Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF3 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4635,1.5779,1.0062;1.1038,.8169,1.54;2.0952,2.0339,1.5643;-2.9967,.7964,2.0453;-2.2236,-.6978,.1219;1.5373,-2.249,-.6687;.3377,-.3917,2.3336;-.5956,-.1196,2.3016;-1.1254,2.4687,.1969;-1.1046,2.0846,-.6985;.3698,-1.1937,1.7839;-.2031,2.4117,.4981;-1.8981,-1.229,-.6254;-1.5757,-.5694,-1.27;-2.2176,.5215,1.5595;-1.8718,1.3273,1.0809;2.3006,-1.9936,-1.2246;3.0746,-2.1186,-.674;-.7823,.8596,-2.0747;-.9542,1.0822,-2.9911;.2154,.7623,-1.9805;.1403,-2.4483,.3947;-.6547,-2.0167,-.0473;-.1234,-3.3468,.6022;1.7517,.6531,-1.6493;1.8329,1.016,-.7511;2.0145,-.2885,-1.5785; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211434/Gau-26138.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211434/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-solo CONF3 gas 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 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 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 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 -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 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.9967 0.9583 1.9315 1.8816 1.6363 0.9584 0.9729 1.885 0.9782 1.7669 0.9727 0.9729 1.8954 0.9745 0.972 1.6252 1.8704 1.8859 0.9769 1.5814 1.8219 0.999 0.9581 1.7648 0.9586 1.0068 1.5754 1.0068 0.9591 0.9721 0.9802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 7 1 5 5 14 13 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 11 12 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 22 9 14 23 23 19 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 25 106.8139 99.1559 110.0583 121.1008 123.8191 93.0175 159.6976 103.1012 108.6292 104.105 158.2152 103.9671 103.4631 103.0644 159.697 163.8721 157.76 104.3972 104.7182 108.544 164.7287 124.7132 126.456 107.0261 94.735 99.066 99.4507 105.6478 103.8713 111.8581 96.5261 121.3629 99.51 121.7513 108.3248 106.8362 105.7888 108.1678 116.9574 97.7128 119.8166 106.2273 104.4679 110.0768 105.6377 163.3384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 17 9 19 13 17 1 17 9 19 13 17 2 6 16 21 23 27 2 6 16 21 23 27 7 22 15 25 22 25 7 22 15 25 22 25 6 1 2 7 1 2 6 1 2 7 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4032 173.1155 173.8508 175.5329 171.5381 187.201 178.4234 186.7938 183.2628 176.3004 184.594 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 3 3 12 12 26 26 2 3 26 2 3 12 15 15 13 13 13 10 10 10 12 12 12 5 5 5 14 14 14 18 18 18 27 27 27 2 11 2 8 7 7 7 12 16 10 16 9 9 9 7 7 7 5 23 13 13 13 6 6 18 18 10 10 14 14 20 20 21 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 14 14 14 17 17 17 17 19 19 19 19 19 19 25 25 7 7 7 7 7 7 12 12 12 26 26 26 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 8 8 11 11 15 15 15 10 10 12 12 19 19 19 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 25 25 26 26 8 11 8 11 8 11 9 9 9 25 25 25 14 23 4 8 16 4 5 8 4 5 8 6 11 24 6 11 24 11 23 24 11 23 24 15 15 22 22 4 5 16 19 19 1 1 14 20 21 6 23 24 19 19 10 20 21 21 26 21 26 26 27 26 27 26 27 1 1 119.54 -131.5138 -6.2175 102.7288 -101.1889 7.7573 -41.7069 -157.7733 69.1712 56.4406 -175.5883 -44.4467 -60.0458 53.9655 174.2004 -44.2889 56.0845 -125.1789 5.8993 101.1639 128.0103 -100.9115 -5.6469 -130.0855 -21.72 101.5313 -19.9706 88.395 -148.3538 57.8354 160.3175 -78.7346 -57.9968 44.4853 165.4332 46.3391 -67.0301 -63.9011 45.4494 -167.846 51.6529 -48.3719 53.5179 -53.8831 -62.3719 45.3263 51.9282 -174.4396 -57.9503 92.5236 -18.9012 -132.6446 44.1402 -67.1308 -36.7013 -170.082 65.601 -43.8004 65.4892 -155.6854 -46.3958 17.1717 129.0748 -81.4733 30.4298 143.8326 -104.2643 23.2266 -92.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 618.5837123392 27 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= 306 RedAO= T EigKep= 2.73D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00262 0.00386 0.00633 0.00658 0.00679 0.00778 0.00844 0.00976 0.01090 0.01354 0.01716 0.01756 0.02218 0.02919 0.03016 0.03354 0.03466 0.03602 0.03913 0.03983 0.04281 0.04626 0.04823 0.04853 0.04868 0.05030 0.05294 0.05395 0.05570 0.05688 0.05828 0.06037 0.06223 0.06286 0.06640 0.06919 0.07125 0.07315 0.07676 0.07795 0.08045 0.08130 0.08413 0.08968 0.09088 0.09490 0.09833 0.10023 0.10681 0.11611 0.12592 0.12989 0.14410 0.15269 0.15714 0.17064 0.40677 0.41135 0.43060 0.43940 0.46496 0.47772 0.48348 0.49781 0.49860 0.50212 0.51061 0.51498 0.53057 0.55722 0.55788 0.55827 0.55938 0.57425 -2.67173148e-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 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 1.88223 1.81730 3.60358 3.53927 3.16952 1.81694 1.84237 3.56626 1.85166 3.39297 1.84255 1.84190 3.58265 1.84432 1.84211 3.14572 3.56398 3.58846 1.84783 3.08663 3.48702 1.88567 1.81595 3.39516 1.81738 1.89425 3.08297 1.89482 1.81826 1.84206 1.85013 1.86878 1.73540 1.87194 2.17985 2.15466 1.59631 2.81021 1.84037 1.97604 1.82838 2.78277 1.82351 1.86122 1.84684 2.79116 2.84874 2.76982 1.83053 1.87690 1.96334 2.89574 2.21467 2.24094 1.87716 1.57239 1.70894 1.74212 1.86255 1.87653 2.14698 1.62917 2.16374 1.72002 2.16260 1.85554 1.87014 1.79194 1.89273 2.07231 1.65707 2.13912 1.85753 1.86797 1.96714 1.84304 2.86538 3.12910 2.98725 2.97478 2.98315 3.02094 3.01162 3.31537 3.02357 3.31105 3.21798 3.06672 3.28153 2.11478 -2.21281 -0.15943 1.79618 -1.77549 0.18011 -0.59989 -2.66988 1.28086 1.01368 -3.08773 -0.73766 -1.11217 0.98119 3.08699 -0.73427 1.00974 -2.16520 0.15748 1.73213 2.22119 -1.73931 -0.16467 -2.23368 -0.42881 1.74958 -0.25650 1.54838 -2.55642 1.35930 3.07382 -1.09017 -0.94975 0.76477 2.88397 0.70772 -1.38178 -1.17067 0.82554 -2.81232 1.02559 -0.68569 0.96509 -0.98577 -1.21727 0.74390 0.86915 -3.04917 -0.99936 1.62040 -0.30258 -2.27625 0.86011 -1.17466 -0.68131 -3.04693 1.06263 -0.86932 1.10258 -3.00558 -1.03367 0.25208 2.23832 -1.39231 0.59394 2.50522 -1.79172 0.42167 -1.67814 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00050 0.00134 0.00002 0.00003 -0.00005 0.00053 -0.00006 0.00089 0.00000 -0.00004 -0.00002 -0.00013 -0.00003 0.00026 0.00155 0.00079 -0.00007 0.00085 0.00077 -0.00003 -0.00001 0.00039 0.00001 -0.00017 0.00087 -0.00013 0.00002 -0.00008 -0.00001 -0.00015 0.00012 0.00040 0.00003 -0.00029 0.00004 -0.00052 -0.00011 -0.00009 0.00017 0.00050 0.00045 -0.00018 -0.00015 -0.00050 -0.00082 -0.00010 0.00039 -0.00011 -0.00025 0.00000 0.00005 -0.00021 -0.00020 -0.00007 0.00046 0.00017 0.00003 0.00002 0.00085 0.00006 -0.00007 0.00011 -0.00040 0.00057 -0.00006 -0.00045 -0.00024 0.00019 0.00060 0.00011 -0.00016 0.00008 -0.00034 -0.00018 -0.00009 -0.00031 0.00050 0.00001 -0.00023 -0.00018 -0.00023 0.00002 0.00012 -0.00009 -0.00007 -0.00016 -0.00002 0.00082 0.00090 0.00070 0.00079 0.00059 0.00068 -0.00047 -0.00040 -0.00005 0.00058 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-0.73715 -1.11055 0.98274 3.08601 -0.73576 1.00836 -2.16554 0.15759 1.73215 2.22053 -1.73953 -0.16497 -2.23385 -0.42935 1.74933 -0.25637 1.54813 -2.55638 1.36019 3.07517 -1.08890 -0.94981 0.76517 2.88429 0.70594 -1.38359 -1.17386 0.82236 -2.81027 1.02793 -0.68380 0.96452 -0.98631 -1.21707 0.74407 0.86982 -3.04917 -0.99929 1.62293 -0.29988 -2.27398 0.85996 -1.17486 -0.68131 -3.04652 1.06275 -0.86944 1.10235 -3.00614 -1.03435 0.25256 2.23850 -1.39188 0.59406 2.50576 -1.79149 0.42089 -1.67849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.001305 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.123874e-07 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 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.996 0.9617 1.9069 1.8729 1.6772 0.9615 0.9749 1.8872 0.9799 1.7955 0.975 0.9747 1.8959 0.976 0.9748 1.6646 1.886 1.8989 0.9778 1.6334 1.8453 0.9979 0.961 1.7966 0.9617 1.0024 1.6314 1.0027 0.9622 0.9748 0.979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 7 1 5 5 14 13 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 11 12 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 22 9 14 23 23 19 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 25 107.073 99.4312 107.2541 124.8961 123.4527 91.4618 161.0133 105.4457 113.219 104.7583 159.441 104.4792 106.6401 105.8163 159.9217 163.2209 158.6988 104.8818 107.5387 112.4912 165.9138 126.8912 128.3962 107.5533 90.0912 97.9151 99.8164 106.7162 107.5171 123.0129 93.3445 123.9734 98.5499 123.9078 106.3146 107.1514 102.6705 108.4453 118.7349 94.9433 122.5624 106.4287 107.0271 112.709 105.5984 164.1744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 17 9 19 13 17 1 17 9 19 13 2 6 16 21 23 27 2 6 16 21 23 7 22 15 25 22 25 7 22 15 25 22 6 1 2 7 1 2 6 1 2 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1565 170.4421 170.9218 173.0871 172.5533 189.9566 173.2379 189.7094 184.3766 175.7098 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 3 3 12 12 26 26 2 3 26 2 3 12 15 15 13 13 13 10 10 10 12 12 12 5 5 5 14 14 14 18 18 18 27 27 27 2 11 2 8 7 7 7 12 16 10 16 9 9 9 7 7 7 5 23 13 13 13 6 6 18 18 10 10 14 14 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 14 14 14 17 17 17 17 19 19 19 19 19 19 25 7 7 7 7 7 7 12 12 12 26 26 26 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 8 8 11 11 15 15 15 10 10 12 12 19 19 19 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 25 25 26 8 11 8 11 8 11 9 9 9 25 25 25 14 23 4 8 16 4 5 8 4 5 8 6 11 24 6 11 24 11 23 24 11 23 24 15 15 22 22 4 5 16 19 19 1 1 14 20 21 6 23 24 19 19 10 20 21 21 26 21 26 26 27 26 27 26 27 1 121.1678 -126.7845 -9.1345 102.9133 -101.7283 10.3195 -34.3711 -152.973 73.3877 58.0796 -176.914 -42.2649 -63.7227 56.2178 176.8713 -42.0708 57.8538 -124.0568 9.0232 99.2435 127.265 -99.655 -9.4346 -127.9806 -24.5688 100.2437 -14.6964 88.7154 -146.4721 77.882 176.117 -62.4619 -54.4168 43.8182 165.2392 40.5496 -79.1703 -67.0743 47.3 -161.1343 58.7621 -39.2874 55.2956 -56.4803 -69.7447 42.6225 49.7986 -174.7045 -57.2593 92.8421 -17.3368 -130.4194 49.2807 -67.3028 -39.0361 -174.5764 60.8842 -49.8086 63.1731 -172.2069 -59.2252 14.443 128.2464 -79.7733 34.0302 143.5386 -102.6579 24.