Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF71 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9867;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0117,-2.4611;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5978,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071420/Gau-15605.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071420/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF71 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 11 13 13 16 16 19 19 2 3 10 19 11 16 6 9 17 19 8 10 18 13 12 15 20 14 15 17 18 20 21 0.9775 0.9623 1.8076 1.8008 0.9925 1.6987 0.9742 0.962 1.85 1.8502 0.9759 0.9789 1.7897 1.8654 0.9626 1.8153 1.7604 0.9618 0.9765 0.9772 0.9825 0.9817 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 4 12 12 15 8 8 14 4 4 17 2 2 2 6 6 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 17 17 10 18 18 12 15 20 15 20 20 14 15 15 17 18 18 6 20 21 20 21 21 103.9725 101.3888 101.6285 104.3359 94.6264 103.0791 104.1211 96.682 97.5253 106.1278 97.6135 96.5073 120.8596 118.4403 111.3099 102.6419 93.1525 104.2985 98.2615 94.9807 104.5968 87.0765 108.2446 121.8556 100.3288 129.7244 106.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 11 5 7 1 11 5 7 11 1 11 5 7 1 11 5 7 11 2 4 6 8 10 15 17 18 20 2 4 6 8 10 15 17 18 20 19 16 19 13 7 13 16 16 19 19 16 19 13 7 13 16 16 19 8 1 3 2 4 1 1 11 7 8 1 3 2 4 1 1 11 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.4304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.5264 175.3198 174.8459 175.6101 169.6039 175.8945 169.866 167.7429 187.8511 178.5365 193.6578 171.9253 179.2163 186.925 171.3771 178.9925 172.9666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 3 3 3 10 10 10 6 6 9 9 9 9 9 17 17 17 10 10 18 18 8 8 10 10 4 4 12 12 20 20 12 12 15 15 20 20 4 4 4 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 13 13 13 13 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 8 18 8 18 6 20 21 6 20 21 4 18 4 18 2 20 21 2 20 21 14 15 14 15 4 17 4 17 8 14 8 14 8 14 17 18 17 18 17 18 2 6 21 2 6 21 2 6 21 -54.6696 43.3953 -161.2855 -63.2206 22.7141 121.8276 -112.7346 -80.8892 18.2242 143.662 25.6672 -70.0479 -79.4321 -175.1472 179.8526 72.015 -49.0429 77.5487 -30.2889 -151.3468 174.2012 69.5086 76.2381 -28.4545 27.6744 125.815 -76.989 21.1516 34.6931 -67.0467 147.6057 45.8658 -63.6923 -165.4321 98.4837 -156.6216 -134.9568 -30.0622 -23.4427 81.452 -65.6691 22.1732 160.2084 -176.0492 -88.2069 49.8283 33.1546 120.9969 -100.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 392.7284411129 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.65D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00148 0.00258 0.00328 0.00371 0.00401 0.00515 0.00620 0.00651 0.00880 0.00960 0.01090 0.01446 0.01577 0.02613 0.03544 0.03666 0.04114 0.04145 0.04322 0.04469 0.04784 0.04891 0.04973 0.05210 0.05468 0.05653 0.05888 0.05916 0.05986 0.06084 0.06285 0.06512 0.06646 0.06732 0.06946 0.06997 0.07242 0.07748 0.08356 0.08528 0.10205 0.11089 0.43010 0.46405 0.47622 0.48764 0.49638 0.50042 0.50720 0.51300 0.52860 0.54962 0.55024 0.55046 0.55088 0.61689 -6.88647117e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.85356 1.82420 3.44845 3.40273 1.86936 3.33087 1.85014 1.82387 3.50131 3.45827 1.85028 1.85366 3.45573 3.51037 1.82391 3.41697 3.38671 1.82368 1.85369 1.85111 1.85735 1.85780 1.82314 1.82806 1.76725 1.86925 1.83406 1.65571 1.93871 1.82159 1.70840 1.69245 1.85909 1.75671 1.68434 2.12678 2.07439 1.87682 1.92999 1.64214 1.83432 1.72671 1.65329 1.82718 1.45490 1.93976 2.13280 1.79497 2.23352 1.86388 3.06769 2.89799 3.02744 3.03652 3.04017 2.92491 3.04497 2.96930 2.91828 3.20270 3.09467 3.37378 3.02270 3.13082 3.22382 2.99826 3.11225 2.98490 -0.96562 0.76177 -2.86295 -1.13555 0.44973 2.21199 -1.84048 -1.47150 0.29075 2.52147 0.41689 -1.25118 -1.44971 -3.11778 -2.92805 1.43442 -0.73116 1.41574 -0.50498 -2.67055 -3.11245 1.30738 1.46423 -0.39913 0.41896 2.14342 -1.41410 0.31036 0.55020 -1.37756 2.59352 0.66575 -1.17404 -3.10180 1.72681 -2.72590 -2.29116 -0.46068 -0.41174 1.41874 -1.11856 0.35531 2.75640 -3.04913 -1.57526 0.82582 0.65394 2.12782 -1.75429 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -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 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00035 -0.00032 -0.00002 0.00007 0.00001 -0.00001 -0.00024 -0.00030 0.00000 0.00001 -0.00048 -0.00037 -0.00001 -0.00038 -0.00029 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00005 -0.00039 0.00009 -0.00007 0.00022 -0.00016 -0.00000 0.00024 -0.00004 -0.00001 0.00012 0.00011 0.00021 0.00009 -0.00048 0.00019 0.00004 -0.00004 0.00011 0.00009 0.00000 -0.00007 0.00024 0.00015 -0.00004 -0.00029 0.00003 0.00022 -0.00019 0.00006 -0.00016 0.00018 0.00017 -0.00014 -0.00003 -0.00008 -0.00008 -0.00008 0.00009 -0.00016 0.00009 0.00003 -0.00036 -0.00002 -0.00001 -0.00002 0.00025 0.00014 0.00040 -0.00013 -0.00022 0.00026 -0.00013 -0.00021 0.00026 0.00029 0.00023 0.00036 0.00029 -0.00018 -0.00042 -0.00016 -0.00007 -0.00031 -0.00005 0.00005 0.00008 0.00007 0.00009 -0.00013 0.00000 -0.00015 -0.00002 -0.00017 -0.00042 0.00002 -0.00023 -0.00025 -0.00050 -0.00006 -0.00004 0.00027 0.00028 -0.00021 -0.00019 0.00019 0.00011 -0.00027 0.00011 0.00003 -0.00035 0.00030 0.00022 -0.00016 0.00000 -0.00000 0.00007 -0.00008 0.00002 -0.00014 0.00000 -0.00000 0.00010 -0.00004 -0.00001 -0.00001 -0.00002 0.00013 0.00000 -0.00010 -0.00009 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 -0.00005 -0.00004 -0.00007 -0.00036 -0.00002 0.00012 0.00000 -0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00025 0.00001 -0.00001 0.00011 -0.00014 -0.00001 -0.00001 0.00003 0.00008 -0.00000 -0.00012 0.00002 0.00001 0.00005 0.00005 -0.00014 0.00004 0.00003 -0.00006 0.00008 -0.00002 -0.00013 0.00017 -0.00001 -0.00013 0.00011 0.00005 0.00003 -0.00001 0.00014 -0.00035 -0.00022 -0.00031 -0.00018 0.00003 0.00004 0.00014 0.00009 0.00010 0.00020 -0.00010 0.00002 0.00002 0.00015 -0.00032 -0.00036 -0.00026 0.00009 0.00006 0.00015 -0.00000 0.00006 -0.00000 0.00006 -0.00004 0.00006 -0.00004 0.00006 -0.00007 0.00020 -0.00013 0.00014 -0.00006 0.00021 0.00005 0.00003 0.00010 0.00008 0.00009 0.00007 0.00001 0.00002 -0.00009 0.00004 0.00006 -0.00005 0.00001 0.00003 -0.00008 0.00002 -0.00001 -0.00028 -0.00040 -0.00000 -0.00007 0.00002 -0.00001 -0.00014 -0.00034 -0.00001 0.00001 -0.00050 -0.00025 -0.00001 -0.00048 -0.00038 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00005 -0.00048 0.00004 -0.00011 0.00015 -0.00052 -0.00002 0.00035 -0.00003 -0.00006 0.00013 0.00009 0.00024 0.00011 -0.00048 -0.00006 0.00005 -0.00005 0.00022 -0.00005 -0.00000 -0.00008 0.00027 0.00023 -0.00005 -0.00042 0.00004 0.00023 -0.00014 0.00011 -0.00030 0.00022 0.00020 -0.00020 0.00005 -0.00010 -0.00021 0.00010 0.00008 -0.00028 0.00019 0.00007 -0.00033 -0.00003 0.00013 -0.00037 0.00003 -0.00017 0.00022 -0.00010 -0.00017 0.00040 -0.00004 -0.00011 0.00046 0.00019 0.00025 0.00038 0.00043 -0.00050 -0.00078 -0.00042 0.00003 -0.00025 0.00011 0.00005 0.00014 0.00007 0.00015 -0.00017 0.00006 -0.00019 0.00004 -0.00024 -0.00022 -0.00012 -0.00010 -0.00030 -0.00028 -0.00000 -0.00001 0.00037 0.00036 -0.00012 -0.00012 0.00019 0.00013 -0.00036 0.00015 0.00009 -0.00040 0.00031 0.00025 -0.00024 1.85358 1.82418 3.44817 3.40233 1.86936 3.33079 1.85015 1.82386 3.50117 3.45793 1.85026 1.85366 3.45523 3.51012 1.82390 3.41649 3.38633 1.82366 1.85370 1.85109 1.85735 1.85780 1.82312 1.82801 1.76676 1.86930 1.83395 1.65586 1.93819 1.82157 1.70875 1.69242 1.85903 1.75683 1.68444 2.12702 2.07450 1.87633 1.92993 1.64219 1.83427 1.72693 1.65324 1.82717 1.45482 1.94003 2.13302 1.79493 2.23310 1.86393 3.06792 2.89785 3.02755 3.03622 3.04039 2.92512 3.04477 2.96935 2.91818 3.20249 3.09477 3.37385 3.02242 3.13101 3.22389 2.99793 3.11222 