785 -0.000008445 0.000007641 0.000006812 0.000005690 0.000000493 0.000011992 0.000011086 0.000011262 0.000015367 0.000012381 0.000000601 -0.000007569 -0.000007497 0.000006687 0.000011778 -0.000008655 -0.000001154 -0.000019602 -0.000011896 -0.000010182 -0.000004181 0.000012164 -0.000002010 0.000005835 -0.000006668 0.000000655 -0.000004722 -0.000006105 -0.000001602 0.000000002 -0.000006025 0.000002788 0.000010446 0.000004486 0.000002173 -0.000004275 -0.000004103 -0.000006235 0.000000063 0.000017172 0.000007337 0.000006711 -0.000013062 0.000002111 0.000002783 -0.000006688 -0.000006917 -0.000006605 -0.000002159 -0.000000857 0.000008091 0.000000312 -0.000008110 0.000005044 0.000006602 -0.000004579 -0.000016153 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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF122 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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; Optimization 7H2O-solo/ CONF122 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/CONF122/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 1 1 1 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9718 0.9715 1.7628 0.9859 0.986 0.9616 1.7161 1.7404 0.9839 0.9611 1.7452 0.9606 1.7549 0.9822 0.9728 1.7738 0.9611 0.9838 0.9613 0.9892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 6 6 8 7 4 4 12 8 8 14 14 14 17 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 16 16 16 19 3 4 4 9 21 21 8 10 10 13 12 18 18 14 15 15 17 18 18 21 101.6014 99.4742 113.9076 106.1733 106.3028 119.4985 103.7926 122.2589 106.6439 161.6528 107.0164 105.9051 127.2427 138.1584 107.3817 106.7862 122.83 104.9668 106.2902 106.8246 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 5 13 11 5 1 5 13 11 5 4 6 14 18 21 4 6 14 18 21 11 7 16 16 19 11 7 16 16 19 14 1 4 5 8 14 1 4 5 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.5742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8059 166.3089 167.4282 168.4279 182.8315 184.9885 183.4535 183.9498 180.8714 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 9 9 21 21 6 9 6 10 7 7 4 4 12 12 8 8 15 15 1 1 1 1 5 5 5 5 5 5 7 7 8 8 11 11 11 11 13 13 13 13 11 11 11 11 7 7 7 7 19 19 8 8 13 13 16 16 16 16 16 16 16 16 12 18 12 18 8 10 8 10 20 20 13 13 14 15 14 17 14 17 17 18 17 18 162.7944 26.0007 58.0097 -78.784 -118.7439 123.3093 6.8083 -111.1386 131.2858 -111.2556 4.1486 134.4655 -173.0157 -29.5744 -2.6194 -131.5268 -126.9427 104.1499 -19.6053 -138.579 -170.184 70.8423 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00053 0.00064 0.00129 0.00166 0.00323 0.00412 0.00522 0.00570 0.00773 0.00868 0.01253 0.01339 0.01504 0.01530 0.01580 0.01659 0.01826 0.01896 0.01994 0.02137 0.02158 0.02344 0.02463 0.02486 0.02710 0.02893 0.02997 0.03263 0.04541 0.05876 0.06402 0.06744 0.07540 0.08294 0.09225 0.11932 0.12518 0.13593 0.24232 0.44008 0.44773 0.45529 0.45923 0.46588 0.47464 0.49150 0.49796 0.50356 0.54156 0.54261 0.54293 0.54319 0.54475 0.58630 1.37873 2.72495 Angle between quadratic step and forces= 82.50 degrees. 1 2 3 0.00139779 0.00000137 0.00000000 0.00000123 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.83639 1.83591 3.33115 1.86313 1.86329 1.81717 3.24298 3.28887 1.85931 1.81613 3.29792 1.81532 3.31632 1.85616 1.83824 3.35205 1.81629 1.85904 1.81662 1.86925 1.77328 1.73615 1.98806 1.85307 1.85533 2.08564 1.81152 2.13382 1.86129 2.82137 1.86779 1.84839 2.22080 2.41132 1.87416 1.86377 2.14379 1.83202 1.85511 1.86444 2.88981 2.94622 2.90264 2.92217 2.93962 3.19101 3.22866 3.20187 3.21053 3.15680 2.84130 0.45380 1.01246 -1.37504 -2.07247 2.15215 0.11883 -1.93973 2.29137 -1.94178 0.07241 2.34687 -3.01969 -0.51617 -0.04572 -2.29557 -2.21557 1.81776 -0.34218 -2.41866 -2.97027 1.23643 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00046 0.00001 0.00000 -0.00002 -0.00004 -0.00034 0.00003 -0.00002 -0.00044 -0.00001 -0.00018 0.00004 -0.00000 -0.00039 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00018 0.00107 -0.00003 0.00002 0.00158 -0.00028 0.00090 0.00002 -0.00024 -0.00003 0.00013 -0.00027 -0.00041 -0.00017 -0.00003 -0.00150 -0.00004 0.00001 -0.00003 -0.00024 0.00004 0.00046 -0.00001 -0.00026 0.00002 -0.00081 -0.00074 -0.00010 -0.00034 -0.00015 0.00018 -0.00046 -0.00014 -0.00271 -0.00322 -0.00081 -0.00132 -0.00095 -0.00006 0.00291 0.00383 -0.00122 -0.00254 0.00021 0.00208 0.00035 0.00222 -0.00292 -0.00189 -0.00136 -0.00033 -0.00003 -0.00000 -0.00046 0.00001 0.00000 -0.00002 -0.00004 -0.00034 0.00003 -0.00002 -0.00044 -0.00001 -0.00018 0.00004 -0.00000 -0.00039 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00018 0.00107 -0.00003 0.00002 0.00158 -0.00028 0.00090 0.00001 -0.00024 -0.00003 0.00013 -0.00027 -0.00041 -0.00017 -0.00003 -0.00150 -0.00005 0.00001 -0.00003 -0.00024 0.00004 0.00046 -0.00001 -0.00026 0.00002 -0.00081 -0.00074 -0.00010 -0.00034 -0.00015 0.00018 -0.00046 -0.00014 -0.00270 -0.00322 -0.00081 -0.00132 -0.00095 -0.00006 0.00291 0.00383 -0.00122 -0.00254 0.00021 0.00208 0.00035 0.00222 -0.00292 -0.00189 -0.00136 -0.00033 1.83636 1.83590 3.33069 1.86313 1.86330 1.81715 3.24294 3.28853 1.85934 1.81611 3.29748 1.81531 3.31614 1.85620 1.83824 3.35166 1.81629 1.85903 1.81660 1.86921 1.77333 1.73634 1.98913 1.85304 1.85535 2.08723 1.81124 2.13473 1.86130 2.82113 1.86776 1.84853 2.22053 2.41090 1.87399 1.86374 2.14229 1.83197 1.85512 1.86441 2.88957 2.94626 2.90309 2.92216 2.93936 3.19103 3.22784 3.20113 3.21043 3.15646 2.84115 0.45398 1.01200 -1.37518 -2.07518 2.14893 0.11802 -1.94106 2.29042 -1.94184 0.07532 2.35070 -3.02092 -0.51871 -0.04550 -2.29350 -2.21522 1.81997 -0.34510 -2.42055 -2.97163 1.23610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000018 0.005133 0.001398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.144679e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 372.0640609867 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) -0.0165621135 0.000000 0.971776 0.000000 0.971519 1.505961 0.000000 1.762769 2.148404 2.332227 0.000000 4.332300 3.991165 3.786956 5.893580 0.000000 4.365621 3.819856 3.984510 5.843417 0.986013 0.000000 4.621117 3.793554 4.534789 5.803195 2.712042 1.740397 0.000000 3.979035 3.096572 3.947927 4.977603 3.032215 2.193979 0.983905 0.000000 4.470510 4.212757 4.008576 6.154254 0.961604 1.557276 3.163330 3.577039 0.000000 5.478019 4.621814 5.373818 6.537090 3.354828 2.395435 0.961053 1.559924 3.878408 0.000000 2.727943 2.964644 3.248587 0.985924 6.718541 6.609216 6.410261 5.519157 7.042500 7.063942 0.000000 3.255322 3.689704 3.635597 1.564986 7.274830 7.267691 7.215824 6.336720 7.590791 7.881955 0.960627 0.000000 2.902448 2.080282 2.906189 3.481135 3.745990 3.262103 2.696916 1.745184 4.348511 3.218576 3.918628 4.702418 0.000000 3.172476 2.433135 3.305197 3.218479 4.707058 4.238074 3.544271 2.562141 5.315280 3.941945 3.415367 4.218025 0.982236 0.000000 2.788180 2.210552 2.477076 3.472520 3.364083 3.107775 3.045743 2.237455 4.052820 3.588698 3.981672 4.621642 0.972754 1.569370 0.000000 3.921386 3.460363 4.205052 3.070711 6.391812 5.991676 5.283481 4.300220 6.980676 5.612658 2.722052 3.426005 2.736973 1.773829 3.089255 0.000000 4.620439 4.110199 5.021974 3.674144 7.128715 6.643265 5.736046 4.772314 7.691070 5.992381 3.193176 3.908013 3.395588 2.432874 3.907037 0.961140 0.000000 3.411675 3.159344 3.783242 2.236093 6.516044 6.220685 5.695648 4.723208 7.020975 6.157213 1.754923 2.458263 3.066428 2.239552 3.304589 0.983761 1.556285 0.000000 2.866227 2.852972 2.001206 3.967658 2.692423 3.055347 3.967690 3.531241 3.292313 4.629588 4.691567 5.051571 2.831540 3.449232 1.952885 4.691235 5.598753 4.622667 0.000000 3.659427 3.748431 2.736185 4.572021 3.186468 3.677184 4.698762 4.304802 3.826062 5.262688 5.219802 5.447716 3.596835 4.114679 2.646354 5.201871 6.141588 5.143054 0.961311 0.000000 3.279878 3.137775 2.505575 4.643670 1.716111 2.206185 3.421273 3.218253 2.344111 4.105420 5.430596 5.867480 3.043360 3.851674 2.318456 5.316842 6.170510 5.323528 0.989164 1.566213 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:.8374,-1.4416,-1.0488;.5174,-.5248,-1.0873;.328,-1.7951,-.3009;2.5346,-1.1413,-.6789;-3.3044,-.7781,.0349;-3.1478,.1524,-.2513;-2.5164,1.7162,-.6812;-1.5683,1.6654,-.4231;-3.6184,-1.2483,-.7429;-2.8612,2.53,-.3039;3.3985,-.7413,-.4227;3.939,-1.4478,-.0602;-.0381,1.0525,.15;.8558,1.3995,.3627;-.2297,.3533,.7987;2.5884,1.6131,.6774;3.0955,2.3488,.3232;3.012,.7948,.333;-.9562,-1.4174,1.1867;-1.0688,-1.8213,2.0518;-1.8618,-1.2933,.8086; 1.7544022 0.6820561 0.5641929 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= 4.98D-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 -535.319727492199 -535.319727492 1 5.336117295069e+02 -2.010621254930e+03 5.696422990576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068007. 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= 3.08D+01 1.17D+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= 1.71D+00 2.26D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.48D-02 1.54D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.75D-05 9.74D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 7.94D-08 2.52D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 5.61D-11 6.71D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.42D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.674 -0.075 63.072 1.285 -0.298 53.680 73.421 -0.075 73.983 1.520 -1.297 66.