Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF4 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:.8674,-2.2906,.7174;.8786,-1.5982,1.3999;1.2392,-1.8543,-.0692;-2.1401,-1.363,-.3422;-.6819,-2.6739,.4004;1.2455,.168,3.1497;-.3861,.5978,-2.2802;-.2649,1.4639,-1.8538;2.3293,1.3471,.4672;1.7038,2.0115,.1313;-1.1621,.2151,-1.8326;2.3502,.6699,-.2311;-1.6304,-2.8073,.1216;-1.6088,-3.4844,-.5565;-2.3843,-.4294,-.6031;-3.3273,-.4288,-.7754;.8817,.0901,2.2662;1.4939,.5904,1.6584;.0427,2.7192,-.4799;-.1723,3.6521,-.5236;-.5445,2.3151,.2207;1.7286,-.6724,-1.4202;.9152,-.2324,-1.8001;2.2658,-.9488,-2.1643;-1.4005,1.4308,1.2751;-1.8448,.7611,.7252;-.7302,.9436,1.7855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211436/Gau-30845.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211436/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/gas/CONF4/ #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 CONF4 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 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.9723 0.9733 1.6273 1.8977 1.8605 1.6003 0.9997 0.9975 0.9586 0.973 0.9742 1.6165 1.8863 0.9724 0.9729 1.6399 1.9062 1.8495 1.8979 0.9585 0.9587 1.8635 0.9973 1.8862 0.9584 0.9994 1.6206 0.9998 0.9585 0.9738 0.9732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 17 1 1 1 2 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 27 3 5 5 17 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 25 104.0978 108.387 108.1697 162.5696 104.3307 103.1114 107.6431 158.7334 103.9794 103.7935 102.1883 157.668 159.2082 105.2586 116.0884 105.7084 109.7279 106.7279 109.865 122.0277 93.4343 114.363 119.5784 99.7315 106.55 106.7377 121.4975 98.1822 97.3901 125.3122 98.3782 124.8551 97.88 107.0784 94.6151 109.9654 121.8708 101.1475 120.4463 106.7336 104.4068 104.5107 105.4296 161.579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 1 7 9 19 7 15 1 13 1 7 9 19 7 15 3 4 5 11 18 21 23 26 3 4 5 11 18 21 23 26 22 15 13 15 17 25 22 25 22 15 13 15 17 25 22 25 4 6 7 1 3 3 5 1 4 6 7 1 3 3 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4852 172.407 170.1641 173.7501 170.9035 180.1713 175.5949 168.8678 178.0782 180.0864 169.2541 186.8855 181.7271 186.4653 167.247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 5 2 2 3 3 2 2 2 5 5 5 1 1 1 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 6 18 8 8 10 10 20 20 21 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 25 25 2 2 13 13 13 13 22 22 22 22 22 22 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 27 27 27 25 25 25 25 25 25 27 27 17 17 4 14 4 14 12 23 24 12 23 24 6 18 27 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 25 25 25 26 27 26 27 26 27 17 17 25.1657 -89.8138 57.9298 179.4799 -53.0142 68.5359 16.6012 -85.6245 147.4263 128.0657 25.84 -101.1092 -156.0934 -40.4151 61.2157 -132.9534 97.9508 -22.1947 -27.4369 -156.5327 83.3218 103.5689 5.9947 -120.1016 -5.4033 -102.9775 130.9262 115.9696 -118.2055 8.7039 9.2591 135.084 -98.0065 52.5801 -172.1558 -47.2307 -63.1788 72.0853 -162.9896 60.3247 -52.0521 55.9584 -161.0925 -43.1812 61.4067 -45.161 -60.49 47.2765 -54.7955 162.0141 44.7761 -63.1403 48.2709 165.4146 123.3813 16.4648 12.6084 -94.3081 -113.4773 139.6062 -77.5278 140.6579 25.2329 -10.5162 98.6059 -108.2934 0.8287 120.6525 -130.2253 -25.3846 84.3733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 617.0386164458 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= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00234 0.00471 0.00544 0.00601 0.00691 0.00758 0.00950 0.00979 0.01256 0.01552 0.02038 0.02082 0.02318 0.02418 0.02630 0.02878 0.03137 0.03337 0.03667 0.03906 0.04059 0.04309 0.04385 0.04732 0.04845 0.04970 0.05148 0.05264 0.05342 0.05466 0.05706 0.05791 0.05977 0.06085 0.06209 0.06344 0.06488 0.06524 0.06927 0.07183 0.07328 0.07742 0.07897 0.08223 0.08548 0.08585 0.08985 0.09140 0.09916 0.10292 0.11347 0.12215 0.12893 0.13917 0.14709 0.16642 0.39720 0.41060 0.42132 0.45596 0.46028 0.46415 0.48360 0.49085 0.49846 0.50235 0.51299 0.51886 0.53654 0.55776 0.55794 0.55814 0.55921 0.60332 -2.17329280e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.84246 1.84350 3.15172 3.55810 3.52882 3.14764 1.87849 1.87963 1.81746 1.84233 1.84380 3.14141 3.57747 1.84216 1.84265 3.16683 3.58835 3.53551 3.58186 1.81545 1.81766 3.55246 1.88348 3.56613 1.81695 1.88580 3.14195 1.88540 1.81732 1.84311 1.84310 1.82820 1.95809 1.96021 2.85232 1.83026 1.85210 1.95290 2.78295 1.82497 1.85791 1.84399 2.76246 2.78264 1.85209 2.20940 1.86579 1.92865 1.86488 1.88655 2.15274 1.56574 2.04203 2.12834 1.73481 1.74326 1.87318 2.17417 1.72454 1.64036 2.21867 1.67826 2.21226 1.71722 1.87684 1.61986 1.85414 2.15566 1.73803 2.16769 1.87023 1.88349 1.87448 1.85620 2.80980 3.00124 2.95583 3.01924 2.98878 2.98056 2.92442 3.11032 3.11158 2.97269 3.09792 3.19966 2.97665 3.29998 3.18118 3.31170 2.90644 0.53745 -1.59355 1.10765 -2.79561 -0.91252 1.46742 0.19464 -1.54991 2.56390 2.24977 0.50522 -1.66416 -2.77593 -0.72836 1.02992 -2.36532 1.62674 -0.48506 -0.43604 -2.72716 1.44423 1.77725 0.13818 -2.12692 -0.17522 -1.81428 2.20380 1.97279 -2.06577 0.22395 0.07497 2.31960 -1.67386 0.78193 -3.06230 -0.85195 -1.39574 1.04322 -3.02962 1.13158 -0.93791 0.94340 -2.83333 -0.78263 1.24444 -0.70254 -1.10143 0.85553 -1.07130 2.70190 0.61874 -1.01543 0.85184 2.91921 2.24625 0.29370 0.32466 -1.62789 -1.87129 2.45935 -1.53737 2.29260 0.22939 -0.23486 1.71946 -1.87555 0.07877 2.06925 -2.25961 -0.30024 1.71273 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00051 0.00075 0.00051 0.00054 0.00006 0.00002 0.00006 -0.00002 0.00002 0.00056 0.00069 0.00001 -0.00003 0.00016 0.00007 0.00043 0.00062 0.00004 0.00006 0.00049 0.00009 0.00033 0.00006 0.00007 0.00012 -0.00002 0.00006 0.00001 0.00002 -0.00001 0.00005 -0.00007 -0.00010 -0.00006 0.00022 -0.00026 -0.00002 0.00044 0.00009 0.00020 0.00019 -0.00041 -0.00006 -0.00001 -0.00003 -0.00006 -0.00024 -0.00042 0.00014 -0.00010 0.00065 0.00029 0.00010 -0.00053 -0.00008 0.00000 0.00030 -0.00014 0.00003 0.00012 -0.00024 0.00043 -0.00000 0.00002 -0.00000 -0.00018 0.00025 0.00010 -0.00011 0.00011 0.00033 0.00003 0.00015 0.00004 -0.00014 0.00044 0.00052 -0.00021 -0.00079 0.00003 -0.00010 -0.00000 0.00010 0.00019 0.00005 0.00058 -0.00033 0.00036 -0.00011 0.00040 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3.11033 3.11148 2.97281 3.09810 3.19981 2.97677 3.30060 3.18091 3.31207 2.90624 0.53787 -1.59311 1.10819 -2.79520 -0.91198 1.46781 0.19450 -1.55036 2.56354 2.24972 0.50485 -1.66443 -2.77702 -0.72907 1.02941 -2.36504 1.62740 -0.48531 -0.43555 -2.72630 1.44418 1.77703 0.13801 -2.12726 -0.17525 -1.81426 2.20365 1.97279 -2.06516 0.22452 0.07450 2.31973 -1.67378 0.78121 -3.06308 -0.85236 -1.39639 1.04250 -3.02997 1.13126 -0.93783 0.94335 -2.83420 -0.78309 1.24444 -0.70309 -1.10054 0.85678 -1.07126 2.70254 0.61900 -1.01613 0.85125 2.91890 2.24688 0.29391 0.32552 -1.62745 -1.87074 2.45948 -1.53971 2.29063 0.22718 -0.23523 1.71923 -1.87582 0.07864 2.06917 -2.25955 -0.29830 1.71514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.001460 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.292462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.975 0.9755 1.6678 1.8829 1.8674 1.6657 0.9941 0.9947 0.9618 0.9749 0.9757 1.6624 1.8931 0.9748 0.9751 1.6758 1.8989 1.8709 1.8954 0.9607 0.9619 1.8799 0.9967 1.8871 0.9615 0.9979 1.6627 0.9977 0.9617 0.9753 0.9753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 17 1 1 1 2 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 27 3 5 5 17 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 25 104.748 112.1901 112.3117 163.4262 104.8662 106.1174 111.893 159.4515 104.563 106.4502 105.653 158.2774 159.4335 106.1172 126.589 106.9019 110.5038 106.8497 108.0913 123.343 89.7104 116.9999 121.9448 99.3974 99.8815 107.3253 124.5708 98.8087 93.9857 127.1207 96.1573 126.7531 98.3893 107.5349 92.811 106.2344 123.5101 99.5818 124.1994 107.1562 107.9159 107.3998 106.3523 160.