Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 9Agua-BF3 CONF54 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2393,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7873,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0921;-1.8599,-1.3495,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212109/Gau-8386.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212109/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -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 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 11 12 13 13 13 14 17 17 18 19 20 21 23 23 26 26 26 29 29 2 3 4 5 6 7 19 11 19 17 13 21 12 15 28 21 14 16 25 29 18 24 29 20 23 22 24 25 27 28 30 30 31 1.3901 1.3945 1.3894 1.4957 1.0499 1.0226 1.4296 1.5153 0.9642 0.9625 1.7356 0.9838 0.9998 0.9639 1.8522 1.6346 0.986 0.9626 1.8703 1.7232 0.9768 1.8083 1.8261 1.0004 1.6383 0.9628 0.981 0.9754 0.9631 0.9744 1.7003 0.9893 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 10 10 10 14 14 16 9 9 18 6 6 8 10 10 12 20 20 24 13 27 27 28 14 14 14 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 28 15 28 28 14 16 25 16 25 25 18 24 24 8 20 20 12 22 22 24 25 25 23 28 30 30 18 30 31 30 31 31 110.9342 109.8685 108.0228 110.2288 106.8426 110.8867 118.5326 118.7581 110.7474 101.5533 111.9607 88.9588 106.9478 118.1317 125.0104 109.1545 115.2873 109.7765 105.6898 96.2041 118.5377 104.5826 101.6 95.8063 107.9486 104.1855 105.7678 103.4056 104.22 102.2409 99.8845 99.1329 103.3932 163.9619 103.7098 102.7141 100.7314 99.3165 111.8753 110.5274 116.9811 112.4775 105.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 11 13 17 19 17 11 26 5 5 13 11 13 17 19 17 11 26 6 7 10 12 14 18 20 24 28 30 6 7 10 12 14 18 20 24 28 30 19 11 21 21 29 29 23 23 26 29 19 11 21 21 29 29 23 23 26 29 9 13 1 6 4 1 3 4 1 1 9 13 1 6 4 1 3 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.8104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.2044 174.3199 171.451 175.778 183.2619 176.5401 174.3226 167.6609 178.7167 183.2146 181.5002 181.7429 182.9726 174.1068 189.0143 186.907 171.9566 172.6753 177.7233 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 28 28 7 7 12 12 15 15 14 14 16 16 25 25 10 10 10 16 16 16 25 25 25 10 14 16 9 9 18 18 9 9 9 24 24 24 6 6 8 8 20 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 25 25 25 23 23 23 23 29 29 29 29 29 29 23 23 23 23 25 25 29 29 29 29 29 29 6 7 6 7 6 7 12 15 28 12 15 28 8 20 8 20 10 22 10 22 10 22 27 30 27 30 27 30 12 22 12 22 12 22 18 30 31 18 30 31 18 30 31 23 23 23 20 25 20 25 14 30 31 14 30 31 24 25 24 25 13 13 14 18 31 14 18 31 167.4334 -53.2493 48.0227 -172.6601 -72.1228 67.1945 -168.147 -54.3531 73.6818 -22.6447 91.1492 -140.8159 3.5347 -108.3206 -140.5758 107.5689 -62.5417 44.3742 -178.7902 -71.8743 29.4202 136.3361 -44.7598 58.8261 -144.787 -41.2011 68.6999 172.2858 -8.2509 -113.4638 -127.6431 127.1441 94.8857 -10.3272 108.1582 -14.9704 -134.208 -124.7307 112.1407 -7.0969 -3.6658 -126.7944 113.968 -67.3427 45.6007 157.2398 15.6963 116.0656 -89.7471 10.6223 -101.9452 17.4252 142.652 0.178 119.5484 -115.2247 34.2203 -70.5382 -78.8263 176.4151 51.9494 -50.5839 130.437 17.9632 -109.1621 23.7985 -88.6753 144.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1090.1941209032 31 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= 394 RedAO= T EigKep= 1.55D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 46 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00217 0.00289 0.00377 0.00400 0.00521 0.00576 0.00657 0.00709 0.00914 0.00985 0.01050 0.01248 0.01463 0.01694 0.01873 0.01909 0.02179 0.02357 0.02545 0.02707 0.02920 0.03592 0.03736 0.04043 0.04216 0.04407 0.04623 0.04768 0.04880 0.05046 0.05219 0.05408 0.05475 0.05694 0.05968 0.06043 0.06328 0.06580 0.06629 0.06792 0.06975 0.07001 0.07334 0.07671 0.07839 0.08227 0.08277 0.08623 0.08715 0.09155 0.09833 0.10820 0.11075 0.11413 0.11962 0.12186 0.12565 0.13016 0.13793 0.15280 0.20745 0.24030 0.26089 0.31418 0.35814 0.39442 0.42923 0.44475 0.45670 0.45808 0.47230 0.47747 0.48574 0.50005 0.50760 0.50944 0.51502 0.53008 0.53639 0.54610 0.54737 0.54835 0.55051 0.55661 0.56717 0.58793 -1.98918414e-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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66013 2.66094 2.63944 2.82053 1.93941 1.91419 2.86823 2.98567 1.82468 1.83177 3.40515 1.85494 1.87633 1.82483 3.56743 3.25880 1.86142 1.82348 3.51581 3.33605 1.85295 3.43507 3.44554 1.88224 3.20101 1.83879 1.85780 1.84921 1.83295 1.84335 3.30793 1.86712 1.82435 1.92868 1.92514 1.87373 1.92376 1.86830 1.94298 2.08404 2.07810 1.90822 1.69118 2.00490 1.41655 1.86762 2.14576 2.19176 1.94856 2.11787 1.63004 1.85437 1.72392 2.15023 1.82834 1.82963 1.67791 2.01721 1.83057 1.87345 1.80866 1.80772 1.74321 1.74327 1.74325 1.80321 2.87486 1.80161 1.77145 1.77783 1.69864 1.97845 2.00768 1.94031 1.99175 1.84913 3.14478 2.90647 3.01491 2.90087 3.00924 3.18506 3.06755 3.06412 2.83771 3.06569 3.32589 3.11975 3.21319 3.21335 3.04151 3.26061 3.34070 2.97813 3.06753 3.10773 3.01831 -0.84895 0.94721 -2.92005 -1.15626 1.25966 -2.95558 -1.01463 1.18162 -0.39646 1.54450 -2.54244 0.37574 -1.70130 -2.15099 2.05515 -1.36943 0.46605 2.88555 -1.56215 0.00277 1.83826 -0.56713 1.21477 -2.11357 -0.33167 1.35506 3.13696 0.21526 -1.56892 -2.01730 2.48171 1.95600 0.17182 1.61442 -0.39814 -2.57241 -2.27093 1.99969 -0.17458 -0.04045 -2.05302 2.05590 -1.25973 0.70413 2.72975 0.24284 2.00813 -1.60841 0.15688 -1.87185 0.18525 2.30764 -0.02104 2.03606 -2.12474 0.46357 -1.36002 -1.69253 2.76706 1.03451 -0.75835 2.04953 0.18988 -1.99187 0.20298 -1.65667 2.44477 0.00000 0.00002 -0.00001 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 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0.00001 0.00007 0.00005 -0.00020 -0.00021 0.00019 -0.00004 -0.00013 -0.00011 0.00049 -0.00003 0.00023 0.00018 -0.00034 0.00003 -0.00014 -0.00008 -0.00022 -0.00003 0.00009 -0.00013 0.00012 -0.00033 0.00010 -0.00034 0.00002 -0.00042 0.00026 0.00032 0.00007 -0.00010 -0.00004 -0.00029 -0.00045 -0.00053 -0.00003 -0.00010 -0.00004 -0.00007 0.00027 0.00025 -0.00016 -0.00019 -0.00006 -0.00025 -0.00013 -0.00033 -0.00029 -0.00049 0.00031 0.00043 0.00041 0.00053 0.00018 0.00030 -0.00022 -0.00049 -0.00051 -0.00008 -0.00035 -0.00036 -0.00005 -0.00032 -0.00033 0.00049 0.00033 0.00030 -0.00002 -0.00003 0.00001 0.00000 0.00013 0.00036 0.00032 0.00014 0.00037 0.00032 0.00003 0.00001 0.00004 0.00002 -0.00061 -0.00052 0.00055 0.00035 0.00045 0.00063 0.00042 0.00053 -0.00003 0.00004 -0.00006 0.00029 -0.00004 0.00003 0.00008 -0.00011 0.00001 0.00002 0.00018 0.00002 0.00000 0.00001 0.00004 0.00017 0.00006 0.00002 0.00002 -0.00013 0.00003 -0.00006 -0.00037 0.00001 -0.00004 0.00001 -0.00002 -0.00004 0.00004 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0.00016 0.00003 -0.00010 0.00016 0.00002 0.00027 0.00028 0.00017 0.00017 -0.00060 -0.00054 -0.00084 -0.00106 -0.00069 -0.00069 -0.00090 -0.00054 0.00005 -0.00002 -0.00003 0.00022 -0.00006 0.00006 0.00024 -0.00015 0.00001 0.00001 0.00021 0.00003 -0.00001 0.00001 -0.00020 0.00025 0.00005 0.00002 0.00011 -0.00016 0.00002 0.00014 -0.00031 0.00001 -0.00009 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00023 0.00002 0.00001 -0.00002 0.00006 -0.00011 0.00009 0.00001 -0.00004 -0.00004 -0.00021 -0.00014 -0.00016 -0.00044 -0.00008 0.00006 0.00053 -0.00026 -0.00036 0.00030 0.00006 -0.00006 -0.00025 0.00018 -0.00003 0.00007 -0.00034 0.00018 -0.00018 -0.00009 0.00027 0.00009 -0.00004 -0.00020 0.00017 0.00001 0.00005 0.00003 -0.00048 -0.00051 0.00017 0.00026 -0.00026 0.00025 -0.00042 0.00002 -0.00015 -0.00008 -0.00056 0.00001 0.00042 -0.00022 0.00017 0.00001 0.00024 -0.00032 -0.00024 0.00034 -0.00057 -0.00025 -0.00033 -0.00024 -0.00006 -0.00001 -0.00029 0.00030 0.00028 -0.00034 0.00035 -0.00027 0.00025 -0.00037 0.00042 0.00034 -0.00013 0.00001 -0.00008 -0.00055 -0.00074 -0.00051 -0.00012 0.00011 -0.00022 -0.00008 0.00035 0.00049 -0.00049 -0.00035 0.00078 0.00026 0.00111 0.00059 0.00020 -0.00032 0.00021 0.00025 0.00061 0.00065 -0.00006 -0.00002 0.00009 -0.00040 -0.00047 0.00019 -0.00030 -0.00037 0.00014 -0.00035 -0.00043 0.00098 0.00059 0.00040 -0.00016 -0.00002 -0.00004 0.00010 0.00004 0.00053 0.00035 0.00004 0.00052 0.00035 0.00030 0.00028 0.00021 0.00019 -0.00122 -0.00105 -0.00029 -0.00071 -0.00024 -0.00006 -0.00048 -0.00001 2.66018 2.66092 2.63941 2.82075 1.93936 1.91425 2.86846 2.98552 1.82469 1.83178 3.40536 1.85497 1.87632 1.82484 3.56723 3.25904 1.86148 1.82349 3.51592 3.33589 1.85296 3.43521 3.44523 1.88225 3.20092 1.83881 1.85778 1.84918 1.83298 1.84337 3.30816 1.86714 1.82437 1.92866 1.92520 1.87362 1.92386 1.86832 1.94294 2.08401 2.07789 1.90808 1.69102 2.00446 1.41647 1.86768 2.14629 2.19150 1.94820 2.11818 1.63010 1.85431 1.72366 2.15041 1.82831 1.82970 1.67757 2.01739 1.83038 1.87336 1.80893 1.80781 1.74318 1.74307 1.74342 1.80322 2.87491 1.80164 1.77097 1.77732 1.69881 1.97872 2.00742 1.94056 1.99133 1.84915 3.14463 2.90639 3.01435 2.90088 3.00965 3.18483 3.06772 3.06412 2.83794 3.06538 3.32566 3.12009 3.21263 3.21311 3.04118 3.26037 3.34064 2.97813 3.06723 3.10803 3.01859 -0.84929 0.94756 -2.92032 -1.15601 1.25930 -2.95516 -1.01429 1.18148 -0.39645 1.54442 -2.54300 0.37500 -1.70181 -2.15112 2.05526 -1.36965 0.46598 2.88590 -1.56166 0.00228 1.83790 -0.56635 1.21503 -2.11246 -0.33108 1.35526 3.13665 0.21547 -1.56867 -2.01669 2.48236 1.95594 0.17180 1.61451 -0.39854 -2.57288 -2.27074 1.99939 -0.17494 -0.04031 -2.05337 2.05548 -1.25874 0.70473 2.73015 0.24268 2.00811 -1.60846 0.15698 -1.87180 0.18578 2.30799 -0.02100 2.03658 -2.12439 0.46387 -1.35974 -1.69232 2.76725 1.03330 -0.75940 2.04924 0.18917 -1.99211 0.20292 -1.65714 2.44476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.001688 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.665936e-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 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 11 12 13 13 13 14 17 17 18 19 20 21 23 23 26 26 26 29 29 2 3 4 5 6 7 19 11 19 17 13 21 12 15 28 21 14 16 25 29 18 24 29 20 23 22 24 25 27 28 30 30 31 1.4077 1.4081 1.3967 1.4926 1.0263 1.0129 1.5178 1.5799 0.9656 0.9693 1.8019 0.9816 0.9929 0.9657 1.8878 1.7245 0.985 0.9649 1.8605 1.7654 0.9805 1.8178 1.8233 0.996 1.6939 0.973 0.9831 0.9786 0.97 0.9755 1.7505 0.988 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 10 10 10 14 14 16 9 9 18 6 6 8 10 10 12 20 20 24 13 27 27 28 14 14 14 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 28 15 28 28 14 16 25 16 25 25 18 24 24 8 20 20 12 22 22 24 25 25 23 28 30 30 18 30 31 30 31 31 110.5051 110.3025 107.3568 110.2235 107.046 111.3247 119.4068 119.0665 109.3329 96.8976 114.8723 81.1624 107.0068 122.943 125.5788 111.6445 121.3453 93.3943 106.2473 98.7731 123.1988 104.756 104.8302 96.1371 115.5778 104.8838 107.3405 103.6289 103.5747 99.8787 99.8821 99.8807 103.3163 164.7176 103.2246 101.4964 101.8624 97.3252 113.3569 115.0316 111.1718 114.1191 105.