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1542.600S Mon Apr 24 14:18:33 2023 -19.13798 -19.13104 -19.12818 -19.12434 -19.12425 -19.12060 -19.11845 -1.03396 -1.02341 -1.02125 -1.01361 -1.01105 -1.00459 -0.99732 -0.55993 -0.54824 -0.54708 -0.54069 -0.53359 -0.52943 -0.51959 -0.44385 -0.42870 -0.41348 -0.40501 -0.38771 -0.38139 -0.36419 -0.33670 -0.32917 -0.32860 -0.32507 -0.32376 -0.31661 -0.30920 -0.00091 0.02412 0.03592 0.05006 0.05455 0.07733 0.09627 0.10323 0.11771 0.12395 0.12902 0.13653 0.14566 0.15604 0.16181 0.16689 0.17000 0.18435 0.19602 0.19773 0.20913 0.21386 0.21828 0.22138 0.22803 0.23633 0.24373 0.25167 0.25775 0.26241 0.26990 0.27420 0.28292 0.29369 0.30631 0.32496 0.33075 0.35421 0.35835 0.40870 0.42132 0.46221 0.48635 0.48720 0.49554 0.49875 0.51621 0.54636 0.55950 0.57898 0.58693 0.59626 0.60338 0.61515 0.62200 0.64997 0.92088 0.92384 0.93301 0.94288 0.95088 0.95678 0.97888 0.99292 0.99577 1.01434 1.02397 1.03548 1.04124 1.05205 1.06458 1.07142 1.07989 1.09211 1.10417 1.11341 1.14175 1.19073 1.22946 1.25234 1.26757 1.27537 1.28847 1.30041 1.32258 1.33053 1.34973 1.36413 1.36799 1.37601 1.38259 1.39521 1.41458 1.42815 1.44460 1.44940 1.50547 1.52611 1.56285 1.57020 1.59716 1.61255 1.61839 1.63160 1.68008 1.70980 1.72828 1.75880 1.76666 1.78741 1.84472 1.85904 2.01147 2.01581 2.02092 2.02379 2.03217 2.10300 2.18237 2.21252 2.29162 2.29964 2.31094 2.31676 2.35506 2.37273 2.45453 2.46984 2.48271 2.49571 2.50524 2.59224 2.61824 2.66118 2.68564 2.69506 2.71008 2.72402 2.75981 2.83109 3.06323 3.08668 3.09430 3.09694 3.11057 3.11381 3.13654 3.14169 3.14476 3.15528 3.16230 3.18588 3.20821 3.22402 3.29536 3.30456 3.30659 3.31007 3.31703 3.34490 3.38602 3.66642 3.67751 3.68532 3.70423 3.72680 3.73233 3.79622 3.87693 3.88499 3.89300 3.89786 3.90869 3.92572 3.95466 4.96346 4.96595 4.98052 4.98110 4.98666 5.02272 5.08429 5.37007 5.37129 5.37862 5.39262 5.39720 5.43453 5.45701 5.61904 5.63563 5.63936 5.65020 5.66490 5.66639 5.70007 49.85900 49.86452 49.87634 49.89042 49.90485 49.91788 49.93829 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 -0.607650 0.302579 0.334916 0.401891 -0.671998 0.406440 -0.677938 0.408789 0.270218 0.273195 -0.692517 0.277250 -0.813519 0.464288 0.355607 -0.673169 0.269730 0.403059 -0.754618 0.300298 0.423150 -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 0.029845 0.004660 0.004046 -0.013377 0.006376 -0.000380 -0.031170 -0.00000 -1.13767334e-01 -3.58710185e-02 6.92350461e-01 6.86739416e+01 -7.53466297e-02 6.30715876e+01 1.28473226e+00 -2.98433217e-01 5.36795789e+01 -0.0017 -0.0010 -0.0008 1.2652 3.0113 3.3020 23.8459 38.9009 49.4829 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 23.8430 38.8997 49.4826 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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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; 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=readoutput=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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; 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/ CONF122 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 35 372.0640609867 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) -0.0165621135 0.000000 0.971776 0.000000 0.971519 1.505961 0.000000 1.762769 2.148404 2.332227 0.000000 4.332300 3.991165 3.786956 5.893580 0.000000 4.365621 3.819856 3.984510 5.843417 0.986013 0.000000 4.621117 3.793554 4.534789 5.803195 2.712042 1.740397 0.000000 3.979035 3.096572 3.947927 4.977603 3.032215 2.193979 0.983905 0.000000 4.470510 4.212757 4.008576 6.154254 0.961604 1.557276 3.163330 3.577039 0.000000 5.478019 4.621814 5.373818 6.537090 3.354828 2.395435 0.961053 1.559924 3.878408 0.000000 2.727943 2.964644 3.248587 0.985924 6.718541 6.609216 6.410261 5.519157 7.042500 7.063942 0.000000 3.255322 3.689704 3.635597 1.564986 7.274830 7.267691 7.215824 6.336720 7.590791 7.881955 0.960627 0.000000 2.902448 2.080282 2.906189 3.481135 3.745990 3.262103 2.696916 1.745184 4.348511 3.218576 3.918628 4.702418 0.000000 3.172476 2.433135 3.305197 3.218479 4.707058 4.238074 3.544271 2.562141 5.315280 3.941945 3.415367 4.218025 0.982236 0.000000 2.788180 2.210552 2.477076 3.472520 3.364083 3.107775 3.045743 2.237455 4.052820 3.588698 3.981672 4.621642 0.972754 1.569370 0.000000 3.921386 3.460363 4.205052 3.070711 6.391812 5.991676 5.283481 4.300220 6.980676 5.612658 2.722052 3.426005 2.736973 1.773829 3.089255 0.000000 4.620439 4.110199 5.021974 3.674144 7.128715 6.643265 5.736046 4.772314 7.691070 5.992381 3.193176 3.908013 3.395588 2.432874 3.907037 0.961140 0.000000 3.411675 3.159344 3.783242 2.236093 6.516044 6.220685 5.695648 4.723208 7.020975 6.157213 1.754923 2.458263 