Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF5 water EM64L-G16RevC.01 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 92 92 662 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H15FN2O4)] C1[X(C19H15FN2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 339.21270319999974 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6275,-2.6235,1.131;1.6669,.6696,2.0373;1.8211,-1.1373,-2.1262;-3.9391,-1.6665,.6028;-5.5984,.9866,-.9706;1.3605,-.2691,-.0429;-3.3783,.7547,-.5432;3.4858,.4614,.447;3.5297,-.062,-.7792;4.6373,1.0571,1.1653;4.7347,-.1104,-1.6424;5.9352,.6809,.4488;5.8118,.8126,-1.0684;2.103,.3337,.9657;2.179,-.5724,-1.124;.0061,-.627,.0813;-.9962,.2215,-.3679;-2.3291,-.1136,-.1941;-.3413,-1.8184,.6921;-2.6456,-1.3312,.4136;-1.6576,-2.1933,.853;-4.6515,.2907,-.6544;-4.8124,-1.1888,-.404;-3.0951,2.1637,-.7759;-2.5068,2.808,.3921;-2,3.3415,1.341;4.5149,2.144,1.2042;4.6519,.7177,2.2035;5.0964,-1.1415,-1.7015;4.4798,.1787,-2.6645;6.7469,1.3116,.8129;6.1997,-.3492,.7024;6.7694,.5895,-1.54;5.5702,1.8479,-1.3231;-.7039,1.1492,-.8393;-1.9163,-3.1318,1.3261;-5.8275,-1.3846,-.0669;-4.6505,-1.7259,-1.3466;-2.4334,2.2776,-1.6374;-4.0271,2.6577,-1.0423;-1.5516,3.814,2.1869; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890272/Gau-17087.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890272/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=31/1,2,3 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=31/1,2,3 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 flumioxazin CONF5 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 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3339 1.2048 1.2048 1.3496 1.4158 1.2168 1.3899 1.3894 1.4064 1.4059 1.3597 1.4559 1.334 1.4822 1.4823 1.483 1.4845 1.5295 1.0945 1.0923 1.5303 1.0943 1.0924 1.5279 1.0905 1.0933 1.0904 1.0932 1.388 1.3832 1.3854 1.0808 1.3971 1.3781 1.3829 1.0823 1.5091 1.0874 1.0969 1.4579 1.0922 1.088 1.2008 1.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 114.0556 110.156 124.108 125.4801 120.5547 119.4921 119.9514 125.2814 108.5757 126.1407 125.0709 108.5669 126.3614 109.4734 109.2362 110.2445 110.8439 110.948 106.0395 109.5076 109.315 110.2695 110.8518 110.8248 106.018 112.0514 109.4477 109.1695 109.988 109.3314 106.7038 112.1663 109.4195 109.1645 109.9294 109.319 106.6869 124.9586 128.6751 106.3662 125.0689 128.6579 106.273 120.7477 120.0073 119.2177 120.42 118.0746 121.4993 122.509 118.5043 118.9041 118.8665 119.4142 121.7189 119.6461 119.0333 121.307 118.4096 121.0078 120.5752 123.6984 121.385 114.88 112.5264 107.134 110.7814 109.1147 108.7701 108.4162 112.2212 110.1693 108.1808 109.9581 109.9503 106.166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 1 1 1 -1 -1 -2 -2 179.6597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9588 178.8106 180.1903 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 33.0395 -148.2821 -51.4934 -171.4165 70.5111 -177.6796 2.2766 -3.2198 176.7365 177.5702 -2.5788 3.2036 -176.9454 95.5437 -82.5394 -90.8463 91.0706 164.575 -18.7687 -15.9246 160.7317 -178.9541 -1.1354 1.5478 179.3664 -59.1419 63.7369 179.3842 120.3616 -116.7596 -1.1124 -1.3389 178.9634 179.1706 -0.5271 -13.735 107.8066 -136.0512 165.667 -72.7915 43.3508 178.9234 -1.0307 -0.5616 179.4843 -13.504 108.1184 -135.7052 166.1403 -72.2374 43.939 -178.2554 1.9007 2.0517 -177.7921 43.4387 165.7246 -77.8227 -77.1289 45.157 161.6097 165.3335 -72.3806 44.0721 43.2786 165.5475 -78.0389 -77.4144 44.8545 161.2681 165.1471 -72.584 43.8296 -61.0952 176.9263 60.1335 176.9272 54.9487 -61.8441 60.0729 -61.9056 -178.6984 -177.4167 1.6948 0.6814 179.7929 -1.34 178.8731 -179.4524 0.7607 175.2686 -1.3749 -3.812 179.5445 2.5428 -176.1049 179.3219 0.6742 178.7711 -0.2467 -1.4431 179.5391 -177.9422 1.0799 0.7135 179.7357 -146.5771 -27.8072 90.2863 35.5487 154.3186 -87.5879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 688 A 662 A 1056 688 2291.2188018278 41 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=131 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= 662 RedAO= T EigKep= 1.33D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.27D-07 NBFU= 658 Berny optimization. local minimum Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00327 0.00369 0.00543 0.00655 0.00906 0.01033 0.01291 0.01379 0.01445 0.01572 0.01740 0.01997 0.02097 0.02143 0.02220 0.02258 0.02333 0.02354 0.02493 0.02548 0.02683 0.03016 0.03535 0.03807 0.04208 0.04269 0.04296 0.04506 0.04726 0.04923 0.05316 0.05849 0.05901 0.06089 0.07167 0.07515 0.07593 0.07752 0.08150 0.08195 0.08240 0.08848 0.09177 0.09195 0.09199 0.11323 0.11782 0.12210 0.12428 0.15750 0.15963 0.16175 0.16428 0.18626 0.19740 0.20863 0.21268 0.22781 0.23475 0.23615 0.24221 0.24409 0.24658 0.24856 0.24925 0.25017 0.25037 0.25146 0.25187 0.25919 0.26079 0.28425 0.28701 0.28784 0.29998 0.32356 0.32541 0.32923 0.33330 0.34016 0.34115 0.34281 0.34332 0.34440 0.34484 0.34540 0.34546 0.34622 0.34761 0.34806 0.35071 0.35133 0.35542 0.35768 0.36183 0.37447 0.37584 0.39036 0.42065 0.43063 0.43840 0.44138 0.45103 0.46334 0.47270 0.48104 0.48589 0.49194 0.51441 0.54207 0.54831 0.56088 0.93481 0.99387 1.01807 1.03460 -4.05938419e-09 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.55996 2.29592 2.29574 2.58855 2.71218 2.32426 2.65596 2.65827 2.67662 2.68441 2.58119 2.78585 2.53463 2.81533 2.81438 2.81547 2.81397 2.91084 2.07326 2.06754 2.91085 2.07317 2.06754 2.90619 2.06449 2.07077 2.06448 2.07077 2.63598 2.62683 2.63051 2.04173 2.65399 2.61190 2.62196 2.04469 2.86316 2.05357 2.07287 2.76092 2.06400 2.05771 2.27223 2.01567 1.98286 1.91103 2.18673 2.18542 2.10380 2.09799 2.08140 2.18349 1.89719 2.20250 2.18367 1.89730 2.20221 1.91297 1.89956 1.92064 1.93204 1.94307 1.85447 1.91276 1.89986 1.92048 1.93199 1.94316 1.85452 1.95211 1.91192 1.90074 1.92338 1.90346 1.87026 1.95201 1.91204 1.90063 1.92346 1.90343 1.87029 2.17815 2.24518 1.85984 2.17938 2.24446 1.85935 2.10418 2.10388 2.07511 2.10416 2.05765 2.12129 2.13634 2.07128 2.07449 2.07895 2.07500 2.12916 2.09498 2.07093 2.11661 2.06680 2.11178 2.10455 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-0.00001 -0.00005 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00003 -0.00020 -0.00021 -0.00023 -0.00016 -0.00016 -0.00019 2.55999 2.29592 2.29574 2.58854 2.71221 2.32427 2.65599 2.65826 2.67660 2.68441 2.58116 2.78587 2.53464 2.81533 2.81438 2.81546 2.81399 2.91084 2.07326 2.06755 2.91085 2.07317 2.06755 2.90617 2.06449 2.07077 2.06448 2.07077 2.63598 2.62684 2.63052 2.04174 2.65399 2.61189 2.62198 2.04468 2.86315 2.05357 2.07287 2.76091 2.06401 2.05772 2.27222 2.01567 1.98290 1.91103 2.18672 2.18542 2.10380 2.09798 2.08140 2.18348 1.89720 2.20250 2.18367 1.89730 2.20221 1.91297 1.89959 1.92063 1.93205 1.94306 1.85445 1.91276 1.89989 1.92046 1.93200 1.94316 1.85451 1.95211 1.91193 1.90073 1.92339 1.90345 1.87024 1.95202 1.91205 1.90063 1.92347 1.90342 1.87027 2.17815 2.24518 1.85984 2.17938 2.24445 1.85935 2.10419 2.10390 2.07509 2.10418 2.05765 2.12128 2.13633 2.07129 2.07449 2.07893 2.07500 2.12918 2.09500 2.07091 2.11660 2.06679 2.11180 2.10454 2.16017 2.10628 2.01604 1.97295 1.86350 1.91913 1.89848 1.89506 1.91408 1.96666 1.91160 1.86713 1.92974 1.91928 1.86574 3.14400 3.14267 3.13656 3.14332 0.57304 -2.60726 -0.87221 -2.95908 1.24874 3.13010 -0.00513 -0.01735 3.13060 3.13916 -0.00135 0.00342 -3.13709 2.04154 -1.10436 -1.10681 2.03048 2.89141 -0.30062 -0.25367 2.83748 -3.12689 -0.02500 0.01816 3.12005 -1.13466 1.02110 3.03724 2.00349 -2.12393 -0.10780 -0.01179 3.13330 3.12686 -0.01123 -0.24751 1.86775 -2.38988 2.89754 -1.27039 0.75517 -3.12449 0.01041 0.01411 -3.13416 -0.24811 1.86714 -2.39034 2.88937 -1.27856 0.74714 -3.13235 0.00810 0.01280 -3.12994 0.76410 2.90195 -1.34093 -1.33144 0.80640 2.84671 2.89311 -1.25223 0.78808 0.76463 2.90260 -1.34024 -1.33113 0.80684 2.84719 2.89333 -1.25189 0.78846 -1.07082 3.08093 1.03242 3.08107 0.94964 -1.09887 1.03263 -1.09881 3.13587 3.13565 -0.01974 -0.00170 3.12609 -0.00859 -3.13668 3.12877 0.00068 3.08800 -0.00307 -0.03928 -3.13035 0.01797 -3.08387 3.11094 0.00910 -3.12299 0.00771 0.00512 3.13583 -3.11243 0.04000 -0.01005 -3.14081 -2.57615 -0.50952 1.57257 0.60382 2.67045 -1.53065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000844 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.397041e-09 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3547 1.2149 1.2149 1.3698 1.4352 1.2299 1.4055 1.4067 1.4164 1.4205 1.3659 1.4742 1.3413 1.4898 1.4893 1.4899 1.4891 1.5403 1.0971 1.0941 1.5404 1.0971 1.0941 1.5379 1.0925 1.0958 1.0925 1.0958 1.3949 1.3901 1.392 1.0804 1.4044 1.3822 1.3875 1.082 1.5151 1.0867 1.0969 1.461 1.0922 1.0889 1.2024 1.