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 5 13 11 13 17 19 17 11 26 5 5 13 11 13 17 19 17 11 6 7 10 12 14 18 20 24 28 30 6 7 10 12 14 18 20 24 28 19 11 21 21 29 29 23 23 26 29 19 11 21 21 29 29 23 23 26 9 13 1 6 4 1 3 4 1 1 9 13 1 6 4 1 3 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.5286 172.7416 166.2077 172.4165 182.4903 175.7576 175.5609 162.5886 175.6514 190.5597 178.7487 184.1024 184.1115 174.2656 186.8192 191.408 170.6345 175.7563 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 28 28 7 7 12 12 15 15 14 14 16 16 25 25 10 10 10 16 16 16 25 25 25 10 14 16 9 9 18 18 9 9 9 24 24 24 6 6 8 8 20 24 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 25 25 25 23 23 23 23 29 29 29 29 29 29 23 23 23 23 25 25 29 29 29 29 29 6 7 6 7 6 7 12 15 28 12 15 28 8 20 8 20 10 22 10 22 10 22 27 30 27 30 27 30 12 22 12 22 12 22 18 30 31 18 30 31 18 30 31 23 23 23 20 25 20 25 14 30 31 14 30 31 24 25 24 25 13 13 14 18 31 14 18 172.9365 -48.6413 54.2709 -167.3068 -66.2488 72.1734 -169.3424 -58.1339 67.7017 -22.7154 88.4931 -145.6713 21.5281 -97.4775 -123.2429 117.7514 -78.4626 26.703 165.3296 -89.5048 0.1587 105.3243 -32.4942 69.6012 -121.0986 -19.0032 77.6394 179.7348 12.3337 -89.8925 -115.5825 142.1913 112.0706 9.8445 92.4995 -22.812 -147.3882 -130.1147 114.5738 -10.0024 -2.3177 -117.6292 117.7946 -72.177 40.344 156.4033 13.9137 115.0575 -92.1551 8.9886 -107.2489 10.614 132.2179 -1.2053 116.6576 -121.7385 26.5608 -77.9235 -96.9748 158.5409 59.2732 -43.4502 117.4296 10.8795 -114.1257 11.6302 -94.92 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341621320 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0529,-1.7068,1.4968;-1.1642,-2.3417,.9541;-.4076,-.9481,2.6118;.9073,-2.6495,1.8429;.48,-.7531,.4752;1.1927,-.0431,.7756;.6902,-1.1031,-.4623;2.3294,.8751,2.0749;-1.4501,.943,1.89;1.5161,1.4581,-2.3298;.9385,-1.434,-1.9201;1.4539,-.6323,-2.2224;.2589,2.5643,-1.8733;-.5773,2.0621,-1.7293;1.5191,-2.1964,-2.0229;.048,3.2392,-2.5263;-1.8009,1.7317,1.4641;-1.9376,1.4685,.5334;2.1099,.9902,1.143;1.5669,1.8289,1.0933;2.216,.7874,-2.4973;2.7984,.8576,-1.734;.5505,3.0963,.8814;-.2934,2.6846,1.1653;.4908,3.0857,-.0922;-1.8599,-1.3494,-2.1217;-2.0827,-1.8524,-1.3312;-.8933,-1.4487,-2.1938;-1.9961,1.1978,-1.2715;-1.9739,.2601,-1.5856;-2.776,1.59,-1.6774; 0.000000 1.390125 0.000000 1.394512 2.293987 0.000000 1.389370 2.274998 2.283608 0.000000 1.495749 2.335883 2.321777 2.376851 0.000000 2.199956 3.297046 2.598389 2.830844 1.049911 0.000000 2.180540 2.641764 3.267895 2.784280 1.022602 1.705491 0.000000 3.560347 4.879454 3.332210 3.807727 2.937709 1.955286 3.610780 0.000000 3.021357 3.427417 2.276858 4.297174 2.933201 3.033010 3.781683 3.784672 0.000000 5.207830 5.692663 5.823176 5.886780 3.719003 3.464356 3.275614 4.516901 5.183659 0.000000 3.568282 3.675099 4.752471 3.954571 2.532094 3.044016 1.515349 4.819355 5.086507 2.977507 0.000000 4.154191 4.457152 5.189779 4.571006 2.870565 3.066486 1.975535 4.637371 5.275092 2.094122 0.999797 0.000000 5.449484 5.838464 5.735537 6.435316 4.070507 3.832377 3.953055 4.767413 4.439750 1.735646 4.055828 3.430440 0.000000 4.988695 5.190189 5.285295 6.096138 3.728626 3.720127 3.637339 4.932489 3.887565 2.260015 3.815260 3.410060 0.985989 0.000000 3.885759 4.010441 5.172093 3.940019 3.066527 3.546092 2.077921 5.184799 5.829510 3.667399 0.963865 1.578116 4.926918 4.755612 0.000000 6.376473 6.688027 6.643889 7.382777 5.013433 4.794493 4.850656 5.653772 5.198161 2.316533 4.795754 4.130114 0.962578 1.553079 5.653674 0.000000 3.857488 4.154321 3.231046 5.164557 3.514916 3.547698 4.237126 4.262214 0.962516 5.046904 5.383220 5.456440 4.009277 3.435728 6.213872 4.649184 0.000000 3.816146 3.910630 3.535568 5.173579 3.283834 3.484647 3.809228 4.575535 1.534281 4.486208 4.766155 4.848723 3.437653 2.706015 5.649379 4.054644 0.976805 0.000000 3.475162 4.675099 3.500258 3.896548 2.478190 1.429615 2.995774 0.964234 3.637820 3.554162 4.078169 3.793274 3.873243 4.076768 4.530604 4.772199 3.993397 4.120964 0.000000 3.910059 4.987254 3.730503 4.588384 2.868838 1.935329 3.433020 1.566760 3.243819 3.443452 4.485740 4.130871 3.324468 3.552311 5.090781 4.171048 3.389620 3.567225 1.000375 0.000000 5.227044 5.755765 5.999825 5.688762 3.771301 3.528297 3.169121 4.574456 5.719548 0.983787 2.626657 1.634584 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6.59169 6.60629 14.58297 49.89370 49.89984 49.91311 49.91826 49.92764 49.93856 49.94956 49.96025 49.98284 66.82880 66.84257 66.85531 1-A. 7.9395 4.4553 -1.5476 9.2348 -93.1888 -93.9407 -75.8280 1.9414 10.6936 3.9475 -5.5363 -6.2882 11.8245 1.9414 10.6936 3.9475 130.2060 25.2943 1.3059 -47.4665 22.6369 47.6412 12.5033 12.6215 -49.2913 11.9639 -1820.3239 -1451.4663 -933.6268 27.9665 82.9969 37.6223 -21.7136 79.9017 54.6909 -625.4355 -479.2398 -423.5097 40.8936 48.5863 -5.0830 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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5.313783 5.375026 0.000000 2.941150 1.971121 3.784218 3.980051 2.866609 3.842623 2.634017 5.961058 3.888771 4.909783 3.047272 3.771281 4.989731 4.221261 3.651899 5.684034 4.248073 3.595461 5.256287 5.410826 5.072050 5.146610 5.761345 5.193840 5.503817 0.969957 0.000000 3.637588 3.094224 4.643231 4.523576 2.941157 3.738389 2.267942 5.767300 4.596131 3.889195 1.887802 2.566771 4.265258 3.657467 2.572465 4.896528 4.820507 4.062632 4.951472 5.169866 3.985635 4.287792 5.613441 5.280666 5.158013 0.975459 1.524873 0.000000 4.423502 4.230275 4.529827 5.759824 3.674768 4.079016 3.761291 5.713474 3.219349 3.755193 4.154155 4.168450 2.742058 1.765361 5.104891 3.224112 2.798859 1.823302 4.853294 4.452560 4.472426 4.636072 3.902931 3.379524 3.402338 2.736379 3.064582 3.073309 0.000000 4.013590 3.604607 4.384735 5.299733 3.338134 3.946713 3.251523 5.815753 3.469818 3.859258 3.523845 3.738724 3.265313 2.340033 4.431232 3.807164 3.309252 2.366836 4.953352 4.745197 4.418511 4.630475 4.522446 4.007839 4.045381 1.750479 2.163745 2.172026 0.988037 0.000000 5.235967 4.889279 5.269068 6.594962 4.602010 5.035414 4.671215 6.639529 3.859732 4.525689 4.960098 5.002040 3.303150 2.343232 5.894401 3.548796 3.323448 2.386423 5.787481 5.329306 5.299311 5.531549 4.590212 4.043194 4.067680 3.182593 3.585389 3.680135 0.965406 1.559607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2325,-.4369,-.1423;-2.6796,.5415,.7657;-2.0896,-1.6802,.5032;-3.1231,-.5481,-1.2125;-.8747,-.0264,-.6065;-.328,-.6664,-1.1936;-.7294,.9251,-.9222;.3293,-2.1901,-2.5157;-.4558,-1.8206,1.5361;2.5489,.9141,-1.2665;-.1481,2.3372,-1.3274;.7174,2.0108,-1.6882;3.1945,.4307,.3449;2.56,.6408,1.0684;-.6106,2.7735,-2.0543;4.0598,.7301,.6494;.3883,-1.8458,2.0119;.6304,-.9045,2.1411;.6879,-1.4615,-1.9932;1.2973,-1.8568,-1.3116;2.0995,1.076,-2.1239;1.6702,.2253,-2.3209;2.2962,-2.2171,.0081;1.6329,-2.1929,.7333;2.7645,-1.363,.1023;-.6812,2.5371,1.4467;-1.443,1.9384,1.402;-.4384,2.6595,.5099;1.2688,.7991,2.2619;.5782,1.458,2.0068;1.5598,1.0495,3.1478; 0.5319253 0.3804685 0.3643986 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 3.12365741e+00 1.75285151e+00 -6.08869489e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 0.002563433 0.006165368 -0.006174978 -0.008426712 -0.003832515 -0.005168472 -0.003090091 0.006264706 0.007185334 0.007933023 -0.006703693 0.002828615 -0.000232782 0.001223194 -0.001600979 -0.002794321 -0.003497879 -0.000435109 -0.001387405 0.000114388 0.003557450 0.001269585 -0.000317394 0.002094001 0.001934254 -0.004860073 0.002478341 -0.001766225 0.001829795 0.000640208 -0.001074836 -0.000454008 -0.002368634 -0.000324848 -0.001175831 -0.000060975 0.001813515 0.000112077 0.001498948 -0.001698639 -0.000818452 0.000461219 0.000878133 -0.001763125 -0.000717545 -0.000202451 0.002241108 -0.001951440 -0.000824610 0.003319610 0.001544866 -0.000196061 -0.000693261 -0.003708996 0.002365039 0.001728507 -0.000400687 0.000756751 -0.000067159 0.000137265 0.000657133 -0.000301331 -0.002945315 0.003008302 0.000520551 0.002372133 0.000683527 0.002124684 0.001135665 -0.001753511 -0.000276505 0.000795565 0.000112466 -0.000012769 -0.003146474 -0.001252276 0.000358689 -0.002112831 -0.001198186 -0.002362244 0.003570077 0.003828016 -0.000281419 -0.000117680 0.001261908 0.000641504 0.002053206 -0.000279877 -0.000537121 -0.000384176 -0.002562255 0.001310598 -0.001058601 0.008426712 0.002677076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04334452962 -1013.04335836657 -0.000013836947 -1013.04335835537 0.000000011198 -1013.04335852967 -0.000000174300 -1013.04335853202 -0.000000002348 -1013.04335853229 -0.000000000273 -1013.04335853232 -0.000000000026 -1013.04335853 7 1.009737045091e+03 -4.597512914723e+03 1.475890928142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT43654.900S Fri Sep 30 00:41:22 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 28 29 30 31 B F F F 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 1.013497 -0.446729 -0.412925 -0.417636 -0.999347 0.616354 0.598693 0.340657 0.289922 0.390970 -0.842368 0.469221 -0.755713 0.429078 0.346179 0.341306 -0.658003 0.373460 -0.795049 0.458240 -0.661340 0.295254 -0.766119 0.390552 0.374542 -0.633776 0.292001 0.370708 -0.770412 0.434378 0.334408 -0.00000 -24.65592 -24.65551 -24.64856 -19.16939 -19.14014 -19.13994 -19.13195 -19.13065 -19.12625 -19.12077 -19.11873 -19.11652 -6.87417 -1.21119 -1.16912 -1.16417 -1.07053 -1.03107 -1.02985 -1.02480 -1.01824 -1.01086 -1.00702 -1.00316 -0.99499 -0.60455 -0.59050 -0.55228 -0.54819 -0.54345 -0.54267 -0.53813 -0.53353 -0.52764 -0.52382 -0.52191 -0.51346 -0.50368 -0.44917 -0.43935 -0.43021 -0.42722 -0.42209 -0.41604 -0.41158 -0.40677 -0.40410 -0.40118 -0.38854 -0.38514 -0.37824 -0.37267 -0.36520 -0.34541 -0.33916 -0.33261 -0.32795 -0.32562 -0.32219 -0.32147 -0.31603 -0.00479 0.02321 0.02478 0.02681 0.05254 0.06592 0.07277 0.07853 0.09218 0.09974 0.11113 0.11773 0.12470 0.12853 0.13302 0.13792 0.14607 0.14866 0.16280 0.16495 0.17168 0.17758 0.18309 0.18979 0.19334 0.19795 0.19915 0.20180 0.20986 0.21039 0.21706 0.22186 0.22703 0.23451 0.23827 0.24237 0.24806 0.25666 0.26024 0.26147 0.26331 