Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF25 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3237,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4787,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5825,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5073,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3455,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228838/Gau-13408.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228838/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF25 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9925 0.963 1.7143 1.7376 1.6771 1.0328 1.4981 0.9872 1.8335 0.9772 0.9622 0.9834 1.7774 1.0173 1.0502 1.5561 1.4503 0.9638 0.9625 0.9782 0.9723 1.6386 1.9131 0.9639 1.0002 1.7992 0.9629 0.9631 1.7966 0.9831 0.9803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.3209 101.6408 107.8162 116.4558 117.5169 105.6743 121.437 109.7296 87.7196 106.2757 119.9369 110.7514 107.113 106.8993 106.1419 102.7283 108.0 105.0881 107.0072 100.1953 104.5987 103.7309 100.2234 103.1641 113.3781 105.2507 109.2399 106.503 118.0404 103.075 117.7027 119.428 85.8001 105.1652 113.781 114.4857 101.8082 105.8373 104.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 15 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 28 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 19 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.4246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.101 169.2398 167.2289 175.0915 172.5352 176.0165 168.9697 174.0794 172.662 170.4615 171.3729 178.068 180.0026 181.1045 176.9333 183.833 183.6399 178.6209 173.8124 176.8442 191.3799 182.0323 173.803 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 26 8.8218 -125.7265 101.4758 129.6739 -4.8744 -137.6722 -97.8944 127.5573 -5.2404 -68.965 41.8905 175.4316 -73.713 42.0774 152.9329 -66.6058 -174.8581 170.9316 62.6793 62.0284 -46.2239 -93.2474 162.6512 139.1917 35.0903 29.3537 -74.7477 76.7514 -30.5284 -159.0438 93.6764 -32.0427 -139.3226 45.7199 -64.7901 -66.6101 -177.1202 131.8552 -112.1173 -3.2202 -115.9282 0.0993 108.9965 54.8602 162.8964 -58.066 49.9702 -39.0337 -171.3576 70.8871 -147.8051 79.871 -37.8843 54.7298 175.6267 -58.1787 -51.4316 69.4653 -164.3401 77.4366 -148.7389 -35.1536 179.1405 -47.035 66.5503 -67.9601 36.6122 174.9363 -80.4914 51.1453 155.7175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 629.4513674680 28 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= 312 RedAO= T EigKep= 1.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00179 0.00267 0.00298 0.00353 0.00376 0.00424 0.00575 0.00602 0.00701 0.01031 0.01129 0.01214 0.01440 0.01647 0.02171 0.02268 0.02898 0.03104 0.03185 0.03474 0.03630 0.03714 0.03831 0.04040 0.04132 0.04269 0.04451 0.04721 0.04904 0.05099 0.05238 0.05363 0.05410 0.05622 0.05716 0.05831 0.05870 0.06106 0.06363 0.06547 0.06612 0.06700 0.07037 0.07165 0.07336 0.07373 0.07582 0.07920 0.08015 0.08318 0.08631 0.08890 0.09208 0.09453 0.09752 0.10784 0.10937 0.11845 0.35855 0.38412 0.41460 0.43851 0.45557 0.46286 0.47539 0.48266 0.49271 0.49722 0.50517 0.51789 0.54732 0.54825 0.54837 0.54910 0.54986 0.55268 0.56380 -1.07933344e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.86984 1.82471 3.29361 3.34060 3.27556 1.93793 2.90899 1.86578 3.46068 1.85145 1.82357 1.86066 3.39181 1.91681 1.96448 3.00087 2.82977 1.82533 1.82426 1.85493 1.84575 3.19638 3.51975 1.82554 1.88348 3.40168 1.82616 1.82611 3.43393 1.85747 1.85271 1.85677 1.81807 1.88122 2.04110 2.04619 1.80347 2.10179 1.94732 1.42622 1.85850 2.12040 1.98541 1.87801 1.86748 1.85581 1.80399 1.93471 1.84682 1.93959 1.76557 1.83507 1.81906 1.75440 1.81851 2.00076 1.80721 1.90340 1.86252 2.05602 1.80510 2.02310 2.10734 1.41839 1.83984 2.00428 2.05692 1.76843 1.86475 1.82816 2.97635 3.06917 2.95851 2.97549 3.06907 3.00505 3.06039 3.00583 3.00801 3.00358 2.99292 2.99171 3.11177 3.13037 3.20736 3.11470 3.24232 3.22681 3.12763 3.06651 3.07922 3.29678 3.17740 3.07407 0.20626 -2.14252 1.72810 2.31044 -0.03834 -2.45091 -1.68742 2.24699 -0.16558 -1.13050 0.87443 3.08599 -1.19228 0.80866 2.81359 -1.10476 -3.03187 3.00852 1.08142 1.14464 -0.78246 -1.62079 2.81562 2.42933 0.58256 0.48467 -1.36210 1.37556 -0.51942 -2.82082 1.56739 -0.52591 -2.42089 0.73284 -1.23760 -1.23516 3.07758 2.32129 -1.94938 -0.05719 -1.99866 0.01385 1.90604 0.95043 2.85017 -1.02966 0.87008 -0.67385 -2.99775 1.21735 -2.66654 1.29274 -0.77534 0.94084 3.06390 -1.01212 -0.92424 1.19881 -2.87720 1.37420 -2.59946 -0.58130 -3.11101 -0.80149 1.21668 -1.20176 0.62553 3.10475 -1.35115 0.87145 2.69874 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00022 0.00016 -0.00000 -0.00004 -0.00002 0.00009 -0.00000 -0.00001 0.00001 -0.00040 0.00002 0.00001 -0.00007 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00006 -0.00036 -0.00002 -0.00004 0.00039 -0.00000 0.00000 -0.00013 0.00002 0.00000 0.00004 -0.00004 0.00006 0.00003 0.00015 -0.00025 -0.00027 0.00000 -0.00013 0.00002 -0.00004 0.00040 -0.00012 -0.00007 -0.00001 0.00014 0.00003 -0.00001 -0.00030 -0.00014 -0.00007 -0.00003 -0.00004 -0.00015 -0.00003 0.00013 0.00009 0.00015 -0.00015 -0.00017 0.00011 -0.00011 -0.00007 -0.00003 0.00022 -0.00011 0.00018 -0.00004 -0.00000 0.00029 0.00003 -0.00000 0.00014 0.00005 -0.00012 -0.00004 0.00008 -0.00020 -0.00023 0.00002 0.00014 -0.00025 -0.00001 -0.00023 0.00000 0.00005 -0.00001 -0.00006 0.00013 -0.00009 -0.00010 0.00010 -0.00000 -0.00023 0.00007 -0.00028 -0.00002 0.00029 -0.00006 -0.00010 0.00021 -0.00014 0.00007 0.00014 0.00010 0.00018 0.00005 0.00012 -0.00056 -0.00029 -0.00069 -0.00041 -0.00047 -0.00019 -0.00009 0.00006 0.00015 0.00030 -0.00026 -0.00010 0.00008 0.00009 -0.00031 -0.00031 0.00014 0.00014 0.00009 0.00001 0.00018 0.00010 -0.00019 0.00005 -0.00005 -0.00032 -0.00008 -0.00018 -0.00016 -0.00011 0.00004 0.00008 0.00032 0.00040 0.00045 0.00073 0.00081 0.00085 -0.00012 -0.00001 -0.00017 -0.00003 0.00009 -0.00008 0.00056 0.00047 0.00032 0.00050 0.00042 0.00027 -0.00025 -0.00008 -0.00035 -0.00017 -0.00042 -0.00024 -0.00001 -0.00001 -0.00030 -0.00015 -0.00002 -0.00003 0.00004 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00027 -0.00002 -0.00004 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00003 -0.00002 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-0.00011 -0.00020 0.00007 0.00008 -0.00005 -0.00016 0.00004 -0.00008 -0.00020 -0.00001 0.00003 -0.00012 0.00009 0.00012 -0.00002 -0.00016 -0.00002 -0.00019 -0.00005 -0.00028 -0.00014 -0.00003 -0.00002 -0.00029 -0.00037 0.00014 -0.00003 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00000 -0.00067 0.00000 -0.00003 -0.00012 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00032 -0.00002 -0.00003 0.00042 -0.00002 -0.00002 -0.00045 0.00002 0.00000 0.00001 -0.00004 0.00006 0.00006 0.00026 -0.00037 -0.00042 0.00002 -0.00021 0.00002 -0.00003 0.00061 -0.00010 -0.00010 -0.00013 0.00025 0.00004 -0.00004 -0.00050 -0.00014 -0.00006 -0.00000 0.00005 -0.00014 -0.00010 0.00031 0.00026 0.00005 -0.00026 -0.00021 0.00017 -0.00017 -0.00018 -0.00001 0.00037 -0.00017 0.00025 0.00001 0.00002 0.00023 -0.00002 0.00013 -0.00005 -0.00020 -0.00020 -0.00010 0.00011 0.00002 -0.00021 0.00014 0.00006 0.00015 0.00003 -0.00016 0.00013 -0.00002 0.00006 -0.00015 0.00006 -0.00039 -0.00019 0.00006 -0.00034 -0.00044 0.00005 -0.00054 -0.00018 0.00031 -0.00028 -0.00025 0.00024 -0.00035 0.00024 0.00039 0.00027 0.00043 0.00018 0.00034 -0.00078 -0.00051 -0.00079 -0.00052 -0.00044 -0.00018 -0.00011 0.00004 0.00026 0.00041 -0.00034 -0.00019 0.00031 0.00022 -0.00031 -0.00040 0.00038 0.00028 -0.00008 -0.00017 0.00017 0.00008 0.00016 0.00041 0.00036 -0.00010 0.00015 0.00010 -0.00041 -0.00031 -0.00016 -0.00006 -0.00008 -0.00009 0.00023 0.00061 0.00061 0.00093 -0.00004 -0.00005 -0.00033 0.00002 0.00000 -0.00028 0.00054 0.00050 0.00020 0.00059 0.00054 0.00024 -0.00041 -0.00010 -0.00054 -0.00022 -0.00070 -0.00039 1.86981 1.82469 3.29332 3.34023 3.27570 1.93790 2.90900 1.86579 3.46071 1.85143 1.82355 1.86066 3.39114 1.91681 1.96445 3.00075 2.82976 1.82531 1.82425 1.85488 1.84576 3.19640 3.51943 1.82552 1.88344 3.40211 1.82614 1.82609 3.43349 1.85749 1.85271 1.85678 1.81803 1.88127 2.04115 2.04644 1.80309 2.10136 1.94734 1.42601 1.85852 2.12036 1.98602 1.87791 1.86737 1.85568 1.80424 1.93475 1.84678 1.93909 1.76543 1.83501 1.81905 1.75445 1.81837 2.00066 1.80752 1.90366 1.86257 2.05577 1.80488 2.02327 2.10717 1.41821 1.83983 2.00465 2.05675 1.76869 1.86477 1.82819 2.97659 3.06915 2.95864 2.97544 3.06886 3.00485 3.06029 3.00594 3.00803 3.00338 2.99306 2.99177 3.11192 3.13040 3.20720 3.11483 3.24230 3.22686 3.12748 3.06657 3.07883 3.29659 3.17745 3.07373 0.20582 -2.14247 1.72755 2.31026 -0.03803 -2.45119 -1.68767 2.24723 -0.16593 -1.13026 0.87482 3.08626 -1.19185 0.80885 2.81392 -1.10554 -3.03238 3.00773 1.08090 1.14420 -0.78264 -1.62090 2.81566 2.42959 0.58296 0.48433 -1.36229 1.37588 -0.51920 -2.82113 1.56698 -0.52553 -2.42061 0.73277 -1.23777 -1.23499 3.07765 2.32145 -1.94897 -0.05683 -1.99876 0.01400 1.90614 0.95002 2.84986 -1.02982 0.87001 -0.67393 -2.99784 1.21758 -2.66593 1.29335 -0.77441 0.94080 3.06384 -1.01245 -0.92423 1.19881 -2.87748 1.37474 -2.59897 -0.58110 -3.11042 -0.80095 1.21692 -1.20217 0.62543 3.10422 -1.35137 0.87075 2.69835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001106 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.242153e-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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9895 0.9656 1.7429 1.7678 1.7334 1.0255 1.5394 0.9873 1.8313 0.9797 0.965 0.9846 1.7949 1.0143 1.0396 1.588 1.4974 0.9659 0.9654 0.9816 0.9767 1.6915 1.8626 0.966 0.9967 1.8001 0.9664 0.9663 1.8172 0.9829 0.