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 1 1 -1 -1 -2 180.1392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0628 179.7115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 32.8383 -149.3822 -49.9852 -169.5548 71.5335 179.3394 -0.2949 -1.0 179.3657 179.8617 -0.0761 0.2008 -179.737 116.9755 -63.2767 -63.4161 116.3317 165.6633 -17.2279 -14.5323 162.5765 -179.1623 -1.4342 1.0315 178.7595 -65.0153 58.4998 174.0172 114.7916 -121.6933 -6.1759 -0.6698 179.5288 179.1586 -0.6428 -14.1849 107.0084 -136.935 166.0164 -72.7902 43.2663 -179.0189 0.5966 0.8072 -179.5774 -14.2204 106.9726 -136.9626 165.5466 -73.2604 42.8044 -179.4715 0.4632 0.7297 -179.3356 43.7813 166.2697 -76.8284 -76.2827 46.2056 163.1075 165.7658 -71.7459 45.1561 43.8121 166.3075 -76.788 -76.2632 46.2322 163.1368 165.7796 -71.7249 45.1796 -61.3545 176.5241 59.1522 176.5327 54.4113 -62.9607 59.1645 -62.9569 179.6711 179.6535 -1.1381 -0.0984 179.11 -0.4845 -179.7114 179.2674 0.0406 176.9267 -0.1769 -2.2524 -179.3561 1.0315 -176.6887 178.2444 0.5242 -178.9351 0.4409 0.2934 179.6694 -178.3291 2.2923 -0.5783 -179.9569 -147.5909 -29.1814 90.115 34.6052 153.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436265725 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 0 0 0 0 0 0 0 0 0 0 339.21270319999974 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5234,-2.9795,-.2948;-1.9441,-.9315,-2.0962;-1.4884,.4209,2.2568;4.0456,-1.7811,-.0856;5.6316,1.3014,.635;-1.3315,-.3561,.0704;3.4084,.8944,.2637;-3.5556,-.0244,-.5042;-3.4189,.3838,.7661;-4.8262,.005,-1.2815;-4.5116,.9477,1.6073;-6.0123,.2299,-.3248;-5.7098,1.3221,.7147;-2.2337,-.5015,-.9974;-2.0034,.1828,1.1826;.0407,-.7052,.0356;1.025,.2702,.1958;2.3735,-.074,.1687;.4289,-2.0264,-.1537;2.7258,-1.4206,-.019;1.7588,-2.4014,-.1869;4.6937,.5133,.5255;4.9043,-.9728,.7325;3.1052,2.3248,.0759;2.6557,2.6321,-1.2799;2.2828,2.8905,-2.3934;-4.7687,.8106,-2.024;-4.9416,-.9247,-1.8467;-4.8041,.2009,2.3558;-4.1453,1.8142,2.1661;-6.9019,.4938,-.9013;-6.2313,-.709,.196;-6.5882,1.5028,1.3387;-5.485,2.2596,.1937;.7055,1.2939,.3271;2.0428,-3.4356,-.33;5.9255,-1.2229,.4578;4.7394,-1.2049,1.7918;2.3581,2.6388,.8082;4.0179,2.8753,.2988;1.954,3.1199,-3.3818; 0.4303120 0.1107838 0.1021387 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 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= 662 RedAO= T EigKep= 1.40D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.63D-07 NBFU= 658 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 -2.20988925e+00 4.53669635e-01 6.88397276e-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 32 33 34 35 36 37 38 39 40 41 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010917105 -0.009954769 0.005106398 -0.006620243 0.005096210 0.016494678 -0.005545291 -0.008621950 -0.015288321 -0.006917036 -0.009267305 0.009831500 -0.015784634 0.010591657 -0.004976217 -0.005587106 -0.000724053 0.000243103 -0.001321417 -0.000245545 -0.000895335 0.001324735 0.002310341 0.004687671 0.001844548 -0.002047078 -0.004751638 0.000106165 0.000914469 0.003298901 -0.000076913 -0.000780088 -0.003228602 0.004595574 0.000621080 0.001858518 0.004247152 0.001275237 -0.002464217 0.008887413 0.000110632 -0.006815195 0.008342508 0.005279813 0.005177656 -0.003837134 0.000505064 -0.000661626 0.002084319 0.003945768 -0.002964688 0.003294404 -0.001720610 0.000438743 -0.008075154 0.004443876 -0.002560858 0.008197122 -0.000591184 -0.002229178 -0.000663166 -0.004495967 0.003712194 0.007321723 -0.008119888 0.002015304 -0.009355947 -0.000023013 -0.005846441 0.001051694 0.008978739 -0.002363323 -0.000264524 0.002036698 -0.000388579 0.001297578 0.001845301 0.003389012 -0.000476504 0.001728690 -0.000264000 -0.000748256 -0.000360257 0.001368728 0.000319385 -0.001848918 0.000326048 -0.001045199 -0.000083089 -0.001311798 0.001373207 0.000876737 0.000572003 -0.000194922 -0.001956334 0.000031844 0.001511934 -0.000214017 -0.000876009 -0.001054521 0.001693874 0.000057954 0.000143368 -0.000161731 0.000470926 -0.000051467 0.000000337 -0.000214034 0.000062217 0.001078799 0.000614992 0.001667003 -0.000219675 -0.000458394 0.000914382 -0.000748330 -0.000887303 -0.001471850 -0.000745428 0.000401555 -0.000412253 -0.000404092 -0.000651970 0.016494678 0.004602474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.65213385855 -1243.65213497770 -0.000001119154 -1243.65213497874 -0.000000001039 -1243.65213498947 -0.000000010728 -1243.65213499007 -0.000000000601 -1243.65213499024 -0.000000000165 -1243.65213499040 -0.000000000162 -1243.65213499030 0.000000000094 -1243.65213499 8 1.238718771842e+03 -7.447289299735e+03 2.693730108681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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) PT117006.700S Thu Mar 9 20:35:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.129939 -0.334686 -0.345379 -0.167753 -0.464087 0.725925 0.325865 0.689802 0.567565 -0.727251 -0.707049 -0.345903 -0.355057 -0.060349 0.065582 -1.063273 -0.155381 -0.192007 0.073648 -0.124039 0.356230 0.288932 -0.275025 -1.220789 1.544967 -0.963667 0.202454 0.193703 0.202949 0.194055 0.165049 0.171028 0.164987 0.171034 0.192942 0.181447 0.217401 0.228276 0.252954 0.244163 0.210677 -0.00000 -24.70861 -19.17761 -19.14213 -19.14168 -19.12226 -14.38629 -14.37933 -10.31329 -10.31276 -10.30346 -10.27931 -10.26181 -10.24446 -10.24351 -10.24135 -10.23965 -10.20569 -10.20487 -10.20307 -10.19600 -10.18842 -10.17773 -10.17772 -10.17677 -10.16567 -10.16545 -1.24719 -1.09992 -1.09529 -1.07789 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2.82460 2.82971 2.84173 2.84525 2.86585 2.87137 2.87375 2.88101 2.88492 2.90160 2.90346 2.91070 2.91439 2.92420 2.92862 2.93878 2.94324 2.95220 2.95785 2.96290 2.97963 2.98919 3.00638 3.02189 3.03346 3.05043 3.06376 3.09364 3.09606 3.10716 3.11372 3.14619 3.16256 3.18422 3.19914 3.20851 3.24761 3.25725 3.27049 3.30773 3.32282 3.32808 3.34397 3.34846 3.35782 3.39648 3.39977 3.41422 3.42587 3.44766 3.46966 3.48853 3.50621 3.53002 3.53427 3.55039 3.56826 3.57782 3.62006 3.67559 3.73354 3.74555 3.77393 3.78327 3.80258 3.82180 3.83380 3.84179 3.86051 3.86450 3.90305 3.90539 3.94466 3.95057 3.96714 3.97588 4.00555 4.03480 4.07518 4.11402 4.14050 4.15270 4.15888 4.16584 4.20043 4.21895 4.23853 4.26919 4.31365 4.48675 4.85570 4.85851 4.89208 4.99466 5.03464 5.06544 5.06822 5.08095 5.08691 5.11097 5.21826 5.25763 5.29246 5.38786 5.74330 5.75169 5.79154 5.80475 6.34995 6.48540 6.76846 23.56002 23.56429 23.67920 23.83057 23.84502 23.85111 23.86037 23.88312 23.91234 23.92076 23.93027 23.93532 23.95204 23.96127 24.02172 24.08622 24.16396 24.20215 25.12952 35.56817 35.59271 49.93617 49.99571 50.00817 50.06389 66.80465 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 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.166784 -0.373389 -0.376634 -0.185002 -0.468291 0.570046 0.340241 0.641459 0.501910 -0.702289 -0.693800 -0.348751 -0.360093 0.001453 0.121248 -0.420154 -0.209738 -0.312468 -0.101059 -0.054192 0.209672 0.282324 -0.269555 -1.203023 1.584284 -1.034920 0.204923 0.196374 0.205160 0.195568 0.166947 0.171933 0.166764 0.171871 0.201116 0.185120 0.219249 0.230986 0.255066 0.245098 0.211332 -0.00000 -2.37384415e+00 7.48817609e-01 5.76701602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0337 1.9033 1.4658 6.4944 -139.8028 -147.1496 -158.4847 -19.5116 1.6501 -8.6265 8.6763 1.3294 -10.0057 -19.5116 1.6501 -8.6265 -356.2880 -13.4795 -19.7322 -1.1697 -77.1971 24.3003 21.5456 15.2909 4.3855 -5.6114 -11266.1470 -2055.3733 -1171.2821 -702.6838 -11.8582 -52.6498 20.6948 -10.1745 -104.3858 -2248.2551 -1984.0032 -485.8797 -67.1880 8.6596 -15.5303 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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) 0 1-A -1243.652135 3.995E-9 6.578E-6 6.2501019,4.7391817,-10.9892835,13.7233317,-4.58686,1.2345548 C01 [X(C19H15F1N2O4)] 2.3818222 0.4755611 -0.7932296 0.000005299 -0.000009442 -0.000008846 0.000000340 -0.000010748 -0.000001122 0.000000653 0.000006507 -0.000001691 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5877,-2.5561,1.5258;1.9597,.0714,2.3453;1.5899,-.499,-2.1849;-3.9817,-1.6115,.7615;-5.5672,.8777,-1.1946;1.3904,-.3066,.1242;-3.3505,.6897,-.65;3.6001,.2621,.5491;3.4884,.1079,-.7786;4.8538,.6264,1.2668;4.5959,.2889,-1.7586;6.0588,.4523,.3232;5.7731,1.0141,-1.0796;2.2705,.0135,1.1722;2.0831,-.2658,-1.0994;.0195,-.6284,.2763;-.966,.1808,-.2892;-2.3131,-.1394,-.1458;-.3661,-1.7589,.9874;-2.6626,-1.2931,.5749;-1.6946,-2.1043,1.1494;-4.628,.2175,-.7533;-4.8268,-1.2242,-.3319;-3.0584,2.074,-1.0642;-2.6393,2.9193,.0514;-2.2914,3.6191,.9652;4.7766,1.6658,1.6094;4.9617,.0144,2.1673;4.908,-.6962,-2.1269;4.2373,.8427,-2.6314;6.9347,.9423,.7547;6.2934,-.6149,.2403;6.6636,.9329,-1.7072;5.5326,2.08,-.996;-.6489,1.0633,-.8259;-1.9764,-2.991,1.7017;-5.8524,-1.3523,.0038;-4.6383,-1.8706,-1.1979;-2.2975,2.0678,-1.8478;-3.9688,2.4713,-1.5102;-1.9848,4.2402,1.7763; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF5 water EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] 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 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5877,-2.5561,1.5258;1.9597,.0714,2.3453;1.5899,-.499,-2.1849;-3.9817,-1.6115,.7615;-5.5672,.8777,-1.1946;1.3904,-.3066,.1242;-3.3505,.6897,-.65;3.6001,.2621,.5491;3.4884,.1079,-.7786;4.8538,.6264,1.2668;4.5959,.2889,-1.7586;6.0588,.4523,.3232;5.7731,1.0141,-1.0796;2.2705,.0135,1.1722;2.0831,-.2658,-1.0995;.0195,-.6284,.2763;-.966,.1808,-.2892;-2.3131,-.1394,-.1458;-.3661,-1.7589,.9874;-2.6626,-1.2931,.5749;-1.6946,-2.1043,1.1494;-4.628,.2175,-.7533;-4.8268,-1.2242,-.3319;-3.0584,2.074,-1.0642;-2.6393,2.9193,.0514;-2.2914,3.6191,.9652;4.7766,1.6658,1.6094;4.9617,.0144,2.1673;4.908,-.6962,-2.1269;4.2373,.8427,-2.6314;6.9347,.9423,.7547;6.2934,-.6149,.2403;6.6636,.9329,-1.7072;5.5326,2.08,-.996;-.6489,1.0633,-.8259;-1.9764,-2.991,1.7017;-5.8524,-1.3523,.0038;-4.6383,-1.8706,-1.1979;-2.2975,2.0678,-1.8478;-3.9688,2.4713,-1.5102;-1.9848,4.2402,1.7763; Optimization flumioxazin CONF5 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 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/water/CONF5/opt-b3lyp-pople.