0.27072 0.27161 0.27428 0.27915 0.28465 0.28634 0.28963 0.29271 0.29961 0.30214 0.30742 0.31090 0.31721 0.32680 0.33488 0.34216 0.35095 0.35597 0.36961 0.38391 0.39928 0.41405 0.42318 0.43993 0.44824 0.45724 0.46287 0.47370 0.49716 0.49857 0.50888 0.51996 0.52924 0.53623 0.54470 0.55236 0.55630 0.56304 0.56553 0.57575 0.57853 0.58391 0.59793 0.61143 0.61912 0.63413 0.64697 0.64870 0.65693 0.66627 0.67326 0.69292 0.71695 0.75016 0.78865 0.92811 0.93880 0.94584 0.95153 0.96634 0.97982 0.98065 1.00014 1.01369 1.02103 1.02998 1.04680 1.05034 1.05882 1.06310 1.06956 1.07556 1.08466 1.08853 1.09661 1.11013 1.11310 1.11557 1.13891 1.14319 1.16401 1.17064 1.18563 1.21160 1.24439 1.25301 1.27073 1.28414 1.28793 1.30188 1.31104 1.31921 1.32647 1.33175 1.33852 1.34893 1.35615 1.35799 1.36642 1.37467 1.38584 1.39646 1.39875 1.41346 1.42179 1.42892 1.43232 1.43691 1.44363 1.45551 1.46553 1.47657 1.48826 1.49668 1.50512 1.51082 1.53347 1.53962 1.56003 1.57336 1.59677 1.60564 1.61530 1.62643 1.64251 1.64901 1.67436 1.68868 1.69473 1.71660 1.73455 1.74306 1.76422 1.77282 1.78572 1.81787 1.83687 1.84780 1.85318 1.86743 1.95700 1.99686 2.01274 2.03688 2.04123 2.04872 2.06076 2.08554 2.17723 2.19306 2.22163 2.23095 2.25824 2.28757 2.29707 2.32421 2.34616 2.35436 2.35718 2.38229 2.39812 2.40635 2.44090 2.46026 2.48718 2.55254 2.59823 2.61302 2.64294 2.67921 2.68787 2.70279 2.71268 2.73986 2.74757 2.75883 2.78149 2.79824 2.81917 2.83556 2.86173 2.87402 2.95791 3.07643 3.08221 3.09070 3.10023 3.10413 3.10758 3.12494 3.12564 3.13956 3.14961 3.15331 3.15569 3.16696 3.17436 3.18651 3.19350 3.23125 3.25276 3.30091 3.30427 3.31912 3.33275 3.34369 3.36168 3.36490 3.39073 3.50237 3.65219 3.68589 3.69852 3.70685 3.72122 3.73130 3.74705 3.76122 3.76813 3.79380 3.80537 3.81422 3.82169 3.82838 3.84289 3.88252 3.90538 3.91377 3.91582 3.92710 3.93205 3.93923 3.94642 3.95463 3.96879 3.97603 3.97867 4.08618 4.23370 4.26038 4.39636 4.63670 4.64485 5.01888 5.02289 5.02945 5.03404 5.04633 5.04911 5.05843 5.08098 5.15147 5.38686 5.40089 5.41188 5.45025 5.45975 5.47503 5.49776 5.51462 5.55557 5.65142 5.66081 5.66403 5.66830 5.68510 5.70091 5.71820 5.74659 5.76532 6.29402 6.33070 6.34721 6.38658 6.42681 6.43608 6.45142 6.61083 6.61632 14.55072 49.88603 49.90837 49.91986 49.92393 49.93138 49.93199 49.93896 49.95330 49.97886 66.82035 66.83482 66.84666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.055564 -0.450865 -0.415040 -0.400485 -0.967919 0.621298 0.560311 0.365804 0.302192 0.381588 -0.803338 0.429756 -0.750403 0.399874 0.350051 0.355899 -0.694182 0.380237 -0.810386 0.421384 -0.691633 0.335664 -0.752190 0.385656 0.373628 -0.637728 0.298398 0.360798 -0.761428 0.416419 0.341076 -0.00000 2.56006409e+00 1.88654106e+00 -9.32034852e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5070 4.7951 -2.3690 8.4230 -96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015 -8.6154 -3.9754 12.5907 4.3742 13.7009 7.9015 103.8278 14.7666 5.0861 -20.5945 44.5264 48.7372 5.6262 13.1973 -57.2149 32.9454 -1837.5319 -1291.1323 -946.0891 88.2242 93.5374 66.0369 -17.1799 123.7530 108.7641 -590.3603 -518.7567 -352.4456 35.0661 47.1880 -3.9732 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0433585 2.368E-9 2.096E-5 6.5425784,-5.203516,-1.3390623,-9.1339187,9.6762876,-2.1557149 C01 [X(B1F3H18O9)] 1.1333455 1.1108856 -2.9091434 -0.000028899 -0.000097245 0.000053368 -0.000004991 0.000019095 -0.000003783 -0.000014756 0.000024431 0.000015431 0.000007912 0.000022776 0.000002588 0.000040207 0.000065076 -0.000029578 -0.000009545 0.000000901 -0.000010154 0.000010139 -0.000004976 -0.000007852 0.000001032 0.000018448 0.000014112 0.000002529 -0.000010948 0.000004686 -0.000009049 -0.000000913 -0.000016027 -0.000034849 0.000015198 -0.000037377 0.000017383 -0.000000405 0.000016651 0.000026691 0.000016830 -0.000001080 -0.000026532 -0.000022727 0.000002877 0.000006514 -0.000015421 0.000023919 -0.000007643 0.000005266 -0.000015013 -0.000010536 0.000025325 0.000017296 0.000000915 0.000000523 -0.000045093 0.000012319 -0.000017126 -0.000020938 -0.000020761 0.000013609 0.000020722 0.000002825 -0.000014050 0.000014034 0.000017355 -0.000002763 0.000003264 0.000006476 0.000004539 -0.000035482 -0.000006726 -0.000008413 -0.000011580 -0.000006665 -0.000001876 0.000017399 -0.000016557 -0.000021430 -0.000006696 0.000007532 0.000001663 0.000019676 0.000012533 -0.000009457 0.000010186 0.000019682 0.000005340 0.000021014 0.000009899 -0.000017166 -0.000004307 -0.000004435 0.000005895 -0.000012260 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-1.6801,1.4398;-1.2736,-2.3422,.8179;-.6653,-.8376,2.4669;.711,-2.6082,1.9526;.4401,-.8053,.4127;1.1801,-.153,.6959;.6662,-1.1956,-.4943;2.7582,.8633,1.6849;-1.3834,.8388,1.8115;1.5606,1.549,-2.0859;1.0018,-1.4487,-2.0173;1.5388,-.6257,-2.1594;.1473,2.6586,-1.9512;-.6925,2.1623,-1.8139;1.5856,-2.1994,-2.1853;-.0379,3.3202,-2.6288;-1.7032,1.6708,1.4306;-1.8951,1.4587,.4927;2.2251,.9317,.8827;1.7059,1.7796,.9427;2.3055,.9129,-2.0227;2.5218,.9079,-1.0741;.6241,3.0745,.7931;-.2011,2.642,1.1068;.5147,3.0904,-.1792;-1.8271,-1.4365,-1.8864;-1.8449,-1.8149,-.9935;-.8826,-1.4767,-2.127;-2.0978,1.2234,-1.304;-2.0397,.2677,-1.5475;-2.944,1.5343,-1.6495; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 9Agua-BF3 CONF54 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-1.6801,1.4398;-1.2736,-2.3422,.8179;-.6653,-.8376,2.4669;.711,-2.6082,1.9526;.4401,-.8053,.4127;1.1801,-.153,.6959;.6662,-1.1956,-.4943;2.7582,.8633,1.6849;-1.3834,.8388,1.8115;1.5606,1.549,-2.0859;1.0018,-1.4487,-2.0173;1.5388,-.6257,-2.1594;.1473,2.6586,-1.9512;-.6925,2.1623,-1.8139;1.5856,-2.1994,-2.1853;-.0379,3.3202,-2.6288;-1.7032,1.6708,1.4306;-1.8951,1.4587,.4927;2.2251,.9317,.8827;1.7059,1.7796,.9427;2.3055,.9129,-2.0227;2.5218,.9079,-1.0741;.6241,3.0745,.7931;-.2011,2.642,1.1068;.5147,3.0904,-.1792;-1.8271,-1.4365,-1.8864;-1.8449,-1.8149,-.9935;-.8826,-1.4767,-2.127;-2.0978,1.2234,-1.304;-2.0397,.2677,-1.5475;-2.944,1.5343,-1.6495; Optimization 9Agua-BF3 CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/water/CONF54/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 R32 R33 1 1 1 1 5 5 6 7 8 9 10 10 11 11 11 12 13 13 13 14 17 17 18 19 20 21 23 23 26 26 26 29 29 2 3 4 5 6 7 19 11 19 17 13 21 12 15 28 21 14 16 25 29 18 24 29 20 23 22 24 25 27 28 30 30 31 1.4077 1.4081 1.3967 1.4926 1.0263 1.0129 1.5178 1.5799 0.9656 0.9693 1.8019 0.9816 0.9929 0.9657 1.8878 1.7245 0.985 0.9649 1.8605 1.7654 0.9805 1.8178 1.8233 0.996 1.6939 0.973 0.9831 0.9786 0.97 0.9755 1.7505 0.988 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 7 12 12 15 10 10 10 14 14 16 9 9 18 6 6 8 10 10 12 20 20 24 13 27 27 28 14 14 14 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 25 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 28 15 28 28 14 16 25 16 25 25 18 24 24 8 20 20 12 22 22 24 25 25 23 28 30 30 18 30 31 30 31 31 110.5051 110.3025 107.3568 110.2235 107.046 111.3247 119.4068 119.0665 109.3329 96.8976 114.8723 81.1624 107.0068 122.943 125.5788 111.6445 121.3453 93.3943 106.2473 98.7731 123.1988 104.756 104.8302 96.1371 115.5778 104.8838 107.3405 103.6289 103.5747 99.8787 99.8821 99.8807 103.3163 164.7176 103.2246 101.4964 101.8624 97.3252 113.3569 115.0316 111.1718 114.1191 105.9472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 13 11 13 17 19 17 11 26 5 5 13 11 13 17 19 17 11 26 6 7 10 12 14 18 20 24 28 30 6 7 10 12 14 18 20 24 28 30 19 11 21 21 29 29 23 23 26 29 19 11 21 21 29 29 23 23 26 29 9 13 1 6 4 1 3 4 1 1 9 13 1 6 4 1 3 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.1824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.5286 172.7416 166.2077 172.4165 182.4903 175.7576 175.5609 162.5886 175.6514 190.5597 178.7487 184.1024 184.1115 174.2656 186.8192 191.408 170.6345 175.7563 178.0601 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 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 15 15 28 28 7 7 12 12 15 15 14 14 16 16 25 25 10 10 10 16 16 16 25 25 25 10 14 16 9 9 18 18 9 9 9 24 24 24 6 6 8 8 20 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 11 11 19 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 25 25 25 23 23 23 23 29 29 29 29 29 29 23 23 23 23 25 25 29 29 29 29 29 29 6 7 6 7 6 7 12 15 28 12 15 28 8 20 8 20 10 22 10 22 10 22 27 30 27 30 27 30 12 22 12 22 12 22 18 30 31 18 30 31 18 30 31 23 23 23 20 25 20 25 14 30 31 14 30 31 24 25 24 25 13 13 14 18 31 14 18 31 172.9365 -48.6413 54.2709 -167.3068 -66.2488 72.1734 -169.3424 -58.1339 67.7017 -22.7154 88.4931 -145.6713 21.5281 -97.4775 -123.2429 117.7514 -78.4626 26.703 165.3296 -89.5048 0.1587 105.3243 -32.4942 69.6012 -121.0986 -19.0032 77.6394 179.7348 12.3337 -89.8925 -115.5825 142.1913 112.0706 9.8445 92.4995 -22.812 -147.3882 -130.1147 114.5738 -10.0024 -2.3177 -117.6292 117.7946 -72.177 40.344 156.4033 13.9137 115.0575 -92.1551 8.9886 -107.2489 10.614 132.2179 -1.2053 116.6576 -121.7385 26.5608 -77.9235 -96.9748 158.5409 59.2732 -43.4502 117.4296 10.8795 -114.1257 11.6302 -94.92 140.0749 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00082 0.00099 0.00146 0.00165 0.00202 0.00235 0.00240 0.00283 0.00325 0.00370 0.00420 0.00467 0.00487 0.00516 0.00563 0.00637 0.00697 0.00779 0.00839 0.00934 0.00973 0.01003 0.01032 0.01072 0.01135 0.01211 0.01273 0.01292 0.01332 0.01407 0.01476 0.01534 0.01577 0.01682 0.01750 0.01850 0.01888 0.02040 0.02112 0.02191 0.02293 0.02474 0.02528 0.02750 0.03116 0.03200 0.03979 0.04199 0.04880 0.05089 0.05352 0.05767 0.05944 0.06397 0.06718 0.06959 0.08029 0.09177 0.09703 0.12417 0.14371 0.16357 0.18863 0.22096 0.28624 0.29589 0.34220 0.36514 0.38885 0.40082 0.40424 0.41377 0.42650 0.43928 0.44585 0.45205 0.46159 0.47137 0.48324 0.48406 0.50284 0.50373 0.52569 0.52575 0.52581 0.52795 Angle between quadratic step and forces= 69.58 degrees. 