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 13 1 7 9 19 7 15 1 13 1 7 9 19 7 3 4 5 11 18 21 23 26 3 4 5 11 18 21 23 22 15 13 15 17 25 22 25 22 15 13 15 17 25 22 4 6 7 1 3 3 5 1 4 6 7 1 3 3 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.9584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.3568 172.9898 171.2447 170.7733 167.5569 178.2083 178.2806 170.3223 177.4975 183.3268 170.5492 189.0751 182.268 189.7464 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 5 2 2 3 3 2 2 2 5 5 5 1 1 1 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 6 18 8 8 10 10 20 20 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 25 2 2 13 13 13 13 22 22 22 22 22 22 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 27 27 27 25 25 25 25 25 25 27 17 17 4 14 4 14 12 23 24 12 23 24 6 18 27 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 25 25 25 26 27 26 27 26 27 17 30.7935 -91.3035 63.4634 -160.1765 -52.2833 84.0767 11.152 -88.8032 146.9004 128.9022 28.9469 -95.3494 -159.0488 -41.7318 59.0102 -135.5229 93.2055 -27.7916 -24.9832 -156.2548 82.7481 101.8287 7.9174 -121.8633 -10.0395 -103.9508 126.2686 113.0323 -118.36 12.8316 4.2954 132.9031 -95.9053 44.8014 -175.4568 -48.8133 -79.9698 59.772 -173.5845 64.8349 -53.7381 54.0531 -162.3381 -44.8415 71.3009 -40.2528 -63.1075 49.0185 -61.3809 154.8074 35.451 -58.1799 48.807 167.2584 128.7005 16.8277 18.6015 -93.2714 -107.2167 140.9104 -88.0848 131.3565 13.1431 -13.4563 98.518 -107.4613 4.513 118.5594 -129.4663 -17.2027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0262112629 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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0.8099578 0.6496868 0.5848689 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= 3.13D-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 7.45403750e-02 5.48131433e-01 3.29663361e-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 -0.000638527 -0.001737319 0.000718004 0.000767077 0.002162114 0.002491336 0.001819129 0.001582494 -0.002117065 -0.001180171 -0.000642269 0.000108894 0.000838612 -0.000999247 0.000054799 0.001130076 0.000028385 0.003393288 0.000686998 -0.000750831 -0.001061249 0.000011842 0.002845301 0.000846109 0.000379574 -0.000175131 0.001583920 -0.001103229 0.002355636 -0.001884031 -0.002664005 -0.000591308 0.000853918 0.000520893 -0.001682675 -0.002412202 -0.001100858 0.000363488 0.001139588 -0.000408926 -0.003334523 -0.001553901 0.002221778 0.003191601 -0.000094733 -0.003475949 -0.000072938 -0.000650265 -0.003112957 -0.001414693 -0.001572089 0.001907576 0.000768653 0.000577002 0.002843204 -0.001908849 -0.001412698 -0.000535900 0.003374916 -0.000406323 -0.001523112 0.001044992 0.000780051 0.001101717 -0.000561149 0.003937541 -0.000173764 0.000105305 -0.001798913 0.002000003 -0.001152498 -0.002673242 0.000001669 0.001510959 0.000061785 -0.001540327 -0.002250657 -0.001057173 0.001227578 -0.002059758 0.002147649 0.003937541 0.001682803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.292033445213 -688.292035074267 -0.000001629054 -688.292035077097 -0.000000002830 -688.292035097652 -0.000000020555 -688.292035098374 -0.000000000722 -688.292035098432 -0.000000000058 -688.292035098420 0.000000000012 -688.292035098 7 6.860734850810e+02 -2.853169375046e+03 8.663835271054e+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) PT6649.900S Thu Sep 29 21:34:02 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 -0.641575 0.331735 0.353867 0.450695 0.429077 0.295666 -0.624672 0.338856 -0.619059 0.346834 0.353423 0.335569 -0.703561 0.266402 -0.782862 0.295725 -0.762157 0.408048 -0.780046 0.304017 0.412245 -0.777623 0.412588 0.295120 -0.644524 0.348656 0.357556 -0.00000 -19.14147 -19.13694 -19.13694 -19.13643 -19.12500 -19.11831 -19.11743 -19.11704 -19.11172 -1.03662 -1.03094 -1.02645 -1.02542 -1.01409 -1.00567 -1.00417 -0.99790 -0.99447 -0.55974 -0.55501 -0.55296 -0.55239 -0.53765 -0.53260 -0.52936 -0.52704 -0.52392 -0.45168 -0.43893 -0.42273 -0.41653 -0.40545 -0.38907 -0.38756 -0.38215 -0.35951 -0.33969 -0.33481 -0.33427 -0.33290 -0.32452 -0.32097 -0.31598 -0.31502 -0.31020 -0.00573 0.02327 0.03004 0.03276 0.04977 0.08571 0.08840 0.09442 0.09746 0.10450 0.10860 0.12757 0.13480 0.13897 0.14931 0.14983 0.15617 0.16290 0.16649 0.18142 0.18546 0.19527 0.19891 0.20629 0.21061 0.22068 0.22277 0.23324 0.23660 0.24250 0.24474 0.25134 0.25462 0.25869 0.26355 0.26916 0.27542 0.27623 0.27877 0.28700 0.29265 0.29447 0.29734 0.30661 0.30986 0.32307 0.34300 0.40284 0.43913 0.44066 0.44481 0.45192 0.46965 0.47897 0.49635 0.52359 0.52633 0.53973 0.55029 0.56069 0.56592 0.57254 0.58135 0.59561 0.59771 0.60654 0.61429 0.62636 0.64547 0.65303 0.66580 0.66938 0.92024 0.93048 0.94689 0.95188 0.96968 0.97439 0.97673 0.98995 0.99292 1.00891 1.01645 1.03031 1.03664 1.04223 1.05495 1.05665 1.05919 1.06775 1.07259 1.07709 1.09004 1.09615 1.10470 1.10830 1.12058 1.13214 1.16834 1.20425 1.23267 1.25367 1.27042 1.27594 1.28963 1.30098 1.30835 1.31615 1.33032 1.35052 1.35751 1.37678 1.37775 1.39670 1.40445 1.41684 1.42478 1.43506 1.45507 1.48230 1.49280 1.50183 1.52128 1.53258 1.54018 1.55947 1.57154 1.59317 1.59905 1.61622 1.62084 1.64157 1.66690 1.70441 1.72622 1.74149 1.74440 1.76076 1.78679 1.80483 1.80941 1.81897 1.83551 1.85058 2.02211 2.02504 2.02924 2.03300 2.03726 2.17589 2.20850 2.21497 2.24173 2.27991 2.30539 2.30827 2.31385 2.32677 2.36369 2.39064 2.40408 2.42726 2.47508 2.50190 2.51867 2.52402 2.53102 2.62129 2.64177 2.65350 2.66393 2.70157 2.70616 2.73112 2.75009 2.76803 2.80447 2.82027 2.84493 2.87883 3.05211 3.06678 3.07125 3.08005 3.10916 3.11307 3.11934 3.12814 3.12923 3.14102 3.14397 3.15305 3.15531 3.18415 3.19053 3.19389 3.20419 3.21626 3.29646 3.30202 3.30862 3.31374 3.31840 3.33305 3.34742 3.36154 3.37794 3.66031 3.66563 3.68988 3.69059 3.70478 3.74944 3.75608 3.76542 3.77331 3.89191 3.89762 3.90440 3.91151 3.91381 3.93013 3.93744 3.94192 3.95099 4.96824 5.00151 5.00654 5.00804 5.01598 5.01920 5.02518 5.03561 5.06823 5.36887 5.37402 5.39646 5.40595 5.42861 5.43792 5.47990 5.48093 5.49546 5.64692 5.65350 5.66436 5.66838 5.67655 5.68389 5.70212 5.72677 5.75368 49.86862 49.90062 49.91128 49.91816 49.92065 49.92765 49.94382 49.94882 49.96154 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 -0.665932 0.343463 0.363167 0.421075 0.421665 0.301252 -0.635017 0.333656 -0.629726 0.347445 0.357322 0.338462 -0.705060 0.275263 -0.749235 0.297643 -0.754446 0.398339 -0.761515 0.308490 0.398377 -0.770510 0.408127 0.302099 -0.657436 0.350836 0.362195 0.00000 2.19614066e-01 5.07633581e-01 2.62695184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5582 1.2903 0.6677 1.5564 -53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118 2.2893 -0.5938 -1.6955 0.8594 5.5781 -0.8118 32.9121 32.9707 14.3155 -2.3064 40.2319 10.2132 -7.8745 -44.4808 -13.2335 -6.6607 -1011.2609 -795.3785 -580.5950 -88.5977 90.8367 49.7227 4.4844 7.9082 -6.2972 -285.8211 -310.1485 -228.1597 -11.7721 10.2586 25.7623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.2920351 2.304E-9 1.994E-5 -0.5920464,1.8630152,-1.2709689,0.2593789,2.0717648,3.6378797 C01 [X(H18O9)] -0.4205316 0.0226909 -0.4444876 -0.000010303 0.000021647 -0.000005264 0.000007742 -0.000041395 -0.000004280 0.000004066 -0.000003104 0.000012385 0.000002717 0.000000293 -0.000005128 -0.000013874 -0.000008520 -0.000006455 -0.000019071 0.000006676 0.000003231 0.000016776 0.000045074 -0.000011052 -0.000013474 -0.000012880 -0.000019909 -0.000045345 -0.000016371 -0.000068468 -0.000000704 0.000009855 0.000046248 0.000012462 -0.000023738 0.000028888 0.000039058 -0.000013934 0.000035798 0.000013162 -0.000004548 0.000009592 -0.000002110 0.000008077 -0.000000376 -0.000019779 0.000039931 -0.000012463 -0.000001868 -0.000026001 0.000001519 0.000008100 0.000011946 0.000010376 0.000019755 0.000018902 -0.000002731 -0.000026813 -0.000000731 0.000017025 0.000025375 -0.000000252 -0.000008664 -0.000015465 0.000005788 0.000009398 -0.000022415 0.000032824 -0.000027312 0.000005308 -0.000034644 0.000007278 0.000003496 -0.000003339 0.000009252 0.000017370 0.000001984 -0.000029938 0.000005440 -0.000007821 0.000018802 0.000010393 -0.000005721 -0.000007753 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:.8338,-2.2059,.682;.8802,-1.5336,1.3866;1.2568,-1.7859,-.0902;-2.2733,-1.3806,-.4254;-.7337,-2.6796,.3657;1.2935,.1647,3.2119;-.3551,.6182,-2.2256;-.2537,1.4912,-1.8036;2.3188,1.3643,.4393;1.6972,2.03,.0919;-1.1517,.2326,-1.8149;2.3771,.6923,-.2649;-1.6899,-2.8347,.14;-1.7372,-3.6836,-.3073;-2.4726,-.4386,-.6725;-3.4132,-.3948,-.8686;.9351,.0997,2.3217;1.542,.6118,1.7193;.0407,2.7829,-.4513;-.1838,3.7173,-.4826;-.5452,2.3557,.2343;1.836,-.6678,-1.4691;1.0163,-.2406,-1.8447;2.3637,-.9721,-2.2133;-1.3726,1.3336,1.2517;-1.8348,.6731,.7026;-.7107,.8424,1.7732; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF4 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:.8338,-2.2059,.682;.8802,-1.5336,1.3866;1.2568,-1.7859,-.0902;-2.2733,-1.3806,-.4254;-.7337,-2.6796,.3657;1.2935,.1647,3.2119;-.3551,.6182,-2.2256;-.2537,1.4912,-1.8036;2.3188,1.3643,.4393;1.6972,2.03,.0919;-1.1517,.2326,-1.8149;2.3771,.6923,-.2649;-1.6899,-2.8347,.14;-1.7372,-3.6836,-.3073;-2.4726,-.4386,-.6725;-3.4132,-.3948,-.8686;.9351,.0997,2.3217;1.542,.6118,1.7193;.0407,2.7829,-.4513;-.1838,3.7173,-.4826;-.5452,2.3557,.2343;1.836,-.6678,-1.4691;1.0163,-.2406,-1.8447;2.3637,-.9721,-2.2133;-1.3726,1.3336,1.2517;-1.8348,.6731,.7026;-.7107,.8424,1.7732; Optimization 