3.066428 2.239552 3.304589 0.983761 1.556285 0.000000 2.866227 2.852972 2.001206 3.967658 2.692423 3.055347 3.967690 3.531241 3.292313 4.629588 4.691567 5.051571 2.831540 3.449232 1.952885 4.691235 5.598753 4.622667 0.000000 3.659427 3.748431 2.736185 4.572021 3.186468 3.677184 4.698762 4.304802 3.826062 5.262688 5.219802 5.447716 3.596835 4.114679 2.646354 5.201871 6.141588 5.143054 0.961311 0.000000 3.279878 3.137775 2.505575 4.643670 1.716111 2.206185 3.421273 3.218253 2.344111 4.105420 5.430596 5.867480 3.043360 3.851674 2.318456 5.316842 6.170510 5.323528 0.989164 1.566213 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:.8374,-1.4416,-1.0488;.5174,-.5248,-1.0873;.328,-1.7951,-.3009;2.5346,-1.1413,-.6789;-3.3044,-.7781,.0349;-3.1478,.1524,-.2513;-2.5164,1.7162,-.6812;-1.5683,1.6654,-.4231;-3.6184,-1.2483,-.7429;-2.8612,2.53,-.3039;3.3985,-.7413,-.4227;3.939,-1.4478,-.0602;-.0381,1.0525,.15;.8558,1.3995,.3627;-.2297,.3533,.7987;2.5884,1.6131,.6774;3.0955,2.3488,.3232;3.012,.7948,.333;-.9562,-1.4174,1.1867;-1.0688,-1.8213,2.0518;-1.8618,-1.2933,.8086; 1.7544022 0.6820561 0.5641929 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= 4.98D-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 -535.319727492198 -535.319727492 1 5.336117308359e+02 -2.010621255598e+03 5.696422983971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT22.900S Mon Apr 24 14:18:36 2023 -19.13798 -19.13104 -19.12818 -19.12434 -19.12425 -19.12060 -19.11845 -1.03396 -1.02341 -1.02125 -1.01361 -1.01105 -1.00459 -0.99732 -0.55993 -0.54824 -0.54708 -0.54069 -0.53359 -0.52943 -0.51959 -0.44385 -0.42870 -0.41348 -0.40501 -0.38771 -0.38139 -0.36419 -0.33670 -0.32917 -0.32860 -0.32507 -0.32376 -0.31661 -0.30920 -0.00091 0.02412 0.03592 0.05006 0.05455 0.07733 0.09627 0.10323 0.11771 0.12395 0.12902 0.13653 0.14566 0.15604 0.16181 0.16689 0.17000 0.18435 0.19602 0.19773 0.20913 0.21386 0.21828 0.22138 0.22803 0.23633 0.24373 0.25167 0.25775 0.26241 0.26990 0.27420 0.28292 0.29369 0.30631 0.32496 0.33075 0.35421 0.35835 0.40870 0.42132 0.46221 0.48635 0.48720 0.49554 0.49875 0.51621 0.54636 0.55950 0.57898 0.58693 0.59626 0.60338 0.61515 0.62200 0.64997 0.92088 0.92384 0.93301 0.94288 0.95088 0.95678 0.97888 0.99292 0.99577 1.01434 1.02397 1.03548 1.04124 1.05205 1.06458 1.07142 1.07989 1.09211 1.10417 1.11341 1.14175 1.19073 1.22946 1.25234 1.26757 1.27537 1.28847 1.30041 1.32258 1.33053 1.34973 1.36413 1.36799 1.37601 1.38259 1.39521 1.41458 1.42815 1.44460 1.44940 1.50547 1.52611 1.56285 1.57020 1.59716 1.61255 1.61839 1.63160 1.68008 1.70980 1.72828 1.75880 1.76666 1.78741 1.84472 1.85904 2.01147 2.01581 2.02092 2.02379 2.03217 2.10300 2.18237 2.21252 2.29162 2.29964 2.31094 2.31676 2.35506 2.37273 2.45453 2.46984 2.48271 2.49571 2.50524 2.59224 2.61824 2.66118 2.68564 2.69506 2.71008 2.72402 2.75981 2.83109 3.06323 3.08668 3.09430 3.09694 3.11057 3.11381 3.13654 3.14169 3.14476 3.15528 3.16230 3.18588 3.20821 3.22402 3.29536 3.30456 3.30659 3.31007 3.31703 3.34490 3.38602 3.66642 3.67751 3.68532 3.70423 3.72680 3.73233 3.79622 3.87693 3.88499 3.89300 3.89786 3.90869 3.92572 3.95466 4.96346 4.96595 4.98052 4.98110 4.98666 5.02272 5.08429 5.37007 5.37129 5.37862 5.39262 5.39720 5.43453 5.45701 5.61904 5.63563 5.63936 5.65020 5.66490 5.66639 5.70007 49.85900 49.86452 49.87634 49.89042 49.90485 49.91788 49.93829 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 -0.607649 0.302579 0.334916 0.401891 -0.671998 0.406440 -0.677938 0.408789 0.270218 0.273195 -0.692518 0.277250 -0.813519 0.464288 0.355607 -0.673168 0.269730 0.403059 -0.754618 0.300298 0.423150 -0.00000 -0.2892 -0.0912 1.7598 1.7857 -40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787 1.7946 5.3701 -7.1648 -0.2649 2.1567 -4.2787 24.4938 18.6500 14.6788 1.3513 -1.1814 -4.7864 -13.3621 -11.3037 9.7837 -15.7295 -1436.8914 -446.9714 -183.4989 -39.1471 95.9828 -10.8944 -20.4006 -16.2016 -32.0271 -199.4986 -323.2577 -128.1234 11.2277 -7.3569 21.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF122 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3197275 RMSD=1.631e-09 Dipole=-0.1416355,0.2683222,-0.6336576 Quadrupole=1.264835,4.6034271,-5.8682621,1.3438665,-2.289965,0.3369854 PG=C01 [X(H14O7)] 0 1.1696574641 0.8713514506 1.3111237969 0 0.6684863446 0.0617629925 1.1168506401 0 0.7047098659 1.5251669725 0.7632201032 0 2.7442268822 0.397317216 0.6760040941 0 -3.0725966834 1.3391388822 0.5672966192 0 -3.0976483591 0.3536123949 0.5490906891 0 -2.7828892033 -1.3537526248 0.4273789049 0 -1.8606431308 -1.3986135929 0.0874998925 0 -3.2387682052 1.5944949443 1.4793617199 0 -3.3097289506 -1.9341184285 -0.1287126658 0 3.4905927216 -0.0536763397 0.2160170679 