1 2 3 0.00161503 0.00000245 0.00000000 0.00000187 0.00000099 0.00000099 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 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66013 2.66094 2.63944 2.82053 1.93941 1.91419 2.86823 2.98567 1.82468 1.83177 3.40515 1.85494 1.87633 1.82483 3.56743 3.25880 1.86142 1.82348 3.51581 3.33605 1.85295 3.43507 3.44554 1.88224 3.20101 1.83879 1.85780 1.84921 1.83295 1.84335 3.30793 1.86712 1.82435 1.92868 1.92514 1.87373 1.92376 1.86830 1.94298 2.08404 2.07810 1.90822 1.69118 2.00490 1.41655 1.86762 2.14576 2.19176 1.94856 2.11787 1.63004 1.85437 1.72392 2.15023 1.82834 1.82963 1.67791 2.01721 1.83057 1.87345 1.80866 1.80772 1.74321 1.74327 1.74325 1.80321 2.87486 1.80161 1.77145 1.77783 1.69864 1.97845 2.00768 1.94031 1.99175 1.84913 3.14478 2.90647 3.01491 2.90087 3.00924 3.18506 3.06755 3.06412 2.83771 3.06569 3.32589 3.11975 3.21319 3.21335 3.04151 3.26061 3.34070 2.97813 3.06753 3.10773 3.01831 -0.84895 0.94721 -2.92005 -1.15626 1.25966 -2.95558 -1.01463 1.18162 -0.39646 1.54450 -2.54244 0.37574 -1.70130 -2.15099 2.05515 -1.36943 0.46605 2.88555 -1.56215 0.00277 1.83826 -0.56713 1.21477 -2.11357 -0.33167 1.35506 3.13696 0.21526 -1.56892 -2.01730 2.48171 1.95600 0.17182 1.61442 -0.39814 -2.57241 -2.27093 1.99969 -0.17458 -0.04045 -2.05302 2.05590 -1.25973 0.70413 2.72975 0.24284 2.00813 -1.60841 0.15688 -1.87185 0.18525 2.30764 -0.02104 2.03606 -2.12474 0.46357 -1.36002 -1.69253 2.76706 1.03451 -0.75835 2.04953 0.18988 -1.99187 0.20298 -1.65667 2.44477 0.00000 0.00002 -0.00001 0.00008 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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-0.00227 0.00059 0.00173 -0.00226 0.00065 -0.00057 -0.00002 -0.00049 0.00094 -0.00096 0.00035 0.00124 -0.00004 0.00032 0.00033 0.00008 0.00013 -0.00049 0.00004 -0.00015 0.00052 -0.00053 -0.00047 0.00020 0.00035 -0.00108 0.00035 0.00193 0.00016 0.00208 0.00031 0.00210 0.00033 0.00331 0.00188 -0.00059 0.00099 -0.00044 -0.00291 -0.00353 -0.00200 -0.00180 -0.00026 -0.00055 -0.00025 0.00285 0.00315 -0.00165 -0.00135 0.00032 -0.00073 0.00264 0.00158 -0.00319 -0.00425 0.00084 0.00006 0.00135 0.00057 -0.00019 -0.00096 0.00114 -0.00058 -0.00015 0.00172 0.00000 0.00043 0.00074 -0.00097 -0.00054 0.00201 0.00048 -0.00056 0.00046 0.00065 0.00082 0.00101 -0.00014 0.00240 0.00234 -0.00056 0.00199 0.00192 0.00051 0.00041 0.00150 0.00140 -0.00175 -0.00195 -0.00121 -0.00321 -0.00287 -0.00038 -0.00238 -0.00205 -0.00009 0.00002 -0.00016 0.00059 -0.00015 0.00008 0.00063 0.00025 0.00003 0.00003 0.00068 -0.00000 0.00006 0.00004 0.00004 -0.00028 0.00010 0.00003 -0.00028 -0.00050 0.00013 0.00002 -0.00142 0.00006 -0.00022 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00089 -0.00000 0.00003 -0.00003 0.00028 -0.00010 0.00013 -0.00011 -0.00018 -0.00062 -0.00047 -0.00008 -0.00107 -0.00269 -0.00008 -0.00015 0.00374 -0.00169 -0.00151 0.00145 0.00073 -0.00011 -0.00104 -0.00013 -0.00008 -0.00015 -0.00103 -0.00012 -0.00122 -0.00023 -0.00057 0.00013 0.00098 0.00015 0.00009 0.00006 0.00020 -0.00009 -0.00079 -0.00227 0.00059 0.00173 -0.00226 0.00065 -0.00057 -0.00002 -0.00049 0.00094 -0.00096 0.00036 0.00124 -0.00004 0.00032 0.00033 0.00008 0.00013 -0.00049 0.00004 -0.00015 0.00052 -0.00053 -0.00047 0.00020 0.00035 -0.00108 0.00035 0.00193 0.00016 0.00208 0.00031 0.00210 0.00033 0.00331 0.00188 -0.00059 0.00099 -0.00044 -0.00291 -0.00353 -0.00200 -0.00180 -0.00026 -0.00055 -0.00025 0.00286 0.00315 -0.00165 -0.00135 0.00032 -0.00073 0.00264 0.00158 -0.00319 -0.00425 0.00084 0.00006 0.00135 0.00057 -0.00019 -0.00097 0.00114 -0.00058 -0.00015 0.00172 0.00000 0.00043 0.00074 -0.00097 -0.00054 0.00201 0.00048 -0.00056 0.00046 0.00065 0.00082 0.00101 -0.00014 0.00240 0.00234 -0.00056 0.00199 0.00192 0.00051 0.00041 0.00150 0.00140 -0.00175 -0.00195 -0.00121 -0.00321 -0.00287 -0.00038 -0.00238 -0.00205 2.66004 2.66096 2.63929 2.82113 1.93926 1.91427 2.86886 2.98592 1.82471 1.83179 3.40583 1.85494 1.87639 1.82487 3.56747 3.25851 1.86153 1.82350 3.51553 3.33555 1.85308 3.43509 3.44412 1.88230 3.20078 1.83878 1.85781 1.84917 1.83299 1.84335 3.30881 1.86711 1.82438 1.92864 1.92542 1.87363 1.92389 1.86820 1.94280 2.08342 2.07763 1.90814 1.69011 2.00221 1.41647 1.86747 2.14950 2.19008 1.94706 2.11933 1.63077 1.85426 1.72288 2.15010 1.82826 1.82948 1.67688 2.01709 1.82935 1.87322 1.80810 1.80785 1.74419 1.74342 1.74334 1.80327 2.87507 1.80152 1.77066 1.77557 1.69923 1.98018 2.00542 1.94096 1.99119 1.84911 3.14428 2.90741 3.01395 2.90123 3.01047 3.18501 3.06787 3.06444 2.83778 3.06582 3.32540 3.11979 3.21304 3.21387 3.04098 3.26014 3.34090 2.97849 3.06645 3.10809 3.02024 -0.84879 0.94928 -2.91974 -1.15416 1.26000 -2.95227 -1.01275 1.18103 -0.39547 1.54405 -2.54535 0.37221 -1.70330 -2.15279 2.05489 -1.36998 0.46581 2.88840 -1.55900 0.00112 1.83690 -0.56681 1.21404 -2.11093 -0.33009 1.35187 3.13272 0.21610 -1.56886 -2.01595 2.48228 1.95581 0.17085 1.61556 -0.39872 -2.57256 -2.26921 1.99969 -0.17414 -0.03971 -2.05399 2.05536 -1.25772 0.70461 2.72919 0.24330 2.00878 -1.60760 0.15789 -1.87199 0.18765 2.30997 -0.02159 2.03805 -2.12282 0.46408 -1.35961 -1.69103 2.76846 1.03277 -0.76029 2.04833 0.18667 -1.99474 0.20260 -1.65905 2.44272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.006580 0.001615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.747141e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.8644379384 31 31 31 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) -0.0352730690 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407681 0.000000 1.408111 2.313658 0.000000 1.396733 2.301489 2.300737 0.000000 1.492562 2.337281 2.332958 2.386384 0.000000 2.187526 3.290577 2.647735 2.797717 1.026292 0.000000 2.173206 2.607530 3.266444 2.825687 1.012948 1.663628 0.000000 3.907636 5.223251 3.901928 4.039047 3.126725 2.121682 3.655747 0.000000 2.808528 3.334386 1.937970 4.035851 2.825814 2.966442 3.695489 4.143654 0.000000 5.094249 5.621903 5.601644 5.857743 3.611273 3.283269 3.296368 4.015378 4.935728 0.000000 3.666801 3.743527 4.822926 4.145962 2.575711 3.011979 1.579947 4.704943 5.057847 3.050093 0.000000 4.133248 4.440736 5.128910 4.639423 2.802708 2.916331 1.964409 4.299182 5.143187 2.176025 0.992912 0.000000 5.517485 5.890181 5.692367 6.579958 4.203860 3.997323 4.152929 4.822973 4.451097 1.801929 4.195775 3.572984 0.000000 5.059159 5.249227 5.227350 6.238057 3.879087 3.894336 3.855276 5.082893 3.920741 2.350867 3.993948 3.587616 0.985022 0.000000 4.073451 4.149007 5.344468 4.248996 3.163032 3.557110 2.170743 5.072754 5.832641 3.749726 0.965657 1.574562 5.071807 4.934764 0.000000 6.448432 6.743068 6.606569 7.529609 5.147714 4.959801 5.044244 5.697529 5.261521 2.446843 4.919080 4.275065 0.964942 1.559886 5.770430 0.000000 3.673409 4.082207 2.905781 4.940710 3.429502 3.489910 4.187606 4.541049 0.969329 4.799295 5.379295 5.354715 3.979491 3.433604 6.234519 4.687448 0.000000 3.691687 3.865068 3.268472 5.046015 3.253549 3.477864 3.818381 4.840373 1.544417 4.312713 4.810969 4.813548 3.403479 2.694758 5.715624 4.081444 0.980537 0.000000 3.606232 4.792069 3.740972 3.996025 2.534689 1.517801 2.975240 0.965580 3.727348 3.104064 3.946267 3.485871 3.915418 4.159111 4.430016 4.812097 4.034662 4.172088 0.000000 3.980293 5.087481 3.846524 4.611115 2.926640 2.018030 3.463830 1.580423 3.344259 3.040866 4.436166 3.928975 3.402451 3.673887 5.062696 4.262581 3.445601 3.643218 0.996038 0.000000 4.998184 5.610230 5.660986 5.544690 3.516157 3.129480 3.077228 3.735477 5.321208 0.981594 2.697557 1.724481 2.776829 3.254658 3.198544 3.413794 5.345103 4.926550 2.906605 3.147164 0.000000 4.518409 5.342986 5.073714 4.980201 3.078799 2.461381 2.864301 2.769392 4.856114 1.535807 2.958679 2.120474 3.077762 3.528787 3.430217 3.845526 4.970509 4.718809 1.979239 2.343666 0.973044 0.000000 4.868325 5.739525 4.446193 5.800361 3.902751 3.276428 4.460141 3.199811 3.172633 3.390098 5.338547 4.821332 2.816279 3.059675 6.132551 3.493950 2.791623 3.007919 2.676295 1.693900 3.927908 3.432375 0.000000 4.334889 5.106410 3.764688 5.395469 3.574467 3.144557 4.247677 3.500780 2.268444 3.806768 5.285872 4.936895 3.077774 3.000248 6.121124 3.800104 1.817760 2.155645 2.976882 2.099378 4.366557 3.895773 0.983105 0.000000 5.087951 5.805612 4.880930 6.087401 3.941139 3.424605 4.300250 3.669862 3.554638 2.665583 4.921305 4.333507 1.860484 2.233987 5.757809 2.521604 3.086402 2.986847 2.951764 2.096606 3.368549 3.097122 0.978562 1.538585 0.000000 3.711615 2.905104 4.545251 4.748912 3.290002 4.166310 2.865702 6.250403 4.364405 4.519837 2.831914 3.472845 4.546607 3.774119 3.509634 5.135983 4.546775 3.747908 5.449448 5.552388 4.755659 5.006845 5.791075 5.313783 5.375026 0.000000 2.941150 1.971121 3.784218 3.980051 2.866609 3.842623 2.634017 5.961058 3.888771 4.909783 3.047272 3.771281 4.989731 4.221261 3.651899 5.684034 4.248073 3.595461 5.256287 5.410826 5.072050 5.146610 5.761345 5.193840 5.503817 0.969957 0.000000 3.637588 3.094224 4.643231 4.523576 2.941157 3.738389 2.267942 5.767300 4.596131 3.889195 1.887802 2.566771 4.265258 3.657467 2.572465 4.896528 4.820507 4.062632 4.951472 5.169866 3.985635 4.287792 5.613441 5.280666 5.158013 0.975459 1.524873 0.000000 4.423502 4.230275 4.529827 5.759824 3.674768 4.079016 3.761291 5.713474 3.219349 3.755193 4.154155 4.168450 2.742058 1.765361 5.104891 3.224112 2.798859 1.823302 4.853294 4.452560 4.472426 4.636072 3.902931 3.379524 3.402338 2.736379 3.064582 3.073309 0.000000 4.013590 3.604607 4.384735 5.299733 3.338134 3.946713 3.251523 5.815753 3.469818 3.859258 3.523845 3.738724 3.265313 2.340033 4.431232 3.807164 3.309252 2.366836 4.953352 4.745197 4.418511 4.630475 4.522446 4.007839 4.045381 1.750479 2.163745 2.172026 0.988037 0.000000 5.235967 4.889279 5.269068 6.594962 4.602010 5.035414 4.671215 6.639529 3.859732 4.525689 4.960098 5.002040 3.303150 2.343232 5.894401 3.548796 3.323448 2.386423 5.787481 5.329306 5.299311 5.531549 4.590212 4.043194 4.067680 3.182593 3.585389 3.680135 0.965406 1.559607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2325,-.4369,-.1423;-2.6796,.5415,.7657;-2.0896,-1.6802,.5032;-3.1231,-.5481,-1.2125;-.8747,-.0264,-.6065;-.328,-.6664,-1.1936;-.7294,.9251,-.9222;.3293,-2.1901,-2.5157;-.4558,-1.8206,1.5361;2.5489,.9141,-1.2665;-.1481,2.3372,-1.3274;.7174,2.0108,-1.6882;3.1945,.4307,.3449;2.56,.6408,1.0684;-.6106,2.7735,-2.0543;4.0598,.7301,.6494;.3883,-1.8458,2.0119;.6304,-.9045,2.1411;.6879,-1.4615,-1.9932;1.2973,-1.8568,-1.3116;2.0995,1.076,-2.1239;1.6702,.2253,-2.3209;2.2962,-2.2171,.0081;1.6329,-2.1929,.7333;2.7645,-1.363,.1023;-.6812,2.5371,1.4467;-1.443,1.9384,1.402;-.4384,2.6595,.5099;1.2688,.7991,2.2619;.5782,1.458,2.0068;1.5598,1.0495,3.1478; 0.5319253 0.3804685 0.3643986 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= 394 RedAO= T EigKep= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04335853235 -1013.04335853 1 1.009737052974e+03 -4.597512910993e+03 1.475890916528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.35D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D+00 1.48D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.95D-02 1.69D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.74D-04 