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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3547 1.2149 1.2149 1.3698 1.4352 1.2299 1.4055 1.4067 1.4164 1.4205 1.3659 1.4742 1.3413 1.4898 1.4893 1.4899 1.4891 1.5403 1.0971 1.0941 1.5404 1.0971 1.0941 1.5379 1.0925 1.0958 1.0925 1.0958 1.3949 1.3901 1.392 1.0804 1.4044 1.3822 1.3875 1.082 1.5151 1.0867 1.0969 1.461 1.0922 1.0889 1.2024 1.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.6096 109.4937 125.2902 125.2152 120.5386 120.2059 119.2553 125.1045 108.7011 126.1941 125.1149 108.7074 126.1774 109.6052 108.837 110.0448 110.6975 111.3299 106.2531 109.5928 108.8538 110.0354 110.6948 111.3351 106.2563 111.8474 109.545 108.9041 110.2017 109.06 107.1579 111.8421 109.552 108.898 110.2063 109.0582 107.1597 124.7986 128.6392 106.561 124.8691 128.598 106.5328 120.5608 120.5435 118.8953 120.5597 117.8946 121.5409 122.4034 118.6756 118.8593 119.1153 118.8886 121.9917 120.0335 118.6554 121.2728 118.4189 120.996 120.5821 123.768 120.6843 115.5083 113.0397 106.7711 109.9587 108.7762 108.5778 109.6699 112.6812 109.5274 106.9786 110.5645 109.9661 106.9001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A77 A78 A79 A80 24 25 24 25 25 26 25 26 26 41 26 41 1 1 1 1 -1 -1 -2 -2 180.1392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0628 179.7115 180.0973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 38 32.8383 -149.3822 -49.9852 -169.5548 71.5335 179.3394 -0.2949 -1.0 179.3657 179.8617 -0.0761 0.2008 -179.737 116.9755 -63.2767 -63.4161 116.3317 165.6633 -17.2279 -14.5323 162.5765 -179.1623 -1.4342 1.0315 178.7595 -65.0153 58.4998 174.0172 114.7916 -121.6933 -6.1759 -0.6698 179.5288 179.1586 -0.6428 -14.1849 107.0084 -136.935 166.0164 -72.7902 43.2663 -179.0189 0.5966 0.8072 -179.5774 -14.2204 106.9726 -136.9626 165.5466 -73.2604 42.8044 -179.4715 0.4632 0.7297 -179.3356 43.7813 166.2697 -76.8284 -76.2827 46.2056 163.1075 165.7658 -71.7459 45.1561 43.8121 166.3075 -76.788 -76.2632 46.2322 163.1368 165.7796 -71.7249 45.1796 -61.3545 176.5241 59.1522 176.5327 54.4113 -62.9607 59.1645 -62.9569 179.6711 179.6535 -1.1381 -0.0984 179.11 -0.4845 -179.7114 179.2674 0.0406 176.9267 -0.1769 -2.2524 -179.3561 1.0315 -176.6887 178.2444 0.5242 -178.9351 0.4409 0.2934 179.6694 -178.3291 2.2923 -0.5783 -179.9569 -147.5909 -29.1814 90.115 34.6052 153.0146 -87.6889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00223 0.00288 0.00377 0.00420 0.00490 0.00680 0.00756 0.00802 0.01055 0.01266 0.01357 0.01512 0.01688 0.01732 0.01893 0.02150 0.02312 0.02354 0.02478 0.02522 0.02866 0.03263 0.03414 0.03809 0.03855 0.03973 0.04017 0.04224 0.04327 0.04495 0.04688 0.04704 0.05467 0.05509 0.05998 0.06425 0.06506 0.06932 0.06942 0.07129 0.07534 0.07922 0.08351 0.08409 0.09776 0.09834 0.10145 0.10253 0.10376 0.11043 0.12489 0.13320 0.13406 0.15670 0.16920 0.17006 0.17493 0.17690 0.18137 0.18642 0.19002 0.20410 0.20553 0.20981 0.21092 0.21345 0.21552 0.21849 0.22011 0.22740 0.22919 0.24039 0.24613 0.25133 0.25310 0.25948 0.26280 0.29529 0.30032 0.30131 0.30801 0.30986 0.31228 0.31560 0.32358 0.32376 0.32589 0.32695 0.32834 0.32986 0.33540 0.33593 0.33607 0.33717 0.33985 0.34098 0.34334 0.34821 0.35449 0.36491 0.36835 0.37448 0.39379 0.39615 0.40251 0.42943 0.43950 0.46061 0.47429 0.49850 0.50181 0.52504 0.74404 0.78122 0.81290 1.08592 Angle between quadratic step and forces= 72.93 degrees. 1 2 0.00028507 0.00000005 0.00000003 0.00000000 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.55996 2.29592 2.29574 2.58855 2.71218 2.32426 2.65596 2.65827 2.67662 2.68441 2.58119 2.78585 2.53463 2.81533 2.81438 2.81547 2.81397 2.91084 2.07326 2.06754 2.91085 2.07317 2.06754 2.90619 2.06449 2.07077 2.06448 2.07077 2.63598 2.62683 2.63051 2.04173 2.65399 2.61190 2.62196 2.04469 2.86316 2.05357 2.07287 2.76092 2.06400 2.05771 2.27223 2.01567 1.98286 1.91103 2.18673 2.18542 2.10380 2.09799 2.08140 2.18349 1.89719 2.20250 2.18367 1.89730 2.20221 1.91297 1.89956 1.92064 1.93204 1.94307 1.85447 1.91276 1.89986 1.92048 1.93199 1.94316 1.85452 1.95211 1.91192 1.90074 1.92338 1.90346 1.87026 1.95201 1.91204 1.90063 1.92346 1.90343 1.87029 2.17815 2.24518 1.85984 2.17938 2.24446 1.85935 2.10418 2.10388 2.07511 2.10416 2.05765 2.12129 2.13634 2.07128 2.07449 2.07895 2.07500 2.12916 2.09498 2.07093 2.11661 2.06680 2.11178 2.10455 2.16016 2.10634 2.01600 1.97292 1.86351 1.91914 1.89850 1.89504 1.91410 1.96666 1.91161 1.86713 1.92971 1.91927 1.86576 3.14402 3.14269 3.13656 3.14329 0.57314 -2.60721 -0.87241 -2.95929 1.24850 3.13006 -0.00515 -0.01745 3.13052 3.13918 -0.00133 0.00350 -3.13700 2.04161 -1.10439 -1.10682 2.03037 2.89137 -0.30068 -0.25364 2.83750 -3.12697 -0.02503 0.01800 3.11994 -1.13473 1.02101 3.03717 2.00349 -2.12395 -0.10779 -0.01169 3.13337 3.12691 -0.01122 -0.24757 1.86765 -2.38997 2.89753 -1.27043 0.75514 -3.12447 0.01041 0.01409 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-0.00002 -0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00008 -0.00006 -0.00008 -0.00006 -0.00004 -0.00006 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00012 0.00013 0.00003 0.00005 -0.00012 -0.00012 -0.00004 -0.00004 0.00010 0.00001 0.00008 -0.00001 -0.00009 -0.00013 -0.00001 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00005 -0.00054 -0.00054 -0.00062 -0.00047 -0.00047 -0.00055 2.55998 2.29591 2.29574 2.58850 2.71219 2.32428 2.65600 2.65825 2.67660 2.68442 2.58114 2.78587 2.53464 2.81533 2.81438 2.81547 2.81399 2.91084 2.07326 2.06755 2.91085 2.07317 2.06755 2.90617 2.06449 2.07077 2.06448 2.07078 2.63598 2.62685 2.63052 2.04174 2.65399 2.61188 2.62200 2.04468 2.86315 2.05358 2.07287 2.76090 2.06401 2.05772 2.27222 2.01567 1.98296 1.91103 2.18669 2.18545 2.10380 2.09798 2.08140 2.18348 1.89720 2.20250 2.18367 1.89730 2.20221 1.91298 1.89958 1.92064 1.93204 1.94308 1.85445 1.91276 1.89988 1.92046 1.93200 1.94316 1.85450 1.95211 1.91193 1.90074 1.92339 1.90346 1.87024 1.95203 1.91205 1.90062 1.92347 1.90342 1.87027 2.17814 2.24519 1.85983 2.17938 2.24445 1.85935 2.10419 2.10389 2.07509 2.10417 2.05765 2.12128 2.13633 2.07128 2.07450 2.07894 2.07500 2.12917 2.09503 2.07091 2.11658 2.06681 2.11179 2.10453 2.16018 2.10623 2.01609 1.97301 1.86349 1.91915 1.89844 1.89505 1.91406 1.96666 1.91160 1.86713 1.92974 1.91927 1.86575 3.14402 3.14268 3.13657 3.14330 0.57297 -2.60733 -0.87196 -2.95882 1.24903 3.13008 -0.00517 -0.01728 3.13066 3.13918 -0.00131 0.00335 -3.13714 2.04149 -1.10442 -1.10676 2.03052 2.89134 -0.30063 -0.25361 2.83761 -3.12668 -0.02481 0.01823 3.12010 -1.13469 1.02107 3.03721 2.00359 -2.12383 -0.10769 -0.01176 3.13332 3.12688 -0.01122 -0.24753 1.86770 -2.38993 2.89752 -1.27043 0.75512 -3.12449 0.01043 0.01411 -3.13416 -0.24813 1.86713 -2.39036 2.88937 -1.27856 0.74713 -3.13236 0.00807 0.01277 -3.12998 0.76411 2.90195 -1.34093 -1.33142 0.80642 2.84673 2.89314 -1.25221 0.78810 0.76463 2.90260 -1.34024 -1.33112 0.80685 2.84719 2.89334 -1.25187 0.78847 -1.07082 3.08093 1.03242 3.08108 0.94964 -1.09887 1.03264 -1.09880 3.13588 3.13566 -0.01973 -0.00169 3.12611 -0.00858 -3.13668 3.12877 0.00067 3.08805 -0.00308 -0.03923 -3.13036 0.01791 -3.08393 3.11095 0.00910 -3.12300 0.00769 0.00512 3.13582 -3.11243 0.04001 -0.01005 -3.14080 -2.57648 -0.50985 1.57219 0.60350 2.67014 -1.53101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001574 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.054014e-09 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 19 20 21 22 23 23 24 24 24 25 26 19 14 15 20 23 22 14 15 16 18 22 24 9 10 14 11 15 12 27 28 13 29 30 13 31 32 33 34 17 19 18 35 20 21 21 36 23 37 38 25 39 40 26 41 1.3547 1.2149 1.2149 1.3698 1.4352 1.2299 1.4055 1.4067 1.4164 1.4205 1.3659 1.4742 1.3413 1.4898 1.4893 1.4899 1.4891 1.5403 1.0971 1.0941 1.5404 1.0971 1.0941 1.5379 1.0925 1.0958 1.0925 1.0958 1.3949 1.3901 1.392 1.0804 1.4044 1.3822 1.3875 1.082 1.5151 1.0867 1.0969 1.461 1.0922 1.0889 1.2024 1.