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0263942764 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 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0.6561050 0.5908505 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 3.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.41472924e-01 5.59186133e-01 4.52122220e-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 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 -0.001809330 0.001377218 -0.004007494 0.000673778 -0.000683326 0.001664391 0.002609911 0.001616701 0.001869500 -0.002794884 0.000679918 0.001864248 -0.001324245 0.001529507 0.001972375 -0.001652518 -0.001357740 0.002147281 0.001331187 0.000797814 0.000527263 -0.003140936 -0.000037312 0.000314044 -0.001053607 0.000410373 0.000974244 0.000108891 -0.000478612 -0.002630715 0.000034840 -0.003062415 -0.001082634 0.003195725 0.000485351 0.000264636 -0.000120098 -0.001065002 -0.000707350 -0.000101876 0.001790433 -0.001625557 0.001738900 -0.002968704 -0.000077460 -0.001108785 0.001818058 0.000020777 -0.000358283 0.001854056 -0.003215830 0.003465785 -0.001532582 0.001595884 -0.002205696 -0.000166442 0.002255425 -0.000815073 0.000796774 -0.003304107 0.000361675 0.000162209 -0.001391403 0.002381290 0.001837533 0.000618156 -0.000911237 -0.001170820 -0.000006410 -0.000710851 -0.003295505 0.000694854 0.000129164 0.000770852 -0.001446145 0.000817645 0.000982265 0.002799125 0.001258629 -0.001090600 -0.000087098 0.004007494 0.001675130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292132700957 -688.292134394415 -0.000001693458 -688.292134387911 0.000000006504 -688.292134420979 -0.000000033069 -688.292134421709 -0.000000000729 -688.292134421734 -0.000000000025 -688.292134421755 -0.000000000021 -688.292134422 7 6.860734306356e+02 -2.855410900509e+03 8.674877752656e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT5637.400S Thu Sep 29 20:16:18 2022 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 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 -0.772899 0.418253 0.298646 0.307538 0.335356 0.385566 -0.639096 0.340975 -0.612487 0.335406 0.354195 0.336405 -0.626978 0.365577 -0.787512 0.416263 -0.661154 0.260640 -0.791676 0.303155 0.422464 -0.763012 0.413695 0.293023 -0.701924 0.349279 0.420304 -0.00000 -19.14109 -19.13833 -19.13787 -19.13343 -19.12796 -19.12012 -19.11828 -19.11818 -19.10975 -1.03734 -1.03084 -1.02640 -1.02418 -1.01682 -1.00689 -1.00479 -0.99943 -0.99286 -0.55812 -0.55492 -0.55307 -0.54943 -0.54339 -0.53021 -0.52944 -0.52798 -0.52432 -0.45225 -0.43809 -0.42398 -0.41723 -0.40481 -0.39203 -0.38802 -0.38317 -0.36085 -0.33862 -0.33616 -0.33485 -0.33177 -0.32299 -0.32149 -0.31716 -0.31656 -0.31077 -0.00626 0.02236 0.02966 0.03342 0.04802 0.08569 0.08864 0.09520 0.09686 0.10486 0.10933 0.12407 0.13640 0.14112 0.14816 0.15095 0.15559 0.16078 0.17086 0.17399 0.18052 0.19898 0.20186 0.20912 0.21340 0.21993 0.22731 0.23131 0.23427 0.23769 0.24705 0.25236 0.25513 0.25772 0.26536 0.26765 0.27031 0.27602 0.28533 0.28835 0.29043 0.29849 0.30138 0.30334 0.31968 0.32528 0.33870 0.40095 0.41910 0.43750 0.44426 0.45558 0.46889 0.47643 0.50094 0.52198 0.52642 0.53722 0.55312 0.56148 0.56624 0.57383 0.57852 0.59587 0.59871 0.60409 0.61912 0.62450 0.64837 0.65162 0.66407 0.66753 0.92163 0.93311 0.94105 0.95949 0.96556 0.97005 0.97764 0.98985 1.00253 1.00830 1.02056 1.02616 1.03873 1.04282 1.04622 1.04750 1.05725 1.06565 1.07082 1.08036 1.08480 1.10168 1.10525 1.11066 1.11404 1.12275 1.16590 1.21078 1.23917 1.25448 1.26911 1.27604 1.27977 1.29835 1.30762 1.32373 1.32648 1.34212 1.36038 1.36625 1.37666 1.39314 1.39942 1.41895 1.43146 1.44844 1.46314 1.48228 1.49142 1.50017 1.50516 1.53003 1.54808 1.55587 1.57438 1.58358 1.60031 1.62036 1.62518 1.64846 1.69763 1.71211 1.72410 1.73744 1.74812 1.75725 1.77537 1.79102 1.80401 1.81005 1.83415 1.84184 2.01173 2.02270 2.03213 2.03908 2.04324 2.17044 2.19419 2.23131 2.25332 2.28165 2.29963 2.31555 2.32371 2.33615 2.37780 2.38510 2.39609 2.42991 2.47568 2.49590 2.51482 2.52299 2.53446 2.62517 2.64066 2.64130 2.67516 2.68062 2.71063 2.72674 2.75006 2.77068 2.79079 2.83161 2.85018 2.88978 3.05169 3.06884 3.07166 3.07635 3.10178 3.11523 3.12091 3.12808 3.13868 3.14301 3.15117 3.15346 3.15861 3.16370 3.19343 3.20857 3.21506 3.22846 3.29914 3.30126 3.30832 3.31158 3.31673 3.33627 3.34514 3.35509 3.37250 3.65406 3.66861 3.68081 3.69450 3.71604 3.74418 3.75981 3.76361 3.77569 3.89152 3.89614 3.90606 3.91325 3.91966 3.92272 3.93202 3.94014 3.94478 4.97599 4.99833 5.00021 5.00688 5.01408 5.02118 5.03357 5.04004 5.06612 5.37664 5.38796 5.39367 5.40026 5.41675 5.44284 5.45911 5.48652 5.50072 5.64721 5.65748 5.66690 5.66892 5.67499 5.68162 5.70409 5.73249 5.73973 49.87169 49.90263 49.90943 49.91582 49.91896 49.92591 49.93971 49.95798 49.96322 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 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 -0.760639 0.408853 0.303221 0.312967 0.336697 0.381266 -0.643003 0.339411 -0.628074 0.339845 0.350148 0.340717 -0.648443 0.371904 -0.772116 0.405600 -0.669930 0.269414 -0.774449 0.306655 0.406570 -0.737416 0.405680 0.293298 -0.691492 0.349293 0.404019 -0.00000 -8.63649259e-02 6.35804889e-01 3.94005796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2195 1.6161 1.0015 1.9138 -54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587 1.4052 -1.5848 0.1797 -1.8364 -4.3869 -0.4587 -5.2818 32.7181 9.8421 -3.7131 47.3704 20.2157 -1.3651 -45.0352 -10.8757 0.3368 -1010.3843 -801.7303 -577.6401 70.3405 -98.1399 -61.1502 -0.1814 3.7282 0.1990 -311.9572 -295.4323 -223.7172 -6.8994 7.7409 -16.5467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2921344 3.108E-9 2.478E-5 2.5053424,0.2406799,-2.7460223,-1.7023845,1.7164735,-1.0416248 C01 [X(H18O9)] 0.0472578 -0.437604 0.6109147 0.000015517 -0.000017690 0.000016912 -0.000013265 -0.000015904 0.000013092 -0.000008757 0.000016360 -0.000015820 0.000010553 -0.000001204 0.000007904 -0.000017855 -0.000063507 0.000007135 0.000011347 0.000026110 -0.000011062 -0.000036465 -0.000013274 0.000008158 0.000009639 0.000010498 -0.000022236 0.000013692 -0.000035585 -0.000032491 -0.000018860 0.000023511 0.000042062 0.000062378 0.000033936 -0.000007604 -0.000010439 0.000013940 0.000035974 -0.000012819 0.000095057 0.000005474 0.000018683 -0.000049754 -0.000007085 -0.000021812 0.000018840 0.000001683 0.000020095 0.000020866 -0.000012425 0.000009176 -0.000012084 -0.000006196 -0.000003748 0.000001800 -0.000000019 0.000038080 -0.000001771 -0.000036677 -0.000010877 -0.000008230 0.000008008 -0.000029558 0.000007397 -0.000001292 -0.000070620 -0.000024891 -0.000000134 0.000032972 -0.000016593 0.000003938 0.000008427 0.000006116 0.000003593 0.000006852 0.000028833 0.000014017 0.000004025 -0.000024629 -0.000023866 -0.000006361 -0.000018151 0.000008957 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4659,1.6585,1.027;1.1235,.8797,1.5449;2.1169,2.1008,1.5796;-3.0507,.8026,2.106;-2.2053,-.6563,.1512;1.6043,-2.3009,-.6073;.3126,-.3947,2.274;-.6303,-.1473,2.2553;-1.1229,2.4576,.1844;-1.1118,2.0948,-.7216;.3619,-1.2237,1.7637;-.1928,2.4194,.4736;-1.8631,-1.1848,-.5931;-1.5705,-.5269,-1.2547;-2.2714,.5446,1.6055;-1.9375,1.3555,1.1293;2.3259,-1.995,-1.1953;3.1455,-2.3363,-.8276;-.808,.8972,-2.1465;-.979,1.1059,-3.0696;.184,.7942,-2.0456;.1491,-2.5445,.416;-.6289,-2.0922,-.0261;-.1337,-3.4431,.6116;1.7505,.6778,-1.6051;1.8241,1.0565,-.7099;2.0524,-.25,-1.5241; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF3 gas EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4659,1.6585,1.027;1.1235,.8797,1.5449;2.1169,2.1008,1.5796;-3.0507,.8026,2.106;-2.2053,-.6563,.1512;1.6043,-2.3009,-.6073;.3126,-.3947,2.274;-.6303,-.1473,2.2553;-1.1229,2.4576,.1844;-1.1118,2.0948,-.7216;.3619,-1.2237,1.7637;-.1928,2.4194,.4736;-1.8631,-1.1848,-.5931;-1.5705,-.5269,-1.2547;-2.2714,.5446,1.6055;-1.9375,1.3555,1.1293;2.3259,-1.995,-1.1953;3.1455,-2.3363,-.8276;-.808,.8972,-2.1465;-.979,1.1059,-3.0696;.184,.7942,-2.0456;.1491,-2.5445,.416;-.6289,-2.0922,-.0261;-.1337,-3.4431,.6116;1.7505,.6778,-1.6051;1.8241,1.0565,-.7099;2.0524,-.25,-1.5241; Optimization 9Agua-solo CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF3/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 5 5 6 6 7 7 8 9 9 9 10 11 13 13 14 15 17 17 19 19 21 22 22 25 25 2 3 12 26 7 15 13 15 17 22 8 11 15 10 12 16 19 22 14 23 19 16 18 27 20 21 25 23 24 26 27 0.996 0.9617 1.9069 1.8729 1.6772 0.9615 0.9749 1.8872 0.9799 1.7955 0.975 0.9747 1.8959 0.976 0.9748 1.6646 1.886 1.8989 0.9778 1.6334 1.8453 0.9979 0.961 1.7966 0.9617 1.0024 1.6314 1.0027 0.9622 0.9748 0.