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.3849 104.1679 107.7857 116.9461 117.2379 103.3309 120.4234 111.5734 81.7162 106.4841 121.4898 113.7554 107.6019 106.9985 106.3303 103.3611 110.8507 105.8149 111.1304 101.1595 105.1419 104.2242 100.5199 104.1929 114.635 103.5456 109.057 106.7146 117.8014 103.4244 115.9151 120.7419 81.268 105.4149 114.8367 117.8529 101.3238 106.8426 104.746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8503 169.51 170.4831 175.8446 172.1766 175.3474 172.2211 172.346 172.0926 171.4818 171.4123 178.2914 179.3568 183.7679 178.4593 185.7713 184.8824 179.1997 175.698 176.4263 188.8915 182.0514 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 11.8177 -122.7573 99.0126 132.3784 -2.1966 -140.4267 -96.6819 128.7431 -9.487 -64.7726 50.101 176.814 -68.3123 46.3329 161.2066 -63.2983 -173.7132 172.3755 61.9607 65.5831 -44.8318 -92.8646 161.3232 139.1901 33.378 27.7694 -78.0428 78.8139 -29.7605 -161.621 89.8046 -30.1324 -138.7067 41.9888 -70.9095 -70.7695 176.3322 133.0002 -111.6913 -3.2769 -114.5147 0.7938 109.2082 54.4557 163.3026 -58.9952 49.8517 -38.6086 -171.7587 69.7492 -152.7816 74.0684 -44.4237 53.9062 175.5483 -57.9899 -52.9552 68.6869 -164.8514 78.7358 -148.9383 -33.3058 -178.2478 -45.9219 69.7106 -68.8556 35.84 177.8893 -77.4151 49.9305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0273850815 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4062,-2.5768,-.5406;.6822,-2.5284,.4115;.3238,-3.5129,-.7512;1.9105,.2098,-1.0745;1.6803,-1.7294,-1.3137;-1.8609,.0115,.7714;-1.7221,-.9129,-.8059;-2.4788,-1.3666,-1.1899;1.5391,1.0841,-.6691;1.3216,.8931,.3062;-1.0054,-1.5826,-.7362;.6205,1.2736,-1.1414;2.3546,-1.0963,-1.6588;3.1794,-1.3495,-1.2294;1.2,-2.2281,1.9782;.5028,-2.5319,2.5682;-1.7634,.6208,1.5291;-1.9186,1.4986,1.1408;.8602,.5074,1.7414;1.1701,1.1179,2.4198;-.1371,.5821,1.7261;-2.0345,3.059,.0401;-2.9102,3.3454,-.2397;-1.5808,3.8641,.3113;-.683,1.4425,-1.7545;-1.1154,.5841,-1.5476;-1.1597,2.0913,-1.1952;1.1326,-1.2524,1.9988; 0.000000 0.992509 0.000000 0.962994 1.565124 0.000000 3.211352 3.348751 4.059583 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3.110640 2.164138 3.465936 4.771501 4.135081 3.909532 4.353822 4.936684 4.962780 4.185446 3.754335 5.315662 4.832900 4.794147 0.962500 0.000000 4.383603 4.140965 5.161740 4.521641 5.046193 0.977154 2.793956 3.443084 3.994168 3.329745 3.249803 3.638775 5.483493 5.993607 4.135178 4.019336 0.000000 4.984103 4.849016 5.807164 4.607667 5.421882 1.533396 3.105434 3.735760 3.924701 3.400332 3.721690 3.421413 5.729841 6.302360 4.931052 4.913839 0.972332 0.000000 3.863389 3.319027 4.760570 3.020057 3.874144 2.931056 3.895370 4.822125 2.569787 1.556128 3.739876 2.992470 4.045453 4.201464 2.766638 3.169923 2.634630 3.010812 0.000000 4.795666 4.191233 5.675865 3.685495 4.722934 3.623311 4.784775 5.702385 3.111020 2.130938 4.688893 3.606732 4.789573 4.841686 3.375115 3.713230 3.105818 3.364677 0.963871 0.000000 3.925782 3.474814 4.808116 3.489198 4.229187 2.051426 3.340351 4.217079 2.966240 2.059330 3.391530 3.045417 4.525761 4.844111 3.122253 3.288683 1.638638 2.087171 1.000230 1.573925 0.000000 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3.802103 3.530201 1.831312 0.000000 3.236581 3.750147 3.601553 4.675567 4.191382 2.464686 0.964990 0.000000 3.895950 3.931162 4.821631 1.025510 2.933040 3.791963 3.847600 4.769953 0.000000 3.748024 3.545995 4.703269 1.646104 3.147324 3.327155 3.759218 4.722476 1.014331 0.000000 1.767767 2.274348 2.370625 3.454757 2.753822 2.376802 0.984619 1.562014 3.726897 3.616647 0.000000 3.984654 4.175542 4.899174 1.660023 3.243544 3.295419 3.255114 4.122508 1.039557 1.643933 3.366168 0.000000 2.718371 3.095421 3.319141 1.539372 0.987329 4.951122 4.127407 4.839498 2.563229 3.023173 3.494638 3.002849 0.000000 3.178374 3.363977 3.673840 2.088339 1.558089 5.651861 4.959919 5.685015 3.063504 3.407189 4.257150 3.717459 0.965922 0.000000 2.713971 1.733353 3.206541 4.033857 3.456543 4.029972 4.286453 4.971808 4.287250 3.562725 3.615692 4.752230 4.100148 4.108174 0.000000 3.223874 2.267785 3.589042 4.869801 4.267436 4.059659 4.487478 5.066655 5.036250 4.246926 3.901666 5.394337 4.979980 5.043684 0.965356 0.000000 4.438165 4.201658 5.224187 4.486868 5.070270 0.979743 2.802030 3.430587 3.960206 3.339571 3.282645 3.563778 5.482169 6.103030 4.186576 4.152702 0.000000 5.061978 4.929995 5.889892 4.583157 5.460781 1.544078 3.146404 3.755331 3.906064 3.431591 3.780790 3.359341 5.735443 6.407530 4.994181 5.052503 0.976731 0.000000 3.943076 3.397857 4.843212 3.062664 3.958782 2.971547 3.970021 4.889334 2.597566 1.587992 3.830354 2.999463 4.140484 4.403008 2.773118 3.206033 2.681353 3.076193 0.000000 4.874398 4.268915 5.756801 3.741050 4.813600 3.677010 4.866370 5.774095 3.153733 2.175738 4.782683 3.621835 4.899710 5.061913 3.374510 3.722419 3.170477 3.447633 0.966033 0.000000 4.008304 3.554661 4.896598 3.491843 4.294074 2.103814 3.417529 4.283198 2.955632 2.063137 3.483791 3.014321 4.581213 5.005304 3.142846 3.364297 1.691451 2.150618 0.996693 1.574945 0.000000 6.322317 6.358081 7.181617 5.066055 6.338475 3.143059 4.198575 4.724332 4.232291 4.110508 4.952747 3.483442 6.372899 7.104232 6.573430 6.771960 2.831631 1.862569 4.297075 4.518406 3.594281 0.000000 6.932110 7.029140 7.738412 5.885827 7.047010 3.621812 4.566234 4.919534 5.102602 5.026472 5.423006 4.275901 7.119850 7.900180 7.330978 7.465249 3.382600 2.444644 5.186564 5.426051 4.416159 0.966361 0.000000 6.967476 6.936451 7.866109 5.355657 6.837958 3.904105 5.044648 5.634401 4.422327 4.292307 5.728074 3.805963 6.770870 7.430464 6.991158 7.223477 3.444197 2.498609 4.482748 4.514508 3.905356 0.966335 1.537560 0.000000 4.441803 4.807364 5.265166 2.974296 4.057312 3.006250 2.764483 3.416649 2.534926 2.964759 3.262069 1.497450 3.991891 4.856117 5.611669 6.097553 3.428539 3.021461 3.964247 4.613783 3.609370 2.790133 3.331744 3.369341 0.000000 3.749644 4.166650 4.521052 3.097921 3.702405 2.372362 1.794868 2.441761 2.864498 3.110492 2.369567 1.945899 3.872758 4.775487 5.115050 5.523399 3.025604 2.843431 3.869053 4.644433 3.411129 3.119834 3.582453 3.865320 0.982929 0.000000 5.078716 5.317139 5.929020 3.638682 4.848875 2.843834 3.135038 3.755382 2.981307 3.198043 3.781672 2.013533 4.814579 5.628587 5.904362 6.294134 3.036324 2.396579 3.940273 4.454132 3.437130 1.817160 2.389793 2.424186 0.980411 1.554971 0.000000 3.011179 2.150957 3.716191 3.553909 3.486413 3.502240 4.050988 4.849010 3.603008 2.762013 3.543542 4.077900 3.981671 4.072639 0.981586 1.546112 3.514424 4.244978 1.800093 2.407421 2.250954 5.761098 6.563291 6.109978 4.995549 4.609219 5.193295 0.000000 H19O9(1+) 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3892,-.1316,1.3015;2.5057,.6866,.7575;3.1,-.1276,1.9551;.9125,-1.6112,-1.2109;2.3973,-1.4252,.1336;-1.1057,1.1485,1.1285;-.2364,-.1375,2.1003;-.3275,-.1694,3.0604;.0132,-1.2714,-1.568;.0752,-.2618,-1.644;.7298,-.143,1.911;-.6979,-1.4663,-.8352;2.2265,-2.0951,-.5714;2.9612,-2.0158,-1.1934;2.5332,1.9894,-.3856;2.4246,2.8414,.0551;-1.5544,1.7323,.4822;-2.3653,1.2444,.2406;.1175,1.3241,-1.5739;-.183,1.7707,-2.376;-.5417,1.5439,-.8593;-3.7525,.0764,-.1843;-4.4872,.0474,.4429;-4.1623,.0936,-1.0593;-1.6479,-1.6901,.3004;-1.1887,-1.2204,1.0316;-2.4436,-1.1477,.1163;1.6898,1.8393,-.8649; 0.9343996 0.5613989 0.5096324 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -9.58811698e-01 1.14914132e+00 2.19411662e-01 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000091613 0.001176785 -0.000636892 0.000028513 -0.000372770 0.000054337 -0.000380316 -0.002470633 -0.000857810 -0.001036570 0.002283038 0.000889312 -0.001375857 -0.001026178 0.000278509 -0.000127811 -0.001718259 -0.002527477 -0.000103232 0.002494397 0.000824733 -0.002443319 -0.001154658 -0.001079317 0.000434409 0.000413411 -0.000487518 0.000542056 -0.000143754 -0.001273594 0.001563014 -0.001580630 -0.000108622 0.002288441 -0.000267535 0.001047566 0.000667466 -0.000490302 -0.002092525 0.002772729 -0.000616762 0.000309810 0.002153982 -0.001431010 -0.000239556 -0.001890663 -0.001728396 0.002501731 -0.001200548 -0.000804169 0.002192352 -0.000666489 0.003381899 -0.001617571 0.000450736 -0.001223763 0.000794307 0.000960307 0.001194470 0.001724859 0.000529450 0.000173037 0.000327133 0.001386148 -0.003395776 0.000662434 -0.003271344 0.000546785 -0.000963006 0.001752295 0.002709825 0.001148433 -0.001348809 0.000438570 -0.002126157 -0.000701130 -0.001205788 0.000712884 -0.000913994 0.001226665 0.000788832 0.000022149 0.003591498 -0.000247187 0.003591498 0.001473490 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.772972926560 -688.772973379979 -0.000000453419 -688.772973376168 0.000000003811 -688.772973387422 -0.000000011254 -688.772973387500 -0.000000000079 -688.772973387534 -0.000000000034 -688.772973388 6 6.863617647556e+02 -2.861019921463e+03 8.623102675256e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT19124.100S Tue Aug 1 12:35:46 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.752066 0.444193 0.347873 0.518906 0.425614 0.366181 -0.742934 0.355594 -0.667184 0.442699 0.393645 0.496451 -0.730964 0.326024 -0.714342 0.317405 -0.708499 0.375493 -0.757411 0.344018 0.448516 -0.658510 0.334920 0.327164 -0.739209 0.387778 0.413856 0.404789 1.00000 -19.17457 -19.14788 -19.14127 -19.13771 -19.13593 -19.13339 -19.13032 -19.12900 -19.12054 -1.07976 -1.03749 -1.03379 -1.03137 -1.02531 -1.01843 -1.01273 -1.00751 -1.00301 -0.57495 -0.56862 -0.55332 -0.54900 -0.54721 -0.54409 -0.54222 -0.53916 -0.53345 -0.52825 -0.45560 -0.44368 -0.43244 -0.41361 -0.41002 -0.40370 -0.39720 -0.39291 -0.37719 -0.34422 -0.34228 -0.33861 -0.33608 -0.33371 -0.33166 -0.32764 -0.32264 0.00073 0.02674 0.04414 0.05004 0.06210 0.08050 0.08390 0.10016 0.10562 0.10943 0.12159 0.12860 0.13554 0.13953 0.14203 0.14480 0.14897 0.15589 0.17016 0.17351 0.17745 0.18439 0.18665 0.19720 0.20864 0.21710 0.22010 0.22233 0.22747 0.23030 0.23439 0.24025 0.25079 0.26316 0.26476 0.27342 0.27516 0.27812 0.28161 0.28846 0.28956 0.30003 0.30164 0.30657 0.31399 0.32984 0.34261 0.36385 0.39906 0.40943 0.42546 0.42921 0.46259 0.46822 0.49410 0.50009 0.50840 0.51936 0.51974 0.52667 0.54887 0.55020 0.55472 0.56287 0.58745 0.59075 0.60048 0.61504 0.63270 0.63533 0.65376 0.66991 0.68568 0.69315 0.91696 0.92536 0.94418 0.95040 0.95434 0.97078 0.98059 1.00090 1.00427 1.01518 1.03244 1.03924 1.04718 1.05159 1.05556 1.06527 1.06703 1.07868 1.08230 1.09248 1.09829 1.10788 1.11553 1.11680 1.12821 1.14261 1.15248 1.18078 1.21094 1.22559 1.23671 1.26034 1.27122 1.27691 1.28663 1.29960 1.31044 1.33138 1.34290 1.35568 1.36126 1.37326 1.39393 1.40591 1.41450 1.44337 1.45192 1.46150 1.46683 1.51291 1.52680 1.54116 1.56749 1.57639 1.58269 1.59373 1.59890 1.60325 1.61639 1.63581 1.65781 1.67295 1.69933 1.70260 1.71172 1.72622 1.73405 1.76858 1.77457 1.80814 1.83320 1.86464 1.88360 1.97314 2.00508 2.01742 2.03407 2.04513 2.05843 2.10037 2.15936 2.19269 2.21920 2.27460 2.28166 2.29494 2.33799 2.35209 2.36463 2.37538 2.40662 2.45027 2.45559 2.53857 2.55787 2.58330 2.58991 2.59847 2.62282 2.65052 2.69317 2.69888 2.71511 2.73398 2.75100 2.76620 2.77548 2.79845 2.80655 2.84997 2.87745 2.91327 3.06397 3.07783 3.08897 3.09560 3.10346 3.11073 3.12121 3.12594 3.13862 3.14608 3.15098 3.16306 3.17017 3.17614 3.18380 3.19811 3.27413 3.28120 3.29475 3.30013 3.30845 3.31345 3.31723 3.32904 3.33269 3.35473 3.49807 3.66792 3.68410 3.68529 3.70146 3.70534 3.72536 3.73384 3.76507 3.85297 3.88239 3.89256 3.90225 3.91143 3.91779 3.91963 3.93197 3.94934 3.95365 4.95985 4.98182 4.99538 5.00517 5.00571 5.02917 5.03970 5.05138 5.16783 5.37208 5.39239 5.39425 5.41846 5.44562 5.45386 5.47098 5.49398 5.59995 5.64168 5.65249 5.66180 5.66664 5.66821 5.67677 5.72331 5.75277 5.77596 49.85408 49.86209 49.88026 49.90443 49.90868 49.92532 49.93069 49.93905 49.97906 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.734420 0.426442 0.345909 0.514146 0.423923 0.374613 -0.745680 0.356492 -0.639957 0.449880 0.393468 0.493933 -0.738093 0.331534 -0.722911 0.319563 -0.739623 0.393979 -0.748513 0.345899 0.439187 -0.670128 0.336078 0.332626 -0.747506 0.385949 0.417100 0.406111 1.00000 -8.83672246e-01 1.07131843e+00 1.36100967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2461 2.7230 0.3459 3.5467 -12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312 25.6126 -27.5685 1.9559 -1.4055 9.4281 -2.8312 -121.7281 44.3195 27.0623 28.0926 -12.9252 7.9852 4.3184 8.4598 -14.4000 20.4337 -612.4794 -785.7654 -348.3187 -83.4639 109.6673 71.0474 -9.1797 33.7877 -50.7667 -404.1440 -228.6359 -198.3316 45.9951 20.9777 -26.1317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7729734 4.481E-9 1.49E-5 -1.2146354,17.863675,-16.6490396,-8.1970456,5.4008583,7.198847 C01 [X(H19O9)] -0.9288728 0.444264 0.9417792 -0.000003590 0.000002986 -0.000010516 -0.000009271 -0.000000920 -0.000013405 0.000011314 0.000008816 0.000000980 -0.000012484 0.000032302 0.000003476 -0.000010309 -0.000018187 0.000001821 -0.000011873 0.000007700 0.000013719 0.000025664 0.000001613 -0.000013946 0.000005101 0.000005343 0.000009725 0.000002698 -0.000026488 0.000000171 -0.000008244 0.000020435 -0.000007246 -0.000007382 -0.000004421 0.000001579 0.000014326 -0.000003756 0.000004090 -0.000000136 0.000015772 -0.000007288 -0.000003668 -0.000000155 -0.000005711 0.000012110 0.000024345 0.000010349 0.000002302 -0.000007861 -0.000021768 0.000009992 0.000000267 -0.000026018 0.000007924 -0.000018166 0.000012961 0.000031169 -0.000018214 -0.000056398 -0.000017688 0.000002550 0.000008327 -0.000009536 0.000002501 0.000032124 -0.000035209 0.000013312 -0.000011622 0.000014956 0.000000770 0.000017194 0.000002817 -0.000023006 0.000003255 -0.000010784 -0.000000308 0.000026345 -0.000010872 -0.000000013 0.000005783 0.000003089 0.000003600 0.000014279 0.000007586 -0.000020817 0.000007740 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; Gaussian 16 GINC-DEPAZ03 LAMSABHI Optimization basicity/ CONF25 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; Optimization basicity/ CONF25 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 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF25/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 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 17 17 18 19 19 19 22 22 22 25 25 2 3 5 11 15 9 13 13 7 17 8 11 26 10 12 19 25 14 16 28 18 21 22 20 21 28 23 24 27 26 27 0.9895 0.9656 1.7429 1.7678 1.7334 1.0255 1.5394 0.9873 1.8313 0.9797 0.965 0.9846 1.7949 1.0143 1.0396 1.588 1.4974 0.9659 0.9654 0.9816 0.9767 1.6915 1.8626 0.966 0.9967 1.8001 0.9664 0.9663 1.8172 0.9829 0.9804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 2 2 16 6 6 18 10 10 10 20 20 21 18 18 18 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 5 11 5 11 11 8 11 26 11 26 26 10 12 12 5 14 14 16 28 28 18 21 21 20 21 28 21 28 28 23 24 27 24 27 27 26 27 27 106.3849 104.1679 107.7857 116.9461 117.2379 103.3309 120.4234 111.5734 81.7162 106.4841 121.4898 113.7554 107.6019 106.9985 106.3303 103.3611 110.8507 105.8149 111.1304 101.1595 105.1419 104.2242 100.5199 104.1929 114.635 103.5456 109.057 106.7146 117.8014 103.4244 115.9151 120.7419 81.268 105.4149 114.8367 117.8529 101.3238 106.8426 104.746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 1 7 9 1 9 17 17 7 22 15 1 9 1 7 9 1 9 17 17 7 22 15 2 4 5 6 10 11 12 18 21 26 27 28 2 4 5 6 10 11 12 18 21 26 27 28 15 13 13 17 19 7 25 22 19 25 25 19 15 13 13 17 19 7 25 22 19 25 25 19 4 7 10 9 1 4 1 4 1 4 6 5 4 7 10 9 1 4 1 4 1 4 6 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8503 169.51 170.4831 175.8446 172.1766 175.3474 172.2211 172.346 172.0926 171.4818 171.4123 178.2914 179.3568 183.7679 178.4593 185.7713 184.8824 179.1997 175.698 176.4263 188.8915 182.0514 176.131 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 2 3 3 3 5 5 5 2 2 3 3 11 11 3 3 5 5 11 11 8 8 11 11 26 26 6 6 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 2 2 2 16 16 16 6 6 6 18 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 25 25 25 25 25 25 13 13 13 13 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 6 8 26 6 8 26 6 8 26 4 14 4 14 4 14 16 28 16 28 16 28 18 21 18 21 18 21 12 27 12 27 12 27 5 14 5 14 20 21 28 20 21 28 26 27 26 27 10 20 21 10 20 21 10 20 28 10 20 28 23 24 27 23 24 27 12 26 12 26 12 26 11.8177 -122.7573 99.0126 132.3784 -2.1966 -140.4267 -96.6819 128.7431 -9.487 -64.7726 50.101 176.814 -68.3123 46.3329 161.2066 -63.2983 -173.7132 172.3755 61.9607 65.5831 -44.8318 -92.8646 161.3232 139.1901 33.378 27.7694 -78.0428 78.8139 -29.7605 -161.621 89.8046 -30.1324 -138.7067 41.9888 -70.9095 -70.7695 176.3322 133.0002 -111.6913 -3.2769 -114.5147 0.7938 109.2082 54.4557 163.3026 -58.9952 49.8517 -38.6086 -171.7587 69.7492 -152.7816 74.0684 -44.4237 53.9062 175.5483 -57.9899 -52.9552 68.6869 -164.8514 78.7358 -148.9383 -33.3058 -178.2478 -45.9219 69.7106 -68.8556 35.84 177.8893 -77.4151 49.9305 154.6262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00076 0.00106 0.00134 0.00161 0.00178 0.00195 0.00212 0.00254 0.00279 0.00307 0.00412 0.00433 0.00478 0.00533 0.00560 0.00660 0.00707 0.00727 0.00756 0.00791 0.00849 0.00873 0.00903 0.00934 0.01011 0.01058 0.01102 0.01166 0.01180 0.01217 0.01273 0.01298 0.01342 0.01440 0.01504 0.01593 0.01616 0.01653 0.01727 0.01871 0.01906 0.02083 0.02230 0.02304 0.02582 0.02874 0.03082 0.03366 0.04014 0.04380 0.04579 0.04726 0.05309 0.05388 0.05517 0.05718 0.05987 0.06617 0.28792 0.32669 0.33799 0.38155 0.40419 0.40641 0.42845 0.43388 0.44514 0.45252 0.45553 0.47295 0.52202 0.52407 0.52426 0.52528 0.52563 0.52666 0.52807 Angle between quadratic step and forces= 68.27 degrees. 