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 20 14 14 15 18 18 22 9 9 10 8 8 11 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 2 2 6 3 3 6 6 6 17 16 16 18 7 7 17 1 1 16 4 4 18 19 19 20 5 5 7 4 4 4 22 22 37 7 7 7 25 25 39 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 15 16 16 22 24 24 10 14 14 11 15 15 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 6 8 8 6 9 9 17 19 19 18 35 35 17 20 20 16 21 21 18 21 21 20 36 36 7 23 23 22 37 38 37 38 38 25 39 40 39 40 40 113.6096 109.4937 125.2902 125.2152 120.5386 120.2059 119.2553 125.1045 108.7011 126.1941 125.1149 108.7074 126.1774 109.6052 108.837 110.0448 110.6975 111.3299 106.2531 109.5928 108.8538 110.0354 110.6948 111.3351 106.2563 111.8474 109.545 108.9041 110.2017 109.06 107.1579 111.8421 109.552 108.898 110.2063 109.0582 107.1597 124.7986 128.6392 106.561 124.8691 128.598 106.5328 120.5608 120.5435 118.8953 120.5597 117.8946 121.5409 122.4034 118.6756 118.8593 119.1153 118.8886 121.9917 120.0335 118.6554 121.2728 118.4189 120.996 120.5821 123.768 120.6843 115.5083 113.0397 106.7711 109.9587 108.7762 108.5778 109.6699 112.6812 109.5274 106.9786 110.5645 109.9661 106.9001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A77 A78 A79 24 25 24 25 26 25 26 41 26 1 1 1 -1 -1 -2 180.1392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0628 179.7115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 23 23 20 20 20 15 15 16 16 14 14 16 16 14 14 15 15 22 22 24 24 18 18 24 24 18 18 18 22 22 22 10 10 14 14 9 9 9 14 14 14 9 9 10 10 8 8 8 15 15 15 8 8 11 11 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 19 19 6 6 17 17 16 16 35 35 7 7 17 17 1 1 16 16 4 4 18 18 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 20 20 23 23 23 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 24 24 24 24 24 24 9 9 9 9 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 18 21 22 37 38 2 8 2 8 3 9 3 9 17 19 17 19 17 20 17 20 5 23 5 23 25 39 40 25 39 40 11 15 11 15 12 27 28 12 27 28 2 6 2 6 13 29 30 13 29 30 3 6 3 6 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 18 35 18 35 1 21 1 21 7 20 7 20 4 21 4 21 20 36 20 36 19 36 19 36 4 37 38 4 37 32.8383 -149.3822 -49.9852 -169.5548 71.5335 179.3394 -0.2949 -1.0 179.3657 179.8617 -0.0761 0.2008 -179.737 116.9755 -63.2767 -63.4161 116.3317 165.6633 -17.2279 -14.5323 162.5765 -179.1623 -1.4342 1.0315 178.7595 -65.0153 58.4998 174.0172 114.7916 -121.6933 -6.1759 -0.6698 179.5288 179.1586 -0.6428 -14.1849 107.0084 -136.935 166.0164 -72.7902 43.2663 -179.0189 0.5966 0.8072 -179.5774 -14.2204 106.9726 -136.9626 165.5466 -73.2604 42.8044 -179.4715 0.4632 0.7297 -179.3356 43.7813 166.2697 -76.8284 -76.2827 46.2056 163.1075 165.7658 -71.7459 45.1561 43.8121 166.3075 -76.788 -76.2632 46.2322 163.1368 165.7796 -71.7249 45.1796 -61.3545 176.5241 59.1522 176.5327 54.4113 -62.9607 59.1645 -62.9569 179.6711 179.6535 -1.1381 -0.0984 179.11 -0.4845 -179.7114 179.2674 0.0406 176.9267 -0.1769 -2.2524 -179.3561 1.0315 -176.6887 178.2444 0.5242 -178.9351 0.4409 0.2934 179.6694 -178.3291 2.2923 -0.5783 -179.9569 -147.5909 -29.1814 90.115 34.6052 153.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2271.2144042498 41 41 41 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=131 Grimme-D3 -0.0434386789 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.075343 0.000000 4.359432 4.580951 0.000000 4.728207 6.375019 6.400102 0.000000 7.554763 8.356800 7.355276 3.540647 0.000000 2.769263 2.323890 2.325651 5.564943 7.179886 0.000000 5.547809 6.127985 5.308072 2.772414 2.290425 4.905905 0.000000 4.239167 2.440040 3.477777 7.812756 9.351970 2.320914 7.066172 0.000000 4.562977 3.478102 2.439340 7.818600 9.097797 2.321275 6.864745 1.341267 0.000000 5.328644 3.137980 4.881987 9.128475 10.710704 3.764422 8.425412 1.489809 2.513320 0.000000 5.911561 4.882532 3.136700 9.139911 10.195799 3.764929 8.033322 2.513505 1.489884 3.055052 0.000000 6.358339 4.586536 5.212147 10.259727 11.732373 4.733801 9.462392 2.476329 2.817691 1.540349 2.549604 0.000000 6.813364 5.211570 4.583725 10.268350 11.341714 4.732969 9.139391 2.817770 2.476205 2.549679 1.540354 1.537888 0.000000 3.091824 1.214949 3.463550 6.472939 8.232766 1.405473 5.947491 1.489304 2.301735 2.656697 3.751433 3.906977 4.282529 0.000000 3.791217 3.463449 1.214854 6.485068 7.735918 1.406693 5.535213 2.301644 1.489088 3.751224 2.656374 4.283141 3.905682 2.296443 0.000000 2.366408 2.921481 2.922409 4.148641 5.970193 1.416407 3.735221 3.699772 3.699786 5.091766 5.091778 6.135394 6.135168 2.506335 2.506568 0.000000 3.632978 3.938587 3.253937 3.662077 4.740982 2.441538 2.464722 4.643106 4.481766 6.040641 5.753733 7.056613 6.836226 3.555062 3.186364 1.394902 0.000000 4.129004 4.950400 4.418151 2.403028 3.567111 3.717056 1.420528 5.967353 5.841084 7.344737 7.107628 8.405782 8.221189 4.771705 4.500189 2.420312 1.392008 0.000000 1.354673 3.256291 3.934007 3.625641 6.226094 2.437132 4.193201 4.472958 4.632576 5.745855 6.029555 6.827094 7.046376 3.182311 3.547239 1.390057 2.398310 2.774399 0.000000 3.614360 5.134370 5.131260 1.369804 4.034897 4.195577 2.430013 6.452918 6.452033 7.788355 7.786724 8.897804 8.900571 5.137979 5.136149 2.779242 2.407758 1.404433 2.379245 0.000000 2.356822 4.417894 4.947897 2.371557 5.420691 3.714815 3.712965 5.830418 5.956002 7.095868 7.331703 8.205647 8.393949 4.495240 4.765310 2.424539 2.796779 2.433239 1.382157 1.387482 0.000000 6.331697 7.281520 6.420626 2.461210 1.229944 6.104576 1.365907 8.330632 8.117144 9.703181 9.278784 10.743389 10.436613 7.165053 6.737370 4.834718 3.691469 2.419796 5.009959 2.812266 4.197123 0.000000 5.877236 7.409662 6.718089 1.435225 2.389621 6.301095 2.437977 8.602199 8.433041 9.984696 9.649463 11.033358 10.859379 7.359735 7.018146 4.920492 4.108731 2.744148 4.682334 2.347550 3.574872 1.515121 0.000000 6.437358 6.388763 5.429769 4.215311 2.782599 5.183748 1.474208 7.086644 6.841554 8.374417 7.890271 9.363581 8.894802 6.135449 5.648945 4.309657 2.926253 2.509653 5.113554 3.765733 4.921204 2.450942 3.813395 0.000000 6.524398 5.875725 5.879794 4.778543 3.780666 5.162448 2.443133 6.799921 6.792774 7.929785 7.908452 9.045283 8.699267 5.814324 5.811263 4.439172 3.227331 3.082408 5.284828 4.244894 5.228295 3.449937 4.701150 1.461013 0.000000 6.836400 5.706398 6.476594 5.500657 4.786544 5.447421 3.508815 6.793561 6.983942 7.752493 8.120618 8.953585 8.717973 5.818425 6.204162 4.884259 3.892585 3.919317 5.712265 4.941623 5.757372 4.470287 5.618555 2.663417 1.202414 0.000000 5.947925 3.319415 5.407232 9.389729 10.746081 4.190741 8.491554 2.116293 3.128734 1.097122 3.643035 2.184244 2.940774 3.033444 4.280610 5.447071 6.227926 7.523449 6.209884 8.072554 7.503407 9.804375 10.214981 8.288600 7.680798 7.361197 0.000000 5.113794 3.007851 5.529406 9.198080 11.086331 4.126921 8.802592 2.129309 3.295093 1.094096 3.952407 2.189915 3.492799 2.869318 4.363071 5.330557 6.418711 7.635199 5.737820 7.897792 7.059137 10.026648 10.178190 8.888544 8.407852 8.188239 1.752894 0.000000 5.955271 5.411310 3.324459 9.391844 10.633729 4.194312 8.503141 3.128858 2.116537 3.642716 1.097075 2.940463 2.184180 4.283021 3.036559 5.447696 6.216871 7.508519 6.216405 8.060295 7.503990 9.677595 9.912916 8.500927 8.647467 8.945070 4.422242 4.352883 0.000000 6.492568 5.527249 3.001455 9.224299 9.909361 4.125432 7.843721 3.295245 2.129257 3.952562 1.094097 3.492813 2.189986 4.361630 2.866417 5.330059 5.744442 7.074641 6.407469 7.902552 7.626705 9.083614 9.576954 7.563022 7.667995 7.954161 4.353458 4.923216 1.752894 0.000000 7.288124 5.295170 6.267803 11.211103 12.653126 5.718033 10.383676 3.409436 3.863161 2.166134 3.494743 1.092479 2.172322 4.774062 5.332431 7.107449 8.005617 9.354203 7.787923 9.855754 9.159755 11.683072 12.008596 10.220056 9.801269 9.608879 2.431319 2.597840 3.885323 4.330256 0.000000 6.162443 4.866567 5.293238 10.336498 12.040022 4.914063 9.772363 2.849313 3.070645 2.160367 2.773799 1.095804 2.160216 4.177035 4.432100 6.274077 7.322061 8.628242 6.798256 8.987854 8.176359 10.998059 11.151591 9.817726 9.608367 9.599586 3.062172 2.425426 2.744009 3.820825 1.760860 0.000000 7.716248 6.268282 5.293488 11.220075 12.241679 5.718072 10.072615 3.863352 3.409490 3.494824 2.166225 2.172376 1.092475 5.332501 4.773544 7.107460 7.796567 9.174288 7.995159 9.855925 9.340381 11.354333 11.771690 9.809765 9.673812 9.723664 3.885557 4.330252 2.431517 2.597875 2.476763 2.514981 0.000000 7.232166 5.288149 4.859031 10.355594 11.166577 4.910041 8.997890 3.070256 2.848724 2.773772 2.160294 2.160195 1.095806 4.428670 4.172831 6.272887 6.807244 8.197768 7.312027 9.000352 8.622247 10.332762 10.893869 8.591264 8.281463 8.211655 2.744276 3.820803 3.062107 2.425544 2.514916 3.060951 1.760877 0.000000 4.489873 4.224343 