2.98503 -0.96599 0.76180 -2.86312 -1.13533 0.44964 2.21181 -1.84008 -1.47154 0.29064 2.52193 0.41708 -1.25093 -1.44933 -3.11735 -2.92856 1.43364 -0.73158 1.41576 -0.50523 -2.67044 -3.11240 1.30751 1.46430 -0.39897 0.41879 2.14348 -1.41429 0.31040 0.54996 -1.37778 2.59340 0.66565 -1.17434 -3.10209 1.72681 -2.72591 -2.29079 -0.46032 -0.41186 1.41861 -1.11836 0.35544 2.75604 -3.04898 -1.57517 0.82542 0.65426 2.12807 -1.75453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001356 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.399958e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 11 13 13 16 16 19 19 2 3 10 19 11 16 6 9 17 19 8 10 18 13 12 15 20 14 15 17 18 20 21 0.9809 0.9653 1.8248 1.8006 0.9892 1.7626 0.979 0.9652 1.8528 1.83 0.9791 0.9809 1.8287 1.8576 0.9652 1.8082 1.7922 0.965 0.9809 0.9796 0.9829 0.9831 0.9648 -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 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 2 2 3 6 6 9 8 8 10 4 4 4 12 12 15 8 8 14 4 4 17 2 2 2 6 6 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 17 17 10 18 18 12 15 20 15 20 20 14 15 15 17 18 18 6 20 21 20 21 21 104.7402 101.2559 107.1003 105.0841 94.8652 111.0799 104.3694 97.8841 96.9703 106.5178 100.6519 96.5058 121.8558 118.8535 107.5338 110.5801 94.0876 105.0989 98.9331 94.7267 104.6897 83.3594 111.1403 122.2004 102.8444 127.9714 106.7927 -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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 11 5 7 1 11 5 7 11 1 11 5 7 1 11 5 7 2 4 6 8 10 15 17 18 20 2 4 6 8 10 15 17 18 19 16 19 13 7 13 16 16 19 19 16 19 13 7 13 16 16 8 1 3 2 4 1 1 11 7 8 1 3 2 4 1 1 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 175.7654 -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 = 0.0 166.0427 173.4596 173.9799 174.189 167.5853 174.4638 170.1283 167.2049 183.5012 177.3114 193.3031 173.188 179.3828 184.711 171.7874 178.3185 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 3 3 3 3 3 10 10 10 6 6 9 9 9 9 9 17 17 17 10 10 18 18 8 8 10 10 4 4 12 12 20 20 12 12 15 15 20 20 4 4 4 12 12 12 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 13 13 13 13 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 18 8 18 6 20 21 6 20 21 4 18 4 18 2 20 21 2 20 21 14 15 14 15 4 17 4 17 8 14 8 14 8 14 17 18 17 18 17 18 2 6 21 2 6 21 2 6 -55.3261 43.6464 -164.0349 -65.0623 25.7677 126.7376 -105.4516 -84.3109 16.6589 144.4698 23.8861 -71.6874 -83.0622 -178.6357 -167.7652 82.186 -41.8923 81.1158 -28.933 -153.0114 -178.3304 74.9072 83.8941 -22.8682 24.0048 122.8092 -81.022 17.7825 31.5244 -78.9286 148.5976 38.1446 -67.2674 -177.7203 98.9389 -156.1824 -131.2738 -26.3952 -23.5911 81.2875 -64.0886 20.358 157.9299 -174.7023 -90.2557 47.3163 37.4683 121.9148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187545895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8882,1.3185,-.8969;-1.0879,1.6299,-.43;-2.5409,1.2172,-.1971;1.3341,-.7338,.5407;-.9873,.5518,2.5824;-.55,1.1866,1.9866;-1.1654,-1.3281,-1.3736;-.3115,-1.2476,-1.8393;-.4389,.5502,3.3727;-1.4535,-.4019,-1.2415;1.9693,-.1058,.108;2.8094,-.2188,.5639;1.4314,-1.0118,-2.4612;1.762,-1.9138,-2.5082;1.7516,-.6821,-1.5996;.0095,-1.6337,1.1075;-.4018,-.9432,1.6634;-.4868,-1.5977,.2604;.3398,2.021,.5955;1.0406,1.3584,.4122;.7644,2.8838,.5669; 0.000000 0.977484 0.000000 0.962327 1.528334 0.000000 4.081843 3.520702 4.400684 0.000000 3.674935 3.201133 3.252975 3.348209 0.000000 3.181690 2.515196 2.955198 3.054246 0.974218 0.000000 2.784601 3.105850 3.123274 3.203910 4.383608 4.241892 0.000000 3.155788 3.296867 3.707105 2.938757 4.821466 4.540957 0.975942 0.000000 4.573928 4.006010 4.196056 3.579482 0.961975 1.529248 5.155933 5.514883 0.000000 1.807613 2.218277 2.212417 3.325252 3.968571 3.709567 0.978907 1.541715 4.819495 0.000000 4.232985 3.556447 4.710062 0.992458 3.911093 3.397979 3.676270 3.208969 4.109519 3.691128 0.000000 5.154097 4.426597 5.591680 1.562766 4.368447 3.909587 4.558884 4.071119 4.362592 4.633143 0.962566 0.000000 4.346966 4.177396 5.086552 3.016227 5.807959 5.342415 2.832974 1.865420 6.322326 3.190933 2.776784 3.417444 0.000000 5.134883 4.999817 5.801605 3.297102 6.289024 5.929649 3.193661 2.278214 6.745367 3.772206 3.186845 3.661672 0.961831 0.000000 4.212401 3.844000 4.898991 2.181195 5.149131 4.653016 2.996194 2.152601 5.571437 3.237263 1.815284 2.452412 0.976497 1.530554 0.000000 4.041569 3.770878 4.041541 1.698728 2.818763 3.006618 2.762212 2.989299 3.178291 3.029154 2.678439 3.183812 3.891503 4.027747 3.356895 0.000000 3.725570 3.387361 3.564339 2.077896 1.850016 2.159261 3.155110 3.517079 2.270114 3.136526 2.956742 3.470621 4.514085 4.798517 3.918200 0.977200 0.000000 3.436198 3.354974 3.514589 2.034900 3.203604 3.276661 1.789703 2.135878 3.781904 2.149461 2.877752 3.585911 3.380746 3.580744 3.050970 0.982512 1.550541 0.000000 2.772124 1.800793 3.093932 2.929241 2.804898 1.850194 4.166455 4.127531 3.237691 3.530061 2.723269 3.334207 4.442121 5.209408 3.757484 3.705118 3.236783 3.727055 0.000000 3.208295 2.305102 3.635669 2.116594 3.077777 2.244608 3.908062 3.699892 3.406864 3.471967 1.760396 2.374765 3.745256 4.444833 2.952440 3.240258 2.990542 3.330930 0.981693 0.000000 3.410197 2.448909 3.779730 3.662219 3.545284 2.573707 5.022919 4.900628 3.842715 4.357282 3.255728 3.715915 4.978875 5.785123 4.287644 4.611901 4.148274 4.663023 0.962062 1.557833 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:.6572,2.2873,-.6505;.8824,1.4403,-1.0833;1.4,2.4518,-.0612;-.4142,-1.5447,.26;2.6862,-.4064,.8096;2.3681,-.34,-.1088;-1.2899,1.41,1.1363;-1.933,.9531,.5617;3.1049,-1.2713,.8547;-.6228,1.7643,.5136;-.6805,-1.7286,-.6782;-.688,-2.6866,-.7711;-2.9513,-.1348,-.5606;-3.5552,-.5635,.0531;-2.2288,-.7809,-.679;.0787,-.9079,1.7557;1.009,-.7153,1.5266;-.3871,-.0505,1.6411;1.3545,-.2023,-1.6505;.6244,-.8229,-1.4371;1.6001,-.3726,-2.565; 1.3791348 0.9527382 0.8775056 -19.13062 -19.12912 -19.12550 -19.12343 -19.12281 -19.11288 -19.11043 -1.03152 -1.01986 -1.01596 -1.01372 -1.00862 -1.00013 -0.98939 -0.55145 -0.53922 -0.53111 -0.52956 -0.52611 -0.52336 -0.51988 -0.43245 -0.42546 -0.41011 -0.40092 -0.39587 -0.39419 -0.37658 -0.33230 -0.32723 -0.32518 -0.32306 -0.32160 -0.31739 -0.31064 0.00737 0.04317 0.05411 0.06164 0.08135 0.09279 0.10608 0.11375 0.11997 0.13582 0.14328 0.15111 0.15337 0.15837 0.16510 0.17218 0.18289 0.18745 0.20005 0.20988 0.21148 0.21918 0.22663 0.23689 0.24507 0.25141 0.25972 0.26171 0.27118 0.27502 0.27885 0.28310 0.28716 0.29032 0.29673 0.35611 0.37877 0.40760 0.44026 0.44816 0.46949 0.48286 0.51191 0.52538 0.53624 0.53752 0.55623 0.55762 0.57200 0.57785 0.59983 0.61420 0.62440 0.63425 0.65071 0.68822 0.92546 0.92953 0.93307 0.97125 0.97737 0.98819 0.99852 1.02073 1.03245 1.04078 1.04741 1.06339 1.06816 1.07120 1.07849 1.08246 1.09551 1.10586 1.12042 1.12958 1.14374 1.22383 1.23357 1.24893 1.26465 1.28936 1.29290 1.29588 1.31510 1.32920 1.34735 1.36273 1.37880 1.41264 1.41692 1.43160 1.44216 1.46685 1.48003 1.50080 1.52219 1.54437 1.56190 1.58547 1.61437 1.63255 1.63459 1.65607 1.68183 1.69452 1.73971 1.74862 1.77480 1.78841 1.82156 1.83389 2.02679 2.03078 2.04145 2.04608 2.06096 2.21949 2.26671 2.28105 2.33321 2.34465 2.35922 2.38520 2.41138 2.47376 2.53779 2.58678 2.59442 2.61561 2.64064 2.68858 2.69651 2.71876 2.74340 2.75069 2.76042 2.79197 2.81296 2.85015 3.06045 3.08482 3.09305 3.10003 3.10998 3.11748 3.12630 3.13467 3.14697 3.15366 3.16768 3.19061 3.20066 3.23353 3.29302 3.30705 3.32270 3.33067 3.34320 3.35580 3.36849 3.69122 3.70821 3.71227 3.71448 3.73408 3.75680 3.78061 3.89350 3.90332 3.91394 3.93160 3.94663 3.95527 3.95994 5.00207 5.01383 5.01505 5.02560 5.03768 5.06353 5.07830 5.34587 5.36996 5.39550 5.43747 5.46400 5.48160 5.49785 5.63924 5.65357 5.66128 5.68134 5.70407 5.74794 5.75910 49.87485 49.88389 