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 2 2 2 3 3 12 13 2 2 8 7 10 10 12 9 7 1 5 5 14 13 4 4 4 5 5 8 6 6 18 10 10 10 14 14 20 6 6 6 11 11 23 21 21 26 1 1 1 1 1 1 1 5 7 7 7 8 9 9 9 10 11 12 13 13 13 14 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 12 26 12 26 26 15 8 11 11 15 12 16 16 19 22 9 14 23 23 19 5 8 16 8 16 16 18 27 27 14 20 21 20 21 21 11 23 24 23 24 24 26 27 27 25 107.073 99.4312 107.2541 124.8961 123.4527 91.4618 161.0133 105.4457 113.219 104.7583 159.441 104.4792 106.6401 105.8163 159.9217 163.2209 158.6988 104.8818 107.5387 112.4912 165.9138 126.8912 128.3962 107.5533 90.0912 97.9151 99.8164 106.7162 107.5171 123.0129 93.3445 123.9734 98.5499 123.9078 106.3146 107.1514 102.6705 108.4453 118.7349 94.9433 122.5624 106.4287 107.0271 112.709 105.5984 164.1744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 17 9 19 13 17 1 17 9 19 13 17 2 6 16 21 23 27 2 6 16 21 23 27 7 22 15 25 22 25 7 22 15 25 22 25 6 1 2 7 1 2 6 1 2 7 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.2841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1565 170.4421 170.9218 173.0871 172.5533 189.9566 173.2379 189.7094 184.3766 175.7098 188.0181 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 3 3 12 12 26 26 2 3 26 2 3 12 15 15 13 13 13 10 10 10 12 12 12 5 5 5 14 14 14 18 18 18 27 27 27 2 11 2 8 7 7 7 12 16 10 16 9 9 9 7 7 7 5 23 13 13 13 6 6 18 18 10 10 14 14 20 20 21 27 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 14 14 14 17 17 17 17 19 19 19 19 19 19 25 25 7 7 7 7 7 7 12 12 12 26 26 26 13 13 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 8 8 11 11 15 15 15 10 10 12 12 19 19 19 22 22 22 14 14 19 19 19 25 25 25 25 25 25 25 25 25 25 26 26 8 11 8 11 8 11 9 9 9 25 25 25 14 23 4 8 16 4 5 8 4 5 8 6 11 24 6 11 24 11 23 24 11 23 24 15 15 22 22 4 5 16 19 19 1 1 14 20 21 6 23 24 19 19 10 20 21 21 26 21 26 26 27 26 27 26 27 1 1 121.1678 -126.7845 -9.1345 102.9133 -101.7283 10.3195 -34.3711 -152.973 73.3877 58.0796 -176.914 -42.2649 -63.7227 56.2178 176.8713 -42.0708 57.8538 -124.0568 9.0232 99.2435 127.265 -99.655 -9.4346 -127.9806 -24.5688 100.2437 -14.6964 88.7154 -146.4721 77.882 176.117 -62.4619 -54.4168 43.8182 165.2392 40.5496 -79.1703 -67.0743 47.3 -161.1343 58.7621 -39.2874 55.2956 -56.4803 -69.7447 42.6225 49.7986 -174.7045 -57.2593 92.8421 -17.3368 -130.4194 49.2807 -67.3028 -39.0361 -174.5764 60.8842 -49.8086 63.1731 -172.2069 -59.2252 14.443 128.2464 -79.7733 34.0302 143.5386 -102.6579 24.1597 -96.1506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00030 0.00035 0.00047 0.00061 0.00066 0.00082 0.00108 0.00242 0.00264 0.00293 0.00335 0.00356 0.00433 0.00469 0.00529 0.00595 0.00634 0.00689 0.00711 0.00753 0.00867 0.00914 0.00965 0.01041 0.01079 0.01121 0.01160 0.01203 0.01305 0.01363 0.01432 0.01484 0.01531 0.01586 0.01612 0.01674 0.01828 0.01858 0.01981 0.02086 0.02196 0.02476 0.02571 0.02650 0.02743 0.02838 0.02888 0.03081 0.03246 0.03759 0.04383 0.05293 0.05778 0.05833 0.05884 0.06611 0.34013 0.34304 0.37602 0.38846 0.40760 0.43154 0.43880 0.45497 0.45774 0.46611 0.47210 0.47636 0.48767 0.53926 0.54101 0.54124 0.54181 0.54344 Angle between quadratic step and forces= 73.10 degrees. 1 2 3 0.00110822 0.00000331 0.00000000 0.00001086 0.00000215 0.00000215 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 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 1.88223 1.81730 3.60358 3.53927 3.16952 1.81694 1.84237 3.56626 1.85166 3.39297 1.84255 1.84190 3.58265 1.84432 1.84211 3.14572 3.56398 3.58846 1.84783 3.08663 3.48702 1.88567 1.81595 3.39516 1.81738 1.89425 3.08297 1.89482 1.81826 1.84206 1.85013 1.86878 1.73540 1.87194 2.17985 2.15466 1.59631 2.81021 1.84037 1.97604 1.82838 2.78277 1.82351 1.86122 1.84684 2.79116 2.84874 2.76982 1.83053 1.87690 1.96334 2.89574 2.21467 2.24094 1.87716 1.57239 1.70894 1.74212 1.86255 1.87653 2.14698 1.62917 2.16374 1.72002 2.16260 1.85554 1.87014 1.79194 1.89273 2.07231 1.65707 2.13912 1.85753 1.86797 1.96714 1.84304 2.86538 3.12910 2.98725 2.97478 2.98315 3.02094 3.01162 3.31537 3.02357 3.31105 3.21798 3.06672 3.28153 2.11478 -2.21281 -0.15943 1.79618 -1.77549 0.18011 -0.59989 -2.66988 1.28086 1.01368 -3.08773 -0.73766 -1.11217 0.98119 3.08699 -0.73427 1.00974 -2.16520 0.15748 1.73213 2.22119 -1.73931 -0.16467 -2.23368 -0.42881 1.74958 -0.25650 1.54838 -2.55642 1.35930 3.07382 -1.09017 -0.94975 0.76477 2.88397 0.70772 -1.38178 -1.17067 0.82554 -2.81232 1.02559 -0.68569 0.96509 -0.98577 -1.21727 0.74390 0.86915 -3.04917 -0.99936 1.62040 -0.30258 -2.27625 0.86011 -1.17466 -0.68131 -3.04693 1.06263 -0.86932 1.10258 -3.00558 -1.03367 0.25208 2.23832 -1.39231 0.59394 2.50522 -1.79172 0.42167 -1.67814 0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00056 0.00086 -0.00096 -0.00002 -0.00014 0.00174 -0.00007 0.00119 0.00008 -0.00009 -0.00152 -0.00014 0.00003 -0.00109 0.00203 0.00182 -0.00005 0.00088 0.00042 0.00010 0.00000 -0.00007 -0.00002 -0.00017 0.00073 -0.00021 -0.00004 -0.00008 0.00003 0.00039 -0.00011 -0.00001 -0.00153 0.00060 0.00060 -0.00220 -0.00017 -0.00045 0.00020 0.00284 0.00028 -0.00009 -0.00007 -0.00051 -0.00065 0.00040 0.00051 0.00058 -0.00051 0.00111 0.00221 -0.00182 0.00014 -0.00087 0.00099 -0.00046 -0.00009 -0.00028 -0.00036 0.00009 0.00077 -0.00020 -0.00110 0.00045 0.00016 -0.00182 -0.00001 0.00079 0.00037 0.00039 0.00026 0.00019 -0.00048 0.00002 -0.00015 -0.00118 0.00031 -0.00012 -0.00035 -0.00074 0.00054 0.00098 0.00066 -0.00030 -0.00041 0.00046 -0.00015 0.00059 0.00030 0.00214 0.00185 0.00170 0.00142 -0.00207 -0.00162 -0.00198 0.00251 0.00357 0.00243 0.00308 0.00303 0.00024 -0.00158 -0.00215 -0.00401 -0.00038 -0.00118 -0.00427 -0.00065 -0.00145 -0.00092 -0.00284 -0.00218 -0.00036 -0.00229 -0.00162 0.00008 -0.00003 0.00103 0.00080 0.00069 0.00175 -0.00553 -0.00503 -0.01314 -0.01344 0.00789 0.00719 0.00635 0.00071 0.00070 0.00144 0.00143 -0.00094 -0.00182 -0.00139 0.01134 0.01157 0.01083 -0.00106 -0.00179 0.00173 0.00138 0.00160 -0.00007 0.00013 0.00047 0.00068 0.00043 0.00027 0.00037 0.00021 0.00143 0.00127 -0.00212 -0.00168 0.00009 -0.00002 -0.00056 0.00086 -0.00096 -0.00002 -0.00014 0.00174 -0.00007 0.00119 0.00007 -0.00009 -0.00152 -0.00014 0.00003 -0.00109 0.00203 0.00182 -0.00005 0.00088 0.00042 0.00010 0.00000 -0.00007 -0.00002 -0.00017 0.00073 -0.00021 -0.00004 -0.00008 0.00003 0.00039 -0.00011 -0.00001 -0.00153 0.00060 0.00060 -0.00220 -0.00018 -0.00046 0.00021 0.00284 0.00028 -0.00009 -0.00006 -0.00050 -0.00065 0.00040 0.00051 0.00057 -0.00051 0.00110 0.00221 -0.00182 0.00014 -0.00087 0.00099 -0.00047 -0.00009 -0.00028 -0.00036 0.00009 0.00077 -0.00020 -0.00110 0.00045 0.00016 -0.00182 -0.00001 0.00079 0.00036 0.00039 0.00026 0.00019 -0.00048 0.00002 -0.00014 -0.00118 0.00031 -0.00012 -0.00035 -0.00074 0.00054 0.00098 0.00066 -0.00030 -0.00041 0.00046 -0.00015 0.00058 0.00030 0.00213 0.00185 0.00170 0.00142 -0.00207 -0.00163 -0.00199 0.00251 0.00357 0.00243 0.00308 0.00303 0.00025 -0.00158 -0.00215 -0.00400 -0.00037 -0.00118 -0.00427 -0.00064 -0.00145 -0.00092 -0.00285 -0.00218 -0.00036 -0.00229 -0.00162 0.00008 -0.00003 0.00103 0.00080 0.00069 0.00175 -0.00553 -0.00502 -0.01313 -0.01344 0.00790 0.00719 0.00635 0.00071 0.00070 0.00144 0.00143 -0.00094 -0.00182 -0.00139 0.01133 0.01156 0.01083 -0.00106 -0.00179 0.00173 0.00138 0.00160 -0.00007 0.00013 0.00047 0.00068 0.00043 0.00027 0.00037 0.00021 0.00143 0.00127 -0.00212 -0.00168 1.88233 1.81727 3.60302 3.54013 3.16856 1.81692 1.84223 3.56800 1.85159 3.39416 1.84263 1.84180 3.58112 1.84418 1.84215 3.14463 3.56601 3.59028 1.84778 3.08751 3.48744 1.88577 1.81595 3.39509 1.81736 1.89408 3.08369 1.89461 1.81822 1.84198 1.85016 1.86917 1.73529 1.87192 2.17832 2.15525 1.59691 