1 2 3 0.00144763 0.00000176 0.00000000 0.00000163 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.86984 1.82471 3.29361 3.34060 3.27556 1.93793 2.90899 1.86578 3.46068 1.85145 1.82357 1.86066 3.39181 1.91681 1.96448 3.00087 2.82977 1.82533 1.82426 1.85493 1.84575 3.19638 3.51975 1.82554 1.88348 3.40168 1.82616 1.82611 3.43393 1.85747 1.85271 1.85677 1.81807 1.88122 2.04110 2.04619 1.80347 2.10179 1.94732 1.42622 1.85850 2.12040 1.98541 1.87801 1.86748 1.85581 1.80399 1.93471 1.84682 1.93959 1.76557 1.83507 1.81906 1.75440 1.81851 2.00076 1.80721 1.90340 1.86252 2.05602 1.80510 2.02310 2.10734 1.41839 1.83984 2.00428 2.05692 1.76843 1.86475 1.82816 2.97635 3.06917 2.95851 2.97549 3.06907 3.00505 3.06039 3.00583 3.00801 3.00358 2.99292 2.99171 3.11177 3.13037 3.20736 3.11470 3.24232 3.22681 3.12763 3.06651 3.07922 3.29678 3.17740 3.07407 0.20626 -2.14252 1.72810 2.31044 -0.03834 -2.45091 -1.68742 2.24699 -0.16558 -1.13050 0.87443 3.08599 -1.19228 0.80866 2.81359 -1.10476 -3.03187 3.00852 1.08142 1.14464 -0.78246 -1.62079 2.81562 2.42933 0.58256 0.48467 -1.36210 1.37556 -0.51942 -2.82082 1.56739 -0.52591 -2.42089 0.73284 -1.23760 -1.23516 3.07758 2.32129 -1.94938 -0.05719 -1.99866 0.01385 1.90604 0.95043 2.85017 -1.02966 0.87008 -0.67385 -2.99775 1.21735 -2.66654 1.29274 -0.77534 0.94084 3.06390 -1.01212 -0.92424 1.19881 -2.87720 1.37420 -2.59946 -0.58130 -3.11101 -0.80149 1.21668 -1.20176 0.62553 3.10475 -1.35115 0.87145 2.69874 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00082 -0.00041 0.00033 -0.00013 0.00031 0.00008 0.00032 -0.00003 -0.00002 -0.00003 -0.00064 0.00003 -0.00005 -0.00051 0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00012 0.00050 0.00002 0.00005 0.00041 -0.00005 -0.00003 -0.00085 -0.00001 0.00000 -0.00002 0.00063 0.00031 -0.00035 0.00171 -0.00227 -0.00175 -0.00019 -0.00070 -0.00000 0.00017 0.00242 -0.00007 -0.00019 -0.00030 0.00068 0.00037 -0.00007 -0.00246 -0.00021 0.00002 0.00009 0.00018 0.00008 0.00023 0.00035 0.00172 -0.00035 -0.00103 -0.00101 0.00170 -0.00157 -0.00088 0.00012 0.00221 -0.00156 -0.00013 0.00048 0.00015 0.00088 -0.00008 0.00058 -0.00049 -0.00063 -0.00038 -0.00040 -0.00005 0.00011 -0.00028 0.00086 -0.00058 -0.00003 -0.00009 -0.00018 0.00058 -0.00009 0.00011 -0.00026 0.00037 -0.00055 -0.00036 -0.00003 -0.00002 -0.00197 0.00043 -0.00220 -0.00055 0.00185 -0.00078 -0.00184 0.00055 -0.00208 0.00183 0.00267 0.00169 0.00254 0.00167 0.00251 -0.00262 -0.00178 -0.00260 -0.00176 -0.00060 0.00024 -0.00001 -0.00008 0.00190 0.00183 -0.00050 -0.00056 0.00135 0.00083 -0.00117 -0.00169 0.00190 0.00138 -0.00157 -0.00204 -0.00109 -0.00156 0.00148 0.00148 0.00098 0.00097 0.00097 0.00047 -0.00168 -0.00151 -0.00127 -0.00110 0.00056 -0.00067 0.00108 0.00346 0.00223 0.00398 -0.00017 0.00001 -0.00185 -0.00030 -0.00011 -0.00197 0.00213 0.00253 0.00006 0.00236 0.00277 0.00030 -0.00061 -0.00038 -0.00221 -0.00198 -0.00285 -0.00262 -0.00002 -0.00002 -0.00082 -0.00041 0.00033 -0.00013 0.00031 0.00008 0.00032 -0.00004 -0.00002 -0.00003 -0.00064 0.00003 -0.00005 -0.00051 0.00001 -0.00001 -0.00000 -0.00005 -0.00006 -0.00012 0.00050 0.00002 0.00005 0.00041 -0.00005 -0.00003 -0.00085 -0.00001 0.00000 -0.00002 0.00063 0.00031 -0.00035 0.00171 -0.00227 -0.00175 -0.00019 -0.00070 -0.00000 0.00017 0.00242 -0.00007 -0.00019 -0.00030 0.00068 0.00037 -0.00007 -0.00246 -0.00021 0.00002 0.00009 0.00018 0.00008 0.00023 0.00035 0.00172 -0.00035 -0.00103 -0.00101 0.00170 -0.00157 -0.00088 0.00012 0.00221 -0.00156 -0.00013 0.00048 0.00015 0.00088 -0.00008 0.00058 -0.00049 -0.00063 -0.00038 -0.00040 -0.00005 0.00011 -0.00028 0.00086 -0.00058 -0.00003 -0.00009 -0.00018 0.00058 -0.00009 0.00011 -0.00026 0.00037 -0.00055 -0.00036 -0.00002 -0.00002 -0.00196 0.00043 -0.00220 -0.00055 0.00185 -0.00078 -0.00184 0.00055 -0.00208 0.00183 0.00267 0.00169 0.00254 0.00167 0.00251 -0.00262 -0.00178 -0.00260 -0.00176 -0.00060 0.00024 -0.00001 -0.00008 0.00190 0.00183 -0.00050 -0.00056 0.00135 0.00083 -0.00117 -0.00169 0.00190 0.00138 -0.00157 -0.00204 -0.00109 -0.00156 0.00148 0.00148 0.00098 0.00097 0.00097 0.00047 -0.00168 -0.00151 -0.00127 -0.00110 0.00056 -0.00067 0.00108 0.00346 0.00223 0.00398 -0.00017 0.00001 -0.00185 -0.00030 -0.00011 -0.00197 0.00213 0.00253 0.00007 0.00237 0.00276 0.00030 -0.00061 -0.00038 -0.00221 -0.00198 -0.00285 -0.00262 1.86982 1.82468 3.29279 3.34018 3.27589 1.93780 2.90930 1.86586 3.46099 1.85141 1.82355 1.86063 3.39117 1.91684 1.96443 3.00036 2.82978 1.82532 1.82425 1.85488 1.84570 3.19626 3.52025 1.82556 1.88352 3.40209 1.82610 1.82608 3.43309 1.85746 1.85271 1.85674 1.81870 1.88152 2.04074 2.04790 1.80119 2.10004 1.94714 1.42551 1.85849 2.12056 1.98783 1.87793 1.86729 1.85551 1.80467 1.93508 1.84675 1.93713 1.76535 1.83509 1.81914 1.75458 1.81858 2.00098 1.80756 1.90513 1.86217 2.05499 1.80408 2.02480 2.10577 1.41752 1.83996 2.00649 2.05536 1.76830 1.86524 1.82832 2.97723 3.06909 2.95908 2.97500 3.06844 3.00467 3.05999 3.00578 3.00811 3.00331 2.99378 2.99113 3.11174 3.13028 3.20718 3.11528 3.24223 3.22692 3.12737 3.06687 3.07867 3.29641 3.17737 3.07405 0.20429 -2.14209 1.72589 2.30989 -0.03649 -2.45169 -1.68926 2.24754 -0.16766 -1.12867 0.87710 3.08768 -1.18974 0.81033 2.81610 -1.10738 -3.03365 3.00592 1.07966 1.14404 -0.78222 -1.62081 2.81554 2.43122 0.58439 0.48417 -1.36267 1.37691 -0.51859 -2.82199 1.56569 -0.52401 -2.41951 0.73128 -1.23964 -1.23625 3.07602 2.32277 -1.94790 -0.05621 -1.99769 0.01482 1.90651 0.94875 2.84866 -1.03093 0.86897 -0.67328 -2.99842 1.21843 -2.66308 1.29497 -0.77136 0.94067 3.06391 -1.01396 -0.92454 1.19870 -2.87917 1.37633 -2.59694 -0.58123 -3.10865 -0.79872 1.21698 -1.20237 0.62514 3.10254 -1.35313 0.86861 2.69612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.005824 0.001448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.512741e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.5902013779 28 28 28 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) -0.0268019261 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.989477 0.000000 0.965594 1.565398 0.000000 3.268409 3.419523 4.124290 0.000000 1.742903 2.204767 2.344213 2.011698 0.000000 3.725925 3.659668 4.472053 4.142744 4.459224 0.000000 2.744403 3.162536 3.339570 3.802103 3.530201 1.831312 0.000000 3.236581 3.750147 3.601553 4.675567 4.191382 2.464686 0.964990 0.000000 3.895950 3.931162 4.821631 1.025510 2.933040 3.791963 3.847600 4.769953 0.000000 3.748024 3.545995 4.703269 1.646104 3.147324 3.327155 3.759218 4.722476 1.014331 0.000000 1.767767 2.274348 2.370625 3.454757 2.753822 2.376802 0.984619 1.562014 3.726897 3.616647 0.000000 3.984654 4.175542 4.899174 1.660023 3.243544 3.295419 3.255114 4.122508 1.039557 1.643933 3.366168 0.000000 2.718371 3.095421 3.319141 1.539372 0.987329 4.951122 4.127407 4.839498 2.563229 3.023173 3.494638 3.002849 0.000000 3.178374 3.363977 3.673840 2.088339 1.558089 5.651861 4.959919 5.685015 3.063504 3.407189 4.257150 3.717459 0.965922 0.000000 2.713971 1.733353 3.206541 4.033857 3.456543 4.029972 4.286453 4.971808 4.287250 3.562725 3.615692 4.752230 4.100148 4.108174 0.000000 3.223874 2.267785 3.589042 4.869801 4.267436 4.059659 4.487478 5.066655 5.036250 4.246926 3.901666 5.394337 4.979980 5.043684 0.965356 0.000000 4.438165 4.201658 5.224187 4.486868 5.070270 0.979743 2.802030 3.430587 3.960206 3.339571 3.282645 3.563778 5.482169 6.103030 4.186576 4.152702 0.000000 5.061978 4.929995 5.889892 4.583157 5.460781 1.544078 3.146404 3.755331 3.906064 3.431591 3.780790 3.359341 5.735443 6.407530 4.994181 5.052503 0.976731 0.000000 3.943076 3.397857 4.843212 3.062664 3.958782 2.971547 3.970021 4.889334 2.597566 1.587992 3.830354 2.999463 4.140484 4.403008 2.773118 3.206033 2.681353 3.076193 0.000000 4.874398 4.268915 5.756801 3.741050 4.813600 3.677010 4.866370 5.774095 3.153733 2.175738 4.782683 3.621835 4.899710 5.061913 3.374510 3.722419 3.170477 3.447633 0.966033 0.000000 4.008304 3.554661 4.896598 3.491843 4.294074 2.103814 3.417529 4.283198 2.955632 2.063137 3.483791 3.014321 4.581213 5.005304 3.142846 3.364297 1.691451 2.150618 0.996693 1.574945 0.000000 6.322317 6.358081 7.181617 5.066055 6.338475 3.143059 4.198575 4.724332 4.232291 4.110508 4.952747 3.483442 6.372899 7.104232 6.573430 6.771960 2.831631 1.862569 4.297075 4.518406 3.594281 0.000000 6.932110 7.029140 7.738412 5.885827 7.047010 3.621812 4.566234 4.919534 5.102602 5.026472 5.423006 4.275901 7.119850 7.900180 7.330978 7.465249 3.382600 2.444644 5.186564 5.426051 4.416159 0.966361 0.000000 6.967476 6.936451 7.866109 5.355657 6.837958 3.904105 5.044648 5.634401 4.422327 4.292307 5.728074 3.805963 6.770870 7.430464 6.991158 7.223477 3.444197 2.498609 4.482748 4.514508 3.905356 0.966335 1.537560 0.000000 4.441803 4.807364 5.265166 2.974296 4.057312 3.006250 2.764483 3.416649 2.534926 2.964759 3.262069 1.497450 3.991891 4.856117 5.611669 6.097553 3.428539 3.021461 3.964247 4.613783 3.609370 2.790133 3.331744 3.369341 0.000000 3.749644 4.166650 4.521052 3.097921 3.702405 2.372362 1.794868 2.441761 2.864498 3.110492 2.369567 1.945899 3.872758 4.775487 5.115050 5.523399 3.025604 2.843431 3.869053 4.644433 3.411129 3.119834 3.582453 3.865320 0.982929 0.000000 5.078716 5.317139 5.929020 3.638682 4.848875 2.843834 3.135038 3.755382 2.981307 3.198043 3.781672 2.013533 4.814579 5.628587 5.904362 6.294134 3.036324 2.396579 3.940273 4.454132 3.437130 1.817160 2.389793 2.424186 0.980411 1.554971 0.000000 3.011179 2.150957 3.716191 3.553909 3.486413 3.502240 4.050988 4.849010 3.603008 2.762013 3.543542 4.077900 3.981671 4.072639 0.981586 1.546112 3.514424 4.244978 1.800093 2.407421 2.250954 5.761098 6.563291 6.109978 4.995549 4.609219 5.193295 0.000000 H19O9(1+) 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3892,-.1316,1.3015;2.5057,.6866,.7575;3.1,-.1276,1.9551;.9125,-1.6112,-1.2109;2.3973,-1.4252,.1336;-1.1057,1.1485,1.1285;-.2364,-.1375,2.1003;-.3275,-.1694,3.0604;.0132,-1.2714,-1.568;.0752,-.2618,-1.644;.7298,-.143,1.911;-.6979,-1.4663,-.8352;2.2265,-2.0951,-.5714;2.9612,-2.0158,-1.1934;2.5332,1.9894,-.3856;2.4246,2.8414,.0551;-1.5544,1.7323,.4822;-2.3653,1.2444,.2406;.1175,1.3241,-1.5739;-.183,1.7707,-2.376;-.5417,1.5439,-.8593;-3.7525,.0764,-.1843;-4.4872,.0474,.4429;-4.1623,.0936,-1.0593;-1.6479,-1.6901,.3004;-1.1887,-1.2204,1.0316;-2.4436,-1.1477,.1163;1.6898,1.8393,-.8649; 0.9343996 0.5613989 0.5096324 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772973387525 -688.772973388 1 6.863617590692e+02 -2.861019908586e+03 8.623102603355e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 9.88D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.23D+00 1.12D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.14D-02 1.11D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-05 4.99D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.46D-08 1.67D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.30D-11 6.94D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.62D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.450 -0.562 93.869 0.468 -0.943 95.707 93.358 -0.474 86.398 1.037 -0.734 90.840 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8788.200S Tue Aug 1 12:54:07 2023 -19.17457 -19.14788 -19.14127 -19.13771 -19.13593 -19.13339 -19.13032 -19.12900 -19.12054 -1.07976 -1.03749 -1.03379 -1.03137 -1.02531 -1.01843 -1.01273 -1.00751 -1.00301 -0.57495 -0.56862 -0.55332 -0.54900 -0.54721 -0.54409 -0.54222 -0.53916 -0.53345 -0.52825 -0.45560 -0.44368 -0.43244 -0.41361 -0.41002 -0.40370 -0.39720 -0.39291 -0.37719 -0.34422 -0.34228 -0.33861 -0.33608 -0.33371 -0.33166 -0.32764 -0.32264 0.00073 0.02674 0.04414 0.05004 0.06210 0.08050 0.08390 0.10016 0.10562 0.10943 0.12159 0.12860 0.13554 0.13953 0.14203 0.14480 0.14897 0.15589 0.17016 0.17351 0.17745 0.18439 0.18665 0.19720 0.20864 0.21710 0.22010 0.22233 0.22747 0.23030 0.23439 0.24025 0.25079 0.26316 0.26476 0.27342 0.27516 0.27812 0.28161 0.28846 0.28956 0.30003 0.30164 0.30657 0.31399 0.32984 0.34261 0.36385 0.39906 0.40943 0.42546 0.42921 0.46259 0.46822 0.49410 0.50009 0.50840 0.51936 0.51974 0.52667 0.54887 0.55020 0.55472 0.56287 0.58745 0.59075 0.60048 0.61504 0.63270 0.63533 0.65376 0.66991 0.68568 0.69315 0.91696 0.92536 0.94418 0.95040 0.95434 0.97078 0.98059 1.00090 1.00427 1.01518 1.03244 1.03924 1.04718 1.05159 1.05556 1.06527 1.06703 1.07868 1.08230 1.09248 1.09829 1.10788 1.11553 1.11680 1.12821 1.14261 1.15248 1.18078 1.21094 1.22559 1.23671 1.26034 1.27122 1.27691 1.28663 1.29960 1.31044 1.33138 1.34290 1.35568 1.36126 1.37326 1.39393 1.40591 1.41450 1.44337 1.45192 1.46150 1.46683 1.51291 1.52680 1.54116 1.56749 1.57639 1.58269 1.59373 1.59890 1.60325 1.61639 1.63581 1.65781 1.67295 1.69933 1.70260 1.71172 1.72622 1.73405 1.76858 1.77457 1.80814 1.83320 1.86464 1.88360 1.97314 2.00508 2.01742 2.03407 2.04513 2.05843 2.10037 2.15936 2.19269 2.21920 2.27460 2.28166 2.29494 2.33799 2.35209 2.36463 2.37538 2.40662 2.45027 2.45559 2.53857 2.55787 2.58330 2.58991 2.59847 2.62282 2.65052 2.69317 2.69888 2.71511 2.73398 2.75100 2.76620 2.77548 2.79845 2.80655 2.84997 2.87745 2.91327 3.06397 3.07783 3.08897 3.09560 3.10346 3.11073 3.12121 3.12594 3.13862 3.14608 3.15098 3.16306 3.17017 3.17614 3.18380 3.19811 3.27413 3.28120 3.29475 3.30013 3.30845 3.31345 3.31723 3.32904 3.33269 3.35473 3.49807 3.66792 3.68410 3.68530 3.70146 3.70534 3.72536 3.73384 3.76507 3.85297 3.88239 3.89256 3.90225 3.91143 3.91779 3.91963 3.93197 3.94934 3.95365 4.95985 4.98182 4.99538 5.00517 5.00571 5.02917 5.03970 5.05138 5.16783 5.37208 5.39239 5.39425 5.41846 5.44562 5.45386 5.47098 5.49398 5.59995 5.64168 5.65249 5.66180 5.66664 5.66821 5.67677 5.72331 5.75277 5.77596 49.85408 49.86209 49.88026 49.90443 49.90868 49.92532 49.93069 49.93905 49.97906 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.734420 0.426442 0.345909 0.514146 0.423923 0.374613 -0.745680 0.356492 -0.639957 0.449880 0.393468 0.493933 -0.738093 0.331534 -0.722910 0.319563 -0.739623 0.393979 -0.748513 0.345899 0.439187 -0.670128 0.336078 0.332626 -0.747506 0.385949 0.417100 0.406111 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.037931 0.004280 0.818001 0.017363 0.002763 0.028969 0.036573 -0.001424 0.055543 1.00000 -8.83672325e-01 1.07131810e+00 1.36100821e-01 1.00450436e+02 -5.61999573e-01 9.38687044e+01 4.67608910e-01 -9.43473462e-01 9.57067423e+01 -12.5476 -0.0012 -0.0009 0.0002 8.5082 18.0877 38.2249 41.0788 56.3307 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6756 40.2075 56.1913 61.0098 71.6990 80.0202 81.5040 105.7738 115.7961 164.8204 180.5836 186.5023 201.4361 207.3658 225.1645 236.7017 241.9433 248.6393 262.9785 265.2639 272.8105 277.1392 287.6746 291.0766 302.7535 309.4566 325.1757 342.9246 371.9670 392.3174 462.3457 486.4636 502.4896 520.7537 542.2955 588.7067 661.5231 669.0084 718.5837 728.1604 736.8363 750.6865 784.5395 833.2388 874.6345 919.3156 983.8640 1065.1198 1384.5068 1586.8054 1599.2533 1611.9603 1612.3229 1624.2359 1632.4290 1642.0371 1665.5274 1719.7721 1761.4324 2356.2576 2631.6165 2873.9538 3162.1849 3280.3127 3351.2390 3409.3994 3452.8491 3479.8555 3505.9218 3521.4683 3584.0806 3774.8771 3818.6491 3819.4978 3825.7782 3828.7409 3834.9090 3855.3599 5.2497 6.0031 4.9559 4.5598 5.4430 6.1471 5.7632 6.4372 5.9813 3.0067 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7729734 1.053E-9 1.49E-5 0.2330118 0.255116 -688.5178574 -688.5169132 -688.5892796 -1.2146352,17.8636738,-16.6490385,-8.1970444,5.4008577,7.1988472 C01 [X(H19O9)] -0.9288727 0.4442642 0.9417789 -1.1585639 -0.0141439 -0.0078071 -0.0046559 -0.8314404 -0.0090947 -0.0143322 -0.0428531 -1.1577332 0.4486187 0.0369138 0.168199 0.0501133 0.3572393 0.1851588 0.1722227 0.1544097 1.0813991 0.4136554 0.0127516 -0.0107765 -0.0020456 0.3209272 0.0100864 -0.0101988 0.0691765 0.3772022 0.5580438 -0.3772062 -0.2045424 -0.3865649 1.2786881 0.4348285 -0.2153627 0.4406345 0.5605287 0.7397589 0.3275457 -0.224619 0.3111273 0.5992938 -0.1434208 -0.2120427 -0.1283382 0.5188357 0.4061864 0.0089135 -0.0266241 0.0120221 0.6084492 0.3044509 -0.0243914 0.2550142 0.6496364 -0.9787477 0.1178789 0.0221969 0.1511131 -1.0607102 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0.000026341 -0.000010871 -0.000000010 0.000005782 0.000003087 0.000003599 0.000014279 0.000007590 -0.000020828 0.000007744 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF25 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 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 623.5902013779 28 28 28 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) -0.0268019261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989477 0.000000 0.965594 1.565398 0.000000 3.268409 3.419523 4.124290 0.000000 1.742903 2.204767 2.344213 2.011698 0.000000 3.725925 3.659668 4.472053 4.142744 4.459224 0.000000 2.744403 3.162536 3.339570 3.802103 3.530201 1.831312 0.000000 3.236581 3.750147 3.601553 4.675567 4.191382 2.464686 0.964990 0.000000 3.895950 3.931162 4.821631 1.025510 2.933040 3.791963 3.847600 4.769953 0.000000 3.748024 3.545995 4.703269 1.646104 3.147324 3.327155 3.759218 4.722476 1.014331 0.000000 1.767767 2.274348 2.370625 3.454757 2.753822 2.376802 0.984619 1.562014 3.726897 3.616647 0.000000 3.984654 4.175542 4.899174 1.660023 3.243544 3.295419 3.255114 4.122508 1.039557 1.643933 3.366168 0.000000 2.718371 3.095421 3.319141 1.539372 0.987329 4.951122 4.127407 4.839498 2.563229 3.023173 3.494638 3.002849 0.000000 3.178374 3.363977 3.673840 2.088339 1.558089 5.651861 4.959919 5.685015 3.063504 3.407189 4.257150 3.717459 0.965922 0.000000 2.713971 1.733353 3.206541 4.033857 3.456543 4.029972 4.286453 4.971808 4.287250 3.562725 3.615692 4.752230 4.100148 4.108174 0.000000 3.223874 2.267785 3.589042 4.869801 4.267436 4.059659 4.487478 5.066655 5.036250 4.246926 3.901666 5.394337 4.979980 5.043684 0.965356 0.000000 4.438165 4.201658 5.224187 4.486868 5.070270 0.979743 2.802030 3.430587 3.960206 3.339571 3.282645 3.563778 5.482169 6.103030 4.186576 4.152702 0.000000 5.061978 4.929995 5.889892 4.583157 5.460781 1.544078 3.146404 3.755331 3.906064 3.431591 3.780790 3.359341 5.735443 6.407530 4.994181 5.052503 0.976731 0.000000 3.943076 3.397857 4.843212 3.062664 3.958782 2.971547 3.970021 4.889334 2.597566 1.587992 3.830354 2.999463 4.140484 4.403008 2.773118 3.206033 2.681353 3.076193 0.000000 4.874398 4.268915 5.756801 3.741050 4.813600 3.677010 4.866370 5.774095 3.153733 2.175738 4.782683 3.621835 4.899710 5.061913 3.374510 3.722419 3.170477 3.447633 0.966033 0.000000 4.008304 3.554661 4.896598 3.491843 4.294074 2.103814 3.417529 4.283198 2.955632 2.063137 3.483791 3.014321 4.581213 5.005304 3.142846 3.364297 1.691451 2.150618 0.996693 1.574945 0.000000 6.322317 6.358081 7.181617 5.066055 6.338475 3.143059 4.198575 4.724332 4.232291 4.110508 4.952747 3.483442 6.372899 7.104232 6.573430 6.771960 2.831631 1.862569 4.297075 4.518406 3.594281 0.000000 6.932110 7.029140 7.738412 5.885827 7.047010 3.621812 4.566234 4.919534 5.102602 5.026472 5.423006 4.275901 7.119850 7.900180 7.330978 7.465249 3.382600 2.444644 5.186564 5.426051 4.416159 0.966361 0.000000 6.967476 6.936451 7.866109 5.355657 6.837958 3.904105 5.044648 5.634401 4.422327 4.292307 5.728074 3.805963 6.770870 7.430464 6.991158 7.223477 3.444197 2.498609 4.482748 4.514508 3.905356 0.966335 1.537560 0.000000 4.441803 4.807364 5.265166 2.974296 4.057312 3.006250 2.764483 3.416649 2.534926 2.964759 3.262069 1.497450 3.991891 4.856117 5.611669 6.097553 3.428539 3.021461 3.964247 4.613783 3.609370 2.790133 3.331744 3.369341 0.000000 3.749644 4.166650 4.521052 3.097921 3.702405 2.372362 1.794868 2.441761 2.864498 3.110492 2.369567 1.945899 3.872758 4.775487 5.115050 5.523399 3.025604 2.843431 3.869053 4.644433 3.411129 3.119834 3.582453 3.865320 0.982929 0.000000 5.078716 5.317139 5.929020 3.638682 4.848875 2.843834 3.135038 3.755382 2.981307 3.198043 3.781672 2.013533 4.814579 5.628587 