49.90055 49.91082 49.93308 49.93591 49.98867 1-A. 3.5453 -7.2966 -4.2217 9.1450 -43.7481 -44.9882 -53.5522 4.4003 -6.8044 5.3828 3.6814 2.4413 -6.1227 4.4003 -6.8044 5.3828 0.6385 -53.1132 -46.4889 15.8984 -35.2036 6.7719 21.4329 -9.5443 -4.4098 4.1506 -813.6959 -481.1283 -395.6965 4.6385 -85.5685 35.2203 48.2881 -40.3246 28.4025 -188.8383 -225.3756 -179.4801 -21.6981 29.8833 -2.6658 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:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; 0.000000 0.980861 0.000000 0.965323 1.541350 0.000000 4.162066 3.585794 4.562736 0.000000 3.563063 3.064749 3.207646 3.407482 0.000000 3.117853 2.414381 2.970135 3.093994 0.979049 0.000000 2.802438 3.114820 3.223590 3.267371 4.372653 4.242562 0.000000 3.170774 3.304819 3.795938 2.995258 4.805646 4.522961 0.979124 0.000000 4.481051 3.902186 4.132413 3.777203 0.965152 1.543329 5.231568 5.607027 0.000000 1.824841 2.234029 2.301706 3.411467 3.932805 3.701594 0.980912 1.548412 4.850735 0.000000 4.315696 3.638630 4.863491 0.989225 3.972385 3.440601 3.706082 3.224369 4.313676 3.756379 0.000000 5.236857 4.506724 5.748285 1.566214 4.466826 3.975727 4.601643 4.099722 4.620125 4.705799 0.965170 0.000000 4.326566 4.155730 5.131403 3.064549 5.784571 5.291532 2.829043 1.857607 6.438878 3.181462 2.772075 3.433768 0.000000 5.195052 5.055247 5.954447 3.457047 6.427171 6.014085 3.313007 2.375361 7.036705 3.867609 3.239639 3.726353 0.965049 0.000000 4.251951 3.880921 5.002388 2.215702 5.156361 4.637105 3.011488 2.161643 5.719714 3.271809 1.808181 2.458302 0.980929 1.544900 0.000000 4.041457 3.753829 4.126241 1.762619 2.823324 3.013001 2.801823 3.048648 3.307569 3.059272 2.732398 3.266206 3.983583 4.298591 3.435376 0.000000 3.701410 3.341318 3.626905 2.145364 1.852813 2.167752 3.189519 3.558382 2.377139 3.156841 3.017734 3.560258 4.568042 5.025384 3.974349 0.979564 0.000000 3.442671 3.343748 3.610837 2.087669 3.192065 3.273999 1.828694 2.189524 3.877108 2.177539 2.911724 3.640580 3.447274 3.817965 3.106782 0.982865 1.553660 0.000000 2.778661 1.800646 3.161089 2.946392 2.788153 1.830037 4.150433 4.083086 3.271797 3.532134 2.752158 3.370115 4.339114 5.183212 3.705492 3.706674 3.237987 3.717271 0.000000 3.245121 2.342157 3.741274 2.142937 3.108173 2.261732 3.911998 3.673969 3.531829 3.500309 1.792169 2.410991 3.659226 4.431504 2.904126 3.277377 3.032058 3.349615 0.983105 0.000000 3.414120 2.454494 3.819212 3.688405 3.518241 2.540154 5.012726 4.864619 3.852394 4.363282 3.301307 3.765846 4.881628 5.740141 4.249103 4.623462 4.152097 4.662909 0.964765 1.563748 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:.7445,2.2254,-.736;.9417,1.3426,-1.1154;1.5338,2.4576,-.2311;-.4672,-1.5976,.3772;2.6965,-.3781,.7156;2.3298,-.4036,-.1918;-1.2362,1.4931,1.1063;-1.8954,1.0295,.5503;3.2626,-1.1572,.7798;-.5612,1.8113,.4696;-.7956,-1.8011,-.5335;-.8443,-2.7628,-.5992;-2.9367,-.0406,-.5548;-3.6829,-.4084,-.0657;-2.2757,-.7642,-.5946;.1468,-.8304,1.8405;1.0682,-.6667,1.5512;-.318,.0218,1.6862;1.2467,-.3445,-1.6657;.5045,-.9387,-1.4155;1.4755,-.5539,-2.5793; 1.3651986 0.9507198 0.8738970 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.92D-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 1.39482988e+00 -2.87069031e+00 -1.66093392e+00 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 -0.000474797 -0.000652622 -0.002856624 0.002788961 0.001206790 0.001984803 -0.003109579 0.000000816 0.001917229 0.000241624 -0.000372661 0.000388573 -0.002597869 -0.001981456 -0.000478820 0.001483669 0.002717675 -0.003047547 -0.001528465 -0.002402256 0.000269821 0.002262028 0.000071932 -0.001578801 0.001230932 -0.000082800 0.003515799 -0.001016879 0.002073000 -0.000197027 -0.000577751 0.000524772 -0.001764121 0.002585474 0.000033119 0.000936158 -0.002114525 0.001246233 -0.002441747 0.001358640 -0.003356545 -0.001230310 0.001176542 0.001770039 0.003388402 0.000691779 -0.002112349 0.000918922 -0.001173863 0.001219992 0.001689016 -0.001064918 -0.000472193 -0.001330857 -0.002928643 -0.000589142 0.000491316 0.001886110 -0.001441863 -0.000683444 0.000881532 0.002599518 0.000109259 0.003515799 0.001745051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.360958963209 -535.360959241037 -0.000000277828 -535.360959238608 0.000000002429 -535.360959245734 -0.000000007125 -535.360959245782 -0.000000000049 -535.360959245793 -0.000000000011 -535.360959246 6 5.335087387777e+02 -2.047765654647e+03 5.879359744498e+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) PT5037.900S Mon Apr 24 15:19:43 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 -0.689139 0.390287 0.299915 0.400541 -0.709182 0.392344 -0.803665 0.390691 0.315692 0.406249 -0.732020 0.334336 -0.721488 0.311290 0.402923 -0.784450 0.393181 0.400263 -0.744815 0.392229 0.354817 0.00000 -19.13280 -19.13188 -19.12489 -19.12331 -19.12300 -19.11279 -19.11011 -1.03044 -1.01920 -1.01305 -1.01180 -1.00686 -0.99885 -0.98838 -0.55166 -0.54020 -0.53183 -0.52892 -0.52718 -0.52145 -0.51867 -0.43116 -0.42502 -0.41000 -0.39959 -0.39243 -0.39178 -0.37426 -0.33382 -0.32860 -0.32461 -0.32302 -0.32122 -0.31681 -0.31001 0.00704 0.04297 0.05390 0.06132 0.07934 0.09070 0.10715 0.11356 0.12015 0.13400 0.14171 0.15010 0.15430 0.15962 0.16277 0.17321 0.17900 0.18412 0.19852 0.20667 0.21136 0.21857 0.22595 0.23532 0.24956 0.25421 0.25824 0.26616 0.26978 0.27279 0.27726 0.28282 0.28470 0.28848 0.29452 0.33752 0.36616 0.39171 0.42875 0.43739 0.46870 0.48307 0.50910 0.51743 0.53644 0.53901 0.55065 0.55646 0.57095 0.57555 0.60123 0.60791 0.62401 0.62482 0.64847 0.68227 0.92580 0.92857 0.93705 0.97559 0.98063 0.99103 1.00396 1.01935 1.02395 1.04147 1.04594 1.05801 1.06528 1.07154 1.07715 1.08318 1.08602 1.09843 1.11440 1.12495 1.13644 1.21963 1.23360 1.26150 1.27444 1.27676 1.28387 1.29513 1.31212 1.32113 1.34672 1.35838 1.37914 1.40192 1.40344 1.43705 1.44624 1.45117 1.47536 1.50658 1.51514 1.54551 1.56898 1.58247 1.61030 1.62011 1.63628 1.65362 1.68459 1.69770 1.73679 1.74541 1.77491 1.78210 1.81466 1.84112 2.02505 2.02933 2.03718 2.04209 2.05337 2.20638 2.25893 2.27124 2.31705 2.33365 2.33878 2.36641 2.39620 2.44999 2.53465 2.56677 2.57343 2.58263 2.61314 2.67712 2.69647 2.70880 2.72231 2.74711 2.75911 2.77383 2.81069 2.82275 3.06407 3.08031 3.08872 3.09134 3.10395 3.10977 3.12605 3.12833 3.13982 3.14852 3.15996 3.18313 3.19435 3.22222 3.28604 3.29726 3.31675 3.32572 3.33558 3.34970 3.36709 3.69413 3.70255 3.70831 3.71189 3.72678 3.74536 3.77007 3.88757 3.89966 3.91065 3.92675 3.93737 3.94142 3.94976 4.99308 5.00691 5.01053 5.01495 5.03811 5.05747 5.06853 5.33384 5.36635 5.38781 5.41859 5.45318 5.48139 5.48675 5.63243 5.64316 5.65268 5.66934 5.69689 5.73839 5.74209 49.87049 49.87689 49.89599 49.90659 49.92772 49.93181 49.97250 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 -0.700241 0.392778 0.303767 0.387625 -0.722332 0.392491 -0.803666 0.394871 0.323793 0.406940 -0.718300 0.338876 -0.732468 0.318097 0.402641 -0.774398 0.391351 0.391869 -0.740585 0.390471 0.356420 -0.00000 1.27515794e+00 -2.98012591e+00 -1.78822654e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2411 -7.5747 -4.5452 9.4096 -38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476 7.3198 1.3554 -8.6753 5.1346 -5.9412 5.5476 -3.1388 -52.8631 -47.8686 14.9188 -35.6764 5.8394 20.6209 -11.7829 -5.7858 3.6900 -698.4371 -468.1257 -406.4442 -0.7979 -59.2294 50.4153 39.2943 -39.1422 36.8775 -189.2694 -224.7430 -183.7378 -17.0335 26.2906 -3.5484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3609592 4.745E-9 1.005E-5 4.5794638,-0.4336573,-4.1458065,-2.8792635,-0.7936047,7.6888261 C01 [X(H14O7)] 2.638851 1.7448496 1.9227319 -0.000012644 0.000002944 0.000000842 0.000000170 -0.000013224 0.000012527 0.000004503 0.000003624 0.000000883 -0.000007284 -0.000010933 0.000003023 -0.000020749 