9.69D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.94D-07 4.09D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.40D-10 1.22D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.05D-13 4.64D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.16D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 536 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.719 -1.655 117.483 -0.488 0.509 115.567 110.296 -0.578 110.050 0.743 0.915 108.855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10975.700S Fri Sep 30 01:04:16 2022 -24.65592 -24.65551 -24.64856 -19.16939 -19.14014 -19.13994 -19.13195 -19.13065 -19.12625 -19.12077 -19.11873 -19.11652 -6.87417 -1.21119 -1.16912 -1.16417 -1.07053 -1.03107 -1.02985 -1.02480 -1.01824 -1.01086 -1.00702 -1.00316 -0.99499 -0.60455 -0.59050 -0.55228 -0.54819 -0.54345 -0.54267 -0.53813 -0.53353 -0.52764 -0.52382 -0.52191 -0.51346 -0.50368 -0.44917 -0.43935 -0.43021 -0.42722 -0.42209 -0.41604 -0.41158 -0.40677 -0.40410 -0.40118 -0.38854 -0.38514 -0.37824 -0.37267 -0.36520 -0.34541 -0.33916 -0.33261 -0.32795 -0.32562 -0.32219 -0.32147 -0.31603 -0.00479 0.02321 0.02478 0.02681 0.05254 0.06592 0.07277 0.07853 0.09218 0.09974 0.11113 0.11773 0.12470 0.12853 0.13302 0.13792 0.14607 0.14866 0.16280 0.16495 0.17168 0.17758 0.18309 0.18979 0.19334 0.19795 0.19915 0.20180 0.20986 0.21039 0.21706 0.22186 0.22703 0.23451 0.23827 0.24237 0.24806 0.25666 0.26024 0.26147 0.26331 0.27072 0.27161 0.27428 0.27915 0.28465 0.28634 0.28963 0.29271 0.29961 0.30214 0.30742 0.31090 0.31721 0.32680 0.33488 0.34216 0.35095 0.35597 0.36961 0.38391 0.39928 0.41405 0.42318 0.43993 0.44824 0.45724 0.46287 0.47370 0.49716 0.49857 0.50888 0.51996 0.52924 0.53623 0.54470 0.55236 0.55630 0.56304 0.56553 0.57575 0.57853 0.58391 0.59793 0.61143 0.61912 0.63413 0.64697 0.64870 0.65693 0.66627 0.67326 0.69292 0.71695 0.75016 0.78865 0.92811 0.93880 0.94584 0.95153 0.96634 0.97982 0.98065 1.00014 1.01369 1.02103 1.02998 1.04680 1.05034 1.05882 1.06310 1.06956 1.07556 1.08466 1.08853 1.09661 1.11013 1.11310 1.11557 1.13891 1.14319 1.16401 1.17064 1.18563 1.21160 1.24439 1.25301 1.27073 1.28414 1.28793 1.30188 1.31104 1.31921 1.32647 1.33175 1.33852 1.34893 1.35615 1.35799 1.36642 1.37467 1.38584 1.39646 1.39875 1.41346 1.42179 1.42892 1.43232 1.43691 1.44363 1.45551 1.46553 1.47657 1.48826 1.49668 1.50512 1.51082 1.53347 1.53962 1.56003 1.57336 1.59677 1.60564 1.61530 1.62643 1.64251 1.64901 1.67436 1.68868 1.69473 1.71660 1.73455 1.74306 1.76422 1.77282 1.78572 1.81787 1.83687 1.84780 1.85318 1.86743 1.95700 1.99686 2.01274 2.03688 2.04123 2.04872 2.06076 2.08553 2.17723 2.19306 2.22163 2.23095 2.25824 2.28757 2.29707 2.32421 2.34616 2.35436 2.35718 2.38229 2.39812 2.40635 2.44090 2.46026 2.48718 2.55254 2.59823 2.61302 2.64294 2.67921 2.68787 2.70279 2.71268 2.73986 2.74757 2.75883 2.78149 2.79824 2.81917 2.83556 2.86173 2.87402 2.95791 3.07643 3.08221 3.09070 3.10023 3.10413 3.10758 3.12494 3.12564 3.13956 3.14961 3.15331 3.15569 3.16696 3.17436 3.18651 3.19350 3.23125 3.25276 3.30091 3.30427 3.31912 3.33275 3.34369 3.36168 3.36490 3.39073 3.50237 3.65219 3.68589 3.69852 3.70685 3.72122 3.73130 3.74705 3.76122 3.76813 3.79380 3.80537 3.81422 3.82169 3.82838 3.84289 3.88252 3.90538 3.91377 3.91582 3.92710 3.93205 3.93923 3.94642 3.95463 3.96879 3.97603 3.97867 4.08618 4.23370 4.26038 4.39636 4.63670 4.64485 5.01888 5.02289 5.02945 5.03404 5.04633 5.04911 5.05843 5.08098 5.15147 5.38686 5.40089 5.41188 5.45025 5.45975 5.47503 5.49776 5.51462 5.55557 5.65142 5.66081 5.66403 5.66830 5.68510 5.70091 5.71820 5.74659 5.76532 6.29402 6.33070 6.34721 6.38658 6.42681 6.43608 6.45142 6.61083 6.61632 14.55072 49.88603 49.90837 49.91986 49.92393 49.93138 49.93199 49.93896 49.95330 49.97886 66.82035 66.83482 66.84666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.055564 -0.450865 -0.415040 -0.400485 -0.967919 0.621298 0.560312 0.365804 0.302192 0.381588 -0.803338 0.429756 -0.750403 0.399875 0.350051 0.355900 -0.694182 0.380237 -0.810386 0.421384 -0.691633 0.335664 -0.752190 0.385656 0.373628 -0.637728 0.298398 0.360798 -0.761428 0.416419 0.341076 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.055564 -0.450865 -0.415040 -0.400485 0.213690 -0.023531 0.005371 -0.011753 -0.023197 0.025619 0.007094 0.021468 -0.003933 0.00000 2.56006438e+00 1.88654107e+00 -9.32034961e-01 1.17718724e+02 -1.65535162e+00 1.17483078e+02 -4.88191306e-01 5.09190209e-01 1.15567207e+02 -8.9264 -5.9553 -0.0007 0.0006 0.0007 14.6791 38.4133 44.8518 51.0594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8635 43.9662 50.8620 56.0131 60.8270 66.7810 82.0472 87.5850 94.8514 103.8778 120.1482 133.1880 138.2597 162.1094 176.0384 188.1799 191.4098 207.5984 219.8156 229.6821 234.7767 244.4353 269.8668 270.6672 274.6088 284.1353 327.0205 337.2331 357.3514 371.2300 392.4341 416.8574 426.8493 454.3081 473.1018 480.4826 485.1213 497.1003 506.0796 513.3228 518.3382 535.0295 558.4743 569.0369 661.0807 668.5170 696.3677 720.0210 745.3886 748.8991 762.0063 841.7114 857.6605 881.4518 936.3446 966.5944 997.2000 1026.9876 1092.4288 1261.8803 1600.5730 1607.9771 1611.7171 1615.4690 1630.7395 1652.2145 1657.4632 1669.6013 1730.1979 2579.7322 2863.2885 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-1.6801,1.4398;-1.2736,-2.3422,.8179;-.6653,-.8376,2.4669;.711,-2.6082,1.9526;.4401,-.8053,.4127;1.1801,-.153,.6959;.6662,-1.1956,-.4943;2.7582,.8633,1.6849;-1.3834,.8388,1.8115;1.5606,1.549,-2.0859;1.0018,-1.4487,-2.0173;1.5388,-.6257,-2.1594;.1473,2.6586,-1.9512;-.6925,2.1623,-1.8139;1.5856,-2.1994,-2.1853;-.0379,3.3202,-2.6288;-1.7032,1.6708,1.4306;-1.8951,1.4587,.4927;2.2251,.9317,.8827;1.7059,1.7796,.9427;2.3055,.9129,-2.0227;2.5218,.9079,-1.0741;.6241,3.0745,.7931;-.2011,2.642,1.1068;.5147,3.0904,-.1792;-1.8271,-1.4365,-1.8864;-1.8449,-1.8149,-.9935;-.8826,-1.4767,-2.127;-2.0978,1.2234,-1.304;-2.0397,.2677,-1.5475;-2.944,1.5343,-1.6495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1098.8644379384 31 31 31 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) -0.0352730690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407681 0.000000 1.408111 2.313658 0.000000 1.396733 2.301489 2.300737 0.000000 1.492562 2.337281 2.332958 2.386384 0.000000 2.187526 3.290577 2.647735 2.797717 1.026292 0.000000 2.173206 2.607530 3.266444 2.825687 1.012948 1.663628 0.000000 3.907636 5.223251 3.901928 4.039047 3.126725 2.121682 3.655747 0.000000 2.808528 3.334386 1.937970 4.035851 2.825814 2.966442 3.695489 4.143654 0.000000 5.094249 5.621903 5.601644 5.857743 3.611273 3.283269 3.296368 4.015378 4.935728 0.000000 3.666801 3.743527 4.822926 4.145962 2.575711 3.011979 1.579947 4.704943 5.057847 3.050093 0.000000 4.133248 4.440736 5.128910 4.639423 2.802708 2.916331 1.964409 4.299182 5.143187 2.176025 0.992912 0.000000 5.517485 5.890181 5.692367 6.579958 4.203860 3.997323 4.152929 4.822973 4.451097 1.801929 4.195775 3.572984 0.000000 5.059159 5.249227 5.227350 6.238057 3.879087 3.894336 3.855276 5.082893 3.920741 2.350867 3.993948 3.587616 0.985022 0.000000 4.073451 4.149007 5.344468 4.248996 3.163032 3.557110 2.170743 5.072754 5.832641 3.749726 0.965657 1.574562 5.071807 4.934764 0.000000 6.448432 6.743068 6.606569 7.529609 5.147714 4.959801 5.044244 5.697529 5.261521 2.446843 4.919080 4.275065 0.964942 1.559886 5.770430 0.000000 3.673409 4.082207 2.905781 4.940710 3.429502 3.489910 4.187606 4.541049 0.969329 4.799295 5.379295 5.354715 3.979491 3.433604 6.234519 4.687448 0.000000 3.691687 3.865068 3.268472 5.046015 3.253549 3.477864 3.818381 4.840373 1.544417 4.312713 4.810969 4.813548 3.403479 2.694758 5.715624 4.081444 0.980537 0.000000 3.606232 4.792069 3.740972 3.996025 2.534689 1.517801 2.975240 0.965580 3.727348 3.104064 3.946267 3.485871 3.915418 4.159111 4.430016 4.812097 4.034662 4.172088 0.000000 3.980293 5.087481 3.846524 4.611115 2.926640 2.018030 3.463830 1.580423 3.344259 3.040866 4.436166 3.928975 3.402451 3.673887 5.062696 4.262581 3.445601 3.643218 0.996038 0.000000 4.998184 5.610230 5.660986 5.544690 3.516157 3.129480 3.077228 3.735477 5.321208 0.981594 2.697557 1.724481 2.776829 3.254658 3.198544 3.413794 5.345103 4.926550 2.906605 3.147164 0.000000 4.518409 5.342986 5.073714 4.980201 3.078799 2.461381 2.864301 2.769392 4.856114 1.535807 2.958679 2.120474 3.077762 3.528787 3.430217 3.845526 4.970509 4.718809 1.979239 2.343666 0.973044 0.000000 4.868325 5.739525 4.446193 5.800361 3.902751 3.276428 4.460141 3.199811 3.172633 3.390098 5.338547 4.821332 2.816279 3.059675 6.132551 3.493950 2.791623 3.007919 2.676295 1.693900 3.927908 3.432375 0.000000 4.334889 5.106410 3.764688 5.395469 3.574467 3.144557 4.247677 3.500780 2.268444 3.806768 5.285872 4.936895 3.077774 3.000248 6.121124 3.800104 1.817760 2.155645 2.976882 2.099378 4.366557 3.895773 0.983105 0.000000 5.087951 5.805612 4.880930 6.087401 3.941139 3.424605 4.300250 3.669862 3.554638 2.665583 4.921305 4.333507 1.860484 2.233987 5.757809 2.521604 3.086402 2.986847 2.951764 2.096606 3.368549 3.097122 0.978562 1.538585 0.000000 3.711615 2.905104 4.545251 4.748912 3.290002 4.166310 2.865702 6.250403 4.364405 4.519837 2.831914 3.472845 4.546607 3.774119 3.509634 5.135983 4.546775 3.747908 5.449448 5.552388 4.755659 5.006845 5.791075 5.313783 5.375026 0.000000 2.941150 1.971121 3.784218 3.980051 2.866609 3.842623 2.634017 5.961058 3.888771 4.909783 3.047272 3.771281 4.989731 4.221261 3.651899 5.684034 4.248073 3.595461 5.256287 5.410826 5.072050 5.146610 5.761345 5.193840 5.503817 0.969957 0.000000 3.637588 3.094224 4.643231 4.523576 2.941157 3.738389 2.267942 5.767300 4.596131 3.889195 1.887802 2.566771 4.265258 3.657467 2.572465 4.896528 4.820507 4.062632 4.951472 5.169866 3.985635 4.287792 5.613441 5.280666 5.158013 0.975459 1.524873 0.000000 4.423502 4.230275 4.529827 5.759824 3.674768 4.079016 3.761291 5.713474 3.219349 3.755193 4.154155 4.168450 2.742058 1.765361 5.104891 3.224112 2.798859 1.823302 4.853294 4.452560 4.472426 4.636072 3.902931 3.379524 3.402338 2.736379 3.064582 3.073309 0.000000 4.013590 3.604607 4.384735 5.299733 3.338134 3.946713 3.251523 5.815753 3.469818 3.859258 3.523845 3.738724 3.265313 2.340033 4.431232 3.807164 3.309252 2.366836 4.953352 4.745197 4.418511 4.630475 4.522446 4.007839 4.045381 1.750479 2.163745 2.172026 0.988037 0.000000 5.235967 4.889279 5.269068 6.594962 4.602010 5.035414 4.671215 6.639529 3.859732 4.525689 4.960098 5.002040 3.303150 2.343232 5.894401 3.548796 3.323448 2.386423 5.787481 5.329306 5.299311 5.531549 4.590212 4.043194 4.067680 