9Agua-solo CONF4 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/CONF4/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 2 3 4 4 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 17 17 19 19 21 22 22 25 25 2 3 5 17 22 13 15 13 17 8 11 23 19 10 12 18 19 15 22 14 16 26 18 27 20 21 25 23 24 26 27 0.975 0.9755 1.6678 1.8829 1.8674 1.6657 0.9941 0.9947 0.9618 0.9749 0.9757 1.6624 1.8931 0.9748 0.9751 1.6758 1.8989 1.8709 1.8954 0.9607 0.9619 1.8799 0.9967 1.8871 0.9615 0.9979 1.6627 0.9977 0.9617 0.9753 0.9753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 8 8 11 7 10 10 12 9 9 4 4 5 4 4 4 11 11 16 2 2 2 6 6 18 8 8 8 10 10 20 3 3 3 12 12 23 21 21 26 17 1 1 1 2 7 7 7 8 9 9 9 10 12 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 27 3 5 5 17 11 23 23 19 12 18 18 19 22 5 14 14 11 16 26 16 26 26 6 18 27 18 27 27 10 20 21 20 21 21 12 23 24 23 24 24 26 27 27 25 104.748 112.1901 112.3117 163.4262 104.8662 106.1174 111.893 159.4515 104.563 106.4502 105.653 158.2774 159.4335 106.1172 126.589 106.9019 110.5038 106.8497 108.0913 123.343 89.7104 116.9999 121.9448 99.3974 99.8815 107.3253 124.5708 98.8087 93.9857 127.1207 96.1573 126.7531 98.3893 107.5349 92.811 106.2344 123.5101 99.5818 124.1994 107.1562 107.9159 107.3998 106.3523 160.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 13 1 7 9 19 7 15 1 13 1 7 9 19 7 15 3 4 5 11 18 21 23 26 3 4 5 11 18 21 23 26 22 15 13 15 17 25 22 25 22 15 13 15 17 25 22 25 4 6 7 1 3 3 5 1 4 6 7 1 3 3 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.9584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.3568 172.9898 171.2447 170.7733 167.5569 178.2083 178.2806 170.3223 177.4975 183.3268 170.5492 189.0751 182.268 189.7464 166.5266 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 5 2 2 3 3 2 2 2 5 5 5 1 1 1 8 8 8 23 23 23 8 8 8 11 11 11 10 10 10 12 12 12 5 5 5 14 14 14 11 23 7 7 7 12 18 10 18 9 9 9 9 9 9 4 4 11 11 16 16 2 6 18 8 8 10 10 20 20 21 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 8 9 9 9 9 10 10 10 12 12 12 15 15 15 15 15 15 17 17 17 19 19 19 19 19 19 25 25 2 2 13 13 13 13 22 22 22 22 22 22 17 17 17 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 15 15 15 15 15 15 8 8 19 19 19 10 10 12 12 19 19 19 22 22 22 25 25 25 25 25 25 27 27 27 25 25 25 25 25 25 27 27 17 17 4 14 4 14 12 23 24 12 23 24 6 18 27 4 16 26 4 16 26 3 12 24 3 12 24 2 6 27 2 6 27 11 16 26 11 16 26 19 19 10 20 21 19 19 22 22 8 20 21 3 23 24 21 27 21 27 21 27 25 25 25 26 27 26 27 26 27 17 17 30.7935 -91.3035 63.4634 -160.1765 -52.2833 84.0767 11.152 -88.8032 146.9004 128.9022 28.9469 -95.3494 -159.0488 -41.7318 59.0102 -135.5229 93.2055 -27.7916 -24.9832 -156.2548 82.7481 101.8287 7.9174 -121.8633 -10.0395 -103.9508 126.2686 113.0323 -118.36 12.8316 4.2954 132.9031 -95.9053 44.8014 -175.4568 -48.8133 -79.9698 59.772 -173.5845 64.8349 -53.7381 54.0531 -162.3381 -44.8415 71.3009 -40.2528 -63.1075 49.0185 -61.3809 154.8074 35.451 -58.1799 48.807 167.2584 128.7005 16.8277 18.6015 -93.2714 -107.2167 140.9104 -88.0848 131.3565 13.1431 -13.4563 98.518 -107.4613 4.513 118.5594 -129.4663 -17.2027 98.1322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00046 0.00047 0.00064 0.00070 0.00109 0.00178 0.00240 0.00264 0.00290 0.00305 0.00328 0.00409 0.00449 0.00465 0.00592 0.00639 0.00707 0.00735 0.00762 0.00797 0.00863 0.00914 0.00976 0.00995 0.01079 0.01101 0.01209 0.01278 0.01292 0.01355 0.01396 0.01436 0.01486 0.01576 0.01607 0.01646 0.01765 0.01922 0.02014 0.02096 0.02240 0.02303 0.02509 0.02583 0.02658 0.02848 0.02904 0.03075 0.03999 0.04183 0.04927 0.05077 0.05468 0.05716 0.05942 0.06385 0.33641 0.34597 0.36704 0.40291 0.40509 0.41643 0.43838 0.44677 0.45885 0.46230 0.47472 0.47966 0.48767 0.54051 0.54084 0.54111 0.54175 0.54435 Angle between quadratic step and forces= 65.18 degrees. 1 2 3 0.00111768 0.00000226 0.00000000 0.00000734 0.00000133 0.00000133 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 1.84246 1.84350 3.15172 3.55810 3.52882 3.14764 1.87849 1.87963 1.81746 1.84233 1.84380 3.14141 3.57747 1.84216 1.84265 3.16683 3.58835 3.53551 3.58186 1.81545 1.81766 3.55246 1.88348 3.56613 1.81695 1.88580 3.14195 1.88540 1.81732 1.84311 1.84310 1.82820 1.95809 1.96021 2.85232 1.83026 1.85210 1.95290 2.78295 1.82497 1.85791 1.84399 2.76246 2.78264 1.85209 2.20940 1.86579 1.92865 1.86488 1.88655 2.15274 1.56574 2.04203 2.12834 1.73481 1.74326 1.87318 2.17417 1.72454 1.64036 2.21867 1.67826 2.21226 1.71722 1.87684 1.61986 1.85414 2.15566 1.73803 2.16769 1.87023 1.88349 1.87448 1.85620 2.80980 3.00124 2.95583 3.01924 2.98878 2.98056 2.92442 3.11032 3.11158 2.97269 3.09792 3.19966 2.97665 3.29998 3.18118 3.31170 2.90644 0.53745 -1.59355 1.10765 -2.79561 -0.91252 1.46742 0.19464 -1.54991 2.56390 2.24977 0.50522 -1.66416 -2.77593 -0.72836 1.02992 -2.36532 1.62674 -0.48506 -0.43604 -2.72716 1.44423 1.77725 0.13818 -2.12692 -0.17522 -1.81428 2.20380 1.97279 -2.06577 0.22395 0.07497 2.31960 -1.67386 0.78193 -3.06230 -0.85195 -1.39574 1.04322 -3.02962 1.13158 -0.93791 0.94340 -2.83333 -0.78263 1.24444 -0.70254 -1.10143 0.85553 -1.07130 2.70190 0.61874 -1.01543 0.85184 2.91921 2.24625 0.29370 0.32466 -1.62789 -1.87129 2.45935 -1.53737 2.29260 0.22939 -0.23486 1.71946 -1.87555 0.07877 2.06925 -2.25961 -0.30024 1.71273 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00031 0.00266 -0.00009 0.00034 -0.00002 -0.00009 -0.00002 -0.00008 0.00004 0.00031 0.00100 0.00002 -0.00008 -0.00040 -0.00093 -0.00005 0.00039 -0.00001 -0.00000 0.00060 0.00005 -0.00141 -0.00003 0.00003 -0.00067 -0.00008 -0.00001 -0.00006 0.00007 0.00016 0.00073 0.00001 -0.00252 0.00001 0.00041 -0.00095 -0.00096 0.00040 -0.00032 0.00063 0.00169 -0.00082 0.00028 -0.00066 -0.00005 -0.00043 -0.00025 -0.00126 0.00068 -0.00059 0.00160 0.00268 0.00036 -0.00096 0.00029 -0.00212 -0.00022 0.00017 0.00121 0.00012 -0.00171 -0.00012 0.00047 -0.00085 0.00058 -0.00064 0.00075 0.00034 0.00013 0.00099 0.00021 0.00021 0.00177 -0.00000 0.00041 -0.00006 0.00106 -0.00068 -0.00150 0.00009 -0.00005 0.00160 0.00051 -0.00013 0.00077 0.00105 -0.00049 0.00027 -0.00077 0.00314 0.00261 0.00222 0.00152 0.00155 0.00084 -0.00088 -0.00161 -0.00158 0.00044 -0.00030 -0.00026 -0.00568 -0.00367 -0.00401 0.00038 0.00090 -0.00107 0.00088 0.00140 -0.00058 -0.00049 0.00019 -0.00067 -0.00029 0.00040 -0.00046 0.00018 0.00399 0.00122 -0.00020 0.00362 0.00084 -0.00069 -0.00043 0.00036 -0.00062 -0.00036 0.00043 -0.00007 0.00082 -0.00118 -0.00246 -0.00108 -0.00053 -0.00127 0.00332 0.00337 0.00016 -0.00018 0.00030 -0.00258 -0.00208 -0.00106 0.00068 0.00017 0.00150 0.00098 0.00070 0.00018 -0.00581 -0.00662 -0.00567 -0.00045 0.00004 -0.00060 -0.00011 0.00151 0.00200 0.00480 0.00614 -0.00014 0.00000 0.00030 0.00266 -0.00009 0.00033 -0.00002 -0.00009 -0.00002 -0.00008 0.00004 0.00031 0.00100 0.00002 -0.00008 -0.00040 -0.00093 -0.00005 0.00039 -0.00001 -0.00000 0.00061 0.00005 -0.00141 -0.00003 0.00003 -0.00067 -0.00008 -0.00001 -0.00006 0.00007 0.00016 0.00074 0.00001 -0.00252 0.00000 0.00041 -0.00095 -0.00096 0.00040 -0.00032 0.00063 0.00169 -0.00082 0.00028 -0.00066 -0.00005 -0.00043 -0.00025 -0.00126 0.00068 -0.00059 0.00159 0.00267 0.00036 -0.00095 0.00029 -0.00212 -0.00022 0.00017 0.00121 0.00012 -0.00171 -0.00012 0.00047 -0.00086 0.00058 -0.00064 0.00075 0.00034 0.00013 0.00099 0.00021 0.00022 0.00177 -0.00001 0.00040 -0.00006 0.00105 -0.00068 -0.00150 0.00009 -0.00005 0.00160 0.00051 -0.00013 0.00077 0.00105 -0.00049 0.00027 -0.00077 0.00314 0.00260 0.00222 0.00152 0.00155 0.00084 -0.00088 -0.00161 -0.00158 0.00044 -0.00030 -0.00026 -0.00569 -0.00367 -0.00401 0.00038 0.00090 -0.00107 0.00088 0.00140 -0.00058 -0.00050 0.00019 -0.00067 -0.00029 0.00040 -0.00046 0.00018 0.00399 0.00122 -0.00020 0.00362 0.00084 -0.00069 -0.00043 0.00036 -0.00062 -0.00036 0.00043 -0.00007 0.00082 -0.00118 -0.00246 -0.00108 -0.00053 -0.00127 0.00331 0.00337 0.00016 -0.00017 0.00030 -0.00258 -0.00208 -0.00106 0.00068 0.00017 0.00150 0.00098 0.00070 0.00019 -0.00581 -0.00663 -0.00567 -0.00045 0.00005 -0.00060 -0.00011 0.00151 0.00200 0.00480 0.00615 1.84232 1.84350 3.15202 3.56076 3.52872 3.14798 1.87848 1.87954 1.81744 1.84225 1.84384 3.14172 3.57848 1.84218 1.84257 3.16644 3.58743 3.53547 3.58225 1.81544 1.81766 3.55306 1.88353 3.56472 1.81692 