0.000009790 0.000003980 0.000006079 0.000000067 0.000005296 0.000021427 0.000004542 0.000003586 -0.000025920 -0.000003473 -0.000006247 0.000012405 -0.000007606 -0.000007967 0.000010718 -0.000009088 0.000003045 0.000008075 0.000008272 -0.000020005 -0.000006703 -0.000004870 0.000002639 0.000008905 0.000008048 -0.000002562 -0.000008360 0.000006639 0.000003102 -0.000001123 0.000008027 0.000000892 0.000005541 0.000024986 0.000003035 0.000002505 -0.000025021 -0.000002072 0.000009804 0.000005580 0.000005087 0.000000740 -0.000000182 -0.000023582 -0.000004213 -0.000001199 -0.000002521 -0.000003877 -0.000006924 0.000017019 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:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF71 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; Optimization 7H2O-solo/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF71/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 4 4 5 5 5 6 7 7 7 8 11 11 11 13 13 16 16 19 19 2 3 10 19 11 16 6 9 17 19 8 10 18 13 12 15 20 14 15 17 18 20 21 0.9809 0.9653 1.8248 1.8006 0.9892 1.7626 0.979 0.9652 1.8528 1.83 0.9791 0.9809 1.8287 1.8576 0.9652 1.8082 1.7922 0.965 0.9809 0.9796 0.9829 0.9831 0.9648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 3 6 6 9 8 8 10 4 4 4 12 12 15 8 8 14 4 4 17 2 2 2 6 6 20 1 1 1 5 5 5 7 7 7 11 11 11 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 3 10 10 9 17 17 10 18 18 12 15 20 15 20 20 14 15 15 17 18 18 6 20 21 20 21 21 104.7402 101.2559 107.1003 105.0841 94.8652 111.0799 104.3694 97.8841 96.9703 106.5178 100.6519 96.5058 121.8558 118.8535 107.5338 110.5801 94.0876 105.0989 98.9331 94.7267 104.6897 83.3594 111.1403 122.2004 102.8444 127.9714 106.7927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 11 5 7 1 11 5 7 11 1 11 5 7 1 11 5 7 11 2 4 6 8 10 15 17 18 20 2 4 6 8 10 15 17 18 20 19 16 19 13 7 13 16 16 19 19 16 19 13 7 13 16 16 19 8 1 3 2 4 1 1 11 7 8 1 3 2 4 1 1 11 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0427 173.4596 173.9799 174.189 167.5853 174.4638 170.1283 167.2049 183.5012 177.3114 193.3031 173.188 179.3828 184.711 171.7874 178.3185 171.0219 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 3 3 3 3 3 10 10 10 6 6 9 9 9 9 9 17 17 17 10 10 18 18 8 8 10 10 4 4 12 12 20 20 12 12 15 15 20 20 4 4 4 12 12 12 15 15 15 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 19 19 19 19 19 19 16 16 16 16 19 19 19 19 19 19 13 13 13 13 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 8 18 8 18 6 20 21 6 20 21 4 18 4 18 2 20 21 2 20 21 14 15 14 15 4 17 4 17 8 14 8 14 8 14 17 18 17 18 17 18 2 6 21 2 6 21 2 6 21 -55.3261 43.6464 -164.0349 -65.0623 25.7677 126.7376 -105.4516 -84.3109 16.6589 144.4698 23.8861 -71.6874 -83.0622 -178.6357 -167.7652 82.186 -41.8923 81.1158 -28.933 -153.0114 -178.3304 74.9072 83.8941 -22.8682 24.0048 122.8092 -81.022 17.7825 31.5244 -78.9286 148.5976 38.1446 -67.2674 -177.7203 98.9389 -156.1824 -131.2738 -26.3952 -23.5911 81.2875 -64.0886 20.358 157.9299 -174.7023 -90.2557 47.3163 37.4683 121.9148 -100.5132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00077 0.00102 0.00132 0.00167 0.00231 0.00286 0.00304 0.00344 0.00414 0.00490 0.00521 0.00579 0.00614 0.00674 0.00773 0.00808 0.00853 0.00908 0.01003 0.01056 0.01090 0.01164 0.01223 0.01234 0.01290 0.01384 0.01434 0.01469 0.01536 0.01659 0.01679 0.01815 0.01884 0.01916 0.02032 0.03748 0.04430 0.04535 0.05323 0.06220 0.06253 0.06503 0.38042 0.41889 0.42751 0.43614 0.44674 0.45246 0.45981 0.46459 0.46931 0.52567 0.52682 0.52708 0.52730 0.52828 Angle between quadratic step and forces= 60.90 degrees. 1 2 3 0.00142477 0.00000251 0.00000000 0.00000283 0.00000156 0.00000156 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.85356 1.82420 3.44845 3.40273 1.86936 3.33087 1.85014 1.82387 3.50131 3.45827 1.85028 1.85366 3.45573 3.51037 1.82391 3.41697 3.38671 1.82368 1.85369 1.85111 1.85735 1.85780 1.82314 1.82806 1.76725 1.86925 1.83406 1.65571 1.93871 1.82159 1.70840 1.69245 1.85909 1.75671 1.68434 2.12678 2.07439 1.87682 1.92999 1.64214 1.83432 1.72671 1.65329 1.82718 1.45490 1.93976 2.13280 1.79497 2.23352 1.86388 3.06769 2.89799 3.02744 3.03652 3.04017 2.92491 3.04497 2.96930 2.91828 3.20270 3.09467 3.37378 3.02270 3.13082 3.22382 2.99826 3.11225 2.98490 -0.96562 0.76177 -2.86295 -1.13555 0.44973 2.21199 -1.84048 -1.47150 0.29075 2.52147 0.41689 -1.25118 -1.44971 -3.11778 -2.92805 1.43442 -0.73116 1.41574 -0.50498 -2.67055 -3.11245 1.30738 1.46423 -0.39913 0.41896 2.14342 -1.41410 0.31036 0.55020 -1.37756 2.59352 0.66575 -1.17404 -3.10180 1.72681 -2.72590 -2.29116 -0.46068 -0.41174 1.41874 -1.11856 0.35531 2.75640 -3.04913 -1.57526 0.82582 0.65394 2.12782 -1.75429 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -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 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00037 -0.00029 0.00007 -0.00081 0.00008 -0.00000 0.00114 -0.00038 -0.00005 -0.00004 -0.00083 0.00053 -0.00001 -0.00086 -0.00017 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00002 -0.00002 -0.00138 0.00098 -0.00016 -0.00136 -0.00245 -0.00009 0.00117 0.00040 -0.00004 0.00120 -0.00045 0.00105 0.00079 -0.00251 -0.00161 -0.00036 -0.00008 0.00111 -0.00047 -0.00008 -0.00025 0.00176 0.00295 0.00003 -0.00456 0.00003 -0.00021 0.00000 0.00056 -0.00032 -0.00022 0.00050 -0.00052 0.00049 -0.00010 -0.00008 0.00012 -0.00108 -0.00073 0.00071 -0.00003 -0.00076 -0.00021 0.00020 -0.00081 0.00048 -0.00056 0.00073 0.00014 -0.00001 0.00487 -0.00044 -0.00059 0.00428 0.00050 0.00087 0.00175 0.00212 -0.00177 -0.00352 0.00011 0.00117 -0.00058 0.00304 0.00162 0.00217 0.00106 0.00161 -0.00155 -0.00044 -0.00167 -0.00056 -0.00181 -0.00004 -0.00032 0.00145 -0.00127 0.00051 0.00003 -0.00006 0.00202 0.00192 -0.00053 -0.00062 0.00055 0.00044 -0.00541 0.00067 0.00056 -0.00530 0.00147 0.00136 -0.00450 -0.00003 -0.00001 0.00037 -0.00029 0.00007 -0.00082 0.00008 -0.00000 0.00114 -0.00038 -0.00005 -0.00004 -0.00083 0.00053 -0.00001 -0.00086 -0.00017 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 -0.00137 0.00098 -0.00016 -0.00136 -0.00245 -0.00009 0.00117 0.00040 -0.00004 0.00120 -0.00045 0.00105 0.00079 -0.00251 -0.00161 -0.00036 -0.00008 0.00111 -0.00047 -0.00008 -0.00025 0.00176 0.00295 0.00003 -0.00455 0.00001 -0.00021 0.00000 0.00056 -0.00032 -0.00022 0.00050 -0.00052 0.00049 -0.00010 -0.00008 0.00012 -0.00108 -0.00073 0.00071 -0.00003 -0.00076 -0.00021 0.00021 -0.00081 0.00048 -0.00056 0.00073 0.00014 -0.00001 0.00487 -0.00044 -0.00059 0.00429 0.00051 0.00088 0.00175 0.00212 -0.00177 -0.00352 0.00010 0.00117 -0.00058 0.00304 0.00162 0.00217 0.00106 0.00161 -0.00155 -0.00044 -0.00167 -0.00056 -0.00181 -0.00004 -0.00032 0.00146 -0.00127 0.00051 0.00003 -0.00006 0.00202 0.00192 -0.00053 -0.00062 0.00055 0.00044 -0.00541 0.00067 0.00056 -0.00530 0.00147 0.00136 -0.00450 1.85353 1.82418 3.44882 3.40244 1.86943 3.33005 1.85021 1.82387 3.50245 3.45788 1.85023 1.85362 3.45490 3.51090 1.82390 3.41611 3.38654 1.82367 1.85371 1.85104 1.85738 1.85779 1.82312 1.82805 1.76587 1.87023 1.83390 1.65435 1.93626 1.82150 1.70956 1.69285 1.85905 1.75791 1.68390 2.12783 2.07518 1.87431 1.92838 1.64178 1.83424 1.72782 1.65282 1.82710 1.45464 1.94153 2.13574 1.79500 2.22897 1.86390 3.06747 2.89799 3.02800 3.03620 3.03995 2.92541 3.04445 2.96979 2.91818 3.20262 3.09479 3.37269 3.02197 3.13153 3.22379 2.99749 3.11203 2.98510 -0.96643 0.76225 -2.86351 -1.13483 0.44987 2.21198 -1.83561 -1.47195 0.29016 2.52576 0.41740 -1.25031 -1.44796 -3.11566 -2.92982 1.43090 -0.73105 1.41691 -0.50555 -2.66751 -3.11084 1.30955 1.46529 -0.39751 0.41741 2.14299 -1.41577 0.30980 0.54839 -1.37760 2.59320 0.66720 -1.17530 -3.10130 1.72684 -2.72596 -2.28915 -0.45876 -0.41227 1.41811 -1.11800 0.35576 2.75098 -3.04846 -1.57470 0.82052 0.65541 2.12917 -1.75879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.005074 0.001426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156323e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.9699493952 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) -0.0184429239 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.980861 0.000000 0.965323 1.541350 0.000000 4.162066 3.585794 4.562736 0.000000 3.563063 3.064749 3.207646 3.407482 0.000000 3.117853 2.414381 2.970135 3.093994 0.979049 0.000000 2.802438 3.114820 3.223590 3.267371 4.372653 4.242562 0.000000 3.170774 3.304819 3.795938 2.995258 4.805646 4.522961 0.979124 0.000000 4.481051 3.902186 4.132413 3.777203 0.965152 1.543329 5.231568 5.607027 0.000000 1.824841 2.234029 2.301706 3.411467 3.932805 3.701594 0.980912 1.548412 4.850735 0.000000 4.315696 3.638630 4.863491 0.989225 3.972385 3.440601 3.706082 3.224369 4.313676 3.756379 0.000000 5.236857 4.506724 5.748285 1.566214 4.466826 3.975727 4.601643 4.099722 4.620125 4.705799 0.965170 0.000000 4.326566 4.155730 5.131403 3.064549 5.784571 5.291532 2.829043 1.857607 6.438878 3.181462 2.772075 3.433768 0.000000 5.195052 5.055247 5.954447 3.457047 6.427171 6.014085 3.313007 2.375361 7.036705 3.867609 3.239639 3.726353 0.965049 0.000000 4.251951 3.880921 5.002388 2.215702 5.156361 4.637105 3.011488 2.161643 5.719714 3.271809 1.808181 2.458302 0.980929 1.544900 0.000000 4.041457 3.753829 4.126241 1.762619 2.823324 3.013001 2.801823 3.048648 3.307569 3.059272 2.732398 3.266206 3.983583 4.298591 3.435376 0.000000 3.701410 3.341318 3.626905 2.145364 1.852813 2.167752 3.189519 3.558382 2.377139 3.156841 3.017734 3.560258 4.568042 5.025384 3.974349 0.979564 0.000000 3.442671 3.343748 3.610837 2.087669 3.192065 3.273999 1.828694 2.189524 3.877108 2.177539 2.911724 3.640580 3.447274 3.817965 3.106782 0.982865 1.553660 0.000000 2.778661 1.800646 3.161089 2.946392 2.788153 1.830037 4.150433 4.083086 3.271797 3.532134 2.752158 3.370115 4.339114 5.183212 3.705492 3.706674 3.237987 3.717271 0.000000 3.245121 2.342157 3.741274 2.142937 3.108173 2.261732 3.911998 3.673969 3.531829 3.500309 1.792169 2.410991 3.659226 4.431504 2.904126 3.277377 3.032058 3.349615 0.983105 0.000000 3.414120 2.454494 3.819212 3.688405 3.518241 2.540154 5.012726 4.864619 3.852394 4.363282 3.301307 3.765846 4.881628 5.740141 4.249103 4.623462 4.152097 4.662909 0.964765 1.563748 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:.7445,2.2254,-.736;.9417,1.3426,-1.1154;1.5338,2.4576,-.2311;-.4672,-1.5976,.3772;2.6965,-.3781,.7156;2.3298,-.4036,-.1918;-1.2362,1.4931,1.1063;-1.8954,1.0295,.5503;3.2626,-1.1572,.7798;-.5612,1.8113,.4696;-.7956,-1.8011,-.5335;-.8443,-2.7628,-.5992;-2.9367,-.0406,-.5548;-3.6829,-.4084,-.0657;-2.2757,-.7642,-.5946;.1468,-.8304,1.8405;1.0682,-.6667,1.5512;-.318,.0218,1.6862;1.2467,-.3445,-1.6657;.5045,-.9387,-1.4155;1.4755,-.5539,-2.5793; 1.3651986 0.9507198 0.8738970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.92D-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 -535.360959245792 -535.360959246 1 5.335087418646e+02 -2.047765661581e+03 5.879359782967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 3.03D+01 1.13D+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= 1.12D+00 1.49D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.09D-02 1.40D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.77D-05 6.47D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.37D-08 2.58D-05. 34 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 7.54D-11 7.05D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.92D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 352 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.956 0.396 75.086 0.123 1.394 74.098 73.227 0.391 70.029 0.069 1.510 68.833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1865.800S Mon Apr 24 15:23:39 2023 -19.13280 -19.13188 -19.12489 -19.12331 -19.12300 -19.11279 -19.11011 -1.03044 -1.01920 -1.01305 -1.01180 -1.00686 -0.99885 -0.98838 -0.55166 -0.54020 -0.53183 -0.52892 -0.52718 -0.52145 -0.51867 -0.43116 -0.42502 -0.41000 -0.39959 -0.39243 -0.39178 -0.37426 -0.33382 -0.32860 -0.32461 -0.32302 -0.32122 -0.31681 -0.31001 0.00704 0.04297 0.05390 0.06132 0.07934 0.09070 0.10715 0.11356 0.12015 0.13400 0.14171 0.15010 0.15430 0.15962 0.16277 0.17321 0.17900 0.18412 0.19852 0.20667 0.21136 0.21857 0.22595 0.23532 0.24956 0.25421 0.25824 0.26616 0.26978 0.27279 0.27726 0.28282 0.28470 0.28848 0.29452 0.33752 0.36616 0.39171 0.42875 0.43739 0.46870 0.48307 0.50910 0.51743 0.53644 0.53901 0.55065 0.55646 0.57095 0.57555 0.60123 0.60791 0.62401 0.62482 0.64847 0.68227 0.92580 0.92857 0.93705 0.97559 0.98063 0.99103 1.00396 1.01935 1.02395 1.04147 1.04594 1.05801 1.06528 1.07154 1.07715 1.08318 1.08602 1.09843 1.11440 1.12495 1.13644 1.21963 1.23360 1.26150 1.27444 1.27676 1.28387 1.29513 1.31212 1.32113 1.34672 1.35838 1.37914 1.40192 1.40344 1.43705 1.44624 1.45117 1.47536 1.50658 1.51514 1.54551 1.56898 1.58247 1.61030 1.62011 1.63628 1.65362 1.68459 1.69770 1.73679 1.74541 1.77491 1.78210 1.81466 1.84112 2.02505 2.02933 2.03718 2.04209 2.05337 2.20638 2.25893 2.27124 2.31705 2.33365 2.33878 2.36641 2.39620 2.44999 2.53465 2.56677 2.57343 2.58263 2.61314 2.67712 2.69647 2.70880 2.72231 2.74711 2.75911 2.77383 2.81069 2.82275 3.06407 3.08031 3.08872 3.09134 3.10395 3.10977 3.12605 3.12833 3.13982 3.14852 3.15996 3.18313 3.19435 3.22222 3.28604 3.29726 3.31675 3.32572 3.33558 3.34970 3.36709 3.69413 3.70255 3.70831 3.71189 3.72678 3.74536 3.77007 3.88757 3.89966 3.91065 3.92675 3.93737 3.94142 3.94976 4.99308 5.00691 5.01053 5.01494 5.03811 5.05747 5.06853 5.33384 5.36635 5.38781 5.41859 5.45318 5.48139 5.48675 5.63243 5.64316 5.65268 5.66934 5.69689 5.73839 5.74209 49.87049 49.87689 49.89599 49.90659 49.92772 49.93181 49.97250 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 -0.700241 0.392778 0.303767 0.387625 -0.722332 0.392491 -0.803666 0.394871 0.323793 0.406940 -0.718300 0.338877 -0.732468 0.318097 0.402641 -0.774399 0.391351 0.391869 -0.740585 0.390471 0.356420 -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 -0.003696 -0.006048 -0.001855 0.008201 -0.011730 0.008821 0.006306 0.00000 1.27515797e+00 -2.98012596e+00 -1.78822670e+00 7.89563987e+01 3.96308372e-01 7.50855763e+01 1.23281674e-01 1.39430620e+00 7.40982796e+01 0.0008 0.0013 0.0014 6.9234 12.3601 16.6928 39.7634 52.3976 56.4689 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 39.2312 52.2146 56.3815 68.8632 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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:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.9699493952 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) -0.0184429239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980861 0.000000 0.965323 1.541350 0.000000 4.162066 3.585794 4.562736 0.000000 3.563063 3.064749 3.207646 3.407482 0.000000 3.117853 2.414381 2.970135 3.093994 0.979049 0.000000 2.802438 3.114820 3.223590 3.267371 4.372653 4.242562 0.000000 3.170774 3.304819 3.795938 2.995258 4.805646 4.522961 0.979124 0.000000 4.481051 3.902186 4.132413 3.777203 0.965152 1.543329 5.231568 5.607027 0.000000 1.824841 2.234029 2.301706 3.411467 3.932805 3.701594 0.980912 1.548412 4.850735 0.000000 4.315696 3.638630 4.863491 0.989225 3.972385 3.440601 3.706082 3.224369 4.313676 3.756379 0.000000 5.236857 4.506724 5.748285 1.566214 4.466826 3.975727 4.601643 4.099722 4.620125 4.705799 0.965170 0.000000 4.326566 4.155730 5.131403 3.064549 5.784571 5.291532 2.829043 1.857607 6.438878 3.181462 2.772075 3.433768 0.000000 5.195052 5.055247 5.954447 3.457047 6.427171 6.014085 3.313007 2.375361 7.036705 3.867609 3.239639 3.726353 0.965049 0.000000 4.251951 3.880921 5.002388 2.215702 5.156361 4.637105 3.011488 2.161643 5.719714 