3.182593 3.585389 3.680135 0.965406 1.559607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2325,-.4369,-.1423;-2.6796,.5415,.7657;-2.0896,-1.6802,.5032;-3.1231,-.5481,-1.2125;-.8747,-.0264,-.6065;-.328,-.6664,-1.1936;-.7294,.9251,-.9222;.3293,-2.1901,-2.5157;-.4558,-1.8206,1.5361;2.5489,.9141,-1.2665;-.1481,2.3372,-1.3274;.7174,2.0108,-1.6882;3.1945,.4307,.3449;2.56,.6408,1.0684;-.6106,2.7735,-2.0543;4.0598,.7301,.6494;.3883,-1.8458,2.0119;.6304,-.9045,2.1411;.6879,-1.4615,-1.9932;1.2973,-1.8568,-1.3116;2.0995,1.076,-2.1239;1.6702,.2253,-2.3209;2.2962,-2.2171,.0081;1.6329,-2.1929,.7333;2.7645,-1.363,.1023;-.6812,2.5371,1.4467;-1.443,1.9384,1.402;-.4384,2.6595,.5099;1.2688,.7991,2.2619;.5782,1.458,2.0068;1.5598,1.0495,3.1478; 0.5319253 0.3804685 0.3643986 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= 394 RedAO= T EigKep= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04335853235 -1013.04335853 1 1.009737042419e+03 -4.597512908700e+03 1.475890924790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.055564 -0.450865 -0.415040 -0.400485 -0.967919 0.621298 0.560311 0.365804 0.302192 0.381588 -0.803338 0.429756 -0.750403 0.399874 0.350050 0.355899 -0.694181 0.380237 -0.810386 0.421384 -0.691633 0.335664 -0.752190 0.385656 0.373628 -0.637728 0.298398 0.360798 -0.761428 0.416419 0.341076 -0.00000 6.5070 4.7951 -2.3690 8.4230 -96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015 -8.6154 -3.9754 12.5907 4.3742 13.7009 7.9015 103.8278 14.7666 5.0861 -20.5945 44.5264 48.7372 5.6262 13.1973 -57.2149 32.9454 -1837.5320 -1291.1323 -946.0891 88.2242 93.5374 66.0369 -17.1799 123.7530 108.7641 -590.3603 -518.7567 -352.4456 35.0661 47.1880 -3.9732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433585 RMSD=1.794e-09 Dipole=1.1333453,1.1108856,-2.9091434 Quadrupole=6.5425778,-5.2035152,-1.3390626,-9.1339187,9.6762872,-2.1557147 PG=C01 [X(B1F3H18O9)] 0 -0.1982466833 -1.6801161428 1.4398252209 0 -1.2736053745 -2.3421898054 0.817869887 0 -0.6652933883 -0.8376203902 2.4668821995 0 0.7109629506 -2.6081623054 1.9525937615 0 0.4401102051 -0.8053476427 0.4126830062 0 1.180058155 -0.1530006238 0.6958721876 0 0.6662007982 -1.195640674 -0.494299923 0 2.758212561 0.8632911325 1.6848682391 0 -1.3834346741 0.8388182121 1.8114783911 0 1.5606068091 1.5489569709 -2.0859223109 0 1.001804366 -1.4487248264 -2.0173071164 0 1.5387645164 -0.6257159463 -2.1594489021 0 0.1472614364 2.6585748192 -1.9511958488 0 -0.6924669415 2.1623239493 -1.8138635879 0 1.5855990688 -2.1993693769 -2.1852641075 0 -0.0378569777 3.320191728 -2.6287698867 0 -1.7032141401 1.6708418223 1.430589308 0 -1.8951150228 1.4586981468 0.4927072429 0 2.2251434227 0.9317198423 0.8826843913 0 1.7059355177 1.7796074566 0.9426987995 0 2.305532713 0.9128591403 -2.0227476879 0 2.5217897842 0.9079032247 -1.0740525906 0 0.6241451914 3.0744585397 0.7930796041 0 -0.2011106256 2.6419574945 1.106753817 0 0.51474027 3.0903756614 -0.1792171446 0 -1.8270557791 -1.4364840202 -1.8863898399 0 -1.8448677534 -1.8148536077 -0.9934535842 0 -0.882599174 -1.476748915 -2.1270148338 0 -2.0978146552 1.2234464617 -1.3039557665 0 -2.0397056368 0.2676602724 -1.5474977347 0 -2.9439702032 1.5342567835 -1.6495370002 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-1.6801,1.4398;-1.2736,-2.3422,.8179;-.6653,-.8376,2.4669;.711,-2.6082,1.9526;.4401,-.8053,.4127;1.1801,-.153,.6959;.6662,-1.1956,-.4943;2.7582,.8633,1.6849;-1.3834,.8388,1.8115;1.5606,1.549,-2.0859;1.0018,-1.4487,-2.0173;1.5388,-.6257,-2.1594;.1473,2.6586,-1.9512;-.6925,2.1623,-1.8139;1.5856,-2.1994,-2.1853;-.0379,3.3202,-2.6288;-1.7032,1.6708,1.4306;-1.8951,1.4587,.4927;2.2251,.9317,.8827;1.7059,1.7796,.9427;2.3055,.9129,-2.0227;2.5218,.9079,-1.0741;.6241,3.0745,.7931;-.2011,2.642,1.1068;.5147,3.0904,-.1792;-1.8271,-1.4365,-1.8864;-1.8449,-1.8149,-.9935;-.8826,-1.4767,-2.127;-2.0978,1.2234,-1.304;-2.0397,.2677,-1.5475;-2.944,1.5343,-1.6495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1098.8644379384 31 31 31 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) -0.0352730690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407681 0.000000 1.408111 2.313658 0.000000 1.396733 2.301489 2.300737 0.000000 1.492562 2.337281 2.332958 2.386384 0.000000 2.187526 3.290577 2.647735 2.797717 1.026292 0.000000 2.173206 2.607530 3.266444 2.825687 1.012948 1.663628 0.000000 3.907636 5.223251 3.901928 4.039047 3.126725 2.121682 3.655747 0.000000 2.808528 3.334386 1.937970 4.035851 2.825814 2.966442 3.695489 4.143654 0.000000 5.094249 5.621903 5.601644 5.857743 3.611273 3.283269 3.296368 4.015378 4.935728 0.000000 3.666801 3.743527 4.822926 4.145962 2.575711 3.011979 1.579947 4.704943 5.057847 3.050093 0.000000 4.133248 4.440736 5.128910 4.639423 2.802708 2.916331 1.964409 4.299182 5.143187 2.176025 0.992912 0.000000 5.517485 5.890181 5.692367 6.579958 4.203860 3.997323 4.152929 4.822973 4.451097 1.801929 4.195775 3.572984 0.000000 5.059159 5.249227 5.227350 6.238057 3.879087 3.894336 3.855276 5.082893 3.920741 2.350867 3.993948 3.587616 0.985022 0.000000 4.073451 4.149007 5.344468 4.248996 3.163032 3.557110 2.170743 5.072754 5.832641 3.749726 0.965657 1.574562 5.071807 4.934764 0.000000 6.448432 6.743068 6.606569 7.529609 5.147714 4.959801 5.044244 5.697529 5.261521 2.446843 4.919080 4.275065 0.964942 1.559886 5.770430 0.000000 3.673409 4.082207 2.905781 4.940710 3.429502 3.489910 4.187606 4.541049 0.969329 4.799295 5.379295 5.354715 3.979491 3.433604 6.234519 4.687448 0.000000 3.691687 3.865068 3.268472 5.046015 3.253549 3.477864 3.818381 4.840373 1.544417 4.312713 4.810969 4.813548 3.403479 2.694758 5.715624 4.081444 0.980537 0.000000 3.606232 4.792069 3.740972 3.996025 2.534689 1.517801 2.975240 0.965580 3.727348 3.104064 3.946267 3.485871 3.915418 4.159111 4.430016 4.812097 4.034662 4.172088 0.000000 3.980293 5.087481 3.846524 4.611115 2.926640 2.018030 3.463830 1.580423 3.344259 3.040866 4.436166 3.928975 3.402451 3.673887 5.062696 4.262581 3.445601 3.643218 0.996038 0.000000 4.998184 5.610230 5.660986 5.544690 3.516157 3.129480 3.077228 3.735477 5.321208 0.981594 2.697557 1.724481 2.776829 3.254658 3.198544 3.413794 5.345103 4.926550 2.906605 3.147164 0.000000 4.518409 5.342986 5.073714 4.980201 3.078799 2.461381 2.864301 2.769392 4.856114 1.535807 2.958679 2.120474 3.077762 3.528787 3.430217 3.845526 4.970509 4.718809 1.979239 2.343666 0.973044 0.000000 4.868325 5.739525 4.446193 5.800361 3.902751 3.276428 4.460141 3.199811 3.172633 3.390098 5.338547 4.821332 2.816279 3.059675 6.132551 3.493950 2.791623 3.007919 2.676295 1.693900 3.927908 3.432375 0.000000 4.334889 5.106410 3.764688 5.395469 3.574467 3.144557 4.247677 3.500780 2.268444 3.806768 5.285872 4.936895 3.077774 3.000248 6.121124 3.800104 1.817760 2.155645 2.976882 2.099378 4.366557 3.895773 0.983105 0.000000 5.087951 5.805612 4.880930 6.087401 3.941139 3.424605 4.300250 3.669862 3.554638 2.665583 4.921305 4.333507 1.860484 2.233987 5.757809 2.521604 3.086402 2.986847 2.951764 2.096606 3.368549 3.097122 0.978562 1.538585 0.000000 3.711615 2.905104 4.545251 4.748912 3.290002 4.166310 2.865702 6.250403 4.364405 4.519837 2.831914 3.472845 4.546607 3.774119 3.509634 5.135983 4.546775 3.747908 5.449448 5.552388 4.755659 5.006845 5.791075 5.313783 5.375026 0.000000 2.941150 1.971121 3.784218 3.980051 2.866609 3.842623 2.634017 5.961058 3.888771 4.909783 3.047272 3.771281 4.989731 4.221261 3.651899 5.684034 4.248073 3.595461 5.256287 5.410826 5.072050 5.146610 5.761345 5.193840 5.503817 0.969957 0.000000 3.637588 3.094224 4.643231 4.523576 2.941157 3.738389 2.267942 5.767300 4.596131 3.889195 1.887802 2.566771 4.265258 3.657467 2.572465 4.896528 4.820507 4.062632 4.951472 5.169866 3.985635 4.287792 5.613441 5.280666 5.158013 0.975459 1.524873 0.000000 4.423502 4.230275 4.529827 5.759824 3.674768 4.079016 3.761291 5.713474 3.219349 3.755193 4.154155 4.168450 2.742058 1.765361 5.104891 3.224112 2.798859 1.823302 4.853294 4.452560 4.472426 4.636072 3.902931 3.379524 3.402338 2.736379 3.064582 3.073309 0.000000 4.013590 3.604607 4.384735 5.299733 3.338134 3.946713 3.251523 5.815753 3.469818 3.859258 3.523845 3.738724 3.265313 2.340033 4.431232 3.807164 3.309252 2.366836 4.953352 4.745197 4.418511 4.630475 4.522446 4.007839 4.045381 1.750479 2.163745 2.172026 0.988037 0.000000 5.235967 4.889279 5.269068 6.594962 4.602010 5.035414 4.671215 6.639529 3.859732 4.525689 4.960098 5.002040 3.303150 2.343232 5.894401 3.548796 3.323448 2.386423 5.787481 5.329306 5.299311 5.531549 4.590212 4.043194 4.067680 3.182593 3.585389 3.680135 0.965406 1.559607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2325,-.4369,-.1423;-2.6796,.5415,.7657;-2.0896,-1.6802,.5032;-3.1231,-.5481,-1.2125;-.8747,-.0264,-.6065;-.328,-.6664,-1.1936;-.7294,.9251,-.9222;.3293,-2.1901,-2.5157;-.4558,-1.8206,1.5361;2.5489,.9141,-1.2665;-.1481,2.3372,-1.3274;.7174,2.0108,-1.6882;3.1945,.4307,.3449;2.56,.6408,1.0684;-.6106,2.7735,-2.0543;4.0598,.7301,.6494;.3883,-1.8458,2.0119;.6304,-.9045,2.1411;.6879,-1.4615,-1.9932;1.2973,-1.8568,-1.3116;2.0995,1.076,-2.1239;1.6702,.2253,-2.3209;2.2962,-2.2171,.0081;1.6329,-2.1929,.7333;2.7645,-1.363,.1023;-.6812,2.5371,1.4467;-1.443,1.9384,1.402;-.4384,2.6595,.5099;1.2688,.7991,2.2619;.5782,1.458,2.0068;1.5598,1.0495,3.1478; 0.5319253 0.3804685 0.3643986 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= 394 RedAO= T EigKep= 1.58D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04335853235 -1013.04335853 1 1.009737042419e+03 -4.597512908700e+03 1.475890924790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.6975 161.07 0.0232 0.000 61 62 0.67136 61 65 0.11336 -1012.76048134 2 Singlet-A 7.8474 157.99 0.0350 0.000 60 62 0.66758 3 Singlet-A 7.8640 157.66 0.0223 0.000 59 62 0.67491 4 Singlet-A 7.9199 156.55 0.0428 0.000 58 62 0.66792 58 63 0.10586 58 64 0.13094 5 Singlet-A 7.9922 155.13 0.0640 0.000 57 62 0.65302 57 63 0.18355 6 Singlet-A 8.1301 152.50 0.1322 0.000 56 62 0.65289 56 63 0.18130 7 Singlet-A 8.2344 150.57 0.0345 0.000 54 64 0.11562 55 62 0.67338 55 65 -0.12381 8 Singlet-A 8.4114 147.40 0.0722 0.000 54 62 0.66177 54 65 -0.10672 55 64 0.15810 9 Singlet-A 8.5900 144.34 0.0032 0.000 61 63 0.64879 61 64 0.10631 61 65 0.19056 10 Singlet-A 8.6364 143.56 0.0169 0.000 61 62 0.14862 61 64 0.56380 61 65 -0.35906 11 Singlet-A 8.6790 142.86 0.0052 0.000 61 63 -0.21520 61 64 0.36409 61 65 0.50812 12 Singlet-A 8.7439 141.79 0.0015 0.000 57 62 -0.10805 57 63 0.16009 59 64 -0.11837 60 63 0.61890 60 66 -0.11579 13 Singlet-A 8.7595 141.54 