0 4.1455534207 0.6199194141 0.015767306 0 -0.2702008236 -0.9269377958 -0.4544264384 0 0.5188957578 -1.3473868972 -0.8610434821 0 -0.3473951294 -0.0388887273 -0.84386162 0 2.1491239642 -1.7640126588 -1.4225130787 0 2.5106897517 -2.6523390889 -1.3597737676 0 2.7520052631 -1.1835430699 -0.9054298938 0 -0.709663868 1.8659104402 -0.610922599 0 -0.7830537651 2.53099219 -1.301139661 0 -1.5990846699 1.7975257024 -0.1834891017 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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; 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/ CONF122 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 35 372.0640609867 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) -0.0165621135 0.000000 0.971776 0.000000 0.971519 1.505961 0.000000 1.762769 2.148404 2.332227 0.000000 4.332300 3.991165 3.786956 5.893580 0.000000 4.365621 3.819856 3.984510 5.843417 0.986013 0.000000 4.621117 3.793554 4.534789 5.803195 2.712042 1.740397 0.000000 3.979035 3.096572 3.947927 4.977603 3.032215 2.193979 0.983905 0.000000 4.470510 4.212757 4.008576 6.154254 0.961604 1.557276 3.163330 3.577039 0.000000 5.478019 4.621814 5.373818 6.537090 3.354828 2.395435 0.961053 1.559924 3.878408 0.000000 2.727943 2.964644 3.248587 0.985924 6.718541 6.609216 6.410261 5.519157 7.042500 7.063942 0.000000 3.255322 3.689704 3.635597 1.564986 7.274830 7.267691 7.215824 6.336720 7.590791 7.881955 0.960627 0.000000 2.902448 2.080282 2.906189 3.481135 3.745990 3.262103 2.696916 1.745184 4.348511 3.218576 3.918628 4.702418 0.000000 3.172476 2.433135 3.305197 3.218479 4.707058 4.238074 3.544271 2.562141 5.315280 3.941945 3.415367 4.218025 0.982236 0.000000 2.788180 2.210552 2.477076 3.472520 3.364083 3.107775 3.045743 2.237455 4.052820 3.588698 3.981672 4.621642 0.972754 1.569370 0.000000 3.921386 3.460363 4.205052 3.070711 6.391812 5.991676 5.283481 4.300220 6.980676 5.612658 2.722052 3.426005 2.736973 1.773829 3.089255 0.000000 4.620439 4.110199 5.021974 3.674144 7.128715 6.643265 5.736046 4.772314 7.691070 5.992381 3.193176 3.908013 3.395588 2.432874 3.907037 0.961140 0.000000 3.411675 3.159344 3.783242 2.236093 6.516044 6.220685 5.695648 4.723208 7.020975 6.157213 1.754923 2.458263 3.066428 2.239552 3.304589 0.983761 1.556285 0.000000 2.866227 2.852972 2.001206 3.967658 2.692423 3.055347 3.967690 3.531241 3.292313 4.629588 4.691567 5.051571 2.831540 3.449232 1.952885 4.691235 5.598753 4.622667 0.000000 3.659427 3.748431 2.736185 4.572021 3.186468 3.677184 4.698762 4.304802 3.826062 5.262688 5.219802 5.447716 3.596835 4.114679 2.646354 5.201871 6.141588 5.143054 0.961311 0.000000 3.279878 3.137775 2.505575 4.643670 1.716111 2.206185 3.421273 3.218253 2.344111 4.105420 5.430596 5.867480 3.043360 3.851674 2.318456 5.316842 6.170510 5.323528 0.989164 1.566213 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:.8374,-1.4416,-1.0488;.5174,-.5248,-1.0873;.328,-1.7951,-.3009;2.5346,-1.1413,-.6789;-3.3044,-.7781,.0349;-3.1478,.1524,-.2513;-2.5164,1.7162,-.6812;-1.5683,1.6654,-.4231;-3.6184,-1.2483,-.7429;-2.8612,2.53,-.3039;3.3985,-.7413,-.4227;3.939,-1.4478,-.0602;-.0381,1.0525,.15;.8558,1.3995,.3627;-.2297,.3533,.7987;2.5884,1.6131,.6774;3.0955,2.3488,.3232;3.012,.7948,.333;-.9562,-1.4174,1.1867;-1.0688,-1.8213,2.0518;-1.8618,-1.2933,.8086; 1.7544022 0.6820561 0.5641929 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= 4.98D-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 -535.319727492198 -535.319727492 1 5.336117308359e+02 -2.010621255598e+03 5.696422983971e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.5167 164.94 0.0183 0.000 35 36 0.68775 -535.043493423 2 Singlet-A 7.7291 160.41 0.0745 0.000 32 37 -0.10240 34 36 0.64765 34 37 0.16499 3 Singlet-A 7.8929 157.08 0.0516 0.000 31 37 0.12626 32 36 0.50341 33 36 -0.35972 34 37 -0.19301 4 Singlet-A 7.9451 156.05 0.0621 0.000 30 36 0.51186 30 37 -0.17679 31 36 0.13546 32 36 0.23960 33 36 0.25387 33 37 0.11757 5 Singlet-A 7.9521 155.91 0.0403 0.000 29 36 -0.10626 30 36 -0.37781 32 36 0.25546 33 36 0.39097 33 37 0.22575 35 37 -0.15838 6 Singlet-A 8.0029 154.92 0.0607 0.000 30 36 -0.10982 31 36 0.64006 32 37 0.13450 33 37 -0.10448 7 Singlet-A 8.0588 153.85 0.0552 0.000 29 36 0.64097 29 38 -0.17182 8 Singlet-A 8.3256 148.92 0.0121 0.000 32 36 0.11161 33 36 0.23158 35 37 0.62195 9 Singlet-A 8.4150 147.34 0.0041 0.000 31 36 0.11615 32 36 0.18675 32 37 -0.10438 33 36 -0.12978 33 40 0.10786 34 36 -0.22450 34 37 0.52974 35 37 -0.10864 10 Singlet-A 8.5633 144.79 0.0300 0.000 32 36 -0.15842 32 37 0.14528 32 39 0.11886 33 36 -0.22986 33 37 0.50819 34 38 0.12813 34 39 -0.12339 34 40 0.10095 35 37 0.18926 11 Singlet-A 8.6049 144.09 0.0047 0.000 32 36 