3.271809 1.808181 2.458302 0.980929 1.544900 0.000000 4.041457 3.753829 4.126241 1.762619 2.823324 3.013001 2.801823 3.048648 3.307569 3.059272 2.732398 3.266206 3.983583 4.298591 3.435376 0.000000 3.701410 3.341318 3.626905 2.145364 1.852813 2.167752 3.189519 3.558382 2.377139 3.156841 3.017734 3.560258 4.568042 5.025384 3.974349 0.979564 0.000000 3.442671 3.343748 3.610837 2.087669 3.192065 3.273999 1.828694 2.189524 3.877108 2.177539 2.911724 3.640580 3.447274 3.817965 3.106782 0.982865 1.553660 0.000000 2.778661 1.800646 3.161089 2.946392 2.788153 1.830037 4.150433 4.083086 3.271797 3.532134 2.752158 3.370115 4.339114 5.183212 3.705492 3.706674 3.237987 3.717271 0.000000 3.245121 2.342157 3.741274 2.142937 3.108173 2.261732 3.911998 3.673969 3.531829 3.500309 1.792169 2.410991 3.659226 4.431504 2.904126 3.277377 3.032058 3.349615 0.983105 0.000000 3.414120 2.454494 3.819212 3.688405 3.518241 2.540154 5.012726 4.864619 3.852394 4.363282 3.301307 3.765846 4.881628 5.740141 4.249103 4.623462 4.152097 4.662909 0.964765 1.563748 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:.7445,2.2254,-.736;.9417,1.3426,-1.1154;1.5338,2.4576,-.2311;-.4672,-1.5976,.3772;2.6965,-.3781,.7156;2.3298,-.4036,-.1918;-1.2362,1.4931,1.1063;-1.8954,1.0295,.5503;3.2626,-1.1572,.7798;-.5612,1.8113,.4696;-.7956,-1.8011,-.5335;-.8443,-2.7628,-.5992;-2.9367,-.0406,-.5548;-3.6829,-.4084,-.0657;-2.2757,-.7642,-.5946;.1468,-.8304,1.8405;1.0682,-.6667,1.5512;-.318,.0218,1.6862;1.2467,-.3445,-1.6657;.5045,-.9387,-1.4155;1.4755,-.5539,-2.5793; 1.3651986 0.9507198 0.8738970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.92D-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 -535.360959245793 -535.360959246 1 5.335087373296e+02 -2.047765660176e+03 5.879359814263e+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. PT42S Mon Apr 24 15:23:44 2023 -19.13280 -19.13188 -19.12489 -19.12331 -19.12300 -19.11279 -19.11011 -1.03044 -1.01920 -1.01305 -1.01180 -1.00686 -0.99885 -0.98838 -0.55166 -0.54020 -0.53183 -0.52892 -0.52718 -0.52145 -0.51867 -0.43116 -0.42502 -0.41000 -0.39959 -0.39243 -0.39178 -0.37426 -0.33382 -0.32860 -0.32461 -0.32302 -0.32122 -0.31681 -0.31001 0.00704 0.04297 0.05390 0.06132 0.07934 0.09070 0.10715 0.11356 0.12015 0.13400 0.14171 0.15010 0.15430 0.15962 0.16277 0.17321 0.17900 0.18412 0.19852 0.20667 0.21136 0.21857 0.22595 0.23532 0.24956 0.25421 0.25824 0.26616 0.26978 0.27279 0.27726 0.28282 0.28470 0.28848 0.29452 0.33752 0.36616 0.39171 0.42875 0.43739 0.46870 0.48307 0.50910 0.51743 0.53644 0.53901 0.55065 0.55646 0.57095 0.57555 0.60123 0.60791 0.62401 0.62482 0.64847 0.68227 0.92580 0.92857 0.93705 0.97559 0.98063 0.99103 1.00396 1.01935 1.02395 1.04147 1.04594 1.05801 1.06528 1.07154 1.07715 1.08318 1.08602 1.09843 1.11440 1.12495 1.13644 1.21963 1.23360 1.26150 1.27444 1.27676 1.28387 1.29513 1.31212 1.32113 1.34672 1.35838 1.37914 1.40192 1.40344 1.43706 1.44624 1.45117 1.47536 1.50658 1.51514 1.54551 1.56898 1.58247 1.61030 1.62011 1.63628 1.65362 1.68459 1.69770 1.73679 1.74541 1.77491 1.78210 1.81466 1.84112 2.02505 2.02933 2.03718 2.04209 2.05337 2.20638 2.25893 2.27124 2.31705 2.33365 2.33878 2.36641 2.39620 2.44999 2.53465 2.56677 2.57343 2.58263 2.61314 2.67712 2.69647 2.70880 2.72231 2.74711 2.75911 2.77383 2.81069 2.82275 3.06407 3.08031 3.08872 3.09134 3.10395 3.10977 3.12605 3.12833 3.13982 3.14852 3.15996 3.18313 3.19435 3.22222 3.28604 3.29726 3.31675 3.32572 3.33558 3.34970 3.36709 3.69413 3.70255 3.70831 3.71189 3.72678 3.74536 3.77007 3.88757 3.89966 3.91065 3.92675 3.93737 3.94142 3.94976 4.99308 5.00691 5.01053 5.01495 5.03811 5.05747 5.06853 5.33384 5.36635 5.38781 5.41859 5.45318 5.48139 5.48675 5.63243 5.64316 5.65268 5.66934 5.69689 5.73839 5.74209 49.87049 49.87689 49.89599 49.90659 49.92772 49.93181 49.97250 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 -0.700241 0.392778 0.303767 0.387625 -0.722332 0.392491 -0.803665 0.394871 0.323793 0.406940 -0.718300 0.338876 -0.732468 0.318097 0.402641 -0.774398 0.391351 0.391869 -0.740585 0.390471 0.356420 0.00000 3.2411 -7.5747 -4.5452 9.4096 -38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476 7.3198 1.3554 -8.6753 5.1346 -5.9412 5.5476 -3.1388 -52.8631 -47.8686 14.9188 -35.6764 5.8394 20.6209 -11.7829 -5.7858 3.6900 -698.4371 -468.1257 -406.4442 -0.7979 -59.2294 50.4153 39.2943 -39.1422 36.8775 -189.2694 -224.7430 -183.7378 -17.0335 26.2906 -3.5484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609592 RMSD=8.754e-10 Dipole=2.6388509,1.7448496,1.9227318 Quadrupole=4.579464,-0.4336573,-4.1458067,-2.8792635,-0.7936047,7.688826 PG=C01 [X(H14O7)] 0 -1.9174134751 1.290600216 -0.8400462315 0 -1.1167637495 1.5909146438 -0.3595674011 0 -2.6102571329 1.2611587943 -0.168518781 0 1.3980520778 -0.7859977432 0.5805950821 0 -1.0223239859 0.5990905422 2.5387174802 0 -0.5302159764 1.2081431851 1.9509912771 0 -1.1602299412 -1.3549296089 -1.3706153605 0 -0.3062159237 -1.2513633155 -1.8381812206 0 -0.6153232226 0.704800131 3.4074487452 0 -1.4729649389 -0.4361266138 -1.2285368233 0 2.0260126283 -0.1806307214 0.1139458456 0 2.8802898645 -0.2808572316 0.551801365 0 1.4085550748 -0.9381068985 -2.4801584673 0 1.8444012545 -1.7696982716 -2.70334781 0 1.7676086725 -0.6891074124 -1.6019207547 0 -0.0171074352 -1.6561779169 1.1696079173 0 -0.4223611197 -0.942892645 1.7049019286 0 -0.4943860487 -1.6252452388 0.3109624172 0 0.3800796191 1.9788985998 0.5630677797 0 1.0903859838 1.3250043661 0.3776430913 0 0.790188797 2.8516752751 0.5340524435 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.9699493952 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) -0.0184429239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980861 0.000000 0.965323 1.541350 0.000000 4.162066 3.585794 4.562736 0.000000 3.563063 3.064749 3.207646 3.407482 0.000000 3.117853 2.414381 2.970135 3.093994 0.979049 0.000000 2.802438 3.114820 3.223590 3.267371 4.372653 4.242562 0.000000 3.170774 3.304819 3.795938 2.995258 4.805646 4.522961 0.979124 0.000000 4.481051 3.902186 4.132413 3.777203 0.965152 1.543329 5.231568 5.607027 0.000000 1.824841 2.234029 2.301706 3.411467 3.932805 3.701594 0.980912 1.548412 4.850735 0.000000 4.315696 3.638630 4.863491 0.989225 3.972385 3.440601 3.706082 3.224369 4.313676 3.756379 0.000000 5.236857 4.506724 5.748285 1.566214 4.466826 3.975727 4.601643 4.099722 4.620125 4.705799 0.965170 0.000000 4.326566 4.155730 5.131403 3.064549 5.784571 5.291532 2.829043 1.857607 6.438878 3.181462 2.772075 3.433768 0.000000 5.195052 5.055247 5.954447 3.457047 6.427171 6.014085 3.313007 2.375361 7.036705 3.867609 3.239639 3.726353 0.965049 0.000000 4.251951 3.880921 5.002388 2.215702 5.156361 4.637105 3.011488 2.161643 5.719714 3.271809 1.808181 2.458302 0.980929 1.544900 0.000000 4.041457 3.753829 4.126241 1.762619 2.823324 3.013001 2.801823 3.048648 3.307569 3.059272 2.732398 3.266206 3.983583 4.298591 3.435376 0.000000 3.701410 3.341318 3.626905 2.145364 1.852813 2.167752 3.189519 3.558382 2.377139 3.156841 3.017734 3.560258 4.568042 5.025384 3.974349 0.979564 0.000000 3.442671 3.343748 3.610837 2.087669 3.192065 3.273999 1.828694 2.189524 3.877108 2.177539 2.911724 3.640580 3.447274 3.817965 3.106782 0.982865 1.553660 0.000000 2.778661 1.800646 3.161089 2.946392 2.788153 1.830037 4.150433 4.083086 3.271797 3.532134 2.752158 3.370115 4.339114 5.183212 3.705492 3.706674 3.237987 3.717271 0.000000 3.245121 2.342157 3.741274 2.142937 3.108173 2.261732 3.911998 3.673969 3.531829 3.500309 1.792169 2.410991 3.659226 4.431504 2.904126 3.277377 3.032058 3.349615 0.983105 0.000000 3.414120 2.454494 3.819212 3.688405 3.518241 2.540154 5.012726 4.864619 3.852394 4.363282 3.301307 3.765846 4.881628 5.740141 4.249103 4.623462 4.152097 4.662909 0.964765 1.563748 