5.904362 6.294134 3.036324 2.396579 3.940273 4.454132 3.437130 1.817160 2.389793 2.424186 0.980411 1.554971 0.000000 3.011179 2.150957 3.716191 3.553909 3.486413 3.502240 4.050988 4.849010 3.603008 2.762013 3.543542 4.077900 3.981671 4.072639 0.981586 1.546112 3.514424 4.244978 1.800093 2.407421 2.250954 5.761098 6.563291 6.109978 4.995549 4.609219 5.193295 0.000000 H19O9(1+) 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3892,-.1316,1.3015;2.5057,.6866,.7575;3.1,-.1276,1.9551;.9125,-1.6112,-1.2109;2.3973,-1.4252,.1336;-1.1057,1.1485,1.1285;-.2364,-.1375,2.1003;-.3275,-.1694,3.0604;.0132,-1.2714,-1.568;.0752,-.2618,-1.644;.7298,-.143,1.911;-.6979,-1.4663,-.8352;2.2265,-2.0951,-.5714;2.9612,-2.0158,-1.1934;2.5332,1.9894,-.3856;2.4246,2.8414,.0551;-1.5544,1.7323,.4822;-2.3653,1.2444,.2406;.1175,1.3241,-1.5739;-.183,1.7707,-2.376;-.5417,1.5439,-.8593;-3.7525,.0764,-.1843;-4.4872,.0474,.4429;-4.1623,.0936,-1.0593;-1.6479,-1.6901,.3004;-1.1887,-1.2204,1.0316;-2.4436,-1.1477,.1163;1.6898,1.8393,-.8649; 0.9343996 0.5613989 0.5096324 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772973387540 -688.772973388 1 6.863617671390e+02 -2.861019910725e+03 8.623102544049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT152.300S Tue Aug 1 12:54:27 2023 -19.17457 -19.14788 -19.14127 -19.13771 -19.13593 -19.13338 -19.13032 -19.12900 -19.12054 -1.07976 -1.03749 -1.03379 -1.03137 -1.02531 -1.01843 -1.01273 -1.00751 -1.00301 -0.57495 -0.56862 -0.55332 -0.54900 -0.54721 -0.54409 -0.54222 -0.53916 -0.53345 -0.52825 -0.45560 -0.44368 -0.43244 -0.41361 -0.41002 -0.40370 -0.39720 -0.39291 -0.37719 -0.34422 -0.34228 -0.33861 -0.33608 -0.33371 -0.33166 -0.32764 -0.32264 0.00073 0.02674 0.04414 0.05004 0.06210 0.08050 0.08390 0.10016 0.10562 0.10943 0.12159 0.12860 0.13554 0.13953 0.14203 0.14480 0.14897 0.15589 0.17016 0.17351 0.17745 0.18439 0.18665 0.19720 0.20864 0.21710 0.22010 0.22233 0.22747 0.23030 0.23439 0.24025 0.25079 0.26316 0.26476 0.27342 0.27516 0.27812 0.28161 0.28846 0.28956 0.30003 0.30164 0.30657 0.31399 0.32984 0.34261 0.36385 0.39906 0.40943 0.42546 0.42921 0.46259 0.46822 0.49410 0.50009 0.50840 0.51936 0.51974 0.52667 0.54887 0.55020 0.55472 0.56287 0.58745 0.59075 0.60048 0.61504 0.63270 0.63533 0.65376 0.66991 0.68568 0.69315 0.91696 0.92536 0.94418 0.95040 0.95434 0.97078 0.98059 1.00090 1.00427 1.01518 1.03244 1.03924 1.04718 1.05159 1.05556 1.06527 1.06703 1.07868 1.08230 1.09248 1.09829 1.10788 1.11553 1.11680 1.12821 1.14261 1.15248 1.18078 1.21094 1.22559 1.23671 1.26034 1.27122 1.27691 1.28663 1.29960 1.31044 1.33138 1.34290 1.35568 1.36126 1.37326 1.39393 1.40591 1.41450 1.44337 1.45192 1.46150 1.46683 1.51291 1.52680 1.54116 1.56749 1.57639 1.58269 1.59373 1.59890 1.60325 1.61639 1.63581 1.65781 1.67295 1.69933 1.70260 1.71172 1.72622 1.73405 1.76858 1.77457 1.80814 1.83320 1.86464 1.88360 1.97314 2.00508 2.01742 2.03407 2.04513 2.05843 2.10037 2.15936 2.19269 2.21920 2.27460 2.28166 2.29494 2.33799 2.35209 2.36463 2.37538 2.40662 2.45027 2.45559 2.53857 2.55787 2.58330 2.58991 2.59847 2.62282 2.65052 2.69317 2.69888 2.71511 2.73398 2.75100 2.76620 2.77548 2.79845 2.80655 2.84997 2.87745 2.91327 3.06397 3.07783 3.08897 3.09560 3.10346 3.11073 3.12121 3.12594 3.13862 3.14608 3.15098 3.16306 3.17017 3.17614 3.18380 3.19811 3.27413 3.28120 3.29475 3.30013 3.30845 3.31345 3.31723 3.32904 3.33269 3.35473 3.49807 3.66792 3.68410 3.68529 3.70146 3.70533 3.72536 3.73384 3.76507 3.85297 3.88239 3.89256 3.90225 3.91143 3.91779 3.91963 3.93197 3.94934 3.95365 4.95985 4.98182 4.99538 5.00517 5.00571 5.02917 5.03970 5.05138 5.16783 5.37208 5.39239 5.39425 5.41846 5.44562 5.45386 5.47098 5.49398 5.59995 5.64168 5.65249 5.66180 5.66664 5.66821 5.67677 5.72331 5.75277 5.77596 49.85408 49.86209 49.88026 49.90443 49.90868 49.92532 49.93069 49.93905 49.97906 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.734420 0.426442 0.345909 0.514146 0.423923 0.374613 -0.745680 0.356492 -0.639957 0.449880 0.393468 0.493933 -0.738093 0.331534 -0.722911 0.319563 -0.739623 0.393979 -0.748513 0.345898 0.439187 -0.670128 0.336078 0.332626 -0.747506 0.385949 0.417100 0.406111 1.00000 -2.2461 2.7230 0.3459 3.5467 -12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312 25.6126 -27.5685 1.9559 -1.4055 9.4281 -2.8312 -121.7280 44.3195 27.0623 28.0926 -12.9252 7.9852 4.3184 8.4598 -14.4000 20.4337 -612.4792 -785.7654 -348.3187 -83.4639 109.6673 71.0474 -9.1797 33.7877 -50.7667 -404.1440 -228.6358 -198.3316 45.9951 20.9777 -26.1318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF25water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7729734 RMSD=1.502e-09 Dipole=-0.9288728,0.444264,0.9417793 Quadrupole=-1.2146354,17.8636754,-16.6490401,-8.1970464,5.4008591,7.1988468 PG=C01 [X(H19O9)] 0 0.4333097979 -2.6483060661 -0.5255094876 0 0.6766743724 -2.5948517718 0.4320821983 0 0.3494129483 -3.5875574822 -0.7332104537 0 1.9122271792 0.2135966514 -1.0776086747 0 1.7009796575 -1.7700249109 -1.3375098827 0 -1.8409962899 0.0506316977 0.6685535189 0 -1.6996044183 -0.9533485829 -0.8564826889 0 -2.4726312834 -1.4031917264 -1.2188027053 0 1.5613530482 1.0785841699 -0.6529279332 0 1.3617761415 0.8825923017 0.3220718772 0 -0.9919224843 -1.6334124997 -0.7779094173 0 0.6475496454 1.2886220803 -1.1018443315 0 2.3316576131 -1.1176918934 -1.7267734368 0 3.2086512622 -1.3865264626 -1.4240922123 0 1.1823868214 -2.2284309873 2.0490248265 0 0.5369434222 -2.5416678413 2.6949333513 0 -1.7808689513 0.6636154398 1.4304799678 0 -1.9274557685 1.546850143 1.0400793093 0 0.8724617073 0.5148628574 1.7873583952 0 1.1770710164 1.1188195404 2.4770467438 0 -0.1177423743 0.6156006542 1.734967293 0 -2.0727133115 3.1261777693 0.0634578935 0 -2.968146636 3.38279986 -0.193831334 0 -1.6515480014 3.938926394 0.3730754315 0 -0.7028917783 1.4758910463 -1.7211944266 0 -1.1274997821 0.6117797795 -1.523280486 0 -1.1836372378 2.1236171906 -1.1639320862 0 1.0992567692 -1.2504038428 2.0570443068 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF25 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 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 321 A 312 A 312 476 321 45 45 623.5902013779 28 28 28 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) -0.0268019261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989477 0.000000 0.965594 1.565398 0.000000 3.268409 3.419523 4.124290 0.000000 1.742903 2.204767 2.344213 2.011698 0.000000 3.725925 3.659668 4.472053 4.142744 4.459224 0.000000 2.744403 3.162536 3.339570 3.802103 3.530201 1.831312 0.000000 3.236581 3.750147 3.601553 4.675567 4.191382 2.464686 0.964990 0.000000 3.895950 3.931162 4.821631 1.025510 2.933040 3.791963 3.847600 4.769953 0.000000 3.748024 3.545995 4.703269 1.646104 3.147324 3.327155 3.759218 4.722476 1.014331 0.000000 1.767767 2.274348 2.370625 3.454757 2.753822 2.376802 0.984619 1.562014 3.726897 3.616647 0.000000 3.984654 4.175542 4.899174 1.660023 3.243544 3.295419 3.255114 4.122508 1.039557 1.643933 3.366168 0.000000 2.718371 3.095421 3.319141 1.539372 0.987329 4.951122 4.127407 4.839498 2.563229 3.023173 3.494638 3.002849 0.000000 3.178374 3.363977 3.673840 2.088339 1.558089 5.651861 4.959919 5.685015 3.063504 3.407189 4.257150 3.717459 0.965922 0.000000 2.713971 1.733353 3.206541 4.033857 3.456543 4.029972 4.286453 4.971808 4.287250 3.562725 3.615692 4.752230 4.100148 4.108174 0.000000 3.223874 2.267785 3.589042 4.869801 4.267436 4.059659 4.487478 5.066655 5.036250 4.246926 3.901666 5.394337 4.979980 5.043684 0.965356 0.000000 4.438165 4.201658 5.224187 4.486868 5.070270 0.979743 2.802030 3.430587 3.960206 3.339571 3.282645 3.563778 5.482169 6.103030 4.186576 4.152702 0.000000 5.061978 4.929995 5.889892 4.583157 5.460781 1.544078 3.146404 3.755331 3.906064 3.431591 3.780790 3.359341 5.735443 6.407530 4.994181 5.052503 0.976731 0.000000 3.943076 3.397857 4.843212 3.062664 3.958782 2.971547 3.970021 4.889334 2.597566 1.587992 3.830354 2.999463 4.140484 4.403008 2.773118 3.206033 2.681353 3.076193 0.000000 4.874398 4.268915 5.756801 3.741050 4.813600 3.677010 4.866370 5.774095 3.153733 2.175738 4.782683 3.621835 4.899710 5.061913 3.374510 3.722419 3.170477 3.447633 0.966033 0.000000 4.008304 3.554661 4.896598 3.491843 4.294074 2.103814 3.417529 4.283198 2.955632 2.063137 3.483791 3.014321 4.581213 5.005304 3.142846 3.364297 1.691451 2.150618 0.996693 1.574945 0.000000 6.322317 6.358081 7.181617 5.066055 6.338475 3.143059 4.198575 4.724332 4.232291 4.110508 4.952747 3.483442 6.372899 7.104232 6.573430 6.771960 2.831631 1.862569 4.297075 4.518406 3.594281 0.000000 6.932110 7.029140 7.738412 5.885827 7.047010 3.621812 4.566234 4.919534 5.102602 5.026472 5.423006 4.275901 7.119850 7.900180 7.330978 7.465249 3.382600 2.444644 5.186564 5.426051 4.416159 0.966361 0.000000 6.967476 6.936451 7.866109 5.355657 6.837958 3.904105 5.044648 5.634401 4.422327 4.292307 5.728074 3.805963 6.770870 7.430464 6.991158 7.223477 3.444197 2.498609 4.482748 4.514508 3.905356 0.966335 1.537560 0.000000 4.441803 4.807364 5.265166 2.974296 4.057312 3.006250 2.764483 3.416649 2.534926 2.964759 3.262069 1.497450 3.991891 4.856117 5.611669 6.097553 3.428539 3.021461 3.964247 4.613783 3.609370 2.790133 3.331744 3.369341 0.000000 3.749644 4.166650 4.521052 3.097921 3.702405 2.372362 1.794868 2.441761 2.864498 3.110492 2.369567 1.945899 3.872758 4.775487 5.115050 5.523399 3.025604 2.843431 3.869053 4.644433 3.411129 3.119834 3.582453 3.865320 0.982929 0.000000 5.078716 5.317139 5.929020 3.638682 4.848875 2.843834 3.135038 3.755382 2.981307 3.198043 3.781672 2.013533 4.814579 5.628587 5.904362 6.294134 3.036324 2.396579 3.940273 4.454132 3.437130 1.817160 2.389793 2.424186 0.980411 1.554971 0.000000 3.011179 2.150957 3.716191 3.553909 3.486413 3.502240 4.050988 4.849010 3.603008 2.762013 3.543542 4.077900 3.981671 4.072639 0.981586 1.546112 3.514424 4.244978 1.800093 2.407421 2.250954 5.761098 6.563291 6.109978 4.995549 4.609219 5.193295 0.000000 H19O9(1+) 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3892,-.1316,1.3015;2.5057,.6866,.7575;3.1,-.1276,1.9551;.9125,-1.6112,-1.2109;2.3973,-1.4252,.1336;-1.1057,1.1485,1.1285;-.2364,-.1375,2.1003;-.3275,-.1694,3.0604;.0132,-1.2714,-1.568;.0752,-.2618,-1.644;.7298,-.143,1.911;-.6979,-1.4663,-.8352;2.2265,-2.0951,-.5714;2.9612,-2.0158,-1.1934;2.5332,1.9894,-.3856;2.4246,2.8414,.0551;-1.5544,1.7323,.4822;-2.3653,1.2444,.2406;.1175,1.3241,-1.5739;-.183,1.7707,-2.376;-.5417,1.5439,-.8593;-3.7525,.0764,-.1843;-4.4872,.0474,.4429;-4.1623,.0936,-1.0593;-1.6479,-1.6901,.3004;-1.1887,-1.2204,1.0316;-2.4436,-1.1477,.1163;1.6898,1.8393,-.8649; 0.9343996 0.5613989 0.5096324 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= 312 RedAO= T EigKep= 1.