3.049507 4.558720 4.935670 2.633983 2.732964 4.537180 4.246379 5.903322 5.383043 6.832711 6.427128 3.690123 3.050391 2.126802 1.080439 2.162987 3.366368 3.401393 3.876672 4.068655 4.788692 2.623749 2.859460 3.526792 5.977385 6.444991 5.972163 5.213780 7.747438 7.221383 7.366509 6.266869 0.000000 2.606689 5.028488 5.833832 2.609259 6.020729 4.585843 4.578866 6.558099 6.754181 7.741197 8.119523 8.849863 9.155913 5.229090 5.634959 3.405438 3.878772 3.414373 2.149740 2.150216 1.082001 4.832428 3.921985 5.871572 6.172129 6.658460 8.203491 7.575424 8.204768 8.490200 9.786454 8.727635 10.082962 9.453984 4.958634 0.000000 6.726112 8.278804 7.804173 2.034913 2.547527 7.318884 3.294934 9.604838 9.486519 10.960484 10.722222 12.051290 11.913204 8.319342 8.085140 5.922575 5.129612 3.744358 5.588568 3.241091 4.377833 2.129890 1.086703 4.548256 5.345319 6.190238 11.165202 11.112774 10.988852 10.656656 13.012971 12.170469 12.837373 11.933079 5.796518 4.537807 0.000000 5.932966 7.736934 6.453332 2.082753 2.900964 6.367086 2.917822 8.687462 8.374580 10.119770 9.499934 11.051561 10.804283 7.543140 6.911057 5.040981 4.303475 3.083966 4.800003 2.716615 3.772301 2.134898 1.096915 4.251350 5.338510 6.350058 10.441624 10.345962 9.662997 9.391165 12.068926 11.097225 11.655530 10.913111 4.966034 4.092564 1.785110 0.000000 6.409781 6.300091 4.670503 4.814802 3.540423 4.809049 2.107762 6.617137 6.201636 7.932104 7.119754 8.783477 8.175191 5.848638 5.019470 4.141202 2.786179 2.787283 5.139249 4.159108 5.172318 3.170626 4.419578 1.092224 2.109163 3.212344 7.883880 8.545927 7.722435 6.694666 9.657727 9.239060 9.033717 7.876304 2.184314 6.188163 5.269016 4.627389 0.000000 7.433282 7.468069 6.338517 4.672278 2.279112 6.253751 2.072800 8.149198 7.856877 9.431510 8.841874 10.391824 9.859657 7.222529 6.654780 5.357828 3.969165 3.379228 6.091966 4.497182 5.760365 2.467207 3.972575 1.088896 2.099219 3.202909 9.320011 9.965684 9.445134 8.440979 11.240702 10.858285 10.744911 9.523396 3.670546 6.642510 4.523240 4.404268 1.752178 0.000000 7.271147 5.767269 7.136486 6.265718 5.741678 5.898716 4.512001 6.965775 7.318399 7.751452 8.450663 9.008809 8.874007 6.028013 6.717267 5.474499 4.667232 4.794063 6.263490 5.702630 6.381980 5.437594 6.510096 3.730062 2.269060 1.066647 7.236817 8.140288 9.333456 8.347809 9.564343 9.719066 9.892805 8.298439 4.318458 7.231578 7.026783 7.295794 4.236857 4.226895 0.000000 C19H15FN2O4 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 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5234,-2.9795,-.2948;-1.9441,-.9315,-2.0962;-1.4884,.4209,2.2568;4.0456,-1.7811,-.0856;5.6316,1.3014,.635;-1.3315,-.3561,.0704;3.4084,.8944,.2637;-3.5556,-.0244,-.5042;-3.4189,.3838,.7661;-4.8262,.005,-1.2815;-4.5116,.9477,1.6073;-6.0123,.2299,-.3248;-5.7098,1.3221,.7147;-2.2337,-.5015,-.9974;-2.0034,.1828,1.1826;.0407,-.7052,.0356;1.025,.2702,.1958;2.3735,-.074,.1687;.4289,-2.0264,-.1537;2.7258,-1.4206,-.019;1.7588,-2.4014,-.1869;4.6937,.5133,.5255;4.9043,-.9728,.7325;3.1052,2.3248,.0759;2.6557,2.6321,-1.2799;2.2828,2.8905,-2.3934;-4.7687,.8106,-2.024;-4.9416,-.9247,-1.8467;-4.8041,.2009,2.3558;-4.1453,1.8142,2.1661;-6.9019,.4938,-.9013;-6.2313,-.709,.196;-6.5882,1.5028,1.3387;-5.485,2.2596,.1937;.7055,1.2939,.3271;2.0428,-3.4356,-.33;5.9255,-1.2229,.4578;4.7394,-1.2049,1.7918;2.3581,2.6388,.8082;4.0179,2.8753,.2988;1.954,3.1199,-3.3818; 0.4303120 0.1107838 0.1021387 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= 662 RedAO= T EigKep= 1.40D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.63D-07 NBFU= 658 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65213499049 -1243.65213499 1 1.238718773642e+03 -7.447289297099e+03 2.693730104245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12730 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.21D-14 1.00D-09 XBig12= 2.92D+02 6.69D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.21D-14 1.00D-09 XBig12= 6.48D+01 1.36D+00. 123 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 1.02D+00 8.56D-02. 123 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 4.11D-03 5.51D-03. 123 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 1.32D-05 2.94D-04. 117 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 2.76D-08 1.41D-05. 56 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 4.34D-11 4.73D-07. 3 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 5.73D-14 2.04D-08. 1 vectors produced by pass 8 Test12= 5.21D-14 1.00D-09 XBig12= 8.01D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 792 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 352.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.966 -0.246 309.487 30.462 27.196 331.733 408.490 5.464 328.139 33.813 35.214 370.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48330.400S Thu Mar 9 22:15:53 2023 -24.70861 -19.17761 -19.14213 -19.14168 -19.12226 -14.38629 -14.37933 -10.31329 -10.31276 -10.30346 -10.27931 -10.26181 -10.24446 -10.24351 -10.24135 -10.23965 -10.20569 -10.20487 -10.20307 -10.19600 -10.18842 -10.17773 -10.17772 -10.17677 -10.16567 -10.16545 -1.24719 -1.09992 -1.09529 -1.07789 -1.06821 -0.98608 -0.97959 -0.89178 -0.86139 -0.80555 -0.80354 -0.77878 -0.76743 -0.76182 -0.74455 -0.71095 -0.67774 -0.66988 -0.65900 -0.64431 -0.61348 -0.60608 -0.58695 -0.57024 -0.55724 -0.55119 -0.53894 -0.53078 -0.51866 -0.51457 -0.49889 -0.49088 -0.49049 -0.48756 -0.47717 -0.47313 -0.47073 -0.46129 -0.45570 -0.45226 -0.44401 -0.43800 -0.43537 -0.42639 -0.42257 -0.41786 -0.41500 -0.40537 -0.40450 -0.39611 -0.38578 -0.37018 -0.35097 -0.33808 -0.33638 -0.33027 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2.08066 2.09254 2.10586 2.10750 2.12085 2.13453 2.14206 2.15917 2.17509 2.17629 2.17832 2.20280 2.21887 2.22175 2.22999 2.24889 2.25210 2.26375 2.27588 2.29511 2.31691 2.33181 2.34309 2.34641 2.36920 2.39129 2.39330 2.41187 2.44082 2.45870 2.46174 2.50001 2.50948 2.51074 2.51217 2.54799 2.55240 2.55684 2.56026 2.57987 2.58944 2.60041 2.61602 2.63244 2.64599 2.66091 2.66142 2.68243 2.68799 2.69191 2.69596 2.70779 2.71045 2.72166 2.72496 2.73456 2.74272 2.74793 2.76176 2.77155 2.77210 2.78098 2.78751 2.79871 2.80835 2.81545 2.82460 2.82971 2.84173 2.84525 2.86585 2.87137 2.87375 2.88101 2.88492 2.90160 2.90346 2.91070 2.91439 2.92420 2.92862 2.93878 2.94324 2.95220 2.95785 2.96290 2.97963 2.98919 3.00638 3.02189 3.03346 3.05043 3.06376 3.09364 3.09606 3.10716 3.11372 3.14619 3.16256 3.18422 3.19914 3.20851 3.24761 3.25725 3.27049 3.30773 3.32282 3.32808 3.34397 3.34846 3.35782 3.39648 3.39977 3.41422 3.42587 3.44766 3.46966 3.48853 3.50621 3.53002 3.53427 3.55039 3.56826 3.57782 3.62006 3.67559 3.73354 3.74555 3.77393 3.78327 3.80258 3.82180 3.83380 3.84179 3.86051 3.86450 3.90305 3.90539 3.94466 3.95057 3.96714 3.97588 4.00555 4.03480 4.07518 4.11402 4.14050 4.15270 4.15888 4.16584 4.20043 4.21895 4.23853 4.26919 4.31365 4.48675 4.85570 4.85851 4.89208 4.99466 5.03464 5.06544 5.06822 5.08095 5.08691 5.11097 5.21826 5.25763 5.29246 5.38786 5.74330 5.75169 5.79154 5.80475 6.34995 6.48540 6.76846 23.56002 23.56429 23.67920 23.83057 23.84502 23.85111 23.86037 23.88312 23.91234 23.92076 23.93027 23.93532 23.95204 23.96127 24.02172 24.08622 24.16396 24.20215 25.12952 35.56817 35.59271 49.93617 49.99571 50.00817 50.06389 66.80465 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 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.166784 -0.373389 -0.376634 -0.185002 -0.468291 0.570046 0.340241 0.641459 0.501910 -0.702289 -0.693800 -0.348751 -0.360093 0.001454 0.121248 -0.420154 -0.209738 -0.312468 -0.101059 -0.054192 0.209672 0.282325 -0.269555 -1.203023 1.584284 -1.034920 0.204923 0.196374 0.205160 0.195568 0.166947 0.171933 0.166764 0.171871 0.201116 0.185120 0.219249 0.230986 0.255066 0.245098 0.211332 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 F O O O O N N C C C C C C C C C C C C C C C C C C C -0.166784 -0.373389 -0.376634 -0.185002 -0.468291 0.570046 0.340241 0.641459 0.501910 -0.300993 -0.293072 -0.009872 -0.021458 0.001454 0.121248 -0.420154 -0.008622 -0.312468 -0.101059 -0.054192 0.394792 0.282325 0.180680 -0.702859 1.584284 -0.823588 -0.00000 -2.37384559e+00 7.48817446e-01 5.76700276e-01 4.16966440e+02 -2.45721815e-01 3.09486726e+02 3.04623879e+01 2.71958434e+01 3.31733472e+02 -3.3348 0.0004 0.0004 0.0008 1.7367 4.5829 18.8217 24.1317 35.0140 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6959 24.0332 34.9764 49.7860 61.9428 74.7484 92.1628 114.0271 117.5141 126.4211 154.8542 186.8892 206.3832 234.3742 241.4166 255.2439 269.7085 289.6753 305.0971 320.0779 332.0647 341.2673 370.6918 386.6782 401.0969 439.9457 444.4831 462.9584 476.3347 501.0968 512.0989 541.5753 553.4293 592.6293 598.0877 642.3946 659.0466 679.1751 687.4570 691.6692 715.1241 725.9070 731.1193 743.1717 767.6447 769.6825 779.1017 812.1293 839.0492 863.0852 865.9917 879.7689 905.8785 911.3121 913.2653 949.8137 958.9090 992.7206 1016.5890 1043.6336 1056.5659 1076.0789 1088.7275 1090.8254 1097.8347 1112.5461 1147.7687 1154.3553 1188.8084 1222.1477 1229.1867 1244.8695 1251.2131 1262.0968 1287.7395 1288.5898 1295.2547 1322.1611 1332.7350 1359.2981 1361.3489 1377.3790 1383.2379 1390.6948 1406.0477 1409.1922 1415.8684 1445.5124 1448.3542 1461.6667 1470.8017 1476.1583 1476.5989 1482.2212 1541.3930 1636.8670 1644.2996 1671.0688 1681.2578 1707.6891 1780.1442 2214.9283 3016.5557 3017.4824 3022.2589 3028.3478 3029.8841 3063.2515 3064.5845 3074.5530 3079.8821 3080.6952 3130.8889 3163.7619 3216.6301 3229.3544 3439.4167 5.7275 5.9495 6.5924 4.9555 6.2555 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=31/1,2,3 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 flumioxazin CONF5 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 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2271.2144042498 41 41 41 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=131 Grimme-D3 -0.0434386789 PCM SMD-Coulomb. 