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:.7445,2.2254,-.736;.9417,1.3426,-1.1154;1.5338,2.4576,-.2311;-.4672,-1.5976,.3772;2.6965,-.3781,.7156;2.3298,-.4036,-.1918;-1.2362,1.4931,1.1063;-1.8954,1.0295,.5503;3.2626,-1.1572,.7798;-.5612,1.8113,.4696;-.7956,-1.8011,-.5335;-.8443,-2.7628,-.5992;-2.9367,-.0406,-.5548;-3.6829,-.4084,-.0657;-2.2757,-.7642,-.5946;.1468,-.8304,1.8405;1.0682,-.6667,1.5512;-.318,.0218,1.6862;1.2467,-.3445,-1.6657;.5045,-.9387,-1.4155;1.4755,-.5539,-2.5793; 1.3651986 0.9507198 0.8738970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.92D-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 -535.360959245793 -535.360959246 1 5.335087373296e+02 -2.047765660176e+03 5.879359814263e+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 7.7694 159.58 0.0335 0.000 35 36 0.69249 -535.075440875 2 Singlet-A 7.9093 156.76 0.0540 0.000 34 36 0.68389 3 Singlet-A 7.9965 155.05 0.0256 0.000 32 36 -0.33257 32 37 0.12871 33 36 0.58243 4 Singlet-A 8.0624 153.78 0.0651 0.000 30 36 0.22862 32 36 0.54769 33 36 0.31532 33 37 0.15982 5 Singlet-A 8.0801 153.44 0.0826 0.000 31 36 0.66646 31 37 -0.10920 6 Singlet-A 8.1592 151.96 0.1201 0.000 30 36 0.63409 32 36 -0.20869 7 Singlet-A 8.2794 149.75 0.0967 0.000 29 36 0.68070 30 37 0.11346 8 Singlet-A 8.8059 140.80 0.0040 0.000 33 36 -0.10413 35 37 0.67487 9 Singlet-A 8.9566 138.43 0.0304 0.000 32 36 -0.16043 32 37 0.24583 33 36 -0.12420 33 37 0.53770 33 40 0.12466 35 37 -0.14888 35 38 0.14703 10 Singlet-A 8.9901 137.91 0.0075 0.000 31 36 -0.12005 34 37 0.65885 11 Singlet-A 9.0447 137.08 0.0177 0.000 32 37 -0.30312 33 36 0.10961 33 38 -0.15990 35 38 0.55999 12 Singlet-A 9.1064 136.15 0.0077 0.000 31 37 0.10676 32 36 0.10097 32 37 0.41437 32 38 -0.13700 33 37 -0.25383 33 38 0.15624 34 38 -0.12438 35 38 0.34025 13 Singlet-A 9.1482 135.53 0.0267 0.000 31 36 0.12152 31 37 0.52974 31 38 0.11501 31 39 -0.16109 31 40 -0.11004 32 38 0.10040 33 38 -0.10996 34 37 0.14411 34 39 0.16242 35 38 -0.10560 14 Singlet-A 9.2410 134.17 0.0372 0.000 30 37 0.44452 30 38 -0.11971 31 37 -0.20244 33 38 -0.11481 34 38 -0.34632 35 39 -0.18415 15 Singlet-A 9.2900 133.46 0.0286 0.000 28 36 -0.10203 30 37 0.34417 30 38 -0.12280 32 37 0.15385 33 38 -0.10850 34 38 0.34884 34 39 -0.11851 35 39 0.36313 16 Singlet-A 9.3096 133.18 0.0255 0.000 28 36 -0.11529 32 37 -0.17291 32 38 -0.14843 33 37 0.10519 33 38 0.12592 34 38 -0.39631 34 39 -0.15536 35 39 0.42615 17 Singlet-A 9.3659 132.38 0.0208 0.000 30 37 0.16052 31 37 0.10582 32 37 -0.21895 32 38 -0.36480 33 37 0.12635 33 38 0.41243 34 38 0.18413 34 39 0.10989 35 39 -0.13349 18 Singlet-A 9.3952 131.96 0.0209 0.000 28 36 -0.16638 29 37 0.36744 29 39 0.12438 30 37 -0.17924 30 38 -0.17920 31 37 0.18659 31 38 -0.17206 31 39 0.15076 32 38 -0.16619 33 38 -0.11646 34 39 -0.20695 35 39 -0.16669 19 Singlet-A 9.4397 131.34 0.0085 0.000 28 36 0.17112 29 37 -0.18775 29 39 0.15956 30 38 -0.23551 30 39 -0.19113 31 38 0.40935 32 38 -0.10119 34 39 -0.24565 35 39 -0.15909 20 Singlet-A 9.4462 131.25 0.0669 0.000 28 36 0.38003 29 37 0.29414 29 38 -0.16192 30 37 -0.12469 31 38 0.13395 32 38 -0.17171 33 37 0.11072 33 38 -0.16054 34 39 0.28688 35 39 0.12731 PT1631.800S Mon Apr 24 15:27:09 2023 -19.13280 -19.13188 -19.12489 -19.12331 -19.12300 -19.11279 -19.11011 -1.03044 -1.01920 -1.01305 -1.01180 -1.00686 -0.99885 -0.98838 -0.55166 -0.54020 -0.53183 -0.52892 -0.52718 -0.52145 -0.51867 -0.43116 -0.42502 -0.41000 -0.39959 -0.39243 -0.39178 -0.37426 -0.33382 -0.32860 -0.32461 -0.32302 -0.32122 -0.31681 -0.31001 0.00704 0.04297 0.05390 0.06132 0.07934 0.09070 0.10715 0.11356 0.12015 0.13400 0.14171 0.15010 0.15430 0.15962 0.16277 0.17321 0.17900 0.18412 0.19852 0.20667 0.21136 0.21857 0.22595 0.23532 0.24956 0.25421 0.25824 0.26616 0.26978 0.27279 0.27726 0.28282 0.28470 0.28848 0.29452 0.33752 0.36616 0.39171 0.42875 0.43739 0.46870 0.48307 0.50910 0.51743 0.53644 0.53901 0.55065 0.55646 0.57095 0.57555 0.60123 0.60791 0.62401 0.62482 0.64847 0.68227 0.92580 0.92857 0.93705 0.97559 0.98063 0.99103 1.00396 1.01935 1.02395 1.04147 1.04594 1.05801 1.06528 1.07154 1.07715 1.08318 1.08602 1.09843 1.11440 1.12495 1.13644 1.21963 1.23360 1.26150 1.27444 1.27676 1.28387 1.29513 1.31212 1.32113 1.34672 1.35838 1.37914 1.40192 1.40344 1.43706 1.44624 1.45117 1.47536 1.50658 1.51514 1.54551 1.56898 1.58247 1.61030 1.62011 1.63628 1.65362 1.68459 1.69770 1.73679 1.74541 1.77491 1.78210 1.81466 1.84112 2.02505 2.02933 2.03718 2.04209 2.05337 2.20638 2.25893 2.27124 2.31705 2.33365 2.33878 2.36641 2.39620 2.44999 2.53465 2.56677 2.57343 2.58263 2.61314 2.67712 2.69647 2.70880 2.72231 2.74711 2.75911 2.77383 2.81069 2.82275 3.06407 3.08031 3.08872 3.09134 3.10395 3.10977 3.12605 3.12833 3.13982 3.14852 3.15996 3.18313 3.19435 3.22222 3.28604 3.29726 3.31675 3.32572 3.33558 3.34970 3.36709 3.69413 3.70255 3.70831 3.71189 3.72678 3.74536 3.77007 3.88757 3.89966 3.91065 3.92675 3.93737 3.94142 3.94976 4.99308 5.00691 5.01053 5.01495 5.03811 5.05747 5.06853 5.33384 5.36635 5.38781 5.41859 5.45318 5.48139 5.48675 5.63243 5.64316 5.65268 5.66934 5.69689 5.73839 5.74209 49.87049 49.87689 49.89599 49.90659 49.92772 49.93181 49.97250 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 -0.700241 0.392778 0.303767 0.387625 -0.722332 0.392491 -0.803665 0.394871 0.323793 0.406940 -0.718300 0.338876 -0.732468 0.318097 0.402641 -0.774398 0.391351 0.391869 -0.740585 0.390471 0.356420 0.00000 3.2411 -7.5747 -4.5452 9.4096 -38.4070 -44.3714 -54.4021 5.1346 -5.9412 5.5476 7.3198 1.3554 -8.6753 5.1346 -5.9412 5.5476 -3.1388 -52.8631 -47.8686 14.9188 -35.6764 5.8394 20.6209 -11.7829 -5.7858 3.6900 -698.4371 -468.1257 -406.4442 -0.7979 -59.2294 50.4153 39.2943 -39.1422 36.8775 -189.2694 -224.7430 -183.7378 -17.0335 26.2906 -3.5484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3609592 RMSD=8.754e-10 PG=C01 [X(H14O7)] 0 -1.9174134751 1.290600216 -0.8400462315 0 -1.1167637495 1.5909146438 -0.3595674011 0 -2.6102571329 1.2611587943 -0.168518781 0 1.3980520778 -0.7859977432 0.5805950821 0 -1.0223239859 0.5990905422 2.5387174802 0 -0.5302159764 1.2081431851 1.9509912771 0 -1.1602299412 -1.3549296089 -1.3706153605 0 -0.3062159237 -1.2513633155 -1.8381812206 0 -0.6153232226 0.704800131 3.4074487452 0 -1.4729649389 -0.4361266138 -1.2285368233 0 2.0260126283 -0.1806307214 0.1139458456 0 2.8802898645 -0.2808572316 0.551801365 0 1.4085550748 -0.9381068985 -2.4801584673 0 1.8444012545 -1.7696982716 -2.70334781 0 1.7676086725 -0.6891074124 -1.6019207547 0 -0.0171074352 -1.6561779169 1.1696079173 0 -0.4223611197 -0.942892645 1.7049019286 0 -0.4943860487 -1.6252452388 0.3109624172 0 0.3800796191 1.9788985998 0.5630677797 0 1.0903859838 1.3250043661 0.3776430913 0 0.790188797 2.8516752751 0.5340524435 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.9174,1.2906,-.84;-1.1168,1.5909,-.3596;-2.6103,1.2612,-.1685;1.3981,-.786,.5806;-1.0223,.5991,2.5387;-.5302,1.2081,1.951;-1.1602,-1.3549,-1.3706;-.3062,-1.2514,-1.8382;-.6153,.7048,3.4074;-1.473,-.4361,-1.2285;2.026,-.1806,.1139;2.8803,-.2809,.5518;1.4086,-.9381,-2.4802;1.8444,-1.7697,-2.7033;1.7676,-.6891,-1.6019;-.0171,-1.6562,1.1696;-.4224,-.9429,1.7049;-.4944,-1.6252,.311;.3801,1.9789,.5631;1.0904,1.325,.3776;.7902,2.8517,.5341; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 390.9699493952 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) -0.0184429239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.980861 0.000000 0.965323 1.541350 0.000000 4.162066 3.585794 4.562736 0.000000 3.563063 3.064749 3.207646 3.407482 0.000000 3.117853 2.414381 2.970135 3.093994 0.979049 0.000000 2.802438 3.114820 3.223590 3.267371 4.372653 4.242562 0.000000 3.170774 3.304819 3.795938 2.995258 4.805646 4.522961 0.979124 0.000000 4.481051 3.902186 4.132413 3.777203 0.965152 1.543329 