0.10052 32 37 0.16159 32 38 -0.17462 33 38 0.13503 34 37 0.10200 34 38 -0.21915 35 38 0.52291 12 Singlet-A 8.7300 142.02 0.0136 0.000 31 36 -0.15147 31 37 0.25735 31 38 0.10466 32 37 0.46980 34 37 0.17749 35 38 -0.28324 13 Singlet-A 8.7580 141.57 0.0027 0.000 30 38 0.11963 31 37 0.31500 31 38 -0.16614 32 36 -0.11268 32 38 0.30007 33 38 -0.15366 34 37 0.12263 34 38 0.18986 35 38 0.30690 14 Singlet-A 8.8016 140.86 0.0008 0.000 28 36 -0.17840 30 36 0.20269 30 37 0.33704 30 38 -0.17672 30 39 -0.20794 30 40 -0.16796 31 36 0.10226 31 37 0.28765 31 39 -0.13635 31 40 -0.10506 32 37 -0.12146 33 37 0.10311 15 Singlet-A 8.8913 139.44 0.0038 0.000 28 36 0.15811 30 37 0.24636 30 38 -0.11272 31 38 0.13247 33 37 -0.22691 34 38 0.40882 34 39 -0.18650 34 40 0.12020 35 39 -0.15503 35 40 0.11760 16 Singlet-A 8.9610 138.36 0.0123 0.000 28 36 0.34826 30 37 0.29945 31 37 -0.21773 31 38 -0.11846 32 37 0.17826 32 38 0.15207 34 37 0.11542 34 38 -0.21522 34 40 -0.14436 17 Singlet-A 8.9756 138.14 0.0066 0.000 32 37 0.13770 33 38 0.24523 33 39 -0.19595 33 40 0.17601 34 37 -0.19222 34 38 0.19423 35 39 0.46020 35 40 -0.15363 18 Singlet-A 9.0131 137.56 0.0091 0.000 28 36 0.48241 30 37 -0.11098 31 37 0.32965 32 37 -0.19299 32 38 -0.15110 19 Singlet-A 9.0411 137.13 0.0019 0.000 29 36 0.19729 29 37 0.44230 29 38 0.35753 29 39 0.12337 29 41 0.11695 30 38 0.11631 31 38 -0.17716 32 38 -0.11800 34 39 -0.10574 20 Singlet-A 9.0683 136.72 0.0012 0.000 29 37 0.19922 29 38 0.11341 31 38 0.37608 32 40 0.13038 33 37 0.19172 34 38 0.19001 34 39 0.31692 34 40 -0.18437 PT1369.900S Mon Apr 24 14:21:29 2023 -19.13798 -19.13104 -19.12818 -19.12434 -19.12425 -19.12060 -19.11845 -1.03396 -1.02341 -1.02125 -1.01361 -1.01105 -1.00459 -0.99732 -0.55993 -0.54824 -0.54708 -0.54069 -0.53359 -0.52943 -0.51959 -0.44385 -0.42870 -0.41348 -0.40501 -0.38771 -0.38139 -0.36419 -0.33670 -0.32917 -0.32860 -0.32507 -0.32376 -0.31661 -0.30920 -0.00091 0.02412 0.03592 0.05006 0.05455 0.07733 0.09627 0.10323 0.11771 0.12395 0.12902 0.13653 0.14566 0.15604 0.16181 0.16689 0.17000 0.18435 0.19602 0.19773 0.20913 0.21386 0.21828 0.22138 0.22803 0.23633 0.24373 0.25167 0.25775 0.26241 0.26990 0.27420 0.28292 0.29369 0.30631 0.32496 0.33075 0.35421 0.35835 0.40870 0.42132 0.46221 0.48635 0.48720 0.49554 0.49875 0.51621 0.54636 0.55950 0.57898 0.58693 0.59626 0.60338 0.61515 0.62200 0.64997 0.92088 0.92384 0.93301 0.94288 0.95088 0.95678 0.97888 0.99292 0.99577 1.01434 1.02397 1.03548 1.04124 1.05205 1.06458 1.07142 1.07989 1.09211 1.10417 1.11341 1.14175 1.19073 1.22946 1.25234 1.26757 1.27537 1.28847 1.30041 1.32258 1.33053 1.34973 1.36413 1.36799 1.37601 1.38259 1.39521 1.41458 1.42815 1.44460 1.44940 1.50547 1.52611 1.56285 1.57020 1.59716 1.61255 1.61839 1.63160 1.68008 1.70980 1.72828 1.75880 1.76666 1.78741 1.84472 1.85904 2.01147 2.01581 2.02092 2.02379 2.03217 2.10300 2.18237 2.21252 2.29162 2.29964 2.31094 2.31676 2.35506 2.37273 2.45453 2.46984 2.48271 2.49571 2.50524 2.59224 2.61824 2.66118 2.68564 2.69506 2.71008 2.72402 2.75981 2.83109 3.06323 3.08668 3.09430 3.09694 3.11057 3.11381 3.13654 3.14169 3.14476 3.15528 3.16230 3.18588 3.20821 3.22402 3.29536 3.30456 3.30659 3.31007 3.31703 3.34490 3.38602 3.66642 3.67751 3.68532 3.70423 3.72680 3.73233 3.79622 3.87693 3.88499 3.89300 3.89786 3.90869 3.92572 3.95466 4.96346 4.96595 4.98052 4.98110 4.98666 5.02272 5.08429 5.37007 5.37129 5.37862 5.39262 5.39720 5.43453 5.45701 5.61904 5.63563 5.63936 5.65020 5.66490 5.66639 5.70007 49.85900 49.86452 49.87634 49.89042 49.90485 49.91788 49.93829 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 -0.607649 0.302579 0.334916 0.401891 -0.671998 0.406440 -0.677938 0.408789 0.270218 0.273195 -0.692518 0.277250 -0.813519 0.464288 0.355607 -0.673168 0.269730 0.403059 -0.754618 0.300298 0.423150 -0.00000 -0.2892 -0.0912 1.7598 1.7857 -40.6402 -37.0647 -49.5996 -0.2649 2.1567 -4.2787 1.7946 5.3701 -7.1648 -0.2649 2.1567 -4.2787 24.4938 18.6500 14.6788 1.3513 -1.1814 -4.7864 -13.3621 -11.3037 9.7837 -15.7295 -1436.8914 -446.9714 -183.4989 -39.1471 95.9828 -10.8944 -20.4006 -16.2016 -32.0271 -199.4986 -323.2577 -128.1234 11.2277 -7.3569 21.6883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF122 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3197275 RMSD=1.631e-09 PG=C01 [X(H14O7)] 0 1.1696574641 0.8713514506 1.3111237969 0 0.6684863446 0.0617629925 1.1168506401 0 0.7047098659 1.5251669725 0.7632201032 0 2.7442268822 0.397317216 0.6760040941 0 -3.0725966834 1.3391388822 0.5672966192 0 -3.0976483591 0.3536123949 0.5490906891 0 -2.7828892033 -1.3537526248 0.4273789049 0 -1.8606431308 -1.3986135929 0.0874998925 0 -3.2387682052 1.5944949443 1.4793617199 0 -3.3097289506 -1.9341184285 -0.1287126658 0 3.4905927216 -0.0536763397 0.2160170679 0 4.1455534207 0.6199194141 0.015767306 0 -0.2702008236 -0.9269377958 -0.4544264384 0 0.5188957578 -1.3473868972 -0.8610434821 0 -0.3473951294 -0.0388887273 -0.84386162 0 2.1491239642 -1.7640126588 -1.4225130787 0 2.5106897517 -2.6523390889 -1.3597737676 0 2.7520052631 -1.1835430699 -0.9054298938 0 -0.709663868 1.8659104402 -0.610922599 0 -0.7830537651 2.53099219 -1.301139661 0 -1.5990846699 1.7975257024 -0.1834891017 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:1.1697,.8714,1.3111;.6685,.0618,1.1169;.7047,1.5252,.7632;2.7442,.3973,.676;-3.0726,1.3391,.5673;-3.0976,.3536,.5491;-2.7829,-1.3538,.4274;-1.8606,-1.3986,.0875;-3.2388,1.5945,1.4794;-3.3097,-1.9341,-.1287;3.4906,-.0537,.216;4.1456,.6199,.0158;-.2702,-.9269,-.4544;.5189,-1.3474,-.861;-.3474,-.0389,-.8439;2.1491,-1.764,-1.4225;2.5107,-2.6523,-1.3598;2.752,-1.1835,-.9054;-.7097,1.8659,-.6109;-.7831,2.531,-1.3011;-1.5991,1.7975,-.1835; 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/ CONF122 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 35 372.0640609867 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) -0.0165621135 0.000000 0.971776 0.000000 0.971519 1.505961 0.000000 1.762769 2.148404 2.332227 0.000000 4.332300 3.991165 3.786956 5.893580 0.000000 4.365621 3.819856 3.984510 5.843417 0.986013 0.000000 4.621117 3.793554 4.534789 5.803195 2.712042 1.740397 0.000000 3.979035 3.096572 3.947927 4.977603 3.032215 2.193979 0.983905 0.000000 4.470510 4.212757 4.008576 6.154254 0.961604 1.557276 3.163330 3.577039 0.000000 5.478019 4.621814 5.373818 6.537090 3.354828 2.395435 0.961053 1.559924 3.878408 0.000000 2.727943 2.964644 3.248587 0.985924 6.718541 6.609216 6.410261 5.519157 7.042500 7.063942 0.000000 3.255322 3.689704 3.635597 1.564986 7.274830 7.267691 7.215824 6.336720 7.590791 7.881955 0.960627 0.000000 2.902448 2.080282 2.906189 3.481135 3.745990 3.262103 2.696916 1.745184 4.348511 3.218576 3.918628 4.702418 0.000000 3.172476 2.433135 3.305197 3.218479 4.707058 4.238074 3.544271 2.562141 5.315280 3.941945 3.415367 4.218025 0.982236 0.000000 2.788180 2.210552 2.477076 3.472520 3.364083 3.107775 3.045743 2.237455 4.052820 3.588698 3.981672 4.621642 0.972754 1.569370 0.000000 3.921386 3.460363 4.205052 3.070711 6.391812 5.991676 5.283481 4.300220 6.980676 5.612658 2.722052 3.426005 2.736973 1.773829 3.089255 0.000000 4.620439 4.110199 5.021974 3.674144 7.128715 6.643265 5.736046 4.772314 7.691070 5.992381 3.193176 3.908013 3.395588 2.432874 3.907037 0.961140 0.000000 3.411675 3.159344 3.783242 2.236093 6.516044 6.220685 5.695648 4.723208 7.020975 6.157213 1.754923 2.458263 3.066428 2.239552 3.304589 0.983761 1.556285 0.000000 2.866227 2.852972 2.001206 3.967658 2.692423 3.055347 3.967690 3.531241 3.292313 4.629588 4.691567 5.051571 2.831540 3.449232 1.952885 4.691235 5.598753 4.622667 0.000000 3.659427 3.748431 2.736185 4.572021 3.186468 3.677184 4.698762 4.304802 3.826062 5.262688 5.219802 5.447716 3.596835 4.114679 2.646354 5.201871 6.141588 5.143054 0.961311 0.000000 3.279878 3.137775 2.505575 4.643670 1.716111 2.206185 3.421273 3.218253 2.344111 4.105420 5.430596 5.867480 3.043360 3.851674 2.318456 5.316842 6.170510 5.323528 0.989164 1.566213 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:.8374,-1.4416,-1.0488;.5174,-.5248,-1.0873;.328,-1.7951,-.3009;2.5346,-1.1413,-.6789;-3.3044,-.7781,.0349;-3.1478,.1524,-.2513;-2.5164,1.7162,-.6812;-1.5683,1.6654,-.4231;-3.6184,-1.2483,-.7429;-2.8612,2.53,-.3039;3.3985,-.7413,-.4227;3.939,-1.4478,-.0602;-.0381,1.0525,.15;.8558,1.3995,.3627;-.2297,.3533,.7987;2.5884,1.6131,.6774;3.0955,2.3488,.3232;3.012,.7948,.333;-.9562,-1.4174,1.1867;-1.0688,-1.8213,2.0518;-1.8618,-1.2933,.8086; 1.7544022 0.6820561 0.5641929 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= 3.56D-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 -535.325399309668 -535.341283200302 -0.015883890634 -535.341381312501 -0.000098112198 -535.341430594140 -0.000049281639 -535.341444101946 -0.000013507806 -535.341444219850 -0.000000117904 -535.341444252680 -0.000000032830 -535.341444255295 -0.000000002614 -535.341444255332 -0.000000000037 -535.341444255 9 5.335510619363e+02 -2.010686782976e+03 5.697467779108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT467.600S Mon Apr 24 14:22:28 2023 -19.13627 -19.13027 -19.12770 -19.12364 -19.12326 -19.11913 -19.11808 -1.03169 -1.02131 -1.01914 -1.01143 -1.00908 -1.00242 -0.99510 -0.55745 -0.54600 -0.54488 -0.53857 -0.53149 -0.52718 -0.51780 -0.44306 -0.42823 -0.41324 -0.40445 -0.38752 -0.38130 -0.36417 -0.33566 -0.32891 -0.32817 -0.32486 -0.32361 -0.31632 -0.30905 -0.00157 0.02334 