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0.4303120 0.1107838 0.1021387 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= 662 RedAO= T EigKep= 1.40D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.63D-07 NBFU= 658 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65213499038 -1243.65213499 1 1.238718770215e+03 -7.447289296705e+03 2.693730107279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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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2.39129 2.39330 2.41187 2.44082 2.45870 2.46174 2.50001 2.50948 2.51074 2.51217 2.54799 2.55240 2.55684 2.56026 2.57987 2.58944 2.60041 2.61602 2.63244 2.64599 2.66091 2.66142 2.68243 2.68799 2.69191 2.69596 2.70779 2.71045 2.72166 2.72496 2.73456 2.74272 2.74793 2.76176 2.77155 2.77210 2.78098 2.78751 2.79871 2.80835 2.81545 2.82460 2.82971 2.84173 2.84525 2.86585 2.87137 2.87375 2.88101 2.88492 2.90160 2.90346 2.91070 2.91439 2.92420 2.92862 2.93878 2.94324 2.95220 2.95785 2.96290 2.97963 2.98919 3.00638 3.02189 3.03346 3.05043 3.06376 3.09364 3.09606 3.10716 3.11372 3.14619 3.16256 3.18422 3.19914 3.20851 3.24761 3.25725 3.27049 3.30773 3.32282 3.32808 3.34397 3.34846 3.35782 3.39648 3.39977 3.41422 3.42587 3.44766 3.46966 3.48853 3.50621 3.53002 3.53427 3.55039 3.56826 3.57782 3.62006 3.67559 3.73354 3.74555 3.77393 3.78327 3.80258 3.82180 3.83380 3.84179 3.86051 3.86450 3.90305 3.90539 3.94466 3.95057 3.96714 3.97588 4.00555 4.03480 4.07518 4.11402 4.14050 4.15270 4.15888 4.16584 4.20043 4.21895 4.23853 4.26919 4.31365 4.48675 4.85570 4.85851 4.89208 4.99466 5.03464 5.06544 5.06822 5.08095 5.08691 5.11097 5.21826 5.25763 5.29246 5.38786 5.74330 5.75169 5.79154 5.80475 6.34995 6.48540 6.76846 23.56002 23.56429 23.67920 23.83057 23.84502 23.85111 23.86037 23.88312 23.91234 23.92076 23.93027 23.93532 23.95204 23.96127 24.02172 24.08622 24.16396 24.20215 25.12952 35.56817 35.59271 49.93617 49.99571 50.00817 50.06389 66.80465 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 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.166784 -0.373388 -0.376634 -0.185002 -0.468291 0.570046 0.340241 0.641459 0.501910 -0.702289 -0.693800 -0.348751 -0.360093 0.001453 0.121248 -0.420154 -0.209738 -0.312468 -0.101059 -0.054192 0.209672 0.282324 -0.269555 -1.203023 1.584285 -1.034921 0.204923 0.196374 0.205160 0.195568 0.166947 0.171933 0.166764 0.171871 0.201116 0.185120 0.219249 0.230986 0.255066 0.245098 0.211332 -0.00000 -6.0337 1.9033 1.4658 6.4944 -139.8028 -147.1496 -158.4848 -19.5116 1.6501 -8.6265 8.6763 1.3294 -10.0057 -19.5116 1.6501 -8.6265 -356.2880 -13.4795 -19.7321 -1.1697 -77.1971 24.3004 21.5455 15.2908 4.3855 -5.6114 -11266.1470 -2055.3734 -1171.2822 -702.6837 -11.8582 -52.6498 20.6949 -10.1744 -104.3857 -2248.2551 -1984.0032 -485.8799 -67.1879 8.6597 -15.5304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-09T00:00:00.000 0 Wavefunction flumioxazin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.652135 RMSD=6.212e-09 Dipole=2.3818213,0.4755604,-0.7932311 Quadrupole=6.2501088,4.7391713,-10.9892801,13.7233319,-4.5868545,1.2345476 PG=C01 [X(C19H15F1N2O4)] 0 0.5877249136 -2.5560717359 1.5257584013 0 1.9597073963 0.071416182 2.3453366376 0 1.5898583902 -0.4990142674 -2.1848877385 0 -3.981701495 -1.6114765388 0.7615436527 0 -5.5672472776 0.8776580957 -1.1945835997 0 1.3904189682 -0.3066021738 0.1241933636 0 -3.3504603601 0.6896861381 -0.6500026031 0 3.6000932645 0.2621300777 0.549074509 0 3.4883795852 0.1079214564 -0.7786069716 0 4.8537753712 0.6264111217 1.2667876841 0 4.5959020514 0.2889369003 -1.7585978136 0 6.0587572207 0.4522692535 0.3231946208 0 5.7730621089 1.0141409824 -1.0795803112 0 2.2704731056 0.0135111756 1.1722328633 0 2.0831077929 -0.2657801129 -1.0994496282 0 0.0194684005 -0.6284030913 0.2763329661 0 -0.9659891165 0.180790018 -0.289203608 0 -2.3130503742 -0.1394190315 -0.1457566155 0 -0.3661048664 -1.758885754 0.9873893698 0 -2.6625532259 -1.2930994517 0.5748686359 0 -1.6945653826 -2.1043018424 1.1493736105 0 -4.6279852065 0.2174972287 -0.7532927798 0 -4.8267923441 -1.224215048 -0.3319464714 0 -3.0583534021 2.0740301619 -1.0641927528 0 -2.6393389856 2.9193261638 0.0513616429 0 -2.2914396132 3.6190845447 0.9652016036 0 4.7765845714 1.6658089053 1.609381487 0 4.9617404403 0.0144059485 2.1672542255 0 4.907955475 -0.6962308812 -2.126891639 0 4.237329938 0.8427166073 -2.6314111006 0 6.9346649887 0.9422891551 0.7546764675 0 6.2934275875 -0.61489524 0.24026634 0 6.6635698511 0.9328616959 -1.7071870498 0 5.5326373136 2.0799728488 -0.9959791007 0 -0.6488687859 1.0632613367 -0.825884772 0 -1.9763940835 -2.9910171172 1.7016732441 0 -5.852380221 -1.3522701343 0.003754551 0 -4.6383274972 -1.8705571837 -1.197940819 0 -2.2974653162 2.0678227634 -1.8477517059 0 -3.9688094054 2.4713101729 -1.5102113883 0 -1.9847983378 4.2401707254 1.7763486979 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5877,-2.5561,1.5258;1.9597,.0714,2.3453;1.5899,-.499,-2.1849;-3.9817,-1.6115,.7615;-5.5672,.8777,-1.1946;1.3904,-.3066,.1242;-3.3505,.6897,-.65;3.6001,.2621,.5491;3.4884,.1079,-.7786;4.8538,.6264,1.2668;4.5959,.2889,-1.7586;6.0588,.4523,.3232;5.7731,1.0141,-1.0796;2.2705,.0135,1.1722;2.0831,-.2658,-1.0995;.0195,-.6284,.2763;-.966,.1808,-.2892;-2.3131,-.1394,-.1458;-.3661,-1.7589,.9874;-2.6626,-1.2931,.5749;-1.6946,-2.1043,1.1494;-4.628,.2175,-.7533;-4.8268,-1.2242,-.3319;-3.0584,2.074,-1.0642;-2.6393,2.9193,.0514;-2.2914,3.6191,.9652;4.7766,1.6658,1.6094;4.9617,.0144,2.1673;4.908,-.6962,-2.1269;4.2373,.8427,-2.6314;6.9347,.9423,.7547;6.2934,-.6149,.2403;6.6636,.9329,-1.7072;5.5326,2.08,-.996;-.6489,1.0633,-.8259;-1.9764,-2.991,1.7017;-5.8524,-1.3523,.0038;-4.6383,-1.8706,-1.1979;-2.2975,2.0678,-1.8478;-3.9688,2.4713,-1.5102;-1.9848,4.2402,1.7763; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flumioxazin CONF5 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 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 662 A 662 1056 688 92 92 2271.2144042498 41 41 41 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=131 Grimme-D3 -0.0434386789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.075343 0.000000 4.359432 4.580951 0.000000 4.728207 6.375019 6.400102 0.000000 7.554763 8.356800 7.355276 3.540647 0.000000 2.769263 2.323890 2.325651 5.564943 7.179886 0.000000 5.547809 6.127985 5.308072 2.772414 2.290425 4.905905 0.000000 4.239167 2.440040 3.477777 7.812756 9.351970 2.320914 7.066172 0.000000 4.562977 3.478102 2.439340 7.818600 9.097797 2.321275 6.864745 1.341267 0.000000 5.328644 3.137980 4.881987 9.128475 10.710704 3.764422 8.425412 1.489809 2.513320 0.000000 5.911561 4.882532 3.136700 9.139911 10.195799 3.764929 8.033322 2.513505 1.489884 3.055052 0.000000 6.358339 4.586536 5.212147 10.259727 11.732373 4.733801 9.462392 2.476329 2.817691 1.540349 2.549604 0.000000 6.813364 5.211570 4.583725 10.268350 11.341714 4.732969 9.139391 2.817770 2.476205 2.549679 1.540354 1.537888 0.000000 3.091824 1.214949 3.463550 6.472939 8.232766 1.405473 5.947491 1.489304 2.301735 2.656697 3.751433 3.906977 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0.4303120 0.1107838 0.1021387 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= 662 RedAO= T EigKep= 1.40D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.63D-07 NBFU= 658 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= 679 679 679 679 679 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65213499038 -1243.65213499 1 1.238718770215e+03 -7.447289296705e+03 2.693730107279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323661222 LenY= 11323187190 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 2.9905 414.60 0.0000 0.000 92 93 0.69457 -1243.54223737 2 Singlet-A 3.6170 342.78 0.0057 0.000 90 93 0.18668 91 93 0.66787 92 93 0.10893 3 Singlet-A 3.8200 324.56 0.0031 0.000 87 