2.80801 1.84020 1.97559 1.82859 2.78561 1.82379 1.86113 1.84678 2.79066 2.84809 2.77021 1.83104 1.87748 1.96283 2.89685 2.21688 2.23911 1.87730 1.57152 1.70993 1.74166 1.86246 1.87625 2.14662 1.62926 2.16451 1.71982 2.16150 1.85599 1.87030 1.79012 1.89272 2.07311 1.65744 2.13951 1.85779 1.86817 1.96666 1.84306 2.86524 3.12792 2.98755 2.97466 2.98280 3.02020 3.01216 3.31635 3.02423 3.31075 3.21757 3.06717 3.28138 2.11536 -2.21251 -0.15730 1.79802 -1.77379 0.18152 -0.60196 -2.67151 1.27887 1.01619 -3.08417 -0.73523 -1.10909 0.98422 3.08724 -0.73585 1.00759 -2.16921 0.15711 1.73095 2.21692 -1.73995 -0.16611 -2.23460 -0.43165 1.74740 -0.25686 1.54609 -2.55804 1.35938 3.07379 -1.08914 -0.94895 0.76546 2.88572 0.70219 -1.38681 -1.18380 0.81210 -2.80442 1.03278 -0.67934 0.96580 -0.98507 -1.21583 0.74533 0.86821 -3.05099 -1.00075 1.63174 -0.29102 -2.26542 0.85905 -1.17645 -0.67958 -3.04555 1.06422 -0.86939 1.10271 -3.00511 -1.03300 0.25251 2.23860 -1.39194 0.59415 2.50665 -1.79045 0.41954 -1.67982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.005918 0.001108 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.794711e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.5833868426 27 27 27 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) -0.0258266569 0.000000 0.996035 0.000000 0.961671 1.574590 0.000000 4.721912 4.212421 5.354123 0.000000 4.427566 3.922037 5.322008 2.581548 0.000000 4.285747 3.870310 4.941748 6.217938 4.218181 0.000000 2.664742 1.677236 3.156785 3.574071 3.303737 3.688292 0.000000 3.027132 2.152880 3.613504 2.604423 2.677147 4.222075 0.975036 0.000000 2.837325 3.063830 3.545478 3.185593 3.296852 5.541495 3.816160 3.364033 0.000000 3.145235 3.407333 3.964881 3.663905 3.086442 5.168455 4.147318 3.757732 0.975973 0.000000 3.173171 2.247701 3.763845 3.983621 3.084290 2.885379 0.974691 1.544315 4.272154 4.400149 0.000000 1.906930 2.291494 2.580589 3.666932 3.689763 5.165236 3.378785 3.154933 0.974805 1.542242 3.904434 0.000000 4.668153 4.213397 5.599699 3.556088 0.974938 3.642580 3.684875 3.272608 3.797337 3.367029 3.241429 4.113205 0.000000 4.382008 4.132014 5.341837 3.905508 1.548011 3.693989 4.001904 3.653533 3.343443 2.714392 3.651119 3.683202 0.977831 0.000000 3.942409 3.411879 4.656122 0.961483 1.887185 5.292842 2.829585 1.895854 2.645348 3.026984 3.175918 3.019335 2.826932 3.133674 0.000000 3.418387 3.125485 4.146870 1.580780 2.252956 5.378615 3.071937 2.288020 1.664644 2.157319 3.513162 2.146121 3.070119 3.059674 0.997852 0.000000 4.361937 4.149459 4.951706 6.901662 4.912941 0.979856 4.318529 4.905060 5.798574 5.363656 3.634242 5.349398 4.308880 4.164218 5.952209 5.899668 0.000000 4.713764 4.478827 5.151781 7.540026 5.693137 1.557315 4.627592 5.343486 6.498095 6.145808 3.962470 5.954360 5.144591 5.069230 6.600178 6.579969 0.960960 0.000000 3.977611 4.166208 4.887508 4.808607 3.105745 4.291481 4.739812 4.527544 2.822593 1.885979 4.599700 3.092026 2.803799 1.845252 4.042664 3.495250 4.369350 5.275002 0.000000 4.802638 5.075946 5.673625 5.583105 3.870786 4.933874 5.698621 5.481503 3.526534 2.551258 5.530501 3.859805 3.487408 2.511934 4.882783 4.314158 4.904190 5.821259 0.961716 0.000000 3.439696 3.712368 4.311141 5.263002 3.555091 3.696746 4.482070 4.477416 3.073744 2.263587 4.314475 3.021583 3.196339 2.334294 4.406965 3.859513 3.618067 4.478195 1.002393 1.580589 0.000000 4.446613 3.734749 5.177326 4.929301 3.029626 1.795482 2.846069 3.120436 5.166469 4.940325 1.898933 4.975970 2.629811 3.133510 4.100758 4.480242 2.763400 3.250863 4.396352 5.171776 4.148156 0.000000 4.423248 3.790875 5.262992 4.334842 2.139666 2.316980 3.009697 2.997939 4.581357 4.271718 2.222495 4.560084 1.633373 2.201369 3.508918 3.864438 3.179189 3.866293 3.669433 4.428657 3.615256 1.002695 0.000000 5.362633 4.597573 6.061116 5.363588 3.502801 2.410527 3.500728 3.716289 5.998268 5.779470 2.549218 5.864422 3.088982 3.748545 4.632419 5.152490 3.378078 3.748266 5.186560 5.912627 5.011596 0.962181 1.573820 0.000000 2.823273 3.218125 3.507378 6.069545 4.529119 3.144848 4.273756 4.609939 3.824452 3.313816 4.110105 3.336266 4.189434 3.550075 5.147899 4.640853 2.764582 3.411083 2.624331 3.127014 1.631435 4.126999 3.978373 5.044372 0.000000 1.872900 2.367800 2.533434 5.635455 4.462304 3.366256 3.646179 4.033122 3.383500 3.114189 3.668351 2.706725 4.316611 3.785202 4.732502 4.197892 3.130361 3.642973 3.002895 3.664465 2.131459 4.128027 4.049634 5.081961 0.974778 0.000000 3.239535 3.399649 3.894026 6.350375 4.593463 2.290809 4.180064 4.635850 4.509175 4.019265 3.823029 4.019641 4.131778 3.643440 5.396348 5.053458 1.796643 2.456148 3.144120 3.662868 2.203034 3.556805 3.581468 4.419957 0.979048 1.556266 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4072,-1.2595,2.0458;.3383,-.2659,2.0543;.4419,-1.5479,2.9626;3.3518,1.7528,-.0877;1.1403,1.4439,-1.3831;-2.7826,.741,-.0013;.354,1.3956,1.8253;1.1491,1.5765,1.2907;2.3777,-1.2788,.0044;1.8113,-1.5032,-.758;-.3889,1.7156,1.2816;1.822,-1.4638,.7837;.3014,1.2981,-1.8579;.2757,.3365,-2.0331;2.4732,1.3643,-.0495;2.5833,.3729,-.0243;-3.2975,-.0903,.0623;-3.9404,.0358,.7653;.3284,-1.5048,-1.9234;.2413,-2.0901,-2.6815;-.3791,-1.768,-1.2639;-1.5677,2.0523,-.1686;-.9103,1.7872,-.8777;-1.8703,2.9371,-.3953;-1.3648,-2.0662,.0014;-.8503,-1.8931,.811;-2.128,-1.4539,.0385; 0.8086703 0.6561050 0.5908505 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= 306 RedAO= T EigKep= 3.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292134421731 -688.292134422 1 6.860734330404e+02 -2.855410899105e+03 8.674877714575e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.93D+01 1.37D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.65D+00 1.80D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.53D-02 1.85D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.45D-05 1.21D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 6.24D-08 2.60D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 4.31D-11 6.49D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.60D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 460 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.576 0.073 79.902 -1.431 -0.209 76.796 94.455 0.347 93.846 -1.879 -0.082 92.168 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4237.800S Thu Sep 29 20:25:10 2022 -19.14109 -19.13833 -19.13787 -19.13343 -19.12796 -19.12012 -19.11828 -19.11818 -19.10975 -1.03734 -1.03084 -1.02640 -1.02418 -1.01682 -1.00689 -1.00479 -0.99943 -0.99286 -0.55812 -0.55492 -0.55307 -0.54943 -0.54339 -0.53021 -0.52944 -0.52798 -0.52432 -0.45225 -0.43809 -0.42398 -0.41723 -0.40481 -0.39203 -0.38802 -0.38317 -0.36085 -0.33862 -0.33616 -0.33485 -0.33177 -0.32299 -0.32149 -0.31716 -0.31656 -0.31077 -0.00626 0.02236 0.02966 0.03342 0.04802 0.08569 0.08864 0.09520 0.09686 0.10486 0.10933 0.12407 0.13640 0.14112 0.14816 0.15095 0.15559 0.16078 0.17086 0.17399 0.18052 0.19898 0.20186 0.20912 0.21340 0.21993 0.22731 0.23131 0.23427 0.23769 0.24705 0.25236 0.25513 0.25772 0.26536 0.26765 0.27031 0.27602 0.28533 0.28835 0.29043 0.29849 0.30138 0.30334 0.31968 0.32528 0.33870 0.40095 0.41910 0.43750 0.44426 0.45558 0.46889 0.47643 0.50094 0.52198 0.52642 0.53722 0.55312 0.56148 0.56624 0.57383 0.57852 0.59587 0.59871 0.60409 0.61912 0.62450 0.64837 0.65162 0.66407 0.66753 0.92163 0.93311 0.94105 0.95949 0.96556 0.97005 0.97764 0.98985 1.00253 1.00830 1.02056 1.02616 1.03873 1.04282 1.04622 1.04750 1.05725 1.06565 1.07082 1.08036 1.08480 1.10168 1.10525 1.11066 1.11404 1.12275 1.16590 1.21078 1.23917 1.25448 1.26911 1.27604 1.27977 1.29835 1.30762 1.32373 1.32648 1.34212 1.36038 1.36625 1.37666 1.39314 1.39942 1.41895 1.43146 1.44844 1.46314 1.48228 1.49142 1.50017 1.50516 1.53003 1.54808 1.55587 1.57438 1.58358 1.60031 1.62036 1.62518 1.64846 1.69763 1.71211 1.72410 1.73744 1.74812 1.75725 1.77537 1.79102 1.80401 1.81005 1.83415 1.84184 2.01173 2.02270 2.03213 2.03908 2.04324 2.17044 2.19419 2.23131 2.25332 2.28165 2.29963 2.31555 2.32371 2.33615 2.37780 2.38510 2.39609 2.42991 2.47568 2.49590 2.51482 2.52299 2.53446 2.62517 2.64066 2.64130 2.67516 2.68062 2.71063 2.72674 2.75006 2.77068 2.79079 2.83161 2.85018 2.88978 3.05169 3.06884 3.07166 3.07635 3.10178 3.11523 3.12091 3.12808 3.13868 3.14301 3.15117 3.15346 3.15861 3.16370 3.19343 3.20857 3.21506 3.22846 3.29914 3.30126 3.30832 3.31158 3.31673 3.33627 3.34514 3.35509 3.37250 3.65406 3.66861 3.68081 3.69450 3.71603 3.74418 3.75981 3.76361 3.77569 3.89152 3.89614 3.90606 3.91325 3.91966 3.92272 3.93202 3.94014 3.94478 4.97599 4.99833 5.00021 5.00688 5.01408 5.02118 5.03357 5.04004 5.06612 5.37664 5.38796 5.39367 5.40026 5.41675 5.44284 5.45911 5.48652 5.50072 5.64721 5.65748 5.66690 5.66892 5.67499 5.68162 5.70409 5.73249 5.73973 49.87169 49.90263 49.90943 49.91582 49.91896 