1.88582 3.14128 1.88532 1.81730 1.84305 1.84317 1.82836 1.95882 1.96022 2.84981 1.83026 1.85251 1.95196 2.78200 1.82537 1.85759 1.84462 2.76415 2.78182 1.85237 2.20874 1.86574 1.92823 1.86463 1.88529 2.15342 1.56515 2.04363 2.13101 1.73517 1.74231 1.87347 2.17205 1.72432 1.64053 2.21989 1.67839 2.21055 1.71709 1.87731 1.61900 1.85472 2.15501 1.73878 2.16803 1.87035 1.88448 1.87469 1.85641 2.81157 3.00123 2.95624 3.01919 2.98984 2.97987 2.92292 3.11041 3.11153 2.97428 3.09842 3.19953 2.97742 3.30103 3.18068 3.31197 2.90567 0.54058 -1.59094 1.10987 -2.79409 -0.91097 1.46826 0.19376 -1.55152 2.56232 2.25020 0.50492 -1.66443 -2.78161 -0.73202 1.02591 -2.36494 1.62764 -0.48613 -0.43516 -2.72577 1.44365 1.77675 0.13838 -2.12758 -0.17551 -1.81388 2.20334 1.97296 -2.06178 0.22517 0.07477 2.32321 -1.67302 0.78124 -3.06273 -0.85159 -1.39636 1.04286 -3.02919 1.13151 -0.93709 0.94223 -2.83579 -0.78372 1.24390 -0.70382 -1.09812 0.85891 -1.07114 2.70172 0.61904 -1.01801 0.84977 2.91815 2.24693 0.29387 0.32615 -1.62691 -1.87059 2.45954 -1.54318 2.28598 0.22372 -0.23531 1.71951 -1.87616 0.07866 2.07076 -2.25761 -0.29544 1.71888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000008 0.006080 0.001118 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.175539e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 612.4460442899 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) -0.0257165282 0.000000 0.974987 0.000000 0.975536 1.544840 0.000000 3.400276 3.640306 3.569110 0.000000 1.667817 2.227220 2.229049 2.164164 0.000000 3.497287 2.527139 3.835338 5.323518 4.505600 0.000000 4.224197 4.382347 3.596976 3.303946 4.211179 5.699989 0.000000 4.585795 4.540120 3.994590 3.771690 4.725635 5.413689 0.974917 0.000000 3.874351 3.371202 3.366313 5.419452 5.067222 3.190263 3.848143 3.415332 0.000000 4.363119 3.878559 3.845588 5.259793 5.307072 3.657383 3.402375 2.772968 0.974831 0.000000 4.015353 4.183043 3.584645 2.406516 3.662026 5.590318 0.975699 1.546140 4.290280 3.870770 0.000000 3.417271 3.150016 2.725238 5.094014 4.630783 3.679704 3.363733 3.150690 0.975087 1.542436 3.881474 0.000000 2.656779 3.138889 3.136286 1.665661 0.994655 5.228128 4.393303 4.955181 5.813053 5.927963 3.676928 5.398529 0.000000 3.126118 3.787204 3.551424 2.367491 1.570954 6.031494 4.908789 5.587323 6.518463 6.678342 4.237011 6.006458 0.960693 0.000000 3.986279 4.084181 4.007826 0.994056 3.020528 5.443881 2.830705 3.150690 5.238752 4.905692 1.870914 4.996424 2.648403 3.347233 0.000000 4.870521 4.981645 4.934611 1.570871 3.731437 6.254316 3.495727 3.796548 6.136924 5.737515 2.530567 5.922318 3.152813 3.733651 0.961866 0.000000 2.831040 1.882866 3.078398 4.475749 3.786281 0.961760 4.755210 4.513051 2.656608 3.046120 4.635082 3.020078 4.501292 5.326039 4.568141 5.415809 0.000000 3.084964 2.269674 3.017420 4.808991 4.224298 1.577752 4.377412 4.050772 1.675817 2.164230 4.459864 2.154283 4.981770 5.771566 4.789706 5.680227 0.996693 0.000000 5.177029 4.766026 4.741655 4.763481 5.577309 4.673662 2.826794 1.893117 2.827593 1.898875 3.128165 3.140671 5.907845 6.708030 4.091960 4.711914 3.960935 3.417457 0.000000 6.121763 5.674324 5.702145 5.509807 6.476273 5.334065 3.559714 2.589463 3.556644 2.591354 3.854194 3.969401 6.751635 7.564172 4.748267 5.242842 4.711992 4.179810 0.961486 0.000000 4.786425 4.299538 4.528238 4.169113 5.040508 4.128807 3.017586 2.232711 3.037670 2.270354 3.012354 3.399322 5.315942 6.179545 3.513576 4.123977 3.411445 3.098814 0.997921 1.580654 0.000000 2.828010 3.133441 1.867371 4.299318 3.743960 4.785271 2.650849 3.023228 2.829191 3.119981 3.139486 1.895438 4.440399 4.817984 4.387585 5.290515 3.971286 3.448184 4.020703 4.927633 4.208625 0.000000 3.206294 3.483117 2.350366 3.759810 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2.265096 3.046054 3.691999 2.164606 4.390753 4.152662 5.351258 0.975326 1.561465 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:1.4086,-2.018,.0361;.7891,-1.9861,-.7162;.8562,-1.8404,.8203;2.396,1.2305,-.1478;2.6521,-.9183,-.1249;-.9342,-2.1525,-2.5571;-.2497,1.4329,1.8209;-1.0581,1.6308,1.3132;-2.3946,-1.2866,.1439;-2.6167,-.3374,.1357;.4846,1.7005,1.2367;-1.8308,-1.3997,.9314;3.2984,-.1678,-.2163;4.0587,-.386,.3289;1.7124,1.9522,-.1523;2.1809,2.7791,-.3005;-.6573,-1.5668,-1.8463;-1.3912,-1.5505,-1.1721;-2.357,1.5334,-.0605;-3.0285,2.1884,-.2717;-1.7091,1.5117,-.8192;-.3486,-1.2018,2.0961;-.2626,-.2078,2.0881;-.3438,-1.4795,3.0168;-.4411,1.2521,-1.8628;.3831,1.4893,-1.3984;-.3945,.2927,-2.0322; 0.8099578 0.6496868 0.5848689 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= 3.13D-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 -688.292035098412 -688.292035098 1 6.860734899403e+02 -2.853169377439e+03 8.663835246388e+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= 3.95D+01 1.11D+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= 1.69D+00 1.84D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.38D-02 1.57D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.02D-05 1.12D-03. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.76D-08 2.45D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 3.65D-11 5.24D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 2.48D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 79.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.080 -0.320 79.877 -0.115 0.151 76.340 95.090 -0.566 93.671 0.474 -0.103 91.415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4184S Thu Sep 29 21:42:47 2022 -19.14147 -19.13694 -19.13694 -19.13643 -19.12500 -19.11831 -19.11743 -19.11704 -19.11172 -1.03662 -1.03094 -1.02645 -1.02542 -1.01409 -1.00567 -1.00417 -0.99790 -0.99447 -0.55974 -0.55501 -0.55296 -0.55239 -0.53765 -0.53260 -0.52936 -0.52704 -0.52392 -0.45168 -0.43893 -0.42273 -0.41653 -0.40545 -0.38907 -0.38756 -0.38215 -0.35951 -0.33969 -0.33481 -0.33427 -0.33290 -0.32452 -0.32098 -0.31598 -0.31502 -0.31020 -0.00573 0.02327 0.03004 0.03276 0.04977 0.08571 0.08840 0.09442 0.09746 0.10450 0.10860 0.12757 0.13480 0.13897 0.14931 0.14983 0.15617 0.16290 0.16649 0.18142 0.18546 0.19527 0.19891 0.20629 0.21061 0.22068 0.22277 0.23324 0.23660 0.24250 0.24474 0.25134 0.25462 0.25869 0.26355 0.26916 0.27542 0.27623 0.27877 0.28700 0.29265 0.29447 0.29734 0.30661 0.30986 0.32307 0.34300 0.40284 0.43913 0.44066 0.44481 0.45192 0.46965 0.47897 0.49635 0.52359 0.52633 0.53973 0.55029 0.56069 0.56592 0.57254 0.58135 0.59561 0.59771 0.60654 0.61429 0.62636 0.64547 0.65303 0.66580 0.66938 0.92024 0.93048 0.94689 0.95188 0.96968 0.97439 0.97673 0.98995 0.99292 1.00891 1.01645 1.03031 1.03664 1.04223 1.05495 1.05665 1.05919 1.06775 1.07259 1.07709 1.09004 1.09615 1.10470 1.10830 1.12058 1.13214 1.16834 1.20425 1.23267 1.25367 1.27042 1.27594 1.28963 1.30098 1.30835 1.31615 1.33032 1.35052 1.35751 1.37678 1.37775 1.39670 1.40445 1.41684 1.42478 1.43506 1.45507 1.48230 1.49280 1.50183 1.52128 1.53258 1.54018 1.55947 1.57154 1.59317 1.59905 1.61622 1.62084 1.64157 1.66690 1.70441 1.72622 1.74149 1.74440 1.76076 1.78679 1.80483 1.80941 1.81897 1.83551 1.85058 2.02211 2.02504 2.02924 2.03300 2.03726 2.17589 2.20850 2.21497 2.24173 2.27991 2.30539 2.30827 2.31385 2.32677 2.36369 2.39064 2.40408 2.42726 2.47508 2.50190 2.51867 2.52402 2.53102 2.62129 2.64177 2.65350 2.66393 2.70157 2.70616 2.73112 2.75009 2.76803 2.80447 2.82027 2.84493 2.87883 3.05211 3.06678 3.07125 3.08005 3.10916 3.11307 3.11934 3.12814 3.12923 3.14102 3.14397 3.15305 3.15531 3.18415 3.19053 3.19389 3.20419 3.21626 3.29646 3.30202 3.30862 3.31374 3.31840 3.33305 3.34742 3.36154 3.37794 3.66031 3.66563 3.68988 3.69059 3.70478 3.74944 3.75608 3.76542 3.77331 3.89191 3.89762 3.90440 3.91151 3.91381 3.93013 3.93744 3.94192 3.95099 4.96824 5.00151 5.00654 5.00804 5.01598 5.01920 5.02518 5.03561 5.06823 5.36887 5.37402 5.39646 5.40595 5.42861 5.43792 5.47990 5.48093 5.49546 5.64692 5.65350 5.66436 5.66838 5.67655 5.68389 5.70212 5.72677 5.75368 49.86862 49.90062 49.91128 49.91816 49.92065 49.92765 49.94382 49.94882 49.96154 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 -0.665932 0.343463 0.363167 0.421075 0.421665 0.301252 -0.635017 0.333656 -0.629727 0.347445 0.357322 0.338462 -0.705060 0.275263 -0.749235 0.297643 -0.754446 0.398339 -0.761515 0.308490 0.398377 -0.770510 0.408127 0.302099 -0.657436 0.350836 0.362196 -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 0.040698 0.055961 0.056181 -0.008131 -0.030517 -0.054855 -0.054647 -0.060284 0.055596 -0.00000 2.19614168e-01 5.07633578e-01 2.62695381e-01 8.30802201e+01 -3.19939998e-01 7.98768862e+01 -1.14924853e-01 1.50736477e-01 