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.772973387540 -688.772973388 1 6.863617671390e+02 -2.861019910725e+03 8.623102544049e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT2035S Tue Aug 1 12:59:16 2023 -19.17457 -19.14788 -19.14127 -19.13771 -19.13593 -19.13338 -19.13032 -19.12900 -19.12054 -1.07976 -1.03749 -1.03379 -1.03137 -1.02531 -1.01843 -1.01273 -1.00751 -1.00301 -0.57495 -0.56862 -0.55332 -0.54900 -0.54721 -0.54409 -0.54222 -0.53916 -0.53345 -0.52825 -0.45560 -0.44368 -0.43244 -0.41361 -0.41002 -0.40370 -0.39720 -0.39291 -0.37719 -0.34422 -0.34228 -0.33861 -0.33608 -0.33371 -0.33166 -0.32764 -0.32264 0.00073 0.02674 0.04414 0.05004 0.06210 0.08050 0.08390 0.10016 0.10562 0.10943 0.12159 0.12860 0.13554 0.13953 0.14203 0.14480 0.14897 0.15589 0.17016 0.17351 0.17745 0.18439 0.18665 0.19720 0.20864 0.21710 0.22010 0.22233 0.22747 0.23030 0.23439 0.24025 0.25079 0.26316 0.26476 0.27342 0.27516 0.27812 0.28161 0.28846 0.28956 0.30003 0.30164 0.30657 0.31399 0.32984 0.34261 0.36385 0.39906 0.40943 0.42546 0.42921 0.46259 0.46822 0.49410 0.50009 0.50840 0.51936 0.51974 0.52667 0.54887 0.55020 0.55472 0.56287 0.58745 0.59075 0.60048 0.61504 0.63270 0.63533 0.65376 0.66991 0.68568 0.69315 0.91696 0.92536 0.94418 0.95040 0.95434 0.97078 0.98059 1.00090 1.00427 1.01518 1.03244 1.03924 1.04718 1.05159 1.05556 1.06527 1.06703 1.07868 1.08230 1.09248 1.09829 1.10788 1.11553 1.11680 1.12821 1.14261 1.15248 1.18078 1.21094 1.22559 1.23671 1.26034 1.27122 1.27691 1.28663 1.29960 1.31044 1.33138 1.34290 1.35568 1.36126 1.37326 1.39393 1.40591 1.41450 1.44337 1.45192 1.46150 1.46683 1.51291 1.52680 1.54116 1.56749 1.57639 1.58269 1.59373 1.59890 1.60325 1.61639 1.63581 1.65781 1.67295 1.69933 1.70260 1.71172 1.72622 1.73405 1.76858 1.77457 1.80814 1.83320 1.86464 1.88360 1.97314 2.00508 2.01742 2.03407 2.04513 2.05843 2.10037 2.15936 2.19269 2.21920 2.27460 2.28166 2.29494 2.33799 2.35209 2.36463 2.37538 2.40662 2.45027 2.45559 2.53857 2.55787 2.58330 2.58991 2.59847 2.62282 2.65052 2.69317 2.69888 2.71511 2.73398 2.75100 2.76620 2.77548 2.79845 2.80655 2.84997 2.87745 2.91327 3.06397 3.07783 3.08897 3.09560 3.10346 3.11073 3.12121 3.12594 3.13862 3.14608 3.15098 3.16306 3.17017 3.17614 3.18380 3.19811 3.27413 3.28120 3.29475 3.30013 3.30845 3.31345 3.31723 3.32904 3.33269 3.35473 3.49807 3.66792 3.68410 3.68529 3.70146 3.70533 3.72536 3.73384 3.76507 3.85297 3.88239 3.89256 3.90225 3.91143 3.91779 3.91963 3.93197 3.94934 3.95365 4.95985 4.98182 4.99538 5.00517 5.00571 5.02917 5.03970 5.05138 5.16783 5.37208 5.39239 5.39425 5.41846 5.44562 5.45386 5.47098 5.49398 5.59995 5.64168 5.65249 5.66180 5.66664 5.66821 5.67677 5.72331 5.75277 5.77596 49.85408 49.86209 49.88026 49.90443 49.90868 49.92532 49.93069 49.93905 49.97906 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.734420 0.426442 0.345909 0.514146 0.423923 0.374613 -0.745680 0.356492 -0.639957 0.449880 0.393468 0.493933 -0.738093 0.331534 -0.722911 0.319563 -0.739623 0.393979 -0.748513 0.345898 0.439187 -0.670128 0.336078 0.332626 -0.747506 0.385949 0.417100 0.406111 1.00000 -2.2461 2.7230 0.3459 3.5467 -12.0610 -65.2421 -35.7177 -1.4055 9.4281 -2.8312 25.6126 -27.5685 1.9559 -1.4055 9.4281 -2.8312 -121.7280 44.3195 27.0623 28.0926 -12.9252 7.9852 4.3184 8.4598 -14.4000 20.4337 -612.4792 -785.7654 -348.3187 -83.4639 109.6673 71.0474 -9.1797 33.7877 -50.7667 -404.1440 -228.6358 -198.3316 45.9951 20.9777 -26.1318 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF25 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7729734 RMSD=1.502e-09 Dipole=-0.9288728,0.444264,0.9417793 Quadrupole=-1.2146354,17.8636754,-16.6490401,-8.1970464,5.4008591,7.1988468 PG=C01 [X(H19O9)] 0 0.4333097979 -2.6483060661 -0.5255094876 0 0.6766743724 -2.5948517718 0.4320821983 0 0.3494129483 -3.5875574822 -0.7332104537 0 1.9122271792 0.2135966514 -1.0776086747 0 1.7009796575 -1.7700249109 -1.3375098827 0 -1.8409962899 0.0506316977 0.6685535189 0 -1.6996044183 -0.9533485829 -0.8564826889 0 -2.4726312834 -1.4031917264 -1.2188027053 0 1.5613530482 1.0785841699 -0.6529279332 0 1.3617761415 0.8825923017 0.3220718772 0 -0.9919224843 -1.6334124997 -0.7779094173 0 0.6475496454 1.2886220803 -1.1018443315 0 2.3316576131 -1.1176918934 -1.7267734368 0 3.2086512622 -1.3865264626 -1.4240922123 0 1.1823868214 -2.2284309873 2.0490248265 0 0.5369434222 -2.5416678413 2.6949333513 0 -1.7808689513 0.6636154398 1.4304799678 0 -1.9274557685 1.546850143 1.0400793093 0 0.8724617073 0.5148628574 1.7873583952 0 1.1770710164 1.1188195404 2.4770467438 0 -0.1177423743 0.6156006542 1.734967293 0 -2.0727133115 3.1261777693 0.0634578935 0 -2.968146636 3.38279986 -0.193831334 0 -1.6515480014 3.938926394 0.3730754315 0 -0.7028917783 1.4758910463 -1.7211944266 0 -1.1274997821 0.6117797795 -1.523280486 0 -1.1836372378 2.1236171906 -1.1639320862 0 1.0992567692 -1.2504038428 2.0570443068 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4333,-2.6483,-.5255;.6767,-2.5949,.4321;.3494,-3.5876,-.7332;1.9122,.2136,-1.0776;1.701,-1.77,-1.3375;-1.841,.0506,.6686;-1.6996,-.9533,-.8565;-2.4726,-1.4032,-1.2188;1.5614,1.0786,-.6529;1.3618,.8826,.3221;-.9919,-1.6334,-.7779;.6475,1.2886,-1.1018;2.3317,-1.1177,-1.7268;3.2087,-1.3865,-1.4241;1.1824,-2.2284,2.049;.5369,-2.5417,2.6949;-1.7809,.6636,1.4305;-1.9275,1.5469,1.0401;.8725,.5149,1.7874;1.1771,1.1188,2.477;-.1177,.6156,1.735;-2.0727,3.1262,.0635;-2.9681,3.3828,-.1938;-1.6515,3.9389,.3731;-.7029,1.4759,-1.7212;-1.1275,.6118,-1.5233;-1.1836,2.1236,-1.1639;1.0993,-1.2504,2.057; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF25 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 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 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 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 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 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 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 576 A 522 A 522 731 576 45 45 623.5902013779 28 28 28 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) -0.0268019261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.989477 0.000000 0.965594 1.565398 0.000000 3.268409 3.419523 4.124290 0.000000 1.742903 2.204767 2.344213 2.011698 0.000000 3.725925 3.659668 4.472053 4.142744 4.459224 0.000000 2.744403 3.162536 3.339570 3.802103 3.530201 1.831312 0.000000 3.236581 3.750147 3.601553 4.675567 4.191382 2.464686 0.964990 0.000000 3.895950 3.931162 4.821631 1.025510 2.933040 3.791963 3.847600 4.769953 0.000000 3.748024 3.545995 4.703269 1.646104 3.147324 3.327155 3.759218 4.722476 1.014331 0.000000 1.767767 2.274348 2.370625 3.454757 2.753822 2.376802 0.984619 1.562014 3.726897 3.616647 0.000000 3.984654 4.175542 4.899174 1.660023 3.243544 3.295419 3.255114 4.122508 1.039557 1.643933 3.366168 0.000000 2.718371 3.095421 3.319141 1.539372 0.987329 4.951122 4.127407 4.839498 2.563229 3.023173 3.494638 3.002849 0.000000 3.178374 3.363977 3.673840 2.088339 1.558089 5.651861 4.959919 5.685015 3.063504 3.407189 4.257150 3.717459 0.965922 0.000000 2.713971 1.733353 3.206541 4.033857 3.456543 4.029972 4.286453 4.971808 4.287250 3.562725 3.615692 4.752230 4.100148 4.108174 0.000000 3.223874 2.267785 3.589042 4.869801 4.267436 4.059659 4.487478 5.066655 5.036250 4.246926 3.901666 5.394337 4.979980 5.043684 0.965356 0.000000 4.438165 4.201658 5.224187 4.486868 5.070270 0.979743 2.802030 3.430587 3.960206 3.339571 3.282645 3.563778 5.482169 6.103030 4.186576 4.152702 0.000000 5.061978 4.929995 5.889892 4.583157 5.460781 1.544078 3.146404 3.755331 3.906064 3.431591 3.780790 3.359341 5.735443 6.407530 4.994181 5.052503 0.976731 0.000000 3.943076 3.397857 4.843212 3.062664 3.958782 2.971547 3.970021 4.889334 2.597566 1.587992 3.830354 2.999463 4.140484 4.403008 2.773118 3.206033 2.681353 3.076193 0.000000 4.874398 4.268915 5.756801 3.741050 4.813600 3.677010 4.866370 5.774095 3.153733 2.175738 4.782683 3.621835 4.899710 5.061913 3.374510 3.722419 3.170477 3.447633 0.966033 0.000000 4.008304 3.554661 4.896598 3.491843 4.294074 2.103814 3.417529 4.283198 2.955632 2.063137 3.483791 3.014321 