0.03484 0.04911 0.05347 0.07654 0.09591 0.10337 0.11683 0.12304 0.12847 0.13580 0.14488 0.15493 0.16014 0.16537 0.16833 0.18248 0.19450 0.19561 0.20721 0.21167 0.21558 0.22031 0.22544 0.23354 0.23925 0.24681 0.25559 0.25977 0.26549 0.27143 0.28142 0.28824 0.30032 0.31456 0.31905 0.34558 0.35304 0.39896 0.40560 0.43588 0.46323 0.46731 0.46979 0.48019 0.48550 0.50409 0.51994 0.52333 0.54459 0.54927 0.55611 0.56391 0.58327 0.59116 0.59609 0.62304 0.64026 0.67437 0.68051 0.68601 0.69526 0.70239 0.72197 0.73409 0.74548 0.76604 0.77261 0.78719 0.79990 0.81336 0.81613 0.82445 0.83289 0.83743 0.84797 0.84908 0.87268 0.88208 0.89333 0.90398 0.90997 0.91684 0.92142 0.92965 0.94929 0.95911 0.97120 0.97800 0.99741 1.00602 1.01834 1.02330 1.04181 1.04819 1.06186 1.06260 1.08326 1.08970 1.09676 1.10518 1.11800 1.12469 1.12890 1.13190 1.14237 1.14404 1.16011 1.17058 1.17459 1.18943 1.20192 1.21598 1.23143 1.24645 1.25179 1.27097 1.28845 1.30879 1.31461 1.34045 1.34640 1.35557 1.36833 1.38973 1.41721 1.42794 1.45491 1.45681 1.49246 1.49850 1.52413 1.53496 1.54117 1.54388 1.55566 1.56050 1.57441 1.58444 1.59544 1.64136 1.68575 1.70478 1.74207 1.76916 1.79198 1.80079 1.82863 1.86014 1.87969 1.93111 1.94620 1.96997 2.10100 2.14845 2.17051 2.18174 2.20545 2.23393 2.27906 2.65605 2.68219 2.70050 2.70450 2.71851 2.72765 2.74646 2.76551 2.80544 2.84023 2.86400 2.87374 2.94577 2.99460 3.06788 3.11415 3.12698 3.14653 3.14731 3.15880 3.20521 3.21790 3.23965 3.26526 3.27363 3.29902 3.30388 3.31695 3.32938 3.35237 3.36221 3.38061 3.39607 3.40092 3.41421 3.41960 3.43526 3.44377 3.45052 3.46934 3.47220 3.48824 3.49521 3.50316 3.50965 3.53594 3.55410 3.60024 3.64120 3.76018 3.76890 3.79109 3.80719 3.82326 3.89675 3.96201 3.99128 3.99791 4.00766 4.01908 4.04119 4.09117 4.10321 4.12522 4.14761 4.15468 4.16475 4.20417 4.23275 4.24449 4.30609 4.32414 4.34527 4.35156 4.35676 4.36952 4.43014 4.62881 4.63131 4.63305 4.64098 4.64433 4.66461 4.74621 4.81413 4.82141 4.82648 4.83461 4.84228 4.85940 4.89545 5.05278 5.05722 5.08604 5.09412 5.10781 5.11372 5.11608 5.12075 5.13188 5.15999 5.17079 5.19369 5.20968 5.23567 5.24171 5.25350 5.25854 5.27646 5.28692 5.29361 5.31578 5.33849 5.35861 5.37246 5.38846 5.39462 5.39838 5.42049 5.42595 5.45401 5.46372 5.47003 5.47559 5.48489 5.49525 5.52963 5.53615 5.56284 5.57516 5.58092 5.58736 5.60327 5.60954 5.61901 5.62641 5.66776 5.68393 5.71658 5.74870 5.75370 5.76748 5.77710 5.78987 5.82975 5.83756 5.91382 6.92219 6.93150 6.96642 6.96880 6.98416 6.99880 7.00420 7.01978 7.03004 7.04090 7.05446 7.07452 7.09061 7.11789 14.34315 14.35408 14.35793 14.35958 14.37014 14.37251 14.38918 14.39470 14.40149 14.40552 14.41466 14.41727 14.42594 14.43533 14.44523 14.45239 14.45929 14.46149 14.48145 14.49427 14.54240 14.65505 14.66241 14.66306 14.66536 14.66907 14.67871 14.72879 15.05647 15.05709 15.06156 15.06477 15.06818 15.09495 15.11387 49.99352 49.99657 50.00419 50.00996 50.01336 50.03062 50.05150 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 -0.637083 0.314322 0.305478 0.445013 -0.685353 0.456631 -0.687631 0.440500 0.229817 0.232658 -0.681938 0.229376 -0.756406 0.444769 0.329689 -0.678934 0.229044 0.447132 -0.699077 0.252588 0.469407 -0.00000 -0.3129 -0.0878 1.6484 1.6801 -40.3190 -37.0658 -48.9948 -0.1754 2.0768 -4.1331 1.8075 5.0608 -6.8683 -0.1754 2.0768 -4.1331 22.8553 18.0743 14.1360 1.1932 -1.0419 -4.8476 -12.8836 -11.0338 9.4073 -14.7043 -1427.7016 -447.7627 -181.4113 -37.7079 90.5709 -9.8919 -18.9743 -15.3035 -30.9474 -201.5697 -319.3895 -126.3793 9.9794 -6.4466 21.0087 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF122 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3414443 RMSD=7.166e-09 Dipole=-0.1486065,0.2552145,-0.5913641 Quadrupole=1.2464564,4.3911154,-5.6375718,1.2156304,-2.2331,0.2984856 PG=C01 [X(H14O7)] 0 1.1696574641 0.8713514506 1.3111237969 0 0.6684863446 0.0617629925 1.1168506401 0 0.7047098659 1.5251669725 0.7632201032 0 2.7442268822 0.397317216 0.6760040941 0 -3.0725966834 1.3391388822 0.5672966192 0 -3.0976483591 0.3536123949 0.5490906891 0 -2.7828892033 -1.3537526248 0.4273789049 0 -1.8606431308 -1.3986135929 0.0874998925 0 -3.2387682052 1.5944949443 1.4793617199 0 -3.3097289506 -1.9341184285 -0.1287126658 0 3.4905927216 -0.0536763397 0.2160170679 0 4.1455534207 0.6199194141 0.015767306 0 -0.2702008236 -0.9269377958 -0.4544264384 0 0.5188957578 -1.3473868972 -0.8610434821 0 -0.3473951294 -0.0388887273 -0.84386162 0 2.1491239642 -1.7640126588 -1.4225130787 0 2.5106897517 -2.6523390889 -1.3597737676 0 2.7520052631 -1.1835430699 -0.9054298938 0 -0.709663868 1.8659104402 -0.610922599 0 -0.7830537651 2.53099219 -1.301139661 0 -1.5990846699 1.7975257024 -0.1834891017