7.63396384e+01 -3.1601 -0.7150 -0.0008 0.0003 0.0008 2.8646 51.1065 59.8603 67.6105 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 51.1064 59.8602 67.6103 74.4650 78.6452 83.3462 86.3024 119.4061 172.0032 179.3469 183.2454 186.4987 192.9903 211.7468 218.3961 221.6245 241.6360 287.8187 289.4257 300.3708 305.2267 308.6825 323.9767 331.8740 333.6151 354.3139 462.3250 463.6009 479.5820 498.1671 536.3551 552.7276 578.4805 620.8176 629.4503 663.4568 687.7179 716.6613 724.2433 759.9638 772.8733 789.9974 863.3211 908.4594 972.6769 1019.2624 1075.0413 1123.0178 1635.9777 1640.1168 1653.7202 1656.6464 1680.0779 1692.7644 1706.7049 1715.2730 1735.1816 3146.3189 3170.3331 3206.4805 3210.0131 3297.3795 3587.1827 3597.8535 3601.3853 3614.8295 3619.9091 3650.6939 3656.8312 3673.5213 3878.6449 3879.7383 3880.6980 3883.0218 3892.3220 4.6268 6.3957 6.4676 6.5920 6.3139 6.5290 6.4980 7.8638 4.4829 5.4173 5.1361 5.2237 4.7731 4.7573 5.3401 4.4845 1.2881 5.3861 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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:.8338,-2.2059,.682;.8802,-1.5336,1.3866;1.2568,-1.7859,-.0902;-2.2733,-1.3806,-.4254;-.7337,-2.6796,.3657;1.2935,.1647,3.2119;-.3551,.6182,-2.2256;-.2537,1.4912,-1.8036;2.3188,1.3643,.4393;1.6972,2.03,.0919;-1.1517,.2326,-1.8149;2.3771,.6923,-.2649;-1.6899,-2.8347,.14;-1.7372,-3.6836,-.3073;-2.4726,-.4386,-.6725;-3.4132,-.3948,-.8686;.9351,.0997,2.3217;1.542,.6118,1.7193;.0407,2.7829,-.4513;-.1838,3.7173,-.4826;-.5452,2.3557,.2343;1.836,-.6678,-1.4691;1.0163,-.2406,-1.8447;2.3637,-.9721,-2.2133;-1.3726,1.3336,1.2517;-1.8348,.6731,.7026;-.7107,.8424,1.7732; 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 CONF4 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 45 612.4460442899 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) -0.0257165282 0.000000 0.974987 0.000000 0.975536 1.544840 0.000000 3.400276 3.640306 3.569110 0.000000 1.667817 2.227220 2.229049 2.164164 0.000000 3.497287 2.527139 3.835338 5.323518 4.505600 0.000000 4.224197 4.382347 3.596976 3.303946 4.211179 5.699989 0.000000 4.585795 4.540120 3.994590 3.771690 4.725635 5.413689 0.974917 0.000000 3.874351 3.371202 3.366313 5.419452 5.067222 3.190263 3.848143 3.415332 0.000000 4.363119 3.878559 3.845588 5.259793 5.307072 3.657383 3.402375 2.772968 0.974831 0.000000 4.015353 4.183043 3.584645 2.406516 3.662026 5.590318 0.975699 1.546140 4.290280 3.870770 0.000000 3.417271 3.150016 2.725238 5.094014 4.630783 3.679704 3.363733 3.150690 0.975087 1.542436 3.881474 0.000000 2.656779 3.138889 3.136286 1.665661 0.994655 5.228128 4.393303 4.955181 5.813053 5.927963 3.676928 5.398529 0.000000 3.126118 3.787204 3.551424 2.367491 1.570954 6.031494 4.908789 5.587323 6.518463 6.678342 4.237011 6.006458 0.960693 0.000000 3.986279 4.084181 4.007826 0.994056 3.020528 5.443881 2.830705 3.150690 5.238752 4.905692 1.870914 4.996424 2.648403 3.347233 0.000000 4.870521 4.981645 4.934611 1.570871 3.731437 6.254316 3.495727 3.796548 6.136924 5.737515 2.530567 5.922318 3.152813 3.733651 0.961866 0.000000 2.831040 1.882866 3.078398 4.475749 3.786281 0.961760 4.755210 4.513051 2.656608 3.046120 4.635082 3.020078 4.501292 5.326039 4.568141 5.415809 0.000000 3.084964 2.269674 3.017420 4.808991 4.224298 1.577752 4.377412 4.050772 1.675817 2.164230 4.459864 2.154283 4.981770 5.771566 4.789706 5.680227 0.996693 0.000000 5.177029 4.766026 4.741655 4.763481 5.577309 4.673662 2.826794 1.893117 2.827593 1.898875 3.128165 3.140671 5.907845 6.708030 4.091960 4.711914 3.960935 3.417457 0.000000 6.121763 5.674324 5.702145 5.509807 6.476273 5.334065 3.559714 2.589463 3.556644 2.591354 3.854194 3.969401 6.751635 7.564172 4.748267 5.242842 4.711992 4.179810 0.961486 0.000000 4.786425 4.299538 4.528238 4.169113 5.040508 4.128807 3.017586 2.232711 3.037670 2.270354 3.012354 3.399322 5.315942 6.179545 3.513576 4.123977 3.411445 3.098814 0.997921 1.580654 0.000000 2.828010 3.133441 1.867371 4.299318 3.743960 4.785271 2.650849 3.023228 2.829191 3.119981 3.139486 1.895438 4.440399 4.817984 4.387585 5.290515 3.971286 3.448184 4.020703 4.927633 4.208625 0.000000 3.206294 3.483117 2.350366 3.759810 3.727913 5.080355 1.662365 2.147960 3.080367 3.061014 2.219240 2.284223 4.241781 4.669075 3.685892 4.538468 4.181107 3.702069 3.469121 4.354344 3.674344 0.997709 0.000000 3.499350 3.933850 2.528793 4.986503 4.377226 5.645321 3.149768 3.617525 3.535071 3.843313 3.737332 2.562544 5.043706 5.272785 5.103706 5.959366 4.873993 4.318491 4.754023 5.610297 5.052307 0.961683 1.576803 0.000000 4.209581 3.648842 4.294828 3.315253 4.159197 3.509475 3.693077 3.257507 3.779901 3.354642 3.265721 4.095247 4.325636 5.266440 2.837852 3.412814 2.827154 3.038801 2.645420 3.178504 1.662650 4.658660 4.215754 5.593006 0.000000 3.925604 3.564900 4.029037 2.383837 3.544942 4.042333 3.281360 3.074107 4.218954 3.832613 2.645507 4.321561 3.555602 4.473291 1.879879 2.470006 3.259193 3.527006 3.049656 3.660237 2.171030 4.470897 3.930980 5.369927 0.975331 0.000000 3.587247 2.885467 3.775095 3.495350 3.792932 2.558491 4.020844 3.663721 3.351099 3.167801 3.666137 3.702763 4.140933 5.085947 3.275185 3.976614 1.887115 2.265096 3.046054 3.691999 2.164606 4.390753 4.152662 5.351258 0.975326 1.561465 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:1.4086,-2.018,.0361;.7891,-1.9861,-.7162;.8562,-1.8404,.8203;2.396,1.2305,-.1478;2.6521,-.9183,-.1249;-.9342,-2.1525,-2.5571;-.2497,1.4329,1.8209;-1.0581,1.6308,1.3132;-2.3946,-1.2866,.1439;-2.6167,-.3374,.1357;.4846,1.7005,1.2367;-1.8308,-1.3997,.9314;3.2984,-.1678,-.2163;4.0587,-.386,.3289;1.7124,1.9522,-.1523;2.1809,2.7791,-.3005;-.6573,-1.5668,-1.8463;-1.3912,-1.5505,-1.1721;-2.357,1.5334,-.0605;-3.0285,2.1884,-.2717;-1.7091,1.5117,-.8192;-.3486,-1.2018,2.0961;-.2626,-.2078,2.0881;-.3438,-1.4795,3.0168;-.4411,1.2521,-1.8628;.3831,1.4893,-1.3984;-.3945,.2927,-2.0322; 0.8099578 0.6496868 0.5848689 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= 3.13D-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 -688.292035098425 -688.292035098 1 6.860734826937e+02 -2.853169375633e+03 8.663835300790e+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. PT51S Thu Sep 29 21:42:53 2022 -19.14147 -19.13694 -19.13694 -19.13643 -19.12500 -19.11831 -19.11743 -19.11704 -19.11172 -1.03662 -1.03094 -1.02645 -1.02542 -1.01409 -1.00567 -1.00417 -0.99790 -0.99447 -0.55974 -0.55501 -0.55296 -0.55239 -0.53765 -0.53260 -0.52936 -0.52704 -0.52392 -0.45168 -0.43893 -0.42273 -0.41653 -0.40545 -0.38907 -0.38756 -0.38215 -0.35951 -0.33969 -0.33481 -0.33427 -0.33290 -0.32452 -0.32097 -0.31598 -0.31502 -0.31020 -0.00573 0.02327 0.03004 0.03276 0.04977 0.08571 0.08840 0.09442 0.09746 0.10450 0.10860 0.12757 0.13480 0.13897 0.14931 0.14983 0.15617 0.16290 0.16649 0.18142 0.18546 0.19527 0.19891 0.20629 0.21061 0.22068 0.22277 0.23324 0.23660 0.24250 0.24474 0.25134 0.25462 0.25869 0.26355 0.26916 0.27542 0.27623 0.27877 0.28700 0.29265 0.29447 0.29734 0.30661 0.30986 0.32307 0.34300 0.40284 0.43913 0.44066 0.44481 0.45192 0.46965 0.47897 0.49635 0.52359 0.52633 0.53973 0.55029 0.56069 0.56592 0.57254 0.58135 0.59561 0.59771 0.60654 0.61429 0.62636 0.64547 0.65303 0.66580 0.66938 0.92024 0.93048 0.94689 0.95188 0.96968 0.97439 0.97673 0.98995 0.99292 1.00891 1.01645 1.03031 1.03664 1.04223 1.05495 1.05665 1.05919 1.06775 1.07259 1.07709 1.09004 1.09615 1.10470 1.10830 1.12058 1.13214 1.16834 1.20425 1.23267 1.25367 1.27042 1.27594 1.28963 1.30098 1.30835 1.31615 1.33032 1.35052 1.35751 1.37678 1.37775 1.39670 1.40445 1.41684 1.42478 1.43506 1.45507 1.48230 1.49280 1.50183 1.52128 1.53258 1.54018 1.55947 1.57154 1.59317 1.59905 1.61622 1.62084 1.64157 1.66690 1.70441 1.72622 1.74149 1.74440 1.76076 1.78679 1.80483 1.80941 1.81897 1.83551 1.85058 2.02211 2.02504 2.02924 2.03300 2.03726 2.17589 2.20850 2.21497 2.24173 2.27991 2.30539 2.30827 2.31385 2.32677 2.36369 2.39064 2.40408 2.42726 2.47508 2.50190 2.51867 2.52402 2.53102 2.62129 2.64177 2.65350 2.66393 2.70157 2.70616 2.73112 2.75009 2.76803 2.80447 2.82027 2.84493 2.87883 3.05211 3.06678 3.07125 3.08005 3.10916 3.11307 3.11934 3.12814 3.12923 3.14102 3.14397 3.15305 3.15531 3.18415 3.19053 3.19389 3.20419 3.21626 3.29646 3.30202 3.30862 3.31374 3.31840 3.33305 3.34742 3.36154 3.37794 3.66031 3.66563 3.68988 3.69059 3.70478 3.74944 3.75608 3.76542 3.77331 3.89191 3.89762 3.90440 3.91151 3.91381 3.93013 3.93744 3.94192 3.95099 4.96824 5.00151 5.00654 5.00804 5.01598 5.01920 5.02518 5.03561 5.06823 5.36887 5.37402 5.39646 5.40595 5.42861 5.43792 5.47990 5.48093 5.49546 