4.581213 5.005304 3.142846 3.364297 1.691451 2.150618 0.996693 1.574945 0.000000 6.322317 6.358081 7.181617 5.066055 6.338475 3.143059 4.198575 4.724332 4.232291 4.110508 4.952747 3.483442 6.372899 7.104232 6.573430 6.771960 2.831631 1.862569 4.297075 4.518406 3.594281 0.000000 6.932110 7.029140 7.738412 5.885827 7.047010 3.621812 4.566234 4.919534 5.102602 5.026472 5.423006 4.275901 7.119850 7.900180 7.330978 7.465249 3.382600 2.444644 5.186564 5.426051 4.416159 0.966361 0.000000 6.967476 6.936451 7.866109 5.355657 6.837958 3.904105 5.044648 5.634401 4.422327 4.292307 5.728074 3.805963 6.770870 7.430464 6.991158 7.223477 3.444197 2.498609 4.482748 4.514508 3.905356 0.966335 1.537560 0.000000 4.441803 4.807364 5.265166 2.974296 4.057312 3.006250 2.764483 3.416649 2.534926 2.964759 3.262069 1.497450 3.991891 4.856117 5.611669 6.097553 3.428539 3.021461 3.964247 4.613783 3.609370 2.790133 3.331744 3.369341 0.000000 3.749644 4.166650 4.521052 3.097921 3.702405 2.372362 1.794868 2.441761 2.864498 3.110492 2.369567 1.945899 3.872758 4.775487 5.115050 5.523399 3.025604 2.843431 3.869053 4.644433 3.411129 3.119834 3.582453 3.865320 0.982929 0.000000 5.078716 5.317139 5.929020 3.638682 4.848875 2.843834 3.135038 3.755382 2.981307 3.198043 3.781672 2.013533 4.814579 5.628587 5.904362 6.294134 3.036324 2.396579 3.940273 4.454132 3.437130 1.817160 2.389793 2.424186 0.980411 1.554971 0.000000 3.011179 2.150957 3.716191 3.553909 3.486413 3.502240 4.050988 4.849010 3.603008 2.762013 3.543542 4.077900 3.981671 4.072639 0.981586 1.546112 3.514424 4.244978 1.800093 2.407421 2.250954 5.761098 6.563291 6.109978 4.995549 4.609219 5.193295 0.000000 H19O9(1+) 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 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3892,-.1316,1.3015;2.5057,.6866,.7575;3.1,-.1276,1.9551;.9125,-1.6112,-1.2109;2.3973,-1.4252,.1336;-1.1057,1.1485,1.1285;-.2364,-.1375,2.1003;-.3275,-.1694,3.0604;.0132,-1.2714,-1.568;.0752,-.2618,-1.644;.7298,-.143,1.911;-.6979,-1.4663,-.8352;2.2265,-2.0951,-.5714;2.9612,-2.0158,-1.1934;2.5332,1.9894,-.3856;2.4246,2.8414,.0551;-1.5544,1.7323,.4822;-2.3653,1.2444,.2406;.1175,1.3241,-1.5739;-.183,1.7707,-2.376;-.5417,1.5439,-.8593;-3.7525,.0764,-.1843;-4.4872,.0474,.4429;-4.1623,.0936,-1.0593;-1.6479,-1.6901,.3004;-1.1887,-1.2204,1.0316;-2.4436,-1.1477,.1163;1.6898,1.8393,-.8649; 0.9343996 0.5613989 0.5096324 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= 522 RedAO= T EigKep= 9.21D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.780422754334 -688.796993318056 -0.016570563722 -688.797053188533 -0.000059870477 -688.797064303388 -0.000011114855 -688.797069949432 -0.000005646044 -688.797069997036 -0.000000047604 -688.797070021333 -0.000000024296 -688.797070021456 -0.000000000124 -688.797070021546 -0.000000000090 -688.797070022 9 6.863034526387e+02 -2.861147866984e+03 8.624724285301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2634.700S Tue Aug 1 13:04:47 2023 -19.17420 -19.14760 -19.14091 -19.13758 -19.13565 -19.13323 -19.13027 -19.12890 -19.12049 -1.07886 -1.03671 -1.03299 -1.03052 -1.02451 -1.01750 -1.01180 -1.00660 -1.00208 -0.57400 -0.56769 -0.55237 -0.54809 -0.54622 -0.54317 -0.54124 -0.53833 -0.53249 -0.52731 -0.45567 -0.44365 -0.43246 -0.41354 -0.41026 -0.40389 -0.39730 -0.39307 -0.37734 -0.34448 -0.34265 -0.33876 -0.33634 -0.33397 -0.33198 -0.32792 -0.32291 -0.00042 0.02541 0.04222 0.04837 0.06048 0.07882 0.08235 0.09901 0.10408 0.10831 0.12053 0.12741 0.13455 0.13838 0.14030 0.14350 0.14705 0.15370 0.16827 0.17130 0.17573 0.18099 0.18489 0.19391 0.20536 0.21291 0.21624 0.21819 0.22294 0.22767 0.23103 0.23729 0.24628 0.25826 0.26179 0.26886 0.27123 0.27474 0.27770 0.28452 0.28602 0.29385 0.29808 0.30292 0.30998 0.31790 0.32906 0.35894 0.38969 0.39489 0.40967 0.41278 0.44751 0.45734 0.47270 0.47626 0.48564 0.49460 0.49831 0.49915 0.50807 0.51494 0.51936 0.52277 0.54020 0.54555 0.55588 0.56091 0.56878 0.57247 0.59125 0.60260 0.60708 0.61228 0.61949 0.63271 0.64326 0.64950 0.65753 0.66231 0.67083 0.67623 0.70122 0.72095 0.73317 0.75049 0.75536 0.76724 0.77922 0.79098 0.79784 0.81220 0.81901 0.82511 0.83695 0.84947 0.86278 0.86791 0.87619 0.87775 0.88593 0.89272 0.89818 0.90693 0.90913 0.91165 0.92749 0.92878 0.94073 0.94455 0.95715 0.96032 0.97806 0.98131 0.98974 1.00510 1.00851 1.01620 1.02164 1.02409 1.03332 1.03740 1.04618 1.05174 1.05968 1.06636 1.07596 1.08896 1.09390 1.09749 1.10278 1.11575 1.12462 1.13151 1.13523 1.14193 1.15683 1.16385 1.16499 1.18259 1.19051 1.20970 1.21193 1.22600 1.23860 1.24323 1.24991 1.26213 1.26788 1.28269 1.29966 1.30600 1.32461 1.33305 1.33588 1.35407 1.36897 1.37519 1.38669 1.39360 1.41501 1.41647 1.42981 1.44880 1.46184 1.47219 1.49025 1.51322 1.52845 1.53536 1.53913 1.54848 1.55203 1.55603 1.56861 1.58397 1.59600 1.60527 1.61910 1.62672 1.64482 1.66303 1.67997 1.69974 1.72133 1.74398 1.75159 1.78401 1.79502 1.80961 1.81702 1.83867 1.87444 1.87855 1.89528 1.92230 1.99874 1.99956 2.03330 2.05767 2.07304 2.09784 2.21537 2.23140 2.24857 2.27526 2.28140 2.29681 2.32206 2.34205 2.35887 2.38113 2.70157 2.71612 2.73129 2.73487 2.75374 2.76247 2.77712 2.79391 2.80098 2.83154 2.83759 2.85016 2.86989 2.87544 2.90363 2.93949 2.97409 3.00923 3.02779 3.08578 3.10239 3.12621 3.13830 3.15017 3.17754 3.18607 3.21662 3.21930 3.24191 3.25475 3.27762 3.29487 3.30505 3.31858 3.32595 3.33490 3.34589 3.35166 3.35820 3.37126 3.38580 3.39560 3.40085 3.41406 3.42117 3.43314 3.44313 3.45406 3.46565 3.47520 3.48263 3.49186 3.50671 3.51105 3.52322 3.53097 3.54240 3.55126 3.55891 3.58400 3.59306 3.60412 3.62052 3.63324 3.71867 3.79415 3.80620 3.84431 3.87263 3.89209 3.91146 3.93201 3.96602 3.98141 4.01088 4.02023 4.02555 4.02998 4.03350 4.04732 4.07272 4.13830 4.14171 4.15828 4.16978 4.17408 4.18965 4.20761 4.21742 4.22918 4.24351 4.25411 4.26912 4.28980 4.31546 4.34310 4.37878 4.38056 4.38623 4.39792 4.40159 4.46104 4.56296 4.62570 4.63550 4.64319 4.64851 4.65616 4.66396 4.69233 4.75373 4.80044 4.80564 4.83993 4.85218 4.85819 4.85898 4.90072 4.91187 4.92186 4.93914 5.04672 5.04934 5.06059 5.09663 5.11336 5.12959 5.14788 5.15468 5.16831 5.18171 5.18821 5.20448 5.21031 5.21717 5.22530 5.27075 5.27671 5.28480 5.29051 5.31513 5.31835 5.32867 5.33617 5.35185 5.36144 5.36680 5.36849 5.39180 5.39975 5.40811 5.41464 5.42482 5.43176 5.44792 5.45298 5.46538 5.46574 5.47395 5.49497 5.50767 5.51965 5.53635 5.55167 5.56368 5.57523 5.57618 5.57962 5.58346 5.58756 5.59730 5.60805 5.61266 5.62031 5.63660 5.66175 5.67812 5.69443 5.71648 5.72783 5.73401 5.73917 5.75328 5.78010 5.80208 5.82446 5.84762 5.87848 5.90844 5.95045 5.96475 5.99118 6.73916 6.76892 6.92222 6.93109 6.94682 6.95378 6.97931 6.98245 6.98858 6.99990 7.01223 7.01817 7.02531 7.03714 7.07125 7.07577 7.10553 7.11478 7.15906 14.36286 14.37449 14.37950 14.38932 14.39230 14.39291 14.40065 14.40408 14.41216 14.41628 14.41678 14.42250 14.42901 14.43535 14.43889 14.44039 14.44188 14.44902 14.45241 14.46485 14.46825 14.47381 14.47926 14.49007 14.49850 14.51082 14.51997 14.66014 14.66749 14.66888 14.67543 14.68016 14.68437 14.68999 14.70433 14.85157 14.88702 15.02511 15.04191 15.04787 15.05503 15.06344 15.06620 15.07037 15.08274 49.97984 49.99755 50.01051 50.02149 50.03800 50.04837 50.06086 50.07267 50.09817 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 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.760619 0.494580 0.302129 0.625748 0.501534 0.416682 -0.733456 0.304538 -0.844932 0.558880 0.438265 0.636164 -0.825650 0.302375 -0.783581 0.293503 -0.844685 0.426691 -0.821203 0.305692 0.534981 -0.590039 0.288341 0.288769 -0.874975 0.434786 0.452200 0.473282 1.00000 -2.1665 2.5081 0.2381 3.3228 -12.2514 -64.1185 -35.5268 -1.4062 9.2147 -2.6981 25.0475 -26.8196 1.7721 -1.4062 9.2147 -2.6981 -118.6907 41.9076 25.9702 27.5238 -12.4700 7.5545 4.2974 7.9743 -14.3643 19.9222 -620.5179 -775.1218 -346.8539 -79.4635 106.6855 67.9768 -7.2171 33.4633 -49.8147 -400.0757 -228.3641 -197.2106 44.8665 20.1148 -25.9281 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF25 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.79707 RMSD=4.528e-09 Dipole=-0.8538627,0.4579439,0.8776013 Quadrupole=-1.2046356,17.4413193,-16.2366836,-8.0427683,5.1817414,6.9951256 PG=C01 [X(H19O9)] 0 0.4333097979 -2.6483060661 -0.5255094876 0 0.6766743724 -2.5948517718 0.4320821983 0 0.3494129483 -3.5875574822 -0.7332104537 0 1.9122271792 0.2135966514 -1.0776086747 0 1.7009796575 -1.7700249109 -1.3375098827 0 -1.8409962899 0.0506316977 0.6685535189 0 -1.6996044183 -0.9533485829 -0.8564826889 0 -2.4726312834 -1.4031917264 -1.2188027053 0 1.5613530482 1.0785841699 -0.6529279332 0 1.3617761415 0.8825923017 0.3220718772 0 -0.9919224843 -1.6334124997 -0.7779094173 0 0.6475496454 1.2886220803 -1.1018443315 0 2.3316576131 -1.1176918934 -1.7267734368 0 3.2086512622 -1.3865264626 -1.4240922123 0 1.1823868214 -2.2284309873 2.0490248265 0 0.5369434222 -2.5416678413 2.6949333513 0 -1.7808689513 0.6636154398 1.4304799678 0 -1.9274557685 1.546850143 1.0400793093 0 0.8724617073 0.5148628574 1.7873583952 0 1.1770710164 1.1188195404 2.4770467438 0 -0.1177423743 0.6156006542 1.734967293 0 -2.0727133115 3.1261777693 0.0634578935 0 -2.968146636 3.38279986 -0.193831334 0 -1.6515480014 3.938926394 0.3730754315 0 -0.7028917783 1.4758910463 -1.7211944266 0 -1.1274997821 0.6117797795 -1.523280486 0 -1.1836372378 2.1236171906 -1.1639320862 0 1.0992567692 -1.2504038428 2.0570443068