0.0053 0.000 57 63 0.17829 58 63 -0.14533 59 63 0.55343 59 66 -0.14521 60 64 -0.21973 14 Singlet-A 8.7918 141.02 0.0067 0.000 59 63 0.16223 59 64 -0.20265 60 63 -0.11957 60 64 0.59086 15 Singlet-A 8.8186 140.59 0.0124 0.000 58 63 0.21601 58 64 0.11119 59 63 0.23877 59 64 0.55848 60 63 0.11408 60 64 0.14561 16 Singlet-A 8.8304 140.41 0.0002 0.000 57 62 0.12963 57 63 -0.34350 57 66 0.11468 58 63 0.36369 58 65 0.10238 59 63 0.19657 59 64 -0.27091 60 63 0.14470 60 64 -0.11648 17 Singlet-A 8.8448 140.18 0.0504 0.000 57 62 -0.11725 57 63 0.25065 58 62 -0.12533 58 63 0.23282 58 64 0.44936 58 65 0.13360 59 64 -0.10273 60 63 -0.13692 60 65 0.22132 18 Singlet-A 8.8466 140.15 0.0090 0.000 57 63 -0.15393 58 64 -0.15847 59 65 0.40314 60 65 0.46781 19 Singlet-A 8.8768 139.67 0.0043 0.000 53 62 0.10015 57 63 -0.23006 57 64 0.11504 57 65 -0.10084 58 63 -0.32275 58 64 0.41517 58 65 -0.15811 59 65 0.21351 60 65 -0.14533 20 Singlet-A 8.8952 139.38 0.0198 0.000 57 63 0.20023 58 63 0.17206 58 64 -0.11477 59 65 0.46367 60 65 -0.37175 61 65 -0.13813 PT7027S Fri Sep 30 01:19:42 2022 -24.65592 -24.65551 -24.64856 -19.16939 -19.14014 -19.13994 -19.13195 -19.13065 -19.12625 -19.12077 -19.11873 -19.11652 -6.87417 -1.21119 -1.16912 -1.16417 -1.07053 -1.03107 -1.02985 -1.02480 -1.01824 -1.01086 -1.00702 -1.00316 -0.99499 -0.60455 -0.59050 -0.55228 -0.54819 -0.54345 -0.54267 -0.53813 -0.53353 -0.52764 -0.52382 -0.52191 -0.51346 -0.50368 -0.44917 -0.43935 -0.43021 -0.42722 -0.42209 -0.41604 -0.41158 -0.40677 -0.40410 -0.40118 -0.38854 -0.38514 -0.37824 -0.37267 -0.36520 -0.34541 -0.33916 -0.33261 -0.32795 -0.32562 -0.32219 -0.32147 -0.31603 -0.00479 0.02321 0.02478 0.02681 0.05254 0.06592 0.07277 0.07853 0.09218 0.09974 0.11113 0.11773 0.12470 0.12853 0.13302 0.13792 0.14607 0.14866 0.16280 0.16495 0.17168 0.17758 0.18309 0.18979 0.19334 0.19795 0.19915 0.20180 0.20986 0.21039 0.21706 0.22186 0.22703 0.23451 0.23827 0.24237 0.24806 0.25666 0.26024 0.26147 0.26331 0.27072 0.27161 0.27428 0.27915 0.28465 0.28634 0.28963 0.29271 0.29961 0.30214 0.30742 0.31090 0.31721 0.32680 0.33488 0.34216 0.35095 0.35597 0.36961 0.38391 0.39928 0.41405 0.42318 0.43993 0.44824 0.45724 0.46287 0.47370 0.49716 0.49857 0.50888 0.51996 0.52924 0.53623 0.54470 0.55236 0.55630 0.56304 0.56553 0.57575 0.57853 0.58391 0.59793 0.61143 0.61912 0.63413 0.64697 0.64870 0.65693 0.66627 0.67326 0.69292 0.71695 0.75016 0.78865 0.92811 0.93880 0.94584 0.95153 0.96634 0.97982 0.98065 1.00014 1.01369 1.02103 1.02998 1.04680 1.05034 1.05882 1.06310 1.06956 1.07556 1.08466 1.08853 1.09661 1.11013 1.11310 1.11557 1.13891 1.14319 1.16401 1.17064 1.18563 1.21160 1.24439 1.25301 1.27073 1.28414 1.28793 1.30188 1.31104 1.31921 1.32647 1.33175 1.33852 1.34893 1.35615 1.35799 1.36642 1.37467 1.38584 1.39646 1.39875 1.41346 1.42179 1.42892 1.43232 1.43691 1.44363 1.45551 1.46553 1.47657 1.48826 1.49668 1.50512 1.51082 1.53347 1.53962 1.56003 1.57336 1.59677 1.60564 1.61530 1.62643 1.64251 1.64901 1.67436 1.68868 1.69473 1.71660 1.73455 1.74306 1.76422 1.77282 1.78572 1.81787 1.83687 1.84780 1.85318 1.86743 1.95700 1.99686 2.01274 2.03688 2.04123 2.04872 2.06076 2.08554 2.17723 2.19306 2.22163 2.23095 2.25824 2.28757 2.29707 2.32421 2.34616 2.35436 2.35718 2.38229 2.39812 2.40635 2.44090 2.46026 2.48718 2.55254 2.59823 2.61302 2.64294 2.67921 2.68787 2.70279 2.71268 2.73986 2.74757 2.75883 2.78149 2.79824 2.81917 2.83556 2.86173 2.87402 2.95791 3.07643 3.08221 3.09070 3.10023 3.10413 3.10758 3.12494 3.12564 3.13956 3.14961 3.15331 3.15569 3.16696 3.17436 3.18651 3.19350 3.23125 3.25276 3.30091 3.30427 3.31912 3.33275 3.34369 3.36168 3.36490 3.39073 3.50237 3.65219 3.68589 3.69852 3.70685 3.72122 3.73130 3.74705 3.76122 3.76813 3.79380 3.80537 3.81422 3.82169 3.82838 3.84289 3.88252 3.90538 3.91377 3.91582 3.92710 3.93205 3.93923 3.94642 3.95463 3.96879 3.97603 3.97867 4.08618 4.23370 4.26038 4.39636 4.63670 4.64485 5.01888 5.02289 5.02945 5.03404 5.04633 5.04911 5.05843 5.08098 5.15147 5.38686 5.40089 5.41188 5.45025 5.45975 5.47503 5.49776 5.51462 5.55557 5.65142 5.66081 5.66403 5.66830 5.68510 5.70091 5.71820 5.74659 5.76532 6.29402 6.33070 6.34721 6.38658 6.42681 6.43608 6.45142 6.61083 6.61632 14.55072 49.88603 49.90837 49.91986 49.92393 49.93138 49.93199 49.93896 49.95330 49.97886 66.82035 66.83482 66.84666 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.055564 -0.450865 -0.415040 -0.400485 -0.967919 0.621298 0.560311 0.365804 0.302192 0.381588 -0.803338 0.429756 -0.750403 0.399874 0.350050 0.355899 -0.694181 0.380237 -0.810386 0.421384 -0.691633 0.335664 -0.752190 0.385656 0.373628 -0.637728 0.298398 0.360798 -0.761428 0.416419 0.341076 -0.00000 6.5070 4.7951 -2.3690 8.4230 -96.3208 -91.6808 -75.1146 4.3742 13.7009 7.9015 -8.6154 -3.9754 12.5907 4.3742 13.7009 7.9015 103.8278 14.7666 5.0861 -20.5945 44.5264 48.7372 5.6262 13.1973 -57.2149 32.9454 -1837.5320 -1291.1323 -946.0891 88.2242 93.5374 66.0369 -17.1799 123.7530 108.7641 -590.3603 -518.7567 -352.4456 35.0661 47.1880 -3.9732 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433585 RMSD=1.794e-09 PG=C01 [X(B1F3H18O9)] 0 -0.1982466833 -1.6801161428 1.4398252209 0 -1.2736053745 -2.3421898054 0.817869887 0 -0.6652933883 -0.8376203902 2.4668821995 0 0.7109629506 -2.6081623054 1.9525937615 0 0.4401102051 -0.8053476427 0.4126830062 0 1.180058155 -0.1530006238 0.6958721876 0 0.6662007982 -1.195640674 -0.494299923 0 2.758212561 0.8632911325 1.6848682391 0 -1.3834346741 0.8388182121 1.8114783911 0 1.5606068091 1.5489569709 -2.0859223109 0 1.001804366 -1.4487248264 -2.0173071164 0 1.5387645164 -0.6257159463 -2.1594489021 0 0.1472614364 2.6585748192 -1.9511958488 0 -0.6924669415 2.1623239493 -1.8138635879 0 1.5855990688 -2.1993693769 -2.1852641075 0 -0.0378569777 3.320191728 -2.6287698867 0 -1.7032141401 1.6708418223 1.430589308 0 -1.8951150228 1.4586981468 0.4927072429 0 2.2251434227 0.9317198423 0.8826843913 0 1.7059355177 1.7796074566 0.9426987995 0 2.305532713 0.9128591403 -2.0227476879 0 2.5217897842 0.9079032247 -1.0740525906 0 0.6241451914 3.0744585397 0.7930796041 0 -0.2011106256 2.6419574945 1.106753817 0 0.51474027 3.0903756614 -0.1792171446 0 -1.8270557791 -1.4364840202 -1.8863898399 0 -1.8448677534 -1.8148536077 -0.9934535842 0 -0.882599174 -1.476748915 -2.1270148338 0 -2.0978146552 1.2234464617 -1.3039557665 0 -2.0397056368 0.2676602724 -1.5474977347 0 -2.9439702032 1.5342567835 -1.6495370002 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1982,-1.6801,1.4398;-1.2736,-2.3422,.8179;-.6653,-.8376,2.4669;.711,-2.6082,1.9526;.4401,-.8053,.4127;1.1801,-.153,.6959;.6662,-1.1956,-.4943;2.7582,.8633,1.6849;-1.3834,.8388,1.8115;1.5606,1.549,-2.0859;1.0018,-1.4487,-2.0173;1.5388,-.6257,-2.1594;.1473,2.6586,-1.9512;-.6925,2.1623,-1.8139;1.5856,-2.1994,-2.1853;-.0379,3.3202,-2.6288;-1.7032,1.6708,1.4306;-1.8951,1.4587,.4927;2.2251,.9317,.8827;1.7059,1.7796,.9427;2.3055,.9129,-2.0227;2.5218,.9079,-1.0741;.6241,3.0745,.7931;-.2011,2.642,1.1068;.5147,3.0904,-.1792;-1.8271,-1.4365,-1.8864;-1.8449,-1.8149,-.9935;-.8826,-1.4767,-2.127;-2.0978,1.2234,-1.304;-2.0397,.2677,-1.5475;-2.944,1.5343,-1.6495; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF54 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 747 A 669 A 669 952 747 61 61 1098.8644379384 31 31 31 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) -0.0352730690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407681 0.000000 1.408111 2.313658 0.000000 1.396733 2.301489 2.300737 0.000000 1.492562 2.337281 2.332958 2.386384 0.000000 2.187526 3.290577 2.647735 2.797717 1.026292 0.000000 2.173206 2.607530 3.266444 2.825687 1.012948 1.663628 0.000000 3.907636 5.223251 3.901928 4.039047 3.126725 2.121682 3.655747 0.000000 2.808528 3.334386 1.937970 4.035851 2.825814 2.966442 3.695489 4.143654 0.000000 5.094249 5.621903 5.601644 5.857743 3.611273 3.283269 3.296368 4.015378 4.935728 0.000000 3.666801 3.743527 4.822926 4.145962 2.575711 3.011979 1.579947 4.704943 5.057847 3.050093 0.000000 4.133248 4.440736 5.128910 4.639423 2.802708 2.916331 1.964409 4.299182 5.143187 2.176025 0.992912 0.000000 5.517485 5.890181 5.692367 6.579958 4.203860 3.997323 4.152929 4.822973 4.451097 1.801929 4.195775 3.572984 0.000000 5.059159 5.249227 5.227350 6.238057 3.879087 3.894336 3.855276 5.082893 3.920741 2.350867 3.993948 3.587616 0.985022 0.000000 4.073451 4.149007 5.344468 4.248996 3.163032 3.557110 2.170743 5.072754 5.832641 3.749726 0.965657 1.574562 5.071807 4.934764 0.000000 6.448432 6.743068 6.606569 7.529609 5.147714 4.959801 5.044244 5.697529 5.261521 2.446843 4.919080 4.275065 0.964942 1.559886 5.770430 0.000000 3.673409 4.082207 2.905781 4.940710 3.429502 3.489910 4.187606 4.541049 0.969329 4.799295 5.379295 5.354715 3.979491 3.433604 6.234519 4.687448 0.000000 3.691687 3.865068 3.268472 5.046015 3.253549 3.477864 3.818381 4.840373 1.544417 4.312713 4.810969 4.813548 3.403479 2.694758 5.715624 4.081444 0.980537 0.000000 3.606232 4.792069 3.740972 3.996025 2.534689 1.517801 2.975240 0.965580 3.727348 3.104064 3.946267 3.485871 3.915418 4.159111 4.430016 4.812097 4.034662 4.172088 0.000000 3.980293 5.087481 3.846524 4.611115 2.926640 2.018030 3.463830 1.580423 3.344259 3.040866 4.436166 3.928975 3.402451 3.673887 5.062696 4.262581 3.445601 3.643218 0.996038 0.000000 4.998184 5.610230 5.660986 5.544690 3.516157 3.129480 3.077228 3.735477 5.321208 0.981594 2.697557 1.724481 2.776829 3.254658 3.198544 3.413794 5.345103 4.926550 2.906605 3.147164 0.000000 4.518409 5.342986 5.073714 4.980201 3.078799 2.461381 2.864301 2.769392 4.856114 1.535807 2.958679 2.120474 3.077762 3.528787 3.430217 3.845526 4.970509 4.718809 1.979239 2.343666 0.973044 0.000000 4.868325 5.739525 4.446193 5.800361 3.902751 3.276428 4.460141 3.199811 3.172633 3.390098 5.338547 4.821332 2.816279 3.059675 6.132551 3.493950 2.791623 3.007919 2.676295 1.693900 3.927908 3.432375 0.000000 4.334889 5.106410 3.764688 5.395469 3.574467 3.144557 4.247677 3.500780 2.268444 3.806768 5.285872 4.936895 3.077774 3.000248 6.121124 3.800104 1.817760 2.155645 2.976882 2.099378 4.366557 3.895773 0.983105 0.000000 5.087951 5.805612 4.880930 6.087401 3.941139 3.424605 4.300250 3.669862 3.554638 2.665583 4.921305 4.333507 1.860484 2.233987 5.757809 2.521604 3.086402 2.986847 2.951764 2.096606 3.368549 3.097122 0.978562 1.538585 0.000000 3.711615 2.905104 4.545251 4.748912 3.290002 4.166310 2.865702 6.250403 4.364405 4.519837 2.831914 3.472845 4.546607 3.774119 3.509634 5.135983 4.546775 3.747908 5.449448 