5.64692 5.65350 5.66436 5.66838 5.67655 5.68389 5.70212 5.72677 5.75368 49.86862 49.90062 49.91128 49.91816 49.92065 49.92765 49.94382 49.94882 49.96154 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 -0.665932 0.343463 0.363167 0.421075 0.421665 0.301252 -0.635017 0.333656 -0.629726 0.347445 0.357322 0.338462 -0.705060 0.275263 -0.749235 0.297643 -0.754446 0.398339 -0.761515 0.308490 0.398377 -0.770510 0.408127 0.302099 -0.657436 0.350836 0.362195 -0.00000 0.5582 1.2903 0.6677 1.5564 -53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118 2.2893 -0.5938 -1.6955 0.8594 5.5781 -0.8118 32.9121 32.9707 14.3155 -2.3064 40.2319 10.2132 -7.8745 -44.4808 -13.2335 -6.6607 -1011.2609 -795.3785 -580.5951 -88.5977 90.8367 49.7227 4.4843 7.9082 -6.2972 -285.8211 -310.1485 -228.1597 -11.7721 10.2586 25.7623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920351 RMSD=1.901e-09 Dipole=-0.4205317,0.022691,-0.4444875 Quadrupole=-0.5920456,1.8630145,-1.2709689,0.2593793,2.0717647,3.6378801 PG=C01 [X(H18O9)] 0 0.8338091535 -2.2058946698 0.682042064 0 0.8802161759 -1.5335960931 1.386642252 0 1.2568053096 -1.7859021079 -0.0901961481 0 -2.2733425112 -1.3806316545 -0.4253998645 0 -0.7337064434 -2.6796127817 0.3656581122 0 1.2934608875 0.1647008982 3.2118669646 0 -0.3550885436 0.6182444979 -2.2256377556 0 -0.2537220847 1.4911995655 -1.8035741815 0 2.3188387948 1.3643075495 0.4392644197 0 1.6971838105 2.0300433443 0.0919378427 0 -1.1516753518 0.2325888645 -1.814897144 0 2.3770536516 0.6922939693 -0.2648690675 0 -1.6899355033 -2.8347127613 0.1400298665 0 -1.7372294843 -3.6835958762 -0.3072871711 0 -2.4725914895 -0.4386310604 -0.6725478389 0 -3.4132416741 -0.3948203495 -0.8686178611 0 0.9350982169 0.0997370709 2.3217335613 0 1.5419694793 0.6118208427 1.7193424926 0 0.0407385547 2.7829141558 -0.4512957489 0 -0.1838443676 3.7172799636 -0.4825888546 0 -0.5451874298 2.3556539706 0.234259736 0 1.8359931217 -0.6677645843 -1.4691030109 0 1.0163344235 -0.2405620008 -1.8447097115 0 2.3636713172 -0.9721105723 -2.2132559229 0 -1.3725940615 1.3335768057 1.2516892365 0 -1.8347667173 0.6731054287 0.702649042 0 -0.7107147421 0.8424203442 1.7731694825 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:.8338,-2.2059,.682;.8802,-1.5336,1.3866;1.2568,-1.7859,-.0902;-2.2733,-1.3806,-.4254;-.7337,-2.6796,.3657;1.2935,.1647,3.2119;-.3551,.6182,-2.2256;-.2537,1.4912,-1.8036;2.3188,1.3643,.4393;1.6972,2.03,.0919;-1.1517,.2326,-1.8149;2.3771,.6923,-.2649;-1.6899,-2.8347,.14;-1.7372,-3.6836,-.3073;-2.4726,-.4386,-.6725;-3.4132,-.3948,-.8686;.9351,.0997,2.3217;1.542,.6118,1.7193;.0407,2.7829,-.4513;-.1838,3.7173,-.4826;-.5452,2.3557,.2343;1.836,-.6678,-1.4691;1.0163,-.2406,-1.8447;2.3637,-.9721,-2.2133;-1.3726,1.3336,1.2517;-1.8348,.6731,.7026;-.7107,.8424,1.7732; 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 CONF4 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 45 612.4460442899 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) -0.0257165282 0.000000 0.974987 0.000000 0.975536 1.544840 0.000000 3.400276 3.640306 3.569110 0.000000 1.667817 2.227220 2.229049 2.164164 0.000000 3.497287 2.527139 3.835338 5.323518 4.505600 0.000000 4.224197 4.382347 3.596976 3.303946 4.211179 5.699989 0.000000 4.585795 4.540120 3.994590 3.771690 4.725635 5.413689 0.974917 0.000000 3.874351 3.371202 3.366313 5.419452 5.067222 3.190263 3.848143 3.415332 0.000000 4.363119 3.878559 3.845588 5.259793 5.307072 3.657383 3.402375 2.772968 0.974831 0.000000 4.015353 4.183043 3.584645 2.406516 3.662026 5.590318 0.975699 1.546140 4.290280 3.870770 0.000000 3.417271 3.150016 2.725238 5.094014 4.630783 3.679704 3.363733 3.150690 0.975087 1.542436 3.881474 0.000000 2.656779 3.138889 3.136286 1.665661 0.994655 5.228128 4.393303 4.955181 5.813053 5.927963 3.676928 5.398529 0.000000 3.126118 3.787204 3.551424 2.367491 1.570954 6.031494 4.908789 5.587323 6.518463 6.678342 4.237011 6.006458 0.960693 0.000000 3.986279 4.084181 4.007826 0.994056 3.020528 5.443881 2.830705 3.150690 5.238752 4.905692 1.870914 4.996424 2.648403 3.347233 0.000000 4.870521 4.981645 4.934611 1.570871 3.731437 6.254316 3.495727 3.796548 6.136924 5.737515 2.530567 5.922318 3.152813 3.733651 0.961866 0.000000 2.831040 1.882866 3.078398 4.475749 3.786281 0.961760 4.755210 4.513051 2.656608 3.046120 4.635082 3.020078 4.501292 5.326039 4.568141 5.415809 0.000000 3.084964 2.269674 3.017420 4.808991 4.224298 1.577752 4.377412 4.050772 1.675817 2.164230 4.459864 2.154283 4.981770 5.771566 4.789706 5.680227 0.996693 0.000000 5.177029 4.766026 4.741655 4.763481 5.577309 4.673662 2.826794 1.893117 2.827593 1.898875 3.128165 3.140671 5.907845 6.708030 4.091960 4.711914 3.960935 3.417457 0.000000 6.121763 5.674324 5.702145 5.509807 6.476273 5.334065 3.559714 2.589463 3.556644 2.591354 3.854194 3.969401 6.751635 7.564172 4.748267 5.242842 4.711992 4.179810 0.961486 0.000000 4.786425 4.299538 4.528238 4.169113 5.040508 4.128807 3.017586 2.232711 3.037670 2.270354 3.012354 3.399322 5.315942 6.179545 3.513576 4.123977 3.411445 3.098814 0.997921 1.580654 0.000000 2.828010 3.133441 1.867371 4.299318 3.743960 4.785271 2.650849 3.023228 2.829191 3.119981 3.139486 1.895438 4.440399 4.817984 4.387585 5.290515 3.971286 3.448184 4.020703 4.927633 4.208625 0.000000 3.206294 3.483117 2.350366 3.759810 3.727913 5.080355 1.662365 2.147960 3.080367 3.061014 2.219240 2.284223 4.241781 4.669075 3.685892 4.538468 4.181107 3.702069 3.469121 4.354344 3.674344 0.997709 0.000000 3.499350 3.933850 2.528793 4.986503 4.377226 5.645321 3.149768 3.617525 3.535071 3.843313 3.737332 2.562544 5.043706 5.272785 5.103706 5.959366 4.873993 4.318491 4.754023 5.610297 5.052307 0.961683 1.576803 0.000000 4.209581 3.648842 4.294828 3.315253 4.159197 3.509475 3.693077 3.257507 3.779901 3.354642 3.265721 4.095247 4.325636 5.266440 2.837852 3.412814 2.827154 3.038801 2.645420 3.178504 1.662650 4.658660 4.215754 5.593006 0.000000 3.925604 3.564900 4.029037 2.383837 3.544942 4.042333 3.281360 3.074107 4.218954 3.832613 2.645507 4.321561 3.555602 4.473291 1.879879 2.470006 3.259193 3.527006 3.049656 3.660237 2.171030 4.470897 3.930980 5.369927 0.975331 0.000000 3.587247 2.885467 3.775095 3.495350 3.792932 2.558491 4.020844 3.663721 3.351099 3.167801 3.666137 3.702763 4.140933 5.085947 3.275185 3.976614 1.887115 2.265096 3.046054 3.691999 2.164606 4.390753 4.152662 5.351258 0.975326 1.561465 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:1.4086,-2.018,.0361;.7891,-1.9861,-.7162;.8562,-1.8404,.8203;2.396,1.2305,-.1478;2.6521,-.9183,-.1249;-.9342,-2.1525,-2.5571;-.2497,1.4329,1.8209;-1.0581,1.6308,1.3132;-2.3946,-1.2866,.1439;-2.6167,-.3374,.1357;.4846,1.7005,1.2367;-1.8308,-1.3997,.9314;3.2984,-.1678,-.2163;4.0587,-.386,.3289;1.7124,1.9522,-.1523;2.1809,2.7791,-.3005;-.6573,-1.5668,-1.8463;-1.3912,-1.5505,-1.1721;-2.357,1.5334,-.0605;-3.0285,2.1884,-.2717;-1.7091,1.5117,-.8192;-.3486,-1.2018,2.0961;-.2626,-.2078,2.0881;-.3438,-1.4795,3.0168;-.4411,1.2521,-1.8628;.3831,1.4893,-1.3984;-.3945,.2927,-2.0322; 0.8099578 0.6496868 0.5848689 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= 3.13D-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 -688.292035098425 -688.292035098 1 6.860734826937e+02 -2.853169375633e+03 8.663835300790e+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 7.4815 165.72 0.0178 0.000 45 46 0.68941 45 48 0.10742 -688.017095553 2 Singlet-A 7.5864 163.43 0.0419 0.000 43 46 0.31811 44 46 0.61753 3 Singlet-A 7.6367 162.35 0.0572 0.000 43 46 0.60953 44 46 -0.31189 4 Singlet-A 7.7407 160.17 0.0383 0.000 42 46 0.67928 5 Singlet-A 7.7922 159.11 0.0160 0.000 41 46 0.64302 41 47 -0.18222 45 47 0.10081 6 Singlet-A 8.0120 154.75 0.0192 0.000 38 46 -0.27486 38 48 0.11965 39 46 0.55143 39 49 0.11843 40 46 -0.19386 40 48 -0.10298 7 Singlet-A 8.0271 154.46 0.0711 0.000 38 46 -0.28480 38 48 0.11386 40 46 0.58284 40 47 0.10131 8 Singlet-A 8.0372 154.26 0.0437 0.000 38 46 0.49863 38 47 0.11656 39 46 0.33365 39 48 0.11264 40 46 0.22885 40 49 -0.16879 9 Singlet-A 8.1264 152.57 0.0765 0.000 37 46 0.63210 37 47 -0.21992 10 Singlet-A 8.3472 148.53 0.0061 0.000 41 46 -0.15377 45 47 0.64778 45 50 -0.14797 11 Singlet-A 8.4534 146.67 0.0095 0.000 43 47 0.28524 44 47 0.62401 12 Singlet-A 8.5258 145.42 0.0078 0.000 42 47 0.16682 43 47 0.24354 45 48 0.43995 45 49 0.39306 13 Singlet-A 8.5351 145.26 0.0114 0.000 42 47 0.26769 43 47 0.44965 43 49 0.11525 44 47 -0.15874 44 48 0.14147 45 48 -0.14615 45 49 -0.32727 14 Singlet-A 8.5514 144.99 0.0009 0.000 41 46 -0.11457 41 47 -0.29736 41 50 0.16768 43 47 0.19952 44 47 -0.10027 45 46 0.11035 45 48 -0.32658 45 49 0.38368 45 50 -0.14101 15 Singlet-A 8.5839 144.44 0.0016 0.000 36 46 -0.13488 43 47 -0.11871 43 48 0.26272 43 49 0.12265 44 47 0.10768 44 48 0.46154 44 49 -0.32555 16 Singlet-A 8.6020 144.13 0.0003 0.000 42 47 0.29436 43 47 -0.12742 43 48 0.48562 43 49 0.12268 44 48 -0.18755 44 49 0.13902 45 48 -0.13736 17 Singlet-A 8.6351 143.58 0.0146 0.000 41 46 0.13914 41 47 0.30232 42 47 0.25271 43 47 -0.10988 43 48 -0.29745 44 48 0.14218 44 49 -0.12463 45 47 0.11497 45 48 -0.27648 45 49 0.20345 18 Singlet-A 8.6555 143.24 0.0239 0.000 41 47 -0.30485 42 47 0.26300 42 49 -0.17023 43 47 -0.12964 43 48 -0.18608 43 49 0.39200 44 48 -0.11504 44 49 -0.12055 45 48 0.12194 19 Singlet-A 8.6852 142.75 0.0099 0.000 36 46 0.16956 41 47 -0.21569 42 47 0.25553 42 49 0.12382 43 47 -0.11482 43 49 -0.24838 44 47 0.11266 44 48 0.32193 44 49 0.31370 20 Singlet-A 8.7098 142.35 0.0146 0.000 41 47 0.15344 42 47 -0.20736 42 48 0.43196 43 49 0.24441 44 48 0.13941 44 49 0.28495 PT3413.900S Thu Sep 29 21:50:01 2022 -19.14147 -19.13694 -19.13694 -19.13643 -19.12500 -19.11831 -19.11743 -19.11704 -19.11172 -1.03662 -1.03094 -1.02645 -1.02542 -1.01409 -1.00567 -1.00417 -0.99790 -0.99447 -0.55974 -0.55501 -0.55296 -0.55239 -0.53765 -0.53260 -0.52936 -0.52704 -0.52392 -0.45168 -0.43893 -0.42273 -0.41653 -0.40545 -0.38907 -0.38756 -0.38215 -0.35951 -0.33969 -0.33481 -0.33427 -0.33290 -0.32452 -0.32097 -0.31598 -0.31502 -0.31020 -0.00573 0.02327 0.03004 0.03276 0.04977 0.08571 0.08840 0.09442 0.09746 0.10450 0.10860 0.12757 0.13480 0.13897 0.14931 0.14983 0.15617 0.16290 0.16649 0.18142 0.18546 0.19527 0.19891 0.20629 0.21061 0.22068 0.22277 0.23324 0.23660 0.24250 0.24474 0.25134 0.25462 0.25869 0.26355 0.26916 0.27542 0.27623 0.27877 0.28700 0.29265 0.29447 0.29734 0.30661 0.30986 0.32307 0.34300 0.40284 0.43913 0.44066 0.44481 0.45192 0.46965 0.47897 0.49635 0.52359 0.52633 0.53973 0.55029 0.56069 0.56592 0.57254 0.58135 0.59561 0.59771 0.60654 0.61429 0.62636 0.64547 0.65303 0.66580 0.66938 0.92024 0.93048 0.94689 0.95188 0.96968 0.97439 0.97673 0.98995 0.99292 1.00891 1.01645 1.03031 1.03664 1.04223 1.05495 1.05665 1.05919 1.06775 1.07259 1.07709 1.09004 1.09615 1.10470 1.10830 1.12058 1.13214 1.16834 1.20425 1.23267 1.25367 1.27042 1.27594 1.28963 1.30098 1.30835 1.31615 1.33032 1.35052 1.35751 1.37678 1.37775 1.39670 1.40445 1.41684 1.42478 1.43506 1.45507 1.48230 1.49280 1.50183 1.52128 1.53258 1.54018 1.55947 1.57154 1.59317 1.59905 1.61622 1.62084 1.64157 1.66690 1.70441 1.72622 1.74149 1.74440 1.76076 1.78679 1.80483 1.80941 1.81897 1.83551 1.85058 2.02211 2.02504 2.02924 2.03300 2.03726 2.17589 2.20850 2.21497 2.24173 2.27991 2.30539 2.30827 2.31385 2.32677 2.36369 2.39064 2.40408 2.42726 2.47508 2.50190 2.51867 2.52402 2.53102 2.62129 2.64177 2.65350 2.66393 2.70157 2.70616 2.73112 2.75009 2.76803 2.80447 2.82027 2.84493 2.87883 3.05211 3.06678 3.07125 3.08005 3.10916 3.11307 3.11934 3.12814 3.12923 3.14102 3.14397 3.15305 3.15531 3.18415 3.19053 3.19389 3.20419 3.21626 3.29646 3.30202 3.30862 3.31374 3.31840 3.33305 3.34742 3.36154 3.37794 3.66031 3.66563 3.68988 3.69059 3.70478 3.74944 3.75608 3.76542 3.77331 3.89191 3.89762 3.90440 3.91151 3.91381 3.93013 3.93744 3.94192 3.95099 4.96824 5.00151 5.00654 5.00804 5.01598 5.01920 5.02518 5.03561 5.06823 5.36887 5.37402 5.39646 5.40595 5.42861 5.43792 5.47990 5.48093 5.49546 5.64692 5.65350 5.66436 5.66838 5.67655 5.68389 5.70212 5.72677 5.75368 49.86862 49.90062 49.91128 49.91816 49.92065 49.92765 49.94382 49.94882 49.96154 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 -0.665932 0.343463 0.363167 0.421075 0.421665 0.301252 -0.635017 0.333656 -0.629726 0.347445 0.357322 0.338462 -0.705060 0.275263 -0.749235 0.297643 -0.754446 0.398339 -0.761515 0.308490 0.398377 -0.770510 0.408127 0.302099 -0.657436 0.350836 0.362195 -0.00000 0.5582 1.2903 0.6677 1.5564 -53.5823 -56.4654 -57.5671 0.8594 5.5781 -0.8118 2.2893 -0.5938 -1.6955 0.8594 5.5781 -0.8118 32.9121 32.9707 14.3155 -2.3064 40.2319 10.2132 -7.8745 -44.4808 -13.2335 -6.6607 -1011.2609 -795.3785 -580.5951 -88.5977 90.8367 49.7227 4.4843 7.9082 -6.2972 -285.8211 -310.1485 -228.1597 -11.7721 10.2586 25.7623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.2920351 RMSD=1.901e-09 PG=C01 [X(H18O9)] 0 0.8338091535 -2.2058946698 0.682042064 0 0.8802161759 -1.5335960931 1.386642252 0 1.2568053096 -1.7859021079 -0.0901961481 0 -2.2733425112 -1.3806316545 -0.4253998645 0 -0.7337064434 -2.6796127817 0.3656581122 0 1.2934608875 0.1647008982 3.2118669646 0 -0.3550885436 0.6182444979 -2.2256377556 0 -0.2537220847 1.4911995655 -1.8035741815 0 2.3188387948 1.3643075495 0.4392644197 0 1.6971838105 2.0300433443 0.0919378427 0 -1.1516753518 0.2325888645 -1.814897144 0 2.3770536516 0.6922939693 -0.2648690675 0 -1.6899355033 -2.8347127613 0.1400298665 0 -1.7372294843 -3.6835958762 -0.3072871711 0 -2.4725914895 -0.4386310604 -0.6725478389 0 -3.4132416741 -0.3948203495 -0.8686178611 0 0.9350982169 0.0997370709 2.3217335613 0 1.5419694793 0.6118208427 1.7193424926 0 0.0407385547 2.7829141558 -0.4512957489 0 -0.1838443676 3.7172799636 -0.4825888546 0 -0.5451874298 2.3556539706 0.234259736 0 1.8359931217 -0.6677645843 -1.4691030109 0 1.0163344235 -0.2405620008 -1.8447097115 0 2.3636713172 -0.9721105723 -2.2132559229 0 -1.3725940615 1.3335768057 1.2516892365 0 -1.8347667173 0.6731054287 0.702649042 0 -0.7107147421 0.8424203442 1.7731694825 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:.8338,-2.2059,.682;.8802,-1.5336,1.3866;1.2568,-1.7859,-.0902;-2.2733,-1.3806,-.4254;-.7337,-2.6796,.3657;1.2935,.1647,3.2119;-.3551,.6182,-2.2256;-.2537,1.4912,-1.8036;2.3188,1.3643,.4393;1.6972,2.03,.0919;-1.1517,.2326,-1.8149;2.3771,.6923,-.2649;-1.6899,-2.8347,.14;-1.7372,-3.6836,-.3073;-2.4726,-.4386,-.6725;-3.4132,-.3948,-.8686;.9351,.0997,2.3217;1.542,.6118,1.7193;.0407,2.7829,-.4513;-.1838,3.7173,-.4826;-.5452,2.3557,.2343;1.836,-.6678,-1.4691;1.0163,-.2406,-1.8447;2.3637,-.9721,-2.2133;-1.3726,1.3336,1.2517;-1.8348,.6731,.7026;-.7107,.8424,1.7732; 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 CONF4 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 45 612.4460442899 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) -0.0257165282 0.000000 0.974987 0.000000 0.975536 1.544840 0.000000 3.400276 3.640306 3.569110 0.000000 1.667817 2.227220 2.229049 2.164164 0.000000 3.497287 2.527139 3.835338 5.323518 4.505600 0.000000 4.224197 4.382347 3.596976 3.303946 4.211179 5.699989 0.000000 4.585795 4.540120 3.994590 3.771690 4.725635 5.413689 0.974917 0.000000 3.874351 3.371202 3.366313 5.419452 5.067222 3.190263 3.848143 3.415332 0.000000 4.363119 3.878559 3.845588 5.259793 5.307072 3.657383 3.402375 2.772968 0.974831 0.000000 4.015353 4.183043 3.584645 2.406516 3.662026 5.590318 0.975699 1.546140 4.290280 3.870770 0.000000 3.417271 3.150016 2.725238 5.094014 4.630783 3.679704 3.363733 3.150690 0.975087 1.542436 3.881474 0.000000 2.656779 3.138889 3.136286 1.665661 0.994655 5.228128 4.393303 4.955181 5.813053 5.927963 3.676928 5.398529 0.000000 3.126118 3.787204 3.551424 2.367491 1.570954 6.031494 4.908789 5.587323 6.518463 6.678342 4.237011 6.006458 0.960693 0.000000 3.986279 4.084181 4.007826 0.994056 3.020528 5.443881 2.830705 3.150690 5.238752 4.905692 1.870914 4.996424 2.648403 3.347233 0.000000 4.870521 4.981645 4.934611 1.570871 3.731437 6.254316 3.495727 3.796548 6.136924 5.737515 2.530567 5.922318 3.152813 3.733651 0.961866 0.000000 2.831040 1.882866 3.078398 4.475749 3.786281 0.961760 4.755210 4.513051 2.656608 3.046120 4.635082 3.020078 4.501292 5.326039 4.568141 5.415809 0.000000 3.084964 2.269674 3.017420 4.808991 4.224298 1.577752 4.377412 4.050772 1.675817 2.164230 4.459864 2.154283 4.981770 5.771566 4.789706 5.680227 0.996693 0.000000 5.177029 4.766026 4.741655 4.763481 5.577309 4.673662 2.826794 1.893117 2.827593 1.898875 3.128165 3.140671 5.907845 6.708030 4.091960 4.711914 3.960935 3.417457 0.000000 6.121763 5.674324 5.702145 5.509807 6.476273 5.334065 3.559714 2.589463 3.556644 2.591354 3.854194 3.969401 6.751635 7.564172 4.748267 5.242842 4.711992 4.179810 0.961486 0.000000 4.786425 4.299538 4.528238 4.169113 5.040508 4.128807 3.017586 2.232711 3.037670 2.270354 3.012354 3.399322 5.315942 6.179545 3.513576 4.123977 3.411445 3.098814 0.997921 1.580654 0.000000 2.828010 3.133441 1.867371 4.299318 3.743960 4.785271 2.650849 3.023228 2.829191 3.119981 3.139486 1.895438 4.440399 4.817984 4.387585 5.290515 3.971286 3.448184 4.020703 4.927633 4.208625 0.000000 3.206294 3.483117 