49.92591 49.93971 49.95798 49.96322 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 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 -0.760639 0.408853 0.303221 0.312967 0.336697 0.381266 -0.643004 0.339411 -0.628074 0.339846 0.350148 0.340717 -0.648443 0.371904 -0.772116 0.405600 -0.669930 0.269414 -0.774449 0.306655 0.406570 -0.737416 0.405680 0.293298 -0.691492 0.349293 0.404019 -0.00000 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 -0.048565 0.046556 0.052489 0.060158 -0.053548 -0.019249 -0.061224 -0.038438 0.061820 -0.00000 -8.63651271e-02 6.35804905e-01 3.94005785e-01 8.25756506e+01 7.25963592e-02 7.99021585e+01 -1.43072919e+00 -2.08689815e-01 7.67956406e+01 -4.2377 -0.0009 -0.0007 -0.0002 1.3855 2.8568 47.4505 62.9824 72.8997 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4473 62.9820 72.8992 76.2106 79.3227 82.7706 85.0271 121.3485 175.6157 178.3047 179.7297 187.5158 196.8541 212.3121 221.4479 226.7373 231.3330 248.5173 295.2416 301.3254 309.5715 319.3838 331.7722 337.0724 343.8176 355.4353 428.4476 462.2189 496.4811 498.9565 518.8597 551.5745 590.6003 598.4387 620.7691 662.9519 696.9929 708.8703 730.2911 760.0360 782.8936 804.1947 851.7179 902.8463 1013.7786 1064.9153 1091.6855 1123.1812 1638.5080 1644.1576 1651.4751 1655.9280 1673.4178 1696.0081 1703.5754 1716.7354 1737.8082 3063.9204 3110.3165 3162.6271 3220.5647 3504.0728 3558.0890 3565.4747 3602.5624 3609.5324 3622.1816 3633.5770 3660.3668 3666.9128 3873.2608 3879.7622 3881.0660 3883.2440 3891.5981 4.6612 5.6348 6.1159 6.8807 6.5681 6.5097 6.6006 7.9207 5.3030 4.8446 5.5075 4.3586 4.8244 1.7224 3.9082 2.8215 5.4065 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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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4659,1.6585,1.027;1.1235,.8797,1.5449;2.1169,2.1008,1.5796;-3.0507,.8026,2.106;-2.2053,-.6563,.1512;1.6043,-2.3009,-.6073;.3126,-.3947,2.274;-.6303,-.1473,2.2553;-1.1229,2.4576,.1844;-1.1118,2.0948,-.7216;.3619,-1.2237,1.7637;-.1928,2.4194,.4736;-1.8631,-1.1848,-.5931;-1.5705,-.5269,-1.2547;-2.2714,.5446,1.6055;-1.9375,1.3555,1.1293;2.3259,-1.995,-1.1953;3.1455,-2.3363,-.8276;-.808,.8972,-2.1465;-.979,1.1059,-3.0696;.184,.7942,-2.0456;.1491,-2.5445,.416;-.6289,-2.0922,-.0261;-.1337,-3.4431,.6116;1.7505,.6778,-1.6051;1.8241,1.0565,-.7099;2.0524,-.25,-1.5241; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-solo CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.5833868426 27 27 27 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) -0.0258266569 0.000000 0.996035 0.000000 0.961671 1.574590 0.000000 4.721912 4.212421 5.354123 0.000000 4.427566 3.922037 5.322008 2.581548 0.000000 4.285747 3.870310 4.941748 6.217938 4.218181 0.000000 2.664742 1.677236 3.156785 3.574071 3.303737 3.688292 0.000000 3.027132 2.152880 3.613504 2.604423 2.677147 4.222075 0.975036 0.000000 2.837325 3.063830 3.545478 3.185593 3.296852 5.541495 3.816160 3.364033 0.000000 3.145235 3.407333 3.964881 3.663905 3.086442 5.168455 4.147318 3.757732 0.975973 0.000000 3.173171 2.247701 3.763845 3.983621 3.084290 2.885379 0.974691 1.544315 4.272154 4.400149 0.000000 1.906930 2.291494 2.580589 3.666932 3.689763 5.165236 3.378785 3.154933 0.974805 1.542242 3.904434 0.000000 4.668153 4.213397 5.599699 3.556088 0.974938 3.642580 3.684875 3.272608 3.797337 3.367029 3.241429 4.113205 0.000000 4.382008 4.132014 5.341837 3.905508 1.548011 3.693989 4.001904 3.653533 3.343443 2.714392 3.651119 3.683202 0.977831 0.000000 3.942409 3.411879 4.656122 0.961483 1.887185 5.292842 2.829585 1.895854 2.645348 3.026984 3.175918 3.019335 2.826932 3.133674 0.000000 3.418387 3.125485 4.146870 1.580780 2.252956 5.378615 3.071937 2.288020 1.664644 2.157319 3.513162 2.146121 3.070119 3.059674 0.997852 0.000000 4.361937 4.149459 4.951706 6.901662 4.912941 0.979856 4.318529 4.905060 5.798574 5.363656 3.634242 5.349398 4.308880 4.164218 5.952209 5.899668 0.000000 4.713764 4.478827 5.151781 7.540026 5.693137 1.557315 4.627592 5.343486 6.498095 6.145808 3.962470 5.954360 5.144591 5.069230 6.600178 6.579969 0.960960 0.000000 3.977611 4.166208 4.887508 4.808607 3.105745 4.291481 4.739812 4.527544 2.822593 1.885979 4.599700 3.092026 2.803799 1.845252 4.042664 3.495250 4.369350 5.275002 0.000000 4.802638 5.075946 5.673625 5.583105 3.870786 4.933874 5.698621 5.481503 3.526534 2.551258 5.530501 3.859805 3.487408 2.511934 4.882783 4.314158 4.904190 5.821259 0.961716 0.000000 3.439696 3.712368 4.311141 5.263002 3.555091 3.696746 4.482070 4.477416 3.073744 2.263587 4.314475 3.021583 3.196339 2.334294 4.406965 3.859513 3.618067 4.478195 1.002393 1.580589 0.000000 4.446613 3.734749 5.177326 4.929301 3.029626 1.795482 2.846069 3.120436 5.166469 4.940325 1.898933 4.975970 2.629811 3.133510 4.100758 4.480242 2.763400 3.250863 4.396352 5.171776 4.148156 0.000000 4.423248 3.790875 5.262992 4.334842 2.139666 2.316980 3.009697 2.997939 4.581357 4.271718 2.222495 4.560084 1.633373 2.201369 3.508918 3.864438 3.179189 3.866293 3.669433 4.428657 3.615256 1.002695 0.000000 5.362633 4.597573 6.061116 5.363588 3.502801 2.410527 3.500728 3.716289 5.998268 5.779470 2.549218 5.864422 3.088982 3.748545 4.632419 5.152490 3.378078 3.748266 5.186560 5.912627 5.011596 0.962181 1.573820 0.000000 2.823273 3.218125 3.507378 6.069545 4.529119 3.144848 4.273756 4.609939 3.824452 3.313816 4.110105 3.336266 4.189434 3.550075 5.147899 4.640853 2.764582 3.411083 2.624331 3.127014 1.631435 4.126999 3.978373 5.044372 0.000000 1.872900 2.367800 2.533434 5.635455 4.462304 3.366256 3.646179 4.033122 3.383500 3.114189 3.668351 2.706725 4.316611 3.785202 4.732502 4.197892 3.130361 3.642973 3.002895 3.664465 2.131459 4.128027 4.049634 5.081961 0.974778 0.000000 3.239535 3.399649 3.894026 6.350375 4.593463 2.290809 4.180064 4.635850 4.509175 4.019265 3.823029 4.019641 4.131778 3.643440 5.396348 5.053458 1.796643 2.456148 3.144120 3.662868 2.203034 3.556805 3.581468 4.419957 0.979048 1.556266 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4072,-1.2595,2.0458;.3383,-.2659,2.0543;.4419,-1.5479,2.9626;3.3518,1.7528,-.0877;1.1403,1.4439,-1.3831;-2.7826,.741,-.0013;.354,1.3956,1.8253;1.1491,1.5765,1.2907;2.3777,-1.2788,.0044;1.8113,-1.5032,-.758;-.3889,1.7156,1.2816;1.822,-1.4638,.7837;.3014,1.2981,-1.8579;.2757,.3365,-2.0331;2.4732,1.3643,-.0495;2.5833,.3729,-.0243;-3.2975,-.0903,.0623;-3.9404,.0358,.7653;.3284,-1.5048,-1.9234;.2413,-2.0901,-2.6815;-.3791,-1.768,-1.2639;-1.5677,2.0523,-.1686;-.9103,1.7872,-.8777;-1.8703,2.9371,-.3953;-1.3648,-2.0662,.0014;-.8503,-1.8931,.811;-2.128,-1.4539,.0385; 0.8086703 0.6561050 0.5908505 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= 306 RedAO= T EigKep= 3.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292134421740 -688.292134422 1 6.860734294032e+02 -2.855410898477e+03 8.674877744660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT50.700S Thu Sep 29 20:25:17 2022 -19.14109 -19.13833 -19.13787 -19.13343 -19.12796 -19.12012 -19.11828 -19.11818 -19.10975 -1.03734 -1.03084 -1.02640 -1.02418 -1.01682 -1.00689 -1.00479 -0.99943 -0.99286 -0.55812 -0.55492 -0.55307 -0.54943 -0.54339 -0.53021 -0.52944 -0.52798 -0.52432 -0.45225 -0.43809 -0.42398 -0.41723 -0.40481 -0.39203 -0.38802 -0.38317 -0.36085 -0.33862 -0.33616 -0.33485 -0.33177 -0.32299 -0.32149 -0.31716 -0.31656 -0.31077 -0.00626 0.02236 0.02966 0.03342 0.04802 0.08569 0.08864 0.09520 0.09686 0.10486 0.10933 0.12407 0.13640 0.14112 0.14816 0.15095 0.15559 0.16078 0.17086 0.17399 0.18052 0.19898 0.20186 0.20912 0.21340 0.21993 0.22731 0.23131 0.23427 0.23769 0.24705 0.25236 0.25513 0.25772 0.26536 0.26765 0.27031 0.27602 0.28533 0.28835 0.29043 0.29849 0.30138 0.30334 0.31968 0.32528 0.33870 0.40095 0.41910 0.43750 0.44426 0.45558 0.46889 0.47643 0.50094 0.52198 0.52642 0.53722 0.55312 0.56148 0.56624 0.57383 0.57852 0.59587 0.59871 0.60409 0.61912 0.62450 0.64837 0.65162 0.66407 0.66753 0.92163 0.93311 0.94105 0.95949 0.96556 0.97005 0.97764 0.98985 1.00253 1.00830 1.02056 1.02616 1.03873 1.04282 1.04622 1.04750 1.05725 1.06565 1.07082 1.08036 1.08480 1.10168 1.10525 1.11066 1.11404 1.12275 1.16590 1.21078 1.23917 1.25448 1.26911 1.27604 1.27977 1.29835 1.30762 1.32373 1.32648 1.34212 1.36038 1.36625 1.37666 1.39314 1.39942 1.41895 1.43146 1.44844 1.46314 1.48228 1.49142 1.50017 1.50516 1.53003 1.54808 1.55587 1.57438 1.58358 1.60031 1.62036 1.62518 1.64846 1.69763 1.71211 1.72410 1.73744 1.74812 1.75725 1.77537 1.79102 1.80401 1.81005 1.83415 1.84184 2.01173 2.02270 2.03213 2.03908 2.04324 2.17044 2.19419 2.23131 2.25332 2.28165 2.29963 2.31555 2.32371 2.33615 2.37780 2.38510 2.39609 2.42991 2.47568 2.49590 2.51482 2.52299 2.53446 2.62517 2.64066 2.64130 2.67516 2.68062 2.71063 2.72674 2.75006 2.77068 2.79079 2.83161 2.85018 2.88978 