5.231568 5.607027 0.000000 1.824841 2.234029 2.301706 3.411467 3.932805 3.701594 0.980912 1.548412 4.850735 0.000000 4.315696 3.638630 4.863491 0.989225 3.972385 3.440601 3.706082 3.224369 4.313676 3.756379 0.000000 5.236857 4.506724 5.748285 1.566214 4.466826 3.975727 4.601643 4.099722 4.620125 4.705799 0.965170 0.000000 4.326566 4.155730 5.131403 3.064549 5.784571 5.291532 2.829043 1.857607 6.438878 3.181462 2.772075 3.433768 0.000000 5.195052 5.055247 5.954447 3.457047 6.427171 6.014085 3.313007 2.375361 7.036705 3.867609 3.239639 3.726353 0.965049 0.000000 4.251951 3.880921 5.002388 2.215702 5.156361 4.637105 3.011488 2.161643 5.719714 3.271809 1.808181 2.458302 0.980929 1.544900 0.000000 4.041457 3.753829 4.126241 1.762619 2.823324 3.013001 2.801823 3.048648 3.307569 3.059272 2.732398 3.266206 3.983583 4.298591 3.435376 0.000000 3.701410 3.341318 3.626905 2.145364 1.852813 2.167752 3.189519 3.558382 2.377139 3.156841 3.017734 3.560258 4.568042 5.025384 3.974349 0.979564 0.000000 3.442671 3.343748 3.610837 2.087669 3.192065 3.273999 1.828694 2.189524 3.877108 2.177539 2.911724 3.640580 3.447274 3.817965 3.106782 0.982865 1.553660 0.000000 2.778661 1.800646 3.161089 2.946392 2.788153 1.830037 4.150433 4.083086 3.271797 3.532134 2.752158 3.370115 4.339114 5.183212 3.705492 3.706674 3.237987 3.717271 0.000000 3.245121 2.342157 3.741274 2.142937 3.108173 2.261732 3.911998 3.673969 3.531829 3.500309 1.792169 2.410991 3.659226 4.431504 2.904126 3.277377 3.032058 3.349615 0.983105 0.000000 3.414120 2.454494 3.819212 3.688405 3.518241 2.540154 5.012726 4.864619 3.852394 4.363282 3.301307 3.765846 4.881628 5.740141 4.249103 4.623462 4.152097 4.662909 0.964765 1.563748 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:.7445,2.2254,-.736;.9417,1.3426,-1.1154;1.5338,2.4576,-.2311;-.4672,-1.5976,.3772;2.6965,-.3781,.7156;2.3298,-.4036,-.1918;-1.2362,1.4931,1.1063;-1.8954,1.0295,.5503;3.2626,-1.1572,.7798;-.5612,1.8113,.4696;-.7956,-1.8011,-.5335;-.8443,-2.7628,-.5992;-2.9367,-.0406,-.5548;-3.6829,-.4084,-.0657;-2.2757,-.7642,-.5946;.1468,-.8304,1.8405;1.0682,-.6667,1.5512;-.318,.0218,1.6862;1.2467,-.3445,-1.6657;.5045,-.9387,-1.4155;1.4755,-.5539,-2.5793; 1.3651986 0.9507198 0.8738970 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.73D-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 -535.366459077906 -535.380075837785 -0.013616759879 -535.380139689262 -0.000063851477 -535.380151991903 -0.000012302641 -535.380158727261 -0.000006735358 -535.380158775741 -0.000000048480 -535.380158785150 -0.000000009409 -535.380158785423 -0.000000000273 -535.380158785 8 5.334608725779e+02 -2.047903439107e+03 5.881024255694e+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. PT472.100S Mon Apr 24 15:28:08 2023 -19.13259 -19.13147 -19.12467 -19.12316 -19.12284 -19.11250 -19.10989 -1.02951 -1.01822 -1.01194 -1.01071 -1.00576 -0.99768 -0.98714 -0.55063 -0.53907 -0.53078 -0.52776 -0.52606 -0.52019 -0.51743 -0.43111 -0.42517 -0.41024 -0.39969 -0.39265 -0.39206 -0.37451 -0.33406 -0.32876 -0.32486 -0.32329 -0.32152 -0.31698 -0.31019 0.00590 0.04136 0.05231 0.05959 0.07751 0.08908 0.10593 0.11278 0.11920 0.13318 0.14094 0.14895 0.15274 0.15784 0.16107 0.17151 0.17670 0.18234 0.19503 0.20357 0.20603 0.21551 0.22207 0.23033 0.24409 0.25153 0.25580 0.26256 0.26581 0.26914 0.27422 0.27933 0.28039 0.28479 0.28659 0.32773 0.35208 0.36882 0.40805 0.41919 0.45670 0.46058 0.48851 0.49738 0.50482 0.51508 0.52268 0.52446 0.53070 0.53816 0.54502 0.55119 0.56396 0.57050 0.58318 0.60571 0.62593 0.63338 0.64848 0.65650 0.66869 0.68370 0.69394 0.71134 0.73312 0.74294 0.75456 0.75962 0.77751 0.78624 0.79854 0.81234 0.82869 0.84427 0.86080 0.86586 0.87098 0.88079 0.88806 0.89811 0.90487 0.91734 0.93203 0.93807 0.94396 0.95091 0.96080 0.96747 0.98361 0.99560 1.00996 1.01420 1.01836 1.04307 1.04758 1.04903 1.06222 1.06304 1.07873 1.08196 1.09309 1.10334 1.11476 1.12494 1.13172 1.15298 1.16443 1.17276 1.18398 1.19282 1.20283 1.22257 1.22749 1.25106 1.26122 1.27762 1.29467 1.30201 1.32158 1.33317 1.35112 1.36608 1.36897 1.39124 1.39977 1.43300 1.44106 1.46101 1.48763 1.51952 1.52799 1.52990 1.53767 1.54777 1.56338 1.58065 1.59381 1.60177 1.61686 1.62327 1.65794 1.70104 1.71329 1.75949 1.78725 1.82911 1.84263 1.85963 1.89752 1.93964 2.03489 2.04413 2.07178 2.16454 2.18846 2.19787 2.22856 2.25018 2.27469 2.33015 2.34722 2.67396 2.71674 2.72595 2.72769 2.74423 2.76065 2.77524 2.79834 2.80093 2.82803 2.88144 2.90239 2.95137 2.97865 3.09879 3.11221 3.11706 3.15768 3.16925 3.17386 3.19832 3.24560 3.25219 3.25870 3.26248 3.28844 3.30458 3.32142 3.32879 3.36113 3.37725 3.38433 3.40820 3.41579 3.42338 3.43678 3.45309 3.46579 3.48030 3.49213 3.50538 3.50873 3.51523 3.54138 3.54483 3.55615 3.56300 3.58877 3.62715 3.77697 3.78905 3.81870 3.84171 3.85806 3.90965 3.95906 4.01172 4.03576 4.05353 4.07021 4.08584 4.11519 4.13347 4.15084 4.16391 4.16797 4.18907 4.21315 4.22070 4.22548 4.29557 4.34368 4.34969 4.36781 4.38730 4.40565 4.44045 4.62420 4.63723 4.64615 4.64991 4.66092 4.75289 4.76490 4.80918 4.83751 4.86522 4.88752 4.89235 4.90771 4.91957 5.01382 5.01614 5.02394 5.03001 5.05857 5.13907 5.14346 5.14971 5.16766 5.19430 5.20768 5.21220 5.24431 5.25373 5.27030 5.27329 5.28702 5.29547 5.31003 5.31491 5.32682 5.33260 5.35909 5.36562 5.37018 5.38072 5.39377 5.41011 5.41965 5.43554 5.44983 5.45783 5.47550 5.53785 5.56351 5.57413 5.58701 5.59315 5.60049 5.60740 5.61912 5.62507 5.64825 5.66722 5.68604 5.70800 5.72671 5.74922 5.77263 5.78737 5.79393 5.81178 5.87617 5.88732 5.90549 5.93059 6.92495 6.94401 6.95323 6.97356 6.98402 6.99644 7.00815 7.01371 7.01908 7.05505 7.07513 7.09126 7.09738 7.16200 14.35219 14.35595 14.36820 14.37451 14.37929 14.38386 14.38499 14.38572 14.39402 14.40350 14.40491 14.41365 14.43315 14.44505 14.45075 14.46465 14.46753 14.48001 14.48942 14.49261 14.52024 14.67072 14.67486 14.68146 14.68390 14.68884 14.71098 14.71816 15.04891 15.06492 15.07139 15.07181 15.07749 15.08162 15.08548 49.99703 50.00391 50.01621 50.03267 50.05959 50.06908 50.07667 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 -0.737988 0.441761 0.286702 0.461611 -0.750820 0.442907 -0.861082 0.424124 0.292602 0.448902 -0.745385 0.294924 -0.767974 0.290687 0.460650 -0.853057 0.422158 0.431000 -0.729379 0.435830 0.311827 -0.00000 3.1077 -7.2827 -4.4141 9.0653 -38.3281 -43.9147 -53.4955 4.9203 -5.6548 5.3616 6.9180 1.3314 -8.2494 4.9203 -5.6548 5.3616 -3.4504 -51.0148 -46.2933 14.3686 -34.0572 6.1492 19.9811 -11.5241 -5.4638 3.6653 -697.7142 -463.3678 -401.1825 -2.3919 -55.5814 49.4112 38.1005 -39.2558 35.4718 -189.8154 -222.0766 -180.6714 -16.7177 25.9560 -4.3322 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF71 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3801588 RMSD=8.277e-09 Dipole=2.5446382,1.6910574,1.8399857 Quadrupole=4.4285155,-0.4274938,-4.0010216,-2.7053607,-0.7488322,7.3274301 PG=C01 [X(H14O7)] 0 -1.9174134751 1.290600216 -0.8400462315 0 -1.1167637495 1.5909146438 -0.3595674011 0 -2.6102571329 1.2611587943 -0.168518781 0 1.3980520778 -0.7859977432 0.5805950821 0 -1.0223239859 0.5990905422 2.5387174802 0 -0.5302159764 1.2081431851 1.9509912771 0 -1.1602299412 -1.3549296089 -1.3706153605 0 -0.3062159237 -1.2513633155 -1.8381812206 0 -0.6153232226 0.704800131 3.4074487452 0 -1.4729649389 -0.4361266138 -1.2285368233 0 2.0260126283 -0.1806307214 0.1139458456 0 2.8802898645 -0.2808572316 0.551801365 0 1.4085550748 -0.9381068985 -2.4801584673 0 1.8444012545 -1.7696982716 -2.70334781 0 1.7676086725 -0.6891074124 -1.6019207547 0 -0.0171074352 -1.6561779169 1.1696079173 0 -0.4223611197 -0.942892645 1.7049019286 0 -0.4943860487 -1.6252452388 0.3109624172 0 0.3800796191 1.9788985998 0.5630677797 0 1.0903859838 1.3250043661 0.3776430913 0 0.790188797 2.8516752751 0.5340524435