2.350366 3.759810 3.727913 5.080355 1.662365 2.147960 3.080367 3.061014 2.219240 2.284223 4.241781 4.669075 3.685892 4.538468 4.181107 3.702069 3.469121 4.354344 3.674344 0.997709 0.000000 3.499350 3.933850 2.528793 4.986503 4.377226 5.645321 3.149768 3.617525 3.535071 3.843313 3.737332 2.562544 5.043706 5.272785 5.103706 5.959366 4.873993 4.318491 4.754023 5.610297 5.052307 0.961683 1.576803 0.000000 4.209581 3.648842 4.294828 3.315253 4.159197 3.509475 3.693077 3.257507 3.779901 3.354642 3.265721 4.095247 4.325636 5.266440 2.837852 3.412814 2.827154 3.038801 2.645420 3.178504 1.662650 4.658660 4.215754 5.593006 0.000000 3.925604 3.564900 4.029037 2.383837 3.544942 4.042333 3.281360 3.074107 4.218954 3.832613 2.645507 4.321561 3.555602 4.473291 1.879879 2.470006 3.259193 3.527006 3.049656 3.660237 2.171030 4.470897 3.930980 5.369927 0.975331 0.000000 3.587247 2.885467 3.775095 3.495350 3.792932 2.558491 4.020844 3.663721 3.351099 3.167801 3.666137 3.702763 4.140933 5.085947 3.275185 3.976614 1.887115 2.265096 3.046054 3.691999 2.164606 4.390753 4.152662 5.351258 0.975326 1.561465 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:1.4086,-2.018,.0361;.7891,-1.9861,-.7162;.8562,-1.8404,.8203;2.396,1.2305,-.1478;2.6521,-.9183,-.1249;-.9342,-2.1525,-2.5571;-.2497,1.4329,1.8209;-1.0581,1.6308,1.3132;-2.3946,-1.2866,.1439;-2.6167,-.3374,.1357;.4846,1.7005,1.2367;-1.8308,-1.3997,.9314;3.2984,-.1678,-.2163;4.0587,-.386,.3289;1.7124,1.9522,-.1523;2.1809,2.7791,-.3005;-.6573,-1.5668,-1.8463;-1.3912,-1.5505,-1.1721;-2.357,1.5334,-.0605;-3.0285,2.1884,-.2717;-1.7091,1.5117,-.8192;-.3486,-1.2018,2.0961;-.2626,-.2078,2.0881;-.3438,-1.4795,3.0168;-.4411,1.2521,-1.8628;.3831,1.4893,-1.3984;-.3945,.2927,-2.0322; 0.8099578 0.6496868 0.5848689 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= 1.88D-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 -688.299383231995 -688.318782176158 -0.019398944164 -688.318902421390 -0.000120245232 -688.318971282764 -0.000068861373 -688.318983289270 -0.000012006506 -688.318983766798 -0.000000477527 -688.318983824432 -0.000000057634 -688.318983831826 -0.000000007394 -688.318983831857 -0.000000000031 -688.318983832 9 6.859988902166e+02 -2.853279712275e+03 8.665415104644e+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. PT1177.300S Thu Sep 29 21:52:29 2022 -19.13969 -19.13517 -19.13505 -19.13480 -19.12412 -19.11741 -19.11677 -19.11613 -19.11115 -1.03417 -1.02848 -1.02389 -1.02286 -1.01198 -1.00354 -1.00189 -0.99566 -0.99244 -0.55717 -0.55212 -0.55026 -0.54960 -0.53545 -0.53043 -0.52729 -0.52501 -0.52214 -0.45067 -0.43792 -0.42165 -0.41541 -0.40491 -0.38847 -0.38688 -0.38177 -0.35929 -0.33858 -0.33353 -0.33302 -0.33185 -0.32401 -0.32047 -0.31568 -0.31463 -0.31016 -0.00585 0.02241 0.02902 0.03160 0.04903 0.08473 0.08756 0.09421 0.09672 0.10459 0.10945 0.12722 0.13418 0.13801 0.14804 0.14844 0.15494 0.16158 0.16570 0.18033 0.18409 0.19324 0.19569 0.20352 0.20771 0.21714 0.21921 0.22939 0.23428 0.23904 0.23940 0.24796 0.25209 0.25435 0.26010 0.26632 0.27324 0.27404 0.27523 0.28386 0.29005 0.29034 0.29348 0.30261 0.30442 0.31675 0.33826 0.38071 0.40581 0.42534 0.43226 0.44203 0.45046 0.45383 0.46783 0.48177 0.49352 0.50561 0.50604 0.51956 0.52330 0.52982 0.53361 0.54548 0.55072 0.55261 0.56747 0.57142 0.57704 0.58380 0.59673 0.60591 0.61499 0.64307 0.65139 0.65810 0.65885 0.67618 0.68268 0.69294 0.70572 0.71173 0.71377 0.74103 0.75865 0.77276 0.78230 0.80623 0.81466 0.82258 0.82633 0.83612 0.84246 0.84731 0.85449 0.86469 0.86779 0.87145 0.88485 0.90044 0.90927 0.90961 0.92122 0.92430 0.92954 0.93490 0.94665 0.94823 0.95387 0.96192 0.97305 0.97640 0.98505 0.98666 1.00832 1.01271 1.02036 1.02567 1.02937 1.03734 1.04836 1.05011 1.06279 1.07475 1.07816 1.08563 1.09145 1.10404 1.11251 1.11864 1.12092 1.12559 1.14335 1.15425 1.16427 1.17721 1.18664 1.19294 1.19704 1.20703 1.20926 1.21927 1.22994 1.23789 1.25262 1.26469 1.26749 1.27517 1.28808 1.31792 1.33731 1.35178 1.35557 1.36996 1.38241 1.39734 1.40258 1.41447 1.41616 1.43189 1.43688 1.44523 1.45689 1.46816 1.48031 1.48441 1.49962 1.50373 1.52142 1.53039 1.54136 1.56110 1.56674 1.58705 1.59666 1.62064 1.63444 1.66152 1.67219 1.69791 1.71444 1.72398 1.73410 1.76258 1.77177 1.81742 1.82782 1.87339 1.87744 1.93276 1.95242 2.02246 2.02885 2.06251 2.07609 2.08134 2.09596 2.14018 2.14987 2.18013 2.19084 2.21525 2.22702 2.26823 2.26952 2.29651 2.30451 2.69174 2.70148 2.70941 2.72329 2.73393 2.74655 2.75701 2.77749 2.81098 2.82237 2.82907 2.86706 2.88475 2.91176 2.93357 2.99728 3.00720 3.02195 3.08116 3.11440 3.13453 3.16355 3.18236 3.19166 3.19639 3.20277 3.21399 3.24217 3.24834 3.25519 3.28415 3.31280 3.32035 3.33314 3.34533 3.35959 3.37906 3.39477 3.40261 3.41069 3.41707 3.41862 3.42390 3.42806 3.43654 3.44884 3.45920 3.46059 3.46956 3.47964 3.48970 3.49938 3.50296 3.50992 3.51893 3.52675 3.52893 3.54642 3.55905 3.58060 3.58620 3.60450 3.60542 3.80086 3.81100 3.81397 3.82016 3.83772 3.88394 3.90207 3.95196 3.98617 3.99808 4.01715 4.03511 4.04885 4.06825 4.09909 4.13078 4.13595 4.14808 4.16824 4.17981 4.18459 4.19797 4.20812 4.24145 4.26121 4.27851 4.30376 4.31689 4.34285 4.34441 4.35681 4.36167 4.37516 4.38503 4.39346 4.41732 4.63003 4.63661 4.64111 4.64587 4.65591 4.70903 4.71675 4.74639 4.75679 4.83001 4.83439 4.84417 4.85212 4.86313 4.87447 4.88107 4.88798 4.91095 5.07507 5.08986 5.09466 5.10303 5.12177 5.12322 5.13655 5.14563 5.16016 5.17113 5.17987 5.19260 5.20409 5.21850 5.23620 5.24722 5.24917 5.25525 5.26493 5.26916 5.28516 5.28790 5.31091 5.33085 5.33889 5.34272 5.34737 5.37955 5.38354 5.38863 5.39645 5.39745 5.40972 5.42235 5.43537 5.44208 5.46165 5.47207 5.47622 5.48657 5.50827 5.51380 5.52446 5.53262 5.53918 5.55245 5.56443 5.57489 5.58241 5.58684 5.59804 5.60209 5.60743 5.61145 5.62338 5.64287 5.65671 5.66682 5.71003 5.72880 5.75095 5.75375 5.75806 5.77967 5.79447 5.81059 5.81571 5.84611 5.86228 5.87923 5.89097 5.89736 6.91304 6.92386 6.92915 6.93738 6.97049 6.99551 7.00786 7.00913 7.01764 7.02725 7.03687 7.05893 7.06310 7.06608 7.10441 7.12008 7.12947 7.18717 14.34707 14.35527 14.36118 14.36514 14.37656 14.39251 14.39418 14.40370 14.40664 14.41654 14.41966 14.42402 14.42784 14.43117 14.43606 14.43962 14.44598 14.45065 14.45736 14.46035 14.47042 14.47856 14.49029 14.49502 14.50170 14.50880 14.51447 14.66076 14.66247 14.66792 14.67109 14.67983 14.69005 14.69582 14.70098 14.71550 15.03571 15.03757 15.03919 15.04157 15.05535 15.07388 15.08376 15.08764 15.09213 50.00105 50.01871 50.01970 50.03154 50.03403 50.06640 50.07623 50.08293 50.10223 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 -0.721737 0.355073 0.369955 0.466510 0.490844 0.261618 -0.686449 0.329865 -0.660111 0.328234 0.361878 0.334210 -0.730552 0.229982 -0.710020 0.247142 -0.739803 0.466677 -0.732779 0.264367 0.468166 -0.754379 0.484049 0.263619 -0.701793 0.359761 0.355676 -0.00000 0.5287 1.2167 0.6151 1.4623 -53.1840 -55.9793 -57.0202 0.8386 5.2645 -0.7915 2.2105 -0.5848 -1.6257 0.8386 5.2645 -0.7915 31.6002 31.6076 13.8967 -2.3000 38.7127 9.5262 -7.6423 -42.8843 -12.8304 -6.4747 -1005.6560 -792.4688 -576.1450 -85.1349 86.7903 48.5141 3.3977 8.1965 -5.6894 -283.8326 -309.5369 -225.6267 -11.3131 9.8782 24.5245 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3189838 RMSD=6.109e-09 Dipole=-0.3989869,0.0216302,-0.4139017 Quadrupole=-0.5346066,1.7656341,-1.2310275,0.2718906,1.9502711,3.4486594 PG=C01 [X(H18O9)] 0 0.8338091535 -2.2058946698 0.682042064 0 0.8802161759 -1.5335960931 1.386642252 0 1.2568053096 -1.7859021079 -0.0901961481 0 -2.2733425112 -1.3806316545 -0.4253998645 0 -0.7337064434 -2.6796127817 0.3656581122 0 1.2934608875 0.1647008982 3.2118669646 0 -0.3550885436 0.6182444979 -2.2256377556 0 -0.2537220847 1.4911995655 -1.8035741815 0 2.3188387948 1.3643075495 0.4392644197 0 1.6971838105 2.0300433443 0.0919378427 0 -1.1516753518 0.2325888645 -1.814897144 0 2.3770536516 0.6922939693 -0.2648690675 0 -1.6899355033 -2.8347127613 0.1400298665 0 -1.7372294843 -3.6835958762 -0.3072871711 0 -2.4725914895 -0.4386310604 -0.6725478389 0 -3.4132416741 -0.3948203495 -0.8686178611 0 0.9350982169 0.0997370709 2.3217335613 0 1.5419694793 0.6118208427 1.7193424926 0 0.0407385547 2.7829141558 -0.4512957489 0 -0.1838443676 3.7172799636 -0.4825888546 0 -0.5451874298 2.3556539706 0.234259736 0 1.8359931217 -0.6677645843 -1.4691030109 0 1.0163344235 -0.2405620008 -1.8447097115 0 2.3636713172 -0.9721105723 -2.2132559229 0 -1.3725940615 1.3335768057 1.2516892365 0 -1.8347667173 0.6731054287 0.702649042 0 -0.7107147421 0.8424203442 1.7731694825