3.05169 3.06884 3.07166 3.07635 3.10178 3.11523 3.12091 3.12808 3.13868 3.14301 3.15117 3.15346 3.15861 3.16370 3.19343 3.20857 3.21506 3.22846 3.29914 3.30126 3.30832 3.31158 3.31673 3.33627 3.34514 3.35509 3.37250 3.65406 3.66861 3.68081 3.69450 3.71604 3.74418 3.75981 3.76361 3.77569 3.89152 3.89614 3.90606 3.91325 3.91966 3.92272 3.93202 3.94014 3.94478 4.97599 4.99833 5.00021 5.00688 5.01408 5.02118 5.03357 5.04004 5.06612 5.37664 5.38796 5.39367 5.40026 5.41675 5.44284 5.45911 5.48652 5.50072 5.64721 5.65748 5.66690 5.66892 5.67499 5.68162 5.70409 5.73249 5.73973 49.87169 49.90263 49.90943 49.91582 49.91896 49.92591 49.93971 49.95798 49.96322 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 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 -0.760639 0.408853 0.303221 0.312967 0.336697 0.381266 -0.643003 0.339411 -0.628074 0.339845 0.350148 0.340717 -0.648443 0.371904 -0.772116 0.405600 -0.669930 0.269414 -0.774449 0.306655 0.406570 -0.737416 0.405680 0.293298 -0.691492 0.349293 0.404019 -0.00000 -0.2195 1.6161 1.0015 1.9138 -54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587 1.4052 -1.5848 0.1797 -1.8364 -4.3869 -0.4587 -5.2818 32.7181 9.8421 -3.7132 47.3704 20.2157 -1.3651 -45.0352 -10.8757 0.3368 -1010.3843 -801.7303 -577.6401 70.3405 -98.1399 -61.1502 -0.1814 3.7282 0.1990 -311.9572 -295.4323 -223.7172 -6.8994 7.7409 -16.5467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2921344 RMSD=1.228e-09 Dipole=0.0472577,-0.4376039,0.6109148 Quadrupole=2.5053425,0.24068,-2.7460224,-1.7023848,1.7164737,-1.0416246 PG=C01 [X(H18O9)] 0 1.465874006 1.6585438563 1.0270132206 0 1.1234558902 0.8796693723 1.5448845937 0 2.1168919863 2.1008211169 1.5796235649 0 -3.0507128016 0.802589506 2.1060138513 0 -2.2053197885 -0.6563325639 0.1512127059 0 1.6042714107 -2.3009491131 -0.6072725437 0 0.3126427878 -0.3947453887 2.2739732537 0 -0.6302793622 -0.1472695882 2.2553082157 0 -1.1229334065 2.4575989583 0.1843972987 0 -1.1118489117 2.0947941063 -0.7215674838 0 0.3619193377 -1.2237406554 1.7637179835 0 -0.1928101165 2.4194119398 0.4736324173 0 -1.8630772891 -1.1848463217 -0.5931315337 0 -1.5705003968 -0.5269100797 -1.2547001642 0 -2.271391618 0.5446158293 1.6054560166 0 -1.9375155793 1.3554891992 1.1293047299 0 2.3259010873 -1.9949832371 -1.1952809073 0 3.1455153998 -2.3362959626 -0.8276100268 0 -0.8080063832 0.8972472139 -2.1465153795 0 -0.9790223038 1.1058904239 -3.0696183012 0 0.1839551129 0.7941751177 -2.0456173373 0 0.1491445107 -2.544459583 0.4159884135 0 -0.6289072169 -2.092175036 -0.0261341212 0 -0.1336902573 -3.4430884629 0.6115986953 0 1.7504764947 0.6778136904 -1.6051038168 0 1.824149242 1.0565484947 -0.7099367654 0 2.0523996164 -0.2499863741 -1.5240818153 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4659,1.6585,1.027;1.1235,.8797,1.5449;2.1169,2.1008,1.5796;-3.0507,.8026,2.106;-2.2053,-.6563,.1512;1.6043,-2.3009,-.6073;.3126,-.3947,2.274;-.6303,-.1473,2.2553;-1.1229,2.4576,.1844;-1.1118,2.0948,-.7216;.3619,-1.2237,1.7637;-.1928,2.4194,.4736;-1.8631,-1.1848,-.5931;-1.5705,-.5269,-1.2547;-2.2714,.5446,1.6055;-1.9375,1.3555,1.1293;2.3259,-1.995,-1.1953;3.1455,-2.3363,-.8276;-.808,.8972,-2.1465;-.979,1.1059,-3.0696;.184,.7942,-2.0456;.1491,-2.5445,.416;-.6289,-2.0922,-.0261;-.1337,-3.4431,.6116;1.7505,.6778,-1.6051;1.8241,1.0565,-.7099;2.0524,-.25,-1.5241; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 613.5833868426 27 27 27 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) -0.0258266569 0.000000 0.996035 0.000000 0.961671 1.574590 0.000000 4.721912 4.212421 5.354123 0.000000 4.427566 3.922037 5.322008 2.581548 0.000000 4.285747 3.870310 4.941748 6.217938 4.218181 0.000000 2.664742 1.677236 3.156785 3.574071 3.303737 3.688292 0.000000 3.027132 2.152880 3.613504 2.604423 2.677147 4.222075 0.975036 0.000000 2.837325 3.063830 3.545478 3.185593 3.296852 5.541495 3.816160 3.364033 0.000000 3.145235 3.407333 3.964881 3.663905 3.086442 5.168455 4.147318 3.757732 0.975973 0.000000 3.173171 2.247701 3.763845 3.983621 3.084290 2.885379 0.974691 1.544315 4.272154 4.400149 0.000000 1.906930 2.291494 2.580589 3.666932 3.689763 5.165236 3.378785 3.154933 0.974805 1.542242 3.904434 0.000000 4.668153 4.213397 5.599699 3.556088 0.974938 3.642580 3.684875 3.272608 3.797337 3.367029 3.241429 4.113205 0.000000 4.382008 4.132014 5.341837 3.905508 1.548011 3.693989 4.001904 3.653533 3.343443 2.714392 3.651119 3.683202 0.977831 0.000000 3.942409 3.411879 4.656122 0.961483 1.887185 5.292842 2.829585 1.895854 2.645348 3.026984 3.175918 3.019335 2.826932 3.133674 0.000000 3.418387 3.125485 4.146870 1.580780 2.252956 5.378615 3.071937 2.288020 1.664644 2.157319 3.513162 2.146121 3.070119 3.059674 0.997852 0.000000 4.361937 4.149459 4.951706 6.901662 4.912941 0.979856 4.318529 4.905060 5.798574 5.363656 3.634242 5.349398 4.308880 4.164218 5.952209 5.899668 0.000000 4.713764 4.478827 5.151781 7.540026 5.693137 1.557315 4.627592 5.343486 6.498095 6.145808 3.962470 5.954360 5.144591 5.069230 6.600178 6.579969 0.960960 0.000000 3.977611 4.166208 4.887508 4.808607 3.105745 4.291481 4.739812 4.527544 2.822593 1.885979 4.599700 3.092026 2.803799 1.845252 4.042664 3.495250 4.369350 5.275002 0.000000 4.802638 5.075946 5.673625 5.583105 3.870786 4.933874 5.698621 5.481503 3.526534 2.551258 5.530501 3.859805 3.487408 2.511934 4.882783 4.314158 4.904190 5.821259 0.961716 0.000000 3.439696 3.712368 4.311141 5.263002 3.555091 3.696746 4.482070 4.477416 3.073744 2.263587 4.314475 3.021583 3.196339 2.334294 4.406965 3.859513 3.618067 4.478195 1.002393 1.580589 0.000000 4.446613 3.734749 5.177326 4.929301 3.029626 1.795482 2.846069 3.120436 5.166469 4.940325 1.898933 4.975970 2.629811 3.133510 4.100758 4.480242 2.763400 3.250863 4.396352 5.171776 4.148156 0.000000 4.423248 3.790875 5.262992 4.334842 2.139666 2.316980 3.009697 2.997939 4.581357 4.271718 2.222495 4.560084 1.633373 2.201369 3.508918 3.864438 3.179189 3.866293 3.669433 4.428657 3.615256 1.002695 0.000000 5.362633 4.597573 6.061116 5.363588 3.502801 2.410527 3.500728 3.716289 5.998268 5.779470 2.549218 5.864422 3.088982 3.748545 4.632419 5.152490 3.378078 3.748266 5.186560 5.912627 5.011596 0.962181 1.573820 0.000000 2.823273 3.218125 3.507378 6.069545 4.529119 3.144848 4.273756 4.609939 3.824452 3.313816 4.110105 3.336266 4.189434 3.550075 5.147899 4.640853 2.764582 3.411083 2.624331 3.127014 1.631435 4.126999 3.978373 5.044372 0.000000 1.872900 2.367800 2.533434 5.635455 4.462304 3.366256 3.646179 4.033122 3.383500 3.114189 3.668351 2.706725 4.316611 3.785202 4.732502 4.197892 3.130361 3.642973 3.002895 3.664465 2.131459 4.128027 4.049634 5.081961 0.974778 0.000000 3.239535 3.399649 3.894026 6.350375 4.593463 2.290809 4.180064 4.635850 4.509175 4.019265 3.823029 4.019641 4.131778 3.643440 5.396348 5.053458 1.796643 2.456148 3.144120 3.662868 2.203034 3.556805 3.581468 4.419957 0.979048 1.556266 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4072,-1.2595,2.0458;.3383,-.2659,2.0543;.4419,-1.5479,2.9626;3.3518,1.7528,-.0877;1.1403,1.4439,-1.3831;-2.7826,.741,-.0013;.354,1.3956,1.8253;1.1491,1.5765,1.2907;2.3777,-1.2788,.0044;1.8113,-1.5032,-.758;-.3889,1.7156,1.2816;1.822,-1.4638,.7837;.3014,1.2981,-1.8579;.2757,.3365,-2.0331;2.4732,1.3643,-.0495;2.5833,.3729,-.0243;-3.2975,-.0903,.0623;-3.9404,.0358,.7653;.3284,-1.5048,-1.9234;.2413,-2.0901,-2.6815;-.3791,-1.768,-1.2639;-1.5677,2.0523,-.1686;-.9103,1.7872,-.8777;-1.8703,2.9371,-.3953;-1.3648,-2.0662,.0014;-.8503,-1.8931,.811;-2.128,-1.4539,.0385; 0.8086703 0.6561050 0.5908505 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= 306 RedAO= T EigKep= 3.24D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.292134421740 -688.292134422 1 6.860734294032e+02 -2.855410898477e+03 8.674877744660e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4999 165.31 0.0329 0.000 45 46 0.69225 45 48 0.10809 -688.016518623 2 Singlet-A 7.6211 162.69 0.0374 0.000 42 46 0.11713 43 46 0.55288 44 46 -0.40044 3 Singlet-A 7.6511 162.05 0.0619 0.000 43 46 0.39283 44 46 0.55697 4 Singlet-A 7.6885 161.26 0.0349 0.000 41 46 -0.20838 41 47 0.12983 42 46 0.59821 42 47 -0.18252 43 46 -0.13469 5 Singlet-A 7.7677 159.62 0.0094 0.000 41 46 0.64175 42 46 0.23513 6 Singlet-A 7.9945 155.09 0.0543 0.000 38 46 0.12559 40 46 0.63532 40 49 -0.20190 7 Singlet-A 8.0073 154.84 0.0104 0.000 37 46 -0.11416 39 46 0.63426 39 48 0.13997 39 49 0.10344 8 Singlet-A 8.0438 154.14 0.0350 0.000 37 46 -0.19905 38 46 0.59780 38 47 0.17110 38 48 -0.13696 39 48 -0.11811 40 46 -0.12360 9 Singlet-A 8.0960 153.14 0.1175 0.000 37 46 0.60777 37 47 -0.16033 38 46 0.18667 39 46 0.11285 39 47 0.10064 10 Singlet-A 8.3580 148.34 0.0036 0.000 42 46 -0.10133 45 47 0.64932 45 49 -0.13642 45 50 -0.11925 11 Singlet-A 8.4574 146.60 0.0026 0.000 36 46 -0.10333 42 47 -0.14589 43 47 0.50495 44 47 -0.40521 12 Singlet-A 8.4846 146.13 0.0125 0.000 41 46 -0.12697 41 47 -0.21385 41 50 0.12065 42 46 0.19374 42 47 0.48293 42 50 -0.20502 43 47 0.19438 45 47 0.12197 45 48 0.13252 13 Singlet-A 8.5184 145.55 0.0063 0.000 45 48 0.34566 45 49 0.58058 14 Singlet-A 8.5325 145.31 0.0193 0.000 41 47 0.22411 43 47 0.39528 44 47 0.46928 44 48 -0.14498 15 Singlet-A 8.5803 144.50 0.0147 0.000 41 47 -0.14906 42 47 -0.19941 43 48 -0.13993 44 48 -0.21132 45 47 -0.13184 45 48 0.49833 45 49 -0.25363 16 Singlet-A 8.6108 143.99 0.0036 0.000 36 46 -0.12563 41 47 0.16876 43 48 0.44179 44 48 0.31998 45 48 0.22736 45 49 -0.20206 17 Singlet-A 8.6498 143.34 0.0034 0.000 41 47 -0.30467 42 47 -0.12407 43 48 0.40883 44 47 0.12532 44 48 -0.27624 44 49 0.21504 45 48 -0.13775 18 Singlet-A 8.6662 143.07 0.0019 0.000 36 46 0.10773 41 47 0.39739 42 47 0.17578 43 47 -0.11419 43 48 0.13243 44 47 -0.21993 44 48 -0.38063 19 Singlet-A 8.7234 142.13 0.0229 0.000 40 49 0.20552 41 47 0.13633 41 48 -0.22770 42 48 -0.18682 44 49 0.51651 20 Singlet-A 8.7420 141.83 0.0145 0.000 40 46 0.15145 40 47 -0.14852 40 49 0.35833 41 49 0.12531 42 48 -0.11388 42 49 0.18758 43 49 -0.32095 44 49 -0.30838 PT3767.900S Thu Sep 29 20:33:09 2022 -19.14109 -19.13833 -19.13787 -19.13343 -19.12796 -19.12012 -19.11828 -19.11818 -19.10975 -1.03734 -1.03084 -1.02640 -1.02418 -1.01682 -1.00689 -1.00479 -0.99943 -0.99286 -0.55812 -0.55492 -0.55307 -0.54943 -0.54339 -0.53021 -0.52944 -0.52798 -0.52432 -0.45225 -0.43809 -0.42398 -0.41723 -0.40481 -0.39203 -0.38802 -0.38317 -0.36085 -0.33862 -0.33616 -0.33485 -0.33177 -0.32299 -0.32149 -0.31716 -0.31656 -0.31077 -0.00626 0.02236 0.02966 0.03342 0.04802 0.08569 0.08864 0.09520 0.09686 0.10486 0.10933 0.12407 0.13640 0.14112 0.14816 0.15095 0.15559 0.16078 0.17086 0.17399 0.18052 0.19898 0.20186 0.20912 0.21340 0.21993 0.22731 0.23131 0.23427 0.23769 0.24705 0.25236 0.25513 0.25772 0.26536 0.26765 0.27031 0.27602 0.28533 0.28835 0.29043 0.29849 0.30138 0.30334 0.31968 0.32528 0.33870 0.40095 0.41910 0.43750 0.44426 0.45558 0.46889 0.47643 0.50094 0.52198 0.52642 0.53722 0.55312 0.56148 0.56624 0.57383 0.57852 0.59587 0.59871 0.60409 0.61912 0.62450 0.64837 0.65162 0.66407 0.66753 0.92163 0.93311 0.94105 0.95949 0.96556 0.97005 0.97764 0.98985 1.00253 1.00830 1.02056 1.02616 1.03873 1.04282 1.04622 1.04750 1.05725 1.06565 1.07082 1.08036 1.08480 1.10168 1.10525 1.11066 1.11404 1.12275 1.16590 1.21078 1.23917 1.25448 1.26911 1.27604 1.27977 1.29835 1.30762 1.32373 1.32648 1.34212 1.36038 1.36625 1.37666 1.39314 1.39942 1.41895 1.43146 1.44844 1.46314 1.48228 1.49142 1.50017 1.50516 1.53003 1.54808 1.55587 1.57438 1.58358 1.60031 1.62036 1.62518 1.64846 1.69763 1.71211 1.72410 1.73744 1.74812 1.75725 1.77537 1.79102 1.80401 1.81005 1.83415 1.84184 2.01173 2.02270 2.03213 2.03908 2.04324 2.17044 2.19419 2.23131 2.25332 2.28165 2.29963 2.31555 2.32371 2.33615 2.37780 2.38510 2.39609 2.42991 2.47568 2.49590 2.51482 2.52299 2.53446 2.62517 2.64066 2.64130 2.67516 2.68062 2.71063 2.72674 2.75006 2.77068 2.79079 2.83161 2.85018 2.88978 3.05169 3.06884 3.07166 3.07635 3.10178 3.11523 3.12091 3.12808 3.13868 3.14301 3.15117 3.15346 3.15861 3.16370 3.19343 3.20857 3.21506 3.22846 3.29914 3.30126 3.30832 3.31158 3.31673 3.33627 3.34514 3.35509 3.37250 3.65406 3.66861 3.68081 3.69450 3.71604 3.74418 3.75981 3.76361 3.77569 3.89152 3.89614 3.90606 3.91325 3.91966 3.92272 3.93202 3.94014 3.94478 4.97599 4.99833 5.00021 5.00688 5.01408 5.02118 5.03357 5.04004 5.06612 5.37664 5.38796 5.39367 5.40026 5.41675 5.44284 5.45911 5.48652 5.50072 5.64721 5.65748 5.66690 5.66892 5.67499 5.68162 5.70409 5.73249 5.73973 49.87169 49.90263 49.90943 49.91582 49.91896 49.92591 49.93971 49.95798 49.96322 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 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 -0.760639 0.408853 0.303221 0.312967 0.336697 0.381266 -0.643003 0.339411 -0.628074 0.339845 0.350148 0.340717 -0.648443 0.371904 -0.772116 0.405600 -0.669930 0.269414 -0.774449 0.306655 0.406570 -0.737416 0.405680 0.293298 -0.691492 0.349293 0.404019 -0.00000 -0.2195 1.6161 1.0015 1.9138 -54.8503 -57.8403 -56.0758 -1.8364 -4.3869 -0.4587 1.4052 -1.5848 0.1797 -1.8364 -4.3869 -0.4587 -5.2818 32.7181 9.8421 -3.7132 47.3704 20.2157 -1.3651 -45.0352 -10.8757 0.3368 -1010.3843 -801.7303 -577.6401 70.3405 -98.1399 -61.1502 -0.1814 3.7282 0.1990 -311.9572 -295.4323 -223.7172 -6.8994 7.7409 -16.5467 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2921344 RMSD=1.228e-09 PG=C01 [X(H18O9)] 0 1.465874006 1.6585438563 1.0270132206 0 1.1234558902 0.8796693723 1.5448845937 0 2.1168919863 2.1008211169 1.5796235649 0 -3.0507128016 0.802589506 2.1060138513 0 -2.2053197885 -0.6563325639 0.1512127059 0 1.6042714107 -2.3009491131 -0.6072725437 0 0.3126427878 -0.3947453887 2.2739732537 0 -0.6302793622 -0.1472695882 2.2553082157 0 -1.1229334065 2.4575989583 0.1843972987 0 -1.1118489117 2.0947941063 -0.7215674838 0 0.3619193377 -1.2237406554 1.7637179835 0 -0.1928101165 2.4194119398 0.4736324173 0 -1.8630772891 -1.1848463217 -0.5931315337 0 -1.5705003968 -0.5269100797 -1.2547001642 0 -2.271391618 0.5446158293 1.6054560166 0 -1.9375155793 1.3554891992 1.1293047299 0 2.3259010873 -1.9949832371 -1.1952809073 0 3.1455153998 -2.3362959626 -0.8276100268 0 -0.8080063832 0.8972472139 -2.1465153795 0 -0.9790223038 1.1058904239 -3.0696183012 0 0.1839551129 0.7941751177 -2.0456173373 0 0.1491445107 -2.544459583 0.4159884135 0 -0.6289072169 -2.092175036 -0.0261341212 0 -0.1336902573 -3.4430884629 0.6115986953 0 1.7504764947 0.6778136904 -1.6051038168 0 1.824149242 1.0565484947 -0.7099367654 0 2.0523996164 -0.2499863741 -1.5240818153 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4659,1.6585,1.027;1.1235,.8797,1.5449;2.1169,2.1008,1.5796;-3.0507,.8026,2.106;-2.2053,-.6563,.1512;1.6043,-2.3009,-.6073;.3126,-.3947,2.274;-.6303,-.1473,2.2553;-1.1229,2.4576,.1844;-1.1118,2.0948,-.7216;.3619,-1.2237,1.7637;-.1928,2.4194,.4736;-1.8631,-1.1848,-.5931;-1.5705,-.5269,-1.2547;-2.2714,.5446,1.6055;-1.9375,1.3555,1.1293;2.3259,-1.995,-1.1953;3.1455,-2.3363,-.8276;-.808,.8972,-2.1465;-.979,1.1059,-3.0696;.184,.7942,-2.0456;.1491,-2.5445,.416;-.6289,-2.0922,-.0261;-.1337,-3.4431,.6116;1.7505,.6778,-1.6051;1.8241,1.0565,-.7099;2.0524,-.25,-1.5241; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-solo CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 613.5833868426 27 27 27 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) -0.0258266569 0.000000 0.996035 0.000000 0.961671 1.574590 0.000000 4.721912 4.212421 5.354123 0.000000 4.427566 3.922037 5.322008 2.581548 0.000000 4.285747 3.870310 4.941748 6.217938 4.218181 0.000000 2.664742 1.677236 3.156785 3.574071 3.303737 3.688292 0.000000 3.027132 2.152880 3.613504 2.604423 2.677147 4.222075 0.975036 0.000000 2.837325 3.063830 3.545478 3.185593 3.296852 5.541495 3.816160 3.364033 0.000000 3.145235 3.407333 3.964881 3.663905 3.086442 5.168455 4.147318 3.757732 0.975973 0.000000 3.173171 2.247701 3.763845 3.983621 3.084290 2.885379 0.974691 1.544315 4.272154 4.400149 0.000000 1.906930 2.291494 2.580589 3.666932 3.689763 5.165236 3.378785 3.154933 0.974805 1.542242 3.904434 0.000000 4.668153 4.213397 5.599699 3.556088 0.974938 3.642580 3.684875 3.272608 3.797337 3.367029 3.241429 4.113205 0.000000 4.382008 4.132014 5.341837 3.905508 1.548011 3.693989 4.001904 3.653533 3.343443 2.714392 3.651119 3.683202 0.977831 0.000000 3.942409 3.411879 4.656122 0.961483 1.887185 5.292842 2.829585 1.895854 2.645348 3.026984 3.175918 3.019335 2.826932 3.133674 0.000000 3.418387 3.125485 4.146870 1.580780 2.252956 5.378615 3.071937 2.288020 1.664644 2.157319 3.513162 2.146121 3.070119 3.059674 0.997852 0.000000 4.361937 4.149459 4.951706 6.901662 4.912941 0.979856 4.318529 4.905060 5.798574 5.363656 3.634242 5.349398 4.308880 4.164218 5.952209 5.899668 0.000000 4.713764 4.478827 5.151781 7.540026 5.693137 1.557315 4.627592 5.343486 6.498095 6.145808 3.962470 5.954360 5.144591 5.069230 6.600178 6.579969 0.960960 0.000000 3.977611 4.166208 4.887508 4.808607 3.105745 4.291481 4.739812 4.527544 2.822593 1.885979 4.599700 3.092026 2.803799 1.845252 4.042664 3.495250 4.369350 5.275002 0.000000 4.802638 5.075946 5.673625 5.583105 3.870786 4.933874 5.698621 5.481503 3.526534 2.551258 5.530501 3.859805 3.487408 2.511934 4.882783 4.314158 4.904190 5.821259 0.961716 0.000000 3.439696 3.712368 4.311141 5.263002 3.555091 3.696746 4.482070 4.477416 3.073744 2.263587 4.314475 3.021583 3.196339 2.334294 4.406965 3.859513 3.618067 4.478195 1.002393 1.580589 0.000000 4.446613 3.734749 5.177326 4.929301 3.029626 1.795482 2.846069 3.120436 5.166469 4.940325 1.898933 4.975970 2.629811 3.133510 4.100758 4.480242 