93 -0.17511 88 93 0.58824 89 93 0.15588 90 93 0.29058 4 Singlet-A 4.0699 304.63 0.0207 0.000 87 93 0.10790 88 93 -0.28427 90 93 0.58819 91 93 -0.19322 5 Singlet-A 4.4702 277.35 0.0003 0.000 81 93 0.15404 85 93 0.67505 6 Singlet-A 4.5527 272.33 0.0024 0.000 88 93 -0.13775 89 93 0.68314 90 93 -0.10235 7 Singlet-A 4.5816 270.61 0.1427 0.000 91 94 -0.17959 91 95 -0.15647 92 94 0.55240 92 95 -0.33955 8 Singlet-A 4.7627 260.32 0.0561 0.000 91 94 0.12143 92 94 0.38444 92 95 0.56151 9 Singlet-A 4.7869 259.01 0.0055 0.000 87 93 0.67032 88 93 0.20001 10 Singlet-A 5.0716 244.47 0.0291 0.000 86 93 0.69504 PT18733.900S Thu Mar 9 22:55:50 2023 -24.70861 -19.17761 -19.14213 -19.14168 -19.12226 -14.38629 -14.37933 -10.31329 -10.31276 -10.30346 -10.27931 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2.63244 2.64599 2.66091 2.66142 2.68243 2.68799 2.69191 2.69596 2.70779 2.71045 2.72166 2.72496 2.73456 2.74272 2.74793 2.76176 2.77155 2.77210 2.78098 2.78751 2.79871 2.80835 2.81545 2.82460 2.82971 2.84173 2.84525 2.86585 2.87137 2.87375 2.88101 2.88492 2.90160 2.90346 2.91070 2.91439 2.92420 2.92862 2.93878 2.94324 2.95220 2.95785 2.96290 2.97963 2.98919 3.00638 3.02189 3.03346 3.05043 3.06376 3.09364 3.09606 3.10716 3.11372 3.14619 3.16256 3.18422 3.19914 3.20851 3.24761 3.25725 3.27049 3.30773 3.32282 3.32808 3.34397 3.34846 3.35782 3.39648 3.39977 3.41422 3.42587 3.44766 3.46966 3.48853 3.50621 3.53002 3.53427 3.55039 3.56826 3.57782 3.62006 3.67559 3.73354 3.74555 3.77393 3.78327 3.80258 3.82180 3.83380 3.84179 3.86051 3.86450 3.90305 3.90539 3.94466 3.95057 3.96714 3.97588 4.00555 4.03480 4.07518 4.11402 4.14050 4.15270 4.15888 4.16584 4.20043 4.21895 4.23853 4.26919 4.31365 4.48675 4.85570 4.85851 4.89208 4.99466 5.03464 5.06544 5.06822 5.08095 5.08691 5.11097 5.21826 5.25763 5.29246 5.38786 5.74330 5.75169 5.79154 5.80475 6.34995 6.48540 6.76846 23.56002 23.56429 23.67920 23.83057 23.84502 23.85111 23.86037 23.88312 23.91234 23.92076 23.93027 23.93532 23.95204 23.96127 24.02172 24.08622 24.16396 24.20215 25.12952 35.56817 35.59271 49.93617 49.99571 50.00817 50.06389 66.80465 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 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.166784 -0.373388 -0.376634 -0.185002 -0.468291 0.570046 0.340241 0.641459 0.501910 -0.702289 -0.693800 -0.348751 -0.360093 0.001453 0.121248 -0.420154 -0.209738 -0.312468 -0.101059 -0.054192 0.209672 0.282324 -0.269555 -1.203023 1.584285 -1.034921 0.204923 0.196374 0.205160 0.195568 0.166947 0.171933 0.166764 0.171871 0.201116 0.185120 0.219249 0.230986 0.255066 0.245098 0.211332 0.00000 -6.0337 1.9033 1.4658 6.4944 -139.8028 -147.1496 -158.4848 -19.5116 1.6501 -8.6265 8.6763 1.3294 -10.0057 -19.5116 1.6501 -8.6265 -356.2880 -13.4795 -19.7321 -1.1697 -77.1971 24.3004 21.5455 15.2908 4.3855 -5.6114 -11266.1470 -2055.3734 -1171.2822 -702.6837 -11.8582 -52.6498 20.6949 -10.1744 -104.3857 -2248.2551 -1984.0032 -485.8799 -67.1879 8.6597 -15.5304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-09T00:00:00.000 0 Electronic spectrum flumioxazin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.652135 RMSD=5.804e-09 PG=C01 [X(C19H15F1N2O4)] 0 0.5877249136 -2.5560717359 1.5257584013 0 1.9597073963 0.071416182 2.3453366376 0 1.5898583902 -0.4990142674 -2.1848877385 0 -3.981701495 -1.6114765388 0.7615436527 0 -5.5672472776 0.8776580957 -1.1945835997 0 1.3904189682 -0.3066021738 0.1241933636 0 -3.3504603601 0.6896861381 -0.6500026031 0 3.6000932645 0.2621300777 0.549074509 0 3.4883795852 0.1079214564 -0.7786069716 0 4.8537753712 0.6264111217 1.2667876841 0 4.5959020514 0.2889369003 -1.7585978136 0 6.0587572207 0.4522692535 0.3231946208 0 5.7730621089 1.0141409824 -1.0795803112 0 2.2704731056 0.0135111756 1.1722328633 0 2.0831077929 -0.2657801129 -1.0994496282 0 0.0194684005 -0.6284030913 0.2763329661 0 -0.9659891165 0.180790018 -0.289203608 0 -2.3130503742 -0.1394190315 -0.1457566155 0 -0.3661048664 -1.758885754 0.9873893698 0 -2.6625532259 -1.2930994517 0.5748686359 0 -1.6945653826 -2.1043018424 1.1493736105 0 -4.6279852065 0.2174972287 -0.7532927798 0 -4.8267923441 -1.224215048 -0.3319464714 0 -3.0583534021 2.0740301619 -1.0641927528 0 -2.6393389856 2.9193261638 0.0513616429 0 -2.2914396132 3.6190845447 0.9652016036 0 4.7765845714 1.6658089053 1.609381487 0 4.9617404403 0.0144059485 2.1672542255 0 4.907955475 -0.6962308812 -2.126891639 0 4.237329938 0.8427166073 -2.6314111006 0 6.9346649887 0.9422891551 0.7546764675 0 6.2934275875 -0.61489524 0.24026634 0 6.6635698511 0.9328616959 -1.7071870498 0 5.5326373136 2.0799728488 -0.9959791007 0 -0.6488687859 1.0632613367 -0.825884772 0 -1.9763940835 -2.9910171172 1.7016732441 0 -5.852380221 -1.3522701343 0.003754551 0 -4.6383274972 -1.8705571837 -1.197940819 0 -2.2974653162 2.0678227634 -1.8477517059 0 -3.9688094054 2.4713101729 -1.5102113883 0 -1.9847983378 4.2401707254 1.7763486979 Gaussian 16 9-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H15FN2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 0 0 0 0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5877,-2.5561,1.5258;1.9597,.0714,2.3453;1.5899,-.499,-2.1849;-3.9817,-1.6115,.7615;-5.5672,.8777,-1.1946;1.3904,-.3066,.1242;-3.3505,.6897,-.65;3.6001,.2621,.5491;3.4884,.1079,-.7786;4.8538,.6264,1.2668;4.5959,.2889,-1.7586;6.0588,.4523,.3232;5.7731,1.0141,-1.0796;2.2705,.0135,1.1722;2.0831,-.2658,-1.0995;.0195,-.6284,.2763;-.966,.1808,-.2892;-2.3131,-.1394,-.1458;-.3661,-1.7589,.9874;-2.6626,-1.2931,.5749;-1.6946,-2.1043,1.1494;-4.628,.2175,-.7533;-4.8268,-1.2242,-.3319;-3.0584,2.074,-1.0642;-2.6393,2.9193,.0514;-2.2914,3.6191,.9652;4.7766,1.6658,1.6094;4.9617,.0144,2.1673;4.908,-.6962,-2.1269;4.2373,.8427,-2.6314;6.9347,.9423,.7547;6.2934,-.6149,.2403;6.6636,.9329,-1.7072;5.5326,2.08,-.996;-.6489,1.0633,-.8259;-1.9764,-2.991,1.7017;-5.8524,-1.3523,.0038;-4.6383,-1.8706,-1.1979;-2.2975,2.0678,-1.8478;-3.9688,2.4713,-1.5102;-1.9848,4.2402,1.7763; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=31/1,2,3 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 flumioxazin CONF5 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 32 33 34 35 36 37 38 39 40 41 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1305 A 1149 A 1149 1673 1305 92 92 2271.2144042498 41 41 41 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=131 Grimme-D3 -0.0434386789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.075343 0.000000 4.359432 4.580951 0.000000 4.728207 6.375019 6.400102 0.000000 7.554763 8.356800 7.355276 3.540647 0.000000 2.769263 2.323890 2.325651 5.564943 7.179886 0.000000 5.547809 6.127985 5.308072 2.772414 2.290425 4.905905 0.000000 4.239167 2.440040 3.477777 7.812756 9.351970 2.320914 7.066172 0.000000 4.562977 3.478102 2.439340 7.818600 9.097797 2.321275 6.864745 1.341267 0.000000 5.328644 3.137980 4.881987 9.128475 10.710704 3.764422 8.425412 1.489809 2.513320 0.000000 5.911561 4.882532 3.136700 9.139911 10.195799 3.764929 8.033322 2.513505 1.489884 3.055052 0.000000 6.358339 4.586536 5.212147 10.259727 11.732373 4.733801 9.462392 2.476329 2.817691 1.540349 2.549604 0.000000 6.813364 5.211570 4.583725 10.268350 11.341714 4.732969 9.139391 2.817770 2.476205 2.549679 1.540354 1.537888 0.000000 3.091824 1.214949 3.463550 6.472939 8.232766 1.405473 5.947491 1.489304 2.301735 2.656697 3.751433 3.906977 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0 0 0 0 0 0 339.21270319999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;6;7;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5234,-2.9795,-.2948;-1.9441,-.9315,-2.0962;-1.4884,.4209,2.2568;4.0456,-1.7811,-.0856;5.6316,1.3014,.635;-1.3315,-.3561,.0704;3.4084,.8944,.2637;-3.5556,-.0244,-.5042;-3.4189,.3838,.7661;-4.8262,.005,-1.2815;-4.5116,.9477,1.6073;-6.0123,.2299,-.3248;-5.7098,1.3221,.7147;-2.2337,-.5015,-.9974;-2.0034,.1828,1.1826;.0407,-.7052,.0356;1.025,.2702,.1958;2.3735,-.074,.1687;.4289,-2.0264,-.1537;2.7258,-1.4206,-.019;1.7588,-2.4014,-.1869;4.6937,.5133,.5255;4.9043,-.9728,.7325;3.1052,2.3248,.0759;2.6557,2.6321,-1.2799;2.2828,2.8905,-2.3934;-4.7687,.8106,-2.024;-4.9416,-.9247,-1.8467;-4.8041,.2009,2.3558;-4.1453,1.8142,2.1661;-6.9019,.4938,-.9013;-6.2313,-.709,.196;-6.5882,1.5028,1.3387;-5.485,2.2596,.1937;.7055,1.2939,.3271;2.0428,-3.4356,-.33;5.9255,-1.2229,.4578;4.7394,-1.2049,1.7918;2.3581,2.6388,.8082;4.0179,2.8753,.2988;1.954,3.1199,-3.3818; 0.4303120 0.1107838 0.1021387 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= 1149 RedAO= T EigKep= 1.08D-06 NBF= 1149 NBsUse= 1143 1.00D-06 EigRej= 9.53D-07 NBFU= 1143 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= 1273 1273 1273 1273 1273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.65611108025 -1243.73551311298 -0.079402032728 -1243.73557204856 -0.000058935583 -1243.73586014162 -0.000288093061 -1243.73592954170 -0.000069400083 -1243.73593350087 -0.000003959168 -1243.73593407571 -0.000000574841 -1243.73593410300 -0.000000027293 -1243.73593410691 -0.000000003911 -1243.73593410680 0.000000000113 -1243.73593410702 -0.000000000218 -1243.73593411 11 1.238294955795e+03 -7.447426827058e+03 2.694207652934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321192642 LenY= 11319488312 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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0.87530 0.88098 0.88366 0.89411 0.89928 0.90512 0.90828 0.91790 0.92372 0.92640 0.93649 0.93886 0.94231 0.94705 0.95164 0.95772 0.96092 0.96784 0.97460 0.97824 0.98202 0.98759 0.98852 0.99523 1.00354 1.01883 1.02073 1.02572 1.02987 1.03308 1.03900 1.04453 1.04645 1.05817 1.06043 1.06644 1.06735 1.07349 1.07424 1.08109 1.08753 1.09694 1.09982 1.10417 1.10995 1.11444 1.11878 1.12206 1.12551 1.13321 1.13691 1.14151 1.14763 1.14949 1.15742 1.16248 1.16686 1.16772 1.16981 1.17774 1.17903 1.18547 1.18874 1.19141 1.19422 1.19709 1.20342 1.21517 1.21710 1.22039 1.22309 1.22665 1.24197 1.24629 1.24714 1.25025 1.25840 1.26351 1.26906 1.27690 1.28105 1.28524 1.29063 1.29624 1.30242 1.30611 1.30942 1.31834 1.32243 1.32648 1.32951 1.33781 1.33937 1.34815 1.35207 1.35696 1.35993 1.36740 1.36926 1.37325 1.37698 1.38022 1.38246 1.39170 1.39320 1.39658 1.40248 1.40961 1.41319 1.41616 1.41794 1.42370 1.42949 1.43761 1.44032 1.44296 1.44832 1.45594 1.46054 1.46090 1.46288 1.46581 1.47241 1.47492 1.48089 1.48357 1.48812 1.48995 1.49608 1.50270 1.50978 1.51303 1.51737 1.52367 1.52601 1.53298 1.54006 1.54606 1.54927 1.55046 1.55334 1.55667 1.56323 1.56830 1.56979 1.57248 1.57624 1.58748 1.59101 1.59373 1.59721 1.59887 1.60912 1.61665 1.61913 1.62475 1.63140 1.64052 1.64254 1.65028 1.65306 1.65953 1.66825 1.68124 1.68672 1.69834 1.70332 1.71095 1.71390 1.71920 1.73057 1.73680 1.74404 1.74950 1.75062 1.75807 1.76715 1.77726 1.78366 1.78788 1.79339 1.80150 1.80364 1.80728 1.80973 1.81535 1.82778 1.83309 1.84225 1.85552 1.86529 1.87522 1.88411 1.88655 1.89711 1.90301 1.91629 1.92119 1.92922 1.93687 1.93940 1.94586 1.95598 1.96178 1.97046 1.97874 1.98147 1.99116 2.00333 2.00493 2.01688 2.02015 2.02834 2.03809 2.04611 2.05207 2.06028 2.07087 2.07389 2.08046 2.08820 2.10422 2.11717 2.12088 2.13045 2.14039 2.14631 2.15189 2.15793 2.16884 2.18371 2.19345 2.19465 2.20484 2.21293 2.22226 2.23539 2.23780 2.25504 2.26630 2.26886 2.27475 2.27964 2.29086 2.29301 2.30456 2.31418 2.32055 2.33987 2.34121 2.34823 2.36504 2.36813 2.38002 2.39202 2.40580 2.41280 2.43281 2.43366 2.44961 2.45448 2.46215 2.47744 2.49823 2.50003 2.51309 2.53473 2.54068 2.56940 2.57189 2.57795 2.61557 2.62475 2.63419 2.64954 2.66842 2.67534 2.68977 2.69735 2.70490 2.71066 2.73466 2.74243 2.74815 2.75461 2.76696 2.77450 2.78422 2.79047 2.79634 2.80735 2.81353 2.81514 2.82364 2.83074 2.83482 2.83983 2.84622 2.85400 2.85881 2.86531 2.87494 2.88085 2.88511 2.88813 2.89780 2.90938 2.91733 2.92355 2.92852 2.93060 2.93616 2.94468 2.95027 2.95893 2.96346 2.97549 2.98702 2.99214 2.99889 2.99991 3.00392 3.01007 3.01450 3.01856 3.02698 3.02910 3.04368 3.05479 3.05705 3.05749 3.06664 3.07421 3.07970 3.08432 3.09165 3.09543 3.09838 3.10600 3.11094 3.11397 3.12654 3.13543 3.15403 3.15901 3.16344 3.16832 3.17559 3.18581 3.18899 3.19819 3.20266 3.21416 3.21783 3.22227 3.22903 3.23645 3.23943 3.24384 3.24529 3.25022 3.25487 3.26259 3.27103 3.27249 3.28160 3.29370 3.30461 3.30930 3.31344 3.32054 3.32833 3.33564 3.33873 3.34510 3.35808 3.36179 3.36640 3.38129 3.38689 3.39242 3.39768 3.40026 3.41162 3.42821 3.43536 3.44301 3.44754 3.45796 3.46054 3.47161 3.48311 3.49454 3.49713 3.50338 3.51021 3.52147 3.53853 3.54107 3.54863 3.55029 3.56664 3.57285 3.58986 3.59177 3.60866 3.61548 3.63225 3.64240 3.65309 3.66699 3.68584 3.68638 3.70296 3.71213 3.71637 3.71922 3.72727 3.73854 3.74581 3.75346 3.76404 3.77012 3.78496 3.79795 3.80399 3.81248 3.81982 3.82723 3.84033 3.85152 3.88038 3.89155 3.89379 3.90473 3.90845 3.91156 3.91927 3.93021 3.93208 3.93964 3.94786 3.95488 3.95726 3.97635 4.00375 4.01965 4.02474 4.04040 4.04994 4.05667 4.06875 4.07794 4.08726 4.09077 4.09240 4.09935 4.11459 4.12422 4.13701 4.14903 4.15248 4.16102 4.17115 4.19482 4.19876 4.21369 4.22230 4.23511 4.24246 4.24654 4.25334 4.27326 4.27751 4.29112 4.29916 4.30949 4.33364 4.34446 4.35143 4.35412 4.36159 4.37841 4.38785 4.39127 4.40606 4.41174 4.41676 4.42055 4.42852 4.44399 4.44766 4.45971 4.46169 4.48007 4.48588 4.49498 4.50624 4.51270 4.51973 4.52834 4.54272 4.55853 4.56555 4.57945 4.58484 4.59951 4.60485 4.61334 4.62895 4.63016 4.64730 4.65716 4.67050 4.69154 4.69791 4.70503 4.70757 4.71679 4.72430 4.72732 4.73593 4.74120 4.76351 4.76612 4.77299 4.78170 4.78500 4.79342 4.80731 4.81376 4.81829 4.83653 4.84677 4.86773 4.89124 4.89484 4.92155 4.94006 4.94825 4.97513 4.98884 5.00181 5.01374 5.02227 5.07916 5.08574 5.09443 5.11077 5.11938 5.12657 5.14747 5.15387 5.16452 5.20024 5.22012 5.24632 5.27591 5.29344 5.33249 5.34351 5.34715 5.37958 5.39743 5.41241 5.42349 5.48503 5.48817 5.50758 5.53348 5.54017 5.55107 5.56311 5.57569 5.58243 5.59181 5.59573 5.60851 5.63905 5.65202 5.66276 5.67658 5.70179 5.70779 5.71169 5.71754 5.75103 5.77743 5.78799 5.79652 5.80042 5.81663 5.81881 5.85441 5.87028 5.88893 5.90513 5.90836 5.94625 5.95802 5.98932 6.01777 6.04176 6.05519 6.08666 6.20134 6.22022 6.25607 6.28365 6.31640 6.33428 6.39178 6.42794 6.47322 6.51455 6.59206 6.63479 6.66457 6.72641 6.73846 6.75203 6.75970 6.77878 6.81140 6.82497 6.89044 6.91534 6.93119 6.97625 6.99042 7.01884 7.03346 7.12785 7.13505 7.13543 7.16575 7.17622 7.17920 7.18658 7.19352 7.21162 7.22646 7.24507 7.28065 7.29308 7.31116 7.31431 7.32606 7.32685 7.34234 7.36691 7.37675 7.38057 7.39474 7.39651 7.40078 7.40483 7.41172 7.43340 7.44621 7.45347 7.47056 7.48977 7.51438 7.53126 7.54147 7.55931 7.56306 7.56780 7.58000 7.58557 7.61016 7.61404 7.61994 7.63724 7.64856 7.66379 7.68823 7.70262 7.70694 7.71996 7.74357 7.76177 7.77120 7.80847 7.81936 7.84507 7.85310 7.86500 7.90642 7.92867 7.95104 7.96504 7.97664 8.00623 8.00949 8.05596 8.08115 8.08778 8.10355 8.13061 8.14359 8.17798 8.19721 8.20593 8.23668 8.29084 8.32776 8.34964 8.35661 8.36356 8.39726 8.42946 8.45000 8.46880 8.52059 8.53042 8.54289 8.55085 8.55978 8.61248 8.70223 8.71258 8.84205 8.94727 9.11776 9.38587 10.55139 10.55380 10.61665 10.66297 10.87398 10.90469 11.32931 11.38495 11.42073 11.52506 14.38758 14.38947 14.40359 14.43385 14.43746 14.44826 14.46257 14.48562 14.58064 14.66033 14.66408 14.67072 14.81451 14.83043 14.84470 14.97134 15.05625 15.06927 15.07418 15.12036 19.35479 19.38757 19.39639 19.50341 19.75612 24.01367 24.17931 24.23245 24.37635 24.46834 24.48118 24.55590 24.64102 24.68640 24.97511 25.02646 25.10147 25.12880 25.19848 25.38088 25.44618 25.74622 25.80835 27.03275 36.13604 36.16080 50.25054 50.43145 50.44573 50.45267 67.05014 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 32 33 34 35 36 37 38 39 40 41 F O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.577857 -0.846840 -0.858328 -0.821384 -0.874497 -0.640053 -0.781649 0.032419 -0.021149 0.101652 0.079212 -0.369851 -0.369033 0.665774 0.717698 0.293547 -0.109380 -0.069159 0.585545 0.397087 0.258470 0.889082 0.019315 -0.444439 0.308821 -0.331725 0.183324 0.157354 0.183168 0.156808 0.140204 0.178757 0.140148 0.178647 0.195855 0.176005 0.186404 0.197789 0.221013 0.210008 0.261241 -0.00000 -6.0144 1.7626 1.4060 6.4231 -139.3048 -146.4252 -158.0561 -19.5206 1.3825 -8.5115 8.6239 1.5035 -10.1274 -19.5206 1.3825 -8.5115 -353.5837 -15.1880 -19.6714 -1.0187 -78.1628 22.9880 22.1034 14.8207 4.2284 -4.9905 -11247.0084 -2048.5182 -1169.5137 -700.4307 -19.1023 -52.6631 21.3212 -9.9659 -103.2088 -2238.1045 -1982.4817 -484.9020 -65.7069 8.4856 -15.3572 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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) GINC-PIMPOLLAR APULGAR 2023-03-09T00:00:00.000 0 Single Point flumioxazin CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.7359341 RMSD=7.656e-09 Dipole=2.3739976,0.4347509,-0.7490652 Quadrupole=6.2195377,4.7648053,-10.984343,13.6489217,-4.7696934,1.0917741 PG=C01 [X(C19H15F1N2O4)] 0 0.5877249136 -2.5560717359 1.5257584013 0 1.9597073963 0.071416182 2.3453366376 0 1.5898583902 -0.4990142674 -2.1848877385 0 -3.981701495 -1.6114765388 0.7615436527 0 -5.5672472776 0.8776580957 -1.1945835997 0 1.3904189682 -0.3066021738 0.1241933636 0 -3.3504603601 0.6896861381 -0.6500026031 0 3.6000932645 0.2621300777 0.549074509 0 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0 6.6635698511 0.9328616959 -1.7071870498 0 5.5326373136 2.0799728488 -0.9959791007 0 -0.6488687859 1.0632613367 -0.825884772 0 -1.9763940835 -2.9910171172 1.7016732441 0 -5.852380221 -1.3522701343 0.003754551 0 -4.6383274972 -1.8705571837 -1.197940819 0 -2.2974653162 2.0678227634 -1.8477517059 0 -3.9688094054 2.4713101729 -1.5102113883 0 -1.9847983378 4.2401707254 1.7763486979