5.552388 4.755659 5.006845 5.791075 5.313783 5.375026 0.000000 2.941150 1.971121 3.784218 3.980051 2.866609 3.842623 2.634017 5.961058 3.888771 4.909783 3.047272 3.771281 4.989731 4.221261 3.651899 5.684034 4.248073 3.595461 5.256287 5.410826 5.072050 5.146610 5.761345 5.193840 5.503817 0.969957 0.000000 3.637588 3.094224 4.643231 4.523576 2.941157 3.738389 2.267942 5.767300 4.596131 3.889195 1.887802 2.566771 4.265258 3.657467 2.572465 4.896528 4.820507 4.062632 4.951472 5.169866 3.985635 4.287792 5.613441 5.280666 5.158013 0.975459 1.524873 0.000000 4.423502 4.230275 4.529827 5.759824 3.674768 4.079016 3.761291 5.713474 3.219349 3.755193 4.154155 4.168450 2.742058 1.765361 5.104891 3.224112 2.798859 1.823302 4.853294 4.452560 4.472426 4.636072 3.902931 3.379524 3.402338 2.736379 3.064582 3.073309 0.000000 4.013590 3.604607 4.384735 5.299733 3.338134 3.946713 3.251523 5.815753 3.469818 3.859258 3.523845 3.738724 3.265313 2.340033 4.431232 3.807164 3.309252 2.366836 4.953352 4.745197 4.418511 4.630475 4.522446 4.007839 4.045381 1.750479 2.163745 2.172026 0.988037 0.000000 5.235967 4.889279 5.269068 6.594962 4.602010 5.035414 4.671215 6.639529 3.859732 4.525689 4.960098 5.002040 3.303150 2.343232 5.894401 3.548796 3.323448 2.386423 5.787481 5.329306 5.299311 5.531549 4.590212 4.043194 4.067680 3.182593 3.585389 3.680135 0.965406 1.559607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2325,-.4369,-.1423;-2.6796,.5415,.7657;-2.0896,-1.6802,.5032;-3.1231,-.5481,-1.2125;-.8747,-.0264,-.6065;-.328,-.6664,-1.1936;-.7294,.9251,-.9222;.3293,-2.1901,-2.5157;-.4558,-1.8206,1.5361;2.5489,.9141,-1.2665;-.1481,2.3372,-1.3274;.7174,2.0108,-1.6882;3.1945,.4307,.3449;2.56,.6408,1.0684;-.6106,2.7735,-2.0543;4.0598,.7301,.6494;.3883,-1.8458,2.0119;.6304,-.9045,2.1411;.6879,-1.4615,-1.9932;1.2973,-1.8568,-1.3116;2.0995,1.076,-2.1239;1.6702,.2253,-2.3209;2.2962,-2.2171,.0081;1.6329,-2.1929,.7333;2.7645,-1.363,.1023;-.6812,2.5371,1.4467;-1.443,1.9384,1.402;-.4384,2.6595,.5099;1.2688,.7991,2.2619;.5782,1.458,2.0068;1.5598,1.0495,3.1478; 0.5319253 0.3804685 0.3643986 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= 669 RedAO= T EigKep= 5.99D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05044539911 -1013.08951165090 -0.039066251790 -1013.08968747735 -0.000175826449 -1013.08984343489 -0.000155957541 -1013.08985338033 -0.000009945434 -1013.08985426113 -0.000000880804 -1013.08985428860 -0.000000027470 -1013.08985429820 -0.000000009601 -1013.08985429832 -0.000000000121 -1013.08985430 9 1.009606672092e+03 -4.597847195028e+03 1.476309085680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3348.800S Fri Sep 30 01:27:17 2022 -24.65385 -24.65337 -24.64662 -19.16724 -19.13969 -19.13942 -19.13163 -19.13046 -19.12607 -19.12074 -19.11854 -19.11635 -6.86349 -1.20715 -1.16582 -1.16089 -1.06823 -1.03007 -1.02883 -1.02375 -1.01728 -1.00975 -1.00599 -1.00214 -0.99387 -0.60091 -0.58821 -0.55009 -0.54695 -0.54215 -0.54124 -0.53711 -0.53222 -0.52667 -0.52227 -0.52049 -0.51041 -0.50089 -0.44874 -0.43921 -0.42876 -0.42602 -0.42121 -0.41565 -0.41125 -0.40643 -0.40352 -0.40067 -0.38833 -0.38477 -0.37752 -0.37262 -0.36478 -0.34537 -0.33908 -0.33281 -0.32818 -0.32582 -0.32240 -0.32165 -0.31623 -0.00550 0.02248 0.02423 0.02598 0.05095 0.06396 0.06987 0.07654 0.09057 0.09781 0.10863 0.11559 0.12355 0.12623 0.13172 0.13449 0.14223 0.14590 0.16018 0.16237 0.16866 0.17358 0.17869 0.18474 0.18801 0.19316 0.19569 0.19784 0.20413 0.20642 0.20914 0.21917 0.22466 0.22840 0.23265 0.23885 0.24476 0.25039 0.25514 0.25717 0.25967 0.26265 0.26599 0.26911 0.27239 0.27707 0.28049 0.28527 0.28701 0.28811 0.29007 0.29929 0.30022 0.30577 0.31073 0.32588 0.32869 0.34028 0.34760 0.36506 0.37584 0.37998 0.39892 0.41036 0.41164 0.42509 0.42817 0.44060 0.44592 0.45723 0.46377 0.46768 0.48633 0.49666 0.49852 0.50929 0.51155 0.51422 0.52159 0.52587 0.53401 0.53815 0.54473 0.54892 0.54933 0.55476 0.56867 0.58237 0.58305 0.59232 0.59687 0.59984 0.60958 0.61908 0.62814 0.64309 0.64841 0.65452 0.65648 0.66555 0.67413 0.68549 0.68810 0.69193 0.71290 0.71514 0.72111 0.73249 0.74188 0.75874 0.76435 0.77959 0.78897 0.79774 0.80104 0.81880 0.83316 0.83780 0.85281 0.86186 0.86493 0.87943 0.88339 0.89458 0.89617 0.90792 0.91079 0.91655 0.92759 0.94037 0.94351 0.94850 0.95633 0.96259 0.96517 0.97176 0.98851 0.99410 0.99893 1.00662 1.00942 1.01441 1.01756 1.02528 1.02870 1.03633 1.03936 1.04710 1.06152 1.06369 1.06893 1.07161 1.08158 1.08433 1.08804 1.10605 1.11162 1.11830 1.12722 1.13144 1.14315 1.14760 1.16276 1.16430 1.17258 1.18088 1.18778 1.19919 1.21209 1.22164 1.22464 1.23022 1.23767 1.25615 1.26268 1.26661 1.27426 1.28338 1.28872 1.29303 1.30229 1.30881 1.32060 1.32597 1.32962 1.33753 1.34272 1.34483 1.34616 1.35446 1.35766 1.37764 1.38240 1.38525 1.39499 1.40731 1.41052 1.41801 1.42372 1.43145 1.44213 1.45242 1.47215 1.47905 1.48877 1.49070 1.49656 1.50501 1.52404 1.52703 1.53878 1.54869 1.55896 1.56377 1.57249 1.58514 1.59212 1.60000 1.60504 1.61192 1.62905 1.63535 1.64345 1.65817 1.67423 1.68896 1.70195 1.70851 1.71642 1.73443 1.74786 1.77313 1.78423 1.79189 1.80677 1.83975 1.85273 1.86498 1.89826 1.90906 1.92045 1.94344 1.97968 1.98554 2.00079 2.03079 2.04554 2.06818 2.08860 2.12027 2.13892 2.14470 2.15303 2.16218 2.18526 2.19311 2.22954 2.24692 2.25013 2.26447 2.28138 2.29181 2.29804 2.33241 2.34847 2.35536 2.38362 2.44166 2.53851 2.57689 2.61483 2.66044 2.70984 2.72477 2.72785 2.74447 2.75485 2.76346 2.77513 2.80602 2.82571 2.85002 2.85432 2.87215 2.88814 2.90305 2.91003 2.92182 2.96117 2.97426 3.00526 3.02344 3.11737 3.13580 3.14146 3.16566 3.17930 3.19919 3.22165 3.22620 3.24102 3.25399 3.26413 3.27893 3.28519 3.29833 3.30972 3.32139 3.33646 3.35548 3.36986 3.37303 3.38343 3.38826 3.39572 3.40496 3.41735 3.42383 3.43772 3.45365 3.45594 3.46961 3.48817 3.49256 3.50327 3.51273 3.51561 3.52870 3.53895 3.55388 3.56249 3.57017 3.58405 3.59230 3.59752 3.62117 3.63108 3.64016 3.70018 3.71968 3.81690 3.82967 3.83727 3.85712 3.88709 3.93368 3.94566 3.96071 3.98780 4.02128 4.03575 4.04164 4.04846 4.06876 4.10860 4.11770 4.13962 4.15521 4.16031 4.17511 4.18366 4.20377 4.21662 4.22517 4.23616 4.26532 4.29829 4.33218 4.34479 4.36006 4.36915 4.37236 4.38460 4.39089 4.40450 4.41525 4.45386 4.61961 4.63698 4.64382 4.64819 4.65307 4.65920 4.66402 4.67915 4.70021 4.70683 4.72232 4.72808 4.74191 4.74799 4.76814 4.78836 4.79172 4.80523 4.81553 4.83322 4.84582 4.85567 4.88211 4.88610 4.89404 4.89823 4.90283 4.92009 4.93956 4.95675 4.98218 4.98492 5.01996 5.04238 5.04424 5.05717 5.06290 5.08710 5.10642 5.15556 5.16573 5.18792 5.19598 5.19874 5.20604 5.21319 5.22937 5.23404 5.26233 5.27055 5.27422 5.28530 5.28760 5.29910 5.30943 5.31473 5.31821 5.32238 5.33547 5.34675 5.36564 5.37012 5.38070 5.39355 5.40165 5.40252 5.41713 5.41922 5.42606 5.44238 5.45646 5.46032 5.47048 5.47771 5.48822 5.50567 5.50961 5.53427 5.54565 5.56277 5.57540 5.58064 5.59427 5.59827 5.60075 5.60460 5.61432 5.61804 5.62619 5.63611 5.66735 5.68345 5.70931 5.71779 5.73719 5.75302 5.76149 5.76253 5.77419 5.78707 5.80452 5.80775 5.85656 5.88059 5.91196 5.92315 5.94290 5.95552 6.02731 6.06454 6.37158 6.42305 6.44774 6.51626 6.56656 6.57938 6.64085 6.64361 6.64985 6.66442 6.67859 6.71940 6.72627 6.74281 6.76855 6.78882 6.85623 6.91066 6.93072 6.93618 6.94369 6.96100 6.96834 6.97360 7.00070 7.01035 7.02119 7.02888 7.04732 7.05129 7.05863 7.07865 7.09188 7.11183 7.12168 7.12456 7.14746 7.17304 7.17752 7.22611 7.34995 7.36785 7.39497 7.42881 7.46366 7.66037 8.02807 8.04553 14.37207 14.38109 14.38442 14.38816 14.39181 14.39288 14.39660 14.40077 14.40493 14.40856 14.41723 14.41792 14.43506 14.44082 14.44280 14.45025 14.46000 14.46465 14.46570 14.47419 14.47933 14.49002 14.49375 14.49896 14.51705 14.58238 14.62126 14.66860 14.67756 14.67916 14.69082 14.69555 14.70155 14.70458 14.70967 14.80901 14.97638 15.04340 15.04438 15.05733 15.07015 15.08165 15.08613 15.08985 15.09631 16.01172 19.32961 19.34405 19.35943 19.36295 19.37396 19.38367 19.39696 19.40221 19.44446 19.45627 19.50257 19.53153 19.58169 19.60557 19.61376 50.01828 50.03283 50.04497 50.05575 50.06444 50.07494 50.08240 50.12286 50.13831 66.98691 67.06810 67.07500 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.393432 -0.485914 -0.462406 -0.482779 -1.277295 0.758678 0.668299 0.316374 0.328598 0.424777 -0.846817 0.499949 -0.764900 0.463495 0.294110 0.316026 -0.779743 0.445997 -0.808602 0.483514 -0.769052 0.325911 -0.834564 0.414946 0.397256 -0.718618 0.311976 0.385035 -0.795267 0.487867 0.309715 -0.00000 6.5774 4.7215 -2.3785 8.4387 -95.4370 -90.2382 -74.3776 4.1592 13.2233 7.6692 -8.7528 -3.5539 12.3066 4.1592 13.2233 7.6692 103.2306 14.2253 4.6297 -19.2976 43.3440 47.2056 6.2760 13.2665 -55.5659 31.9024 -1824.2674 -1274.2486 -938.6773 86.6188 89.2628 61.7469 -17.0932 120.8230 105.8965 -584.2881 -515.3994 -346.6960 33.5747 45.3435 -3.3395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-056 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF54water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0898543 RMSD=9.396e-09 Dipole=1.1449944,1.1475824,-2.897375 Quadrupole=6.4270264,-5.1776174,-1.2494091,-8.8520639,9.4163905,-1.8392907 PG=C01 [X(B1F3H18O9)] 0 -0.1982466833 -1.6801161428 1.4398252209 0 -1.2736053745 -2.3421898054 0.817869887 0 -0.6652933883 -0.8376203902 2.4668821995 0 0.7109629506 -2.6081623054 1.9525937615 0 0.4401102051 -0.8053476427 0.4126830062 0 1.180058155 -0.1530006238 0.6958721876 0 0.6662007982 -1.195640674 -0.494299923 0 2.758212561 0.8632911325 1.6848682391 0 -1.3834346741 0.8388182121 1.8114783911 0 1.5606068091 1.5489569709 -2.0859223109 0 1.001804366 -1.4487248264 -2.0173071164 0 1.5387645164 -0.6257159463 -2.1594489021 0 0.1472614364 2.6585748192 -1.9511958488 0 -0.6924669415 2.1623239493 -1.8138635879 0 1.5855990688 -2.1993693769 -2.1852641075 0 -0.0378569777 3.320191728 -2.6287698867 0 -1.7032141401 1.6708418223 1.430589308 0 -1.8951150228 1.4586981468 0.4927072429 0 2.2251434227 0.9317198423 0.8826843913 0 1.7059355177 1.7796074566 0.9426987995 0 2.305532713 0.9128591403 -2.0227476879 0 2.5217897842 0.9079032247 -1.0740525906 0 0.6241451914 3.0744585397 0.7930796041 0 -0.2011106256 2.6419574945 1.106753817 0 0.51474027 3.0903756614 -0.1792171446 0 -1.8270557791 -1.4364840202 -1.8863898399 0 -1.8448677534 -1.8148536077 -0.9934535842 0 -0.882599174 -1.476748915 -2.1270148338 0 -2.0978146552 1.2234464617 -1.3039557665 0 -2.0397056368 0.2676602724 -1.5474977347 0 -2.9439702032 1.5342567835 -1.6495370002