2.763400 3.250863 4.396352 5.171776 4.148156 0.000000 4.423248 3.790875 5.262992 4.334842 2.139666 2.316980 3.009697 2.997939 4.581357 4.271718 2.222495 4.560084 1.633373 2.201369 3.508918 3.864438 3.179189 3.866293 3.669433 4.428657 3.615256 1.002695 0.000000 5.362633 4.597573 6.061116 5.363588 3.502801 2.410527 3.500728 3.716289 5.998268 5.779470 2.549218 5.864422 3.088982 3.748545 4.632419 5.152490 3.378078 3.748266 5.186560 5.912627 5.011596 0.962181 1.573820 0.000000 2.823273 3.218125 3.507378 6.069545 4.529119 3.144848 4.273756 4.609939 3.824452 3.313816 4.110105 3.336266 4.189434 3.550075 5.147899 4.640853 2.764582 3.411083 2.624331 3.127014 1.631435 4.126999 3.978373 5.044372 0.000000 1.872900 2.367800 2.533434 5.635455 4.462304 3.366256 3.646179 4.033122 3.383500 3.114189 3.668351 2.706725 4.316611 3.785202 4.732502 4.197892 3.130361 3.642973 3.002895 3.664465 2.131459 4.128027 4.049634 5.081961 0.974778 0.000000 3.239535 3.399649 3.894026 6.350375 4.593463 2.290809 4.180064 4.635850 4.509175 4.019265 3.823029 4.019641 4.131778 3.643440 5.396348 5.053458 1.796643 2.456148 3.144120 3.662868 2.203034 3.556805 3.581468 4.419957 0.979048 1.556266 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4072,-1.2595,2.0458;.3383,-.2659,2.0543;.4419,-1.5479,2.9626;3.3518,1.7528,-.0877;1.1403,1.4439,-1.3831;-2.7826,.741,-.0013;.354,1.3956,1.8253;1.1491,1.5765,1.2907;2.3777,-1.2788,.0044;1.8113,-1.5032,-.758;-.3889,1.7156,1.2816;1.822,-1.4638,.7837;.3014,1.2981,-1.8579;.2757,.3365,-2.0331;2.4732,1.3643,-.0495;2.5833,.3729,-.0243;-3.2975,-.0903,.0623;-3.9404,.0358,.7653;.3284,-1.5048,-1.9234;.2413,-2.0901,-2.6815;-.3791,-1.768,-1.2639;-1.5677,2.0523,-.1686;-.9103,1.7872,-.8777;-1.8703,2.9371,-.3953;-1.3648,-2.0662,.0014;-.8503,-1.8931,.811;-2.128,-1.4539,.0385; 0.8086703 0.6561050 0.5908505 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= 513 RedAO= T EigKep= 1.92D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.299470179699 -688.318928038005 -0.019457858306 -688.319048014860 -0.000119976855 -688.319121414295 -0.000073399434 -688.319134793579 -0.000013379285 -688.319135284220 -0.000000490641 -688.319135346868 -0.000000062648 -688.319135354355 -0.000000007487 -688.319135354404 -0.000000000049 -688.319135354 9 6.859989710223e+02 -2.855524216945e+03 8.676485503828e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1216.900S Thu Sep 29 20:35:42 2022 -19.13918 -19.13641 -19.13597 -19.13189 -19.12713 -19.11909 -19.11748 -19.11744 -19.10915 -1.03480 -1.02823 -1.02373 -1.02187 -1.01459 -1.00460 -1.00256 -0.99717 -0.99084 -0.55528 -0.55206 -0.55019 -0.54689 -0.54113 -0.52804 -0.52739 -0.52595 -0.52255 -0.45122 -0.43704 -0.42291 -0.41591 -0.40442 -0.39144 -0.38741 -0.38277 -0.36058 -0.33734 -0.33483 -0.33352 -0.33076 -0.32236 -0.32106 -0.31673 -0.31625 -0.31072 -0.00627 0.02172 0.02873 0.03211 0.04737 0.08489 0.08778 0.09458 0.09652 0.10509 0.10989 0.12396 0.13575 0.14022 0.14709 0.14932 0.15507 0.15980 0.16953 0.17216 0.17995 0.19818 0.19886 0.20596 0.21076 0.21552 0.22304 0.22813 0.23011 0.23312 0.24468 0.24814 0.25231 0.25450 0.26156 0.26453 0.26867 0.27527 0.28008 0.28481 0.28726 0.29529 0.29610 0.30153 0.31255 0.31854 0.33184 0.37424 0.40198 0.42247 0.42769 0.43582 0.44978 0.45341 0.48014 0.48453 0.49572 0.49677 0.50948 0.51883 0.51951 0.53127 0.53505 0.54276 0.54810 0.55645 0.56175 0.57254 0.57866 0.57938 0.58624 0.60858 0.62827 0.63839 0.64899 0.65600 0.66396 0.67101 0.68503 0.69550 0.70353 0.71018 0.72495 0.73811 0.76198 0.76628 0.78032 0.79567 0.81391 0.82488 0.83316 0.83747 0.84264 0.85015 0.85721 0.86502 0.87146 0.88158 0.88697 0.89852 0.90100 0.90309 0.91874 0.92378 0.93122 0.93768 0.94153 0.95359 0.95383 0.96919 0.97776 0.97850 0.99317 0.99699 1.00345 1.01202 1.01696 1.02099 1.03037 1.03741 1.04676 1.05157 1.06401 1.06712 1.07003 1.08820 1.09224 1.09860 1.10416 1.11326 1.11492 1.12303 1.13292 1.15438 1.16900 1.17995 1.18891 1.19244 1.20760 1.21425 1.22274 1.22605 1.23230 1.24522 1.25060 1.26632 1.26708 1.28103 1.28888 1.30582 1.32686 1.34836 1.36903 1.37350 1.38901 1.39645 1.40038 1.40593 1.41361 1.42143 1.42926 1.45048 1.45543 1.46666 1.47677 1.48680 1.50795 1.51824 1.53224 1.54125 1.54920 1.55600 1.56378 1.58315 1.59582 1.60894 1.64328 1.65854 1.67245 1.69935 1.70863 1.71999 1.73280 1.76253 1.76942 1.80344 1.84665 1.88264 1.89741 1.91644 1.98309 2.00851 2.03554 2.04855 2.06957 2.09158 2.12111 2.14808 2.16769 2.17970 2.19946 2.20418 2.22192 2.25365 2.26661 2.28816 2.31446 2.68843 2.69377 2.70916 2.71202 2.74509 2.74885 2.75463 2.76433 2.79149 2.81753 2.83740 2.86853 2.88918 2.90440 2.94810 2.99039 3.01994 3.03506 3.07761 3.11521 3.13564 3.16193 3.17831 3.18176 3.19964 3.20909 3.23025 3.24645 3.25040 3.27278 3.28533 3.29764 3.32356 3.33733 3.34536 3.35698 3.38253 3.38652 3.39112 3.39974 3.41293 3.41737 3.42150 3.42452 3.43582 3.44513 3.45447 3.45893 3.46874 3.48258 3.48882 3.49346 3.49726 3.51712 3.52478 3.53228 3.53888 3.54106 3.56533 3.58035 3.59092 3.60737 3.61537 3.77565 3.81064 3.81698 3.83234 3.85037 3.89544 3.91429 3.93261 3.95806 3.99565 4.02577 4.03305 4.04434 4.05398 4.10895 4.13839 4.14890 4.16075 4.16614 4.18683 4.18962 4.19784 4.21117 4.25403 4.27454 4.30149 4.31082 4.31783 4.32964 4.33903 4.34628 4.36692 4.37063 4.37949 4.38153 4.38942 4.63285 4.63538 4.64159 4.64839 4.65154 4.70932 4.72324 4.73836 4.76052 4.81792 4.83020 4.83811 4.85342 4.85463 4.87663 4.88038 4.88617 4.92043 5.07689 5.08578 5.09948 5.10154 5.11888 5.12935 5.14182 5.15161 5.15680 5.16762 5.18078 5.18733 5.21078 5.21586 5.22804 5.24235 5.24982 5.26503 5.27540 5.28030 5.28782 5.30164 5.30295 5.33111 5.34194 5.34781 5.35323 5.36982 5.37758 5.39145 5.39376 5.39930 5.41528 5.41977 5.43170 5.44447 5.45665 5.47266 5.47629 5.48509 5.50440 5.51366 5.52340 5.53254 5.53351 5.55263 5.56275 5.58191 5.58647 5.58900 5.58985 5.60015 5.60700 5.61257 5.61498 5.64500 5.65018 5.66567 5.71232 5.71979 5.74362 5.75050 5.76179 5.77872 5.77950 5.80432 5.83143 5.84625 5.86397 5.88492 5.89705 5.90259 6.90287 6.91329 6.93198 6.93841 6.97274 6.99921 7.01030 7.01300 7.01376 7.02698 7.03745 7.05364 7.05890 7.06876 7.10304 7.11958 7.12748 7.18233 14.34783 14.35837 14.36298 14.36470 14.36966 14.39034 14.39779 14.40610 14.41245 14.41592 14.41798 14.42159 14.42461 14.43363 14.43841 14.44079 14.44661 14.45421 14.46379 14.47152 14.47182 14.47832 14.48799 14.49731 14.50493 14.50543 14.50772 14.65501 14.66254 14.66641 14.67106 14.67677 14.68302 14.69575 14.70202 14.70465 15.02691 15.03662 15.04017 15.04380 15.07023 15.08016 15.08202 15.08571 15.08751 49.99575 50.02020 50.02477 50.03159 50.03924 50.05790 50.07598 50.08720 50.09771 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 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 -0.745105 0.480575 0.264316 0.269566 0.335896 0.424317 -0.675549 0.325991 -0.661059 0.337047 0.351579 0.329629 -0.706609 0.375582 -0.729869 0.459679 -0.672449 0.230631 -0.763850 0.265144 0.495203 -0.767103 0.505329 0.252025 -0.753052 0.356464 0.415671 -0.00000 -0.2085 1.5207 0.9243 1.7917 -54.4136 -57.2615 -55.6178 -1.6875 -4.1068 -0.4109 1.3506 -1.4972 0.1465 -1.6875 -4.1068 -0.4109 -4.8195 31.4841 9.5911 -3.6607 44.9458 19.1870 -1.3149 -43.4064 -10.6277 0.1335 -1004.4234 -797.7063 -573.4779 69.7161 -94.0268 -58.3160 -0.7910 4.0142 0.4598 -309.2289 -295.2203 -221.7459 -5.9767 7.8390 -16.6144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 29-Sep-2022 0 Single Point 9Agua-solo CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3191354 RMSD=8.376e-09 Dipole=0.0406569,-0.4138733,0.5691874 Quadrupole=2.3561623,0.2027466,-2.5589089,-1.611603,1.5833276,-0.972212 PG=C01 [X(H18O9)] 0 1.465874006 1.6585438563 1.0270132206 0 1.1234558902 0.8796693723 1.5448845937 0 2.1168919863 2.1008211169 1.5796235649 0 -3.0507128016 0.802589506 2.1060138513 0 -2.2053197885 -0.6563325639 0.1512127059 0 1.6042714107 -2.3009491131 -0.6072725437 0 0.3126427878 -0.3947453887 2.2739732537 0 -0.6302793622 -0.1472695882 2.2553082157 0 -1.1229334065 2.4575989583 0.1843972987 0 -1.1118489117 2.0947941063 -0.7215674838 0 0.3619193377 -1.2237406554 1.7637179835 0 -0.1928101165 2.4194119398 0.4736324173 0 -1.8630772891 -1.1848463217 -0.5931315337 0 -1.5705003968 -0.5269100797 -1.2547001642 0 -2.271391618 0.5446158293 1.6054560166 0 -1.9375155793 1.3554891992 1.1293047299 0 2.3259010873 -1.9949832371 -1.1952809073 0 3.1455153998 -2.3362959626 -0.8276100268 0 -0.8080063832 0.8972472139 -2.1465153795 0 -0.9790223038 1.1058904239 -3.0696183012 0 0.1839551129 0.7941751177 -2.0456173373 0 0.1491445107 -2.544459583 0.4159884135 0 -0.6289072169 -2.092175036 -0.0261341212 0 -0.1336902573 -3.4430884629 0.6115986953 0 1.7504764947 0.6778136904 -1.6051038168 0 1.824149242 1.0565484947 -0.7099367654 0 2.0523996164 -0.2499863741 -1.5240818153