Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF4 gas 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 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:.6435,-2.8444,.3281;2.0021,-.7472,2.0965;1.5007,.4977,-2.2558;-3.9246,-1.7838,.1609;-5.5883,1.1864,-.6943;1.3688,-.2308,-.0662;-3.3762,.868,-.2669;3.5871,.0766,.4642;3.4396,.4457,-.8075;4.8628,.1145,1.2217;4.5302,.9417,-1.6842;5.8913,.9486,.4552;5.8828,.6294,-1.0401;2.2694,-.3667,.9938;2.0154,.2662,-1.1986;.0195,-.613,-.0179;-.9912,.3233,-.1838;-2.3236,-.0536,-.1429;-.3217,-1.9378,.1916;-2.6358,-1.3965,.0824;-1.6394,-2.3409,.2456;-4.6496,.4447,-.5321;-4.7948,-1.0562,-.6738;-3.116,2.2917,-.1555;-2.5897,2.6622,1.1525;-2.1466,2.9698,2.2229;4.6976,.5136,2.225;5.2237,-.9089,1.3675;4.4528,.4943,-2.6775;4.4122,2.0198,-1.835;5.6714,2.0104,.5986;6.8862,.7799,.8696;6.1125,-.4303,-1.1843;6.6708,1.1883,-1.5468;-.7062,1.355,-.3268;-1.8943,-3.3783,.4137;-5.8117,-1.3296,-.4019;-4.6404,-1.3234,-1.7286;-2.4258,2.6098,-.9427;-4.0572,2.808,-.3402;-1.7601,3.2348,3.1775; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890265/Gau-16583.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890265/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flumioxazin CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 1.3312 1.1967 1.1984 1.348 1.4084 1.2073 1.3976 1.3955 1.4032 1.4046 1.3679 1.4515 1.3323 1.4841 1.4877 1.4846 1.4878 1.53 1.0923 1.095 1.5304 1.0922 1.0949 1.529 1.0938 1.0909 1.0938 1.0909 1.3877 1.3839 1.3852 1.0799 1.397 1.379 1.3826 1.0815 1.5146 1.0876 1.099 1.4578 1.0942 1.0893 1.1986 1.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 114.0591 110.5785 124.5421 124.7884 120.7793 120.1591 119.0341 125.1166 108.9245 125.9578 125.0934 108.8688 126.0356 109.6332 110.3764 109.1124 111.2591 110.7739 105.6072 109.4223 110.3769 109.3381 111.2117 110.7381 105.6929 111.8641 109.1703 109.787 109.2534 110.1344 106.4784 111.9574 109.1336 109.7807 109.2714 110.0781 106.4609 125.8638 128.3602 105.7687 125.8467 128.2946 105.8579 120.8251 120.1997 118.9746 120.8939 117.9237 121.1727 122.6658 118.5199 118.7665 119.2567 119.3191 121.4194 119.9554 119.0689 120.9698 118.971 120.7793 120.2497 124.0383 121.4477 114.4587 113.4122 107.4358 110.8809 108.3809 108.501 108.0706 112.5117 110.0622 107.2734 110.1196 110.0956 106.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.8366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8435 179.4427 180.6312 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 33.7635 -147.1077 -50.5061 -170.2524 71.8565 178.6626 -0.4192 -4.669 176.2492 -179.3386 0.3478 4.0029 -176.3106 118.2757 -61.9958 -65.5228 114.2057 164.7163 -17.8298 -13.358 164.0958 -177.4325 -0.1091 0.6633 177.9866 -61.9755 61.2383 176.8014 119.9166 -116.8695 -1.3064 0.7514 -179.7613 -179.6129 -0.1255 13.8437 136.7431 -107.6337 -165.7307 -42.8312 72.792 -178.7176 0.3335 0.9144 179.9654 14.4464 137.1453 -106.9968 -164.9537 -42.2549 73.6031 179.548 -0.1282 -0.9707 179.3531 -43.4692 77.5728 -166.0534 -165.8446 -44.8026 71.5712 77.0037 -161.9543 -45.5805 -44.1083 76.9919 -166.68 -166.3085 -45.2083 71.1197 76.4857 -162.4142 -46.0861 61.4575 -59.563 -176.1401 -59.5363 179.4432 62.8661 -176.1565 62.8231 -53.7541 179.6759 -1.4442 -0.0559 178.824 -0.9036 179.9058 178.8299 -0.3607 178.0764 0.6285 -0.7669 -178.2148 0.7464 -178.3655 178.3013 -0.8106 -179.0063 1.0468 0.1838 -179.7631 -178.709 1.2383 0.4107 -179.6421 -148.8714 -29.6654 87.4553 33.7285 152.9345 -89.9448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2288.3905020338 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= 1.31D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 8.94D-07 NBFU= 658 Berny optimization. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00428 0.00643 0.00668 0.01052 0.01224 0.01336 0.01379 0.01398 0.01509 0.01592 0.01910 0.02084 0.02091 0.02252 0.02266 0.02279 0.02322 0.02340 0.02353 0.02506 0.02611 0.02981 0.03296 0.03465 0.03664 0.04129 0.04438 0.04518 0.04544 0.04912 0.05316 0.05826 0.05828 0.05950 0.07269 0.07406 0.07603 0.07954 0.08198 0.08217 0.08279 0.08455 0.09188 0.09204 0.09213 0.11339 0.11892 0.12216 0.12673 0.15415 0.16004 0.16025 0.16148 0.18631 0.19724 0.20921 0.21914 0.22874 0.23300 0.23943 0.24365 0.24652 0.24881 0.24959 0.24982 0.24989 0.24997 0.25007 0.25030 0.25111 0.25359 0.28288 0.28629 0.28661 0.29488 0.31112 0.31575 0.32114 0.33188 0.33730 0.33848 0.34208 0.34248 0.34312 0.34376 0.34398 0.34539 0.34558 0.34676 0.34705 0.34891 0.35103 0.35810 0.36053 0.36676 0.37669 0.38152 0.39643 0.41804 0.41953 0.43964 0.44761 0.45007 0.45579 0.47194 0.48038 0.48994 0.51003 0.51553 0.52118 0.55782 0.57733 1.02811 1.04768 1.06010 1.06247 -2.22951043e-08 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 2.54656 2.27673 2.28170 2.57892 2.69848 2.29941 2.67269 2.66696 2.67277 2.67936 2.60318 2.77814 2.53117 2.81898 2.82640 2.81990 2.82501 2.91241 2.06756 2.07378 2.91259 2.06756 2.07389 2.90932 2.07172 2.06534 2.07150 2.06538 2.63527 2.62860 2.63061 2.04004 2.65530 2.61543 2.62273 2.04362 2.87563 2.05429 2.07666 2.76059 2.06961 2.06116 2.26906 2.00877 1.99005 1.92176 2.18001 2.18128 2.10978 2.10755 2.06422 2.18350 1.90384 2.19567 2.18338 1.90315 2.19665 1.91477 1.91988 1.90170 1.94746 1.93330 1.84531 1.91389 1.92038 1.90383 1.94589 1.93284 1.84575 1.95144 1.90167 1.91725 1.90301 1.92399 1.86421 1.95185 1.90126 1.91697 1.90286 1.92421 1.86441 2.19339 2.24294 1.84665 2.19330 2.24070 1.84917 2.10528 2.10362 2.07427 2.10976 2.05759 2.11565 2.13917 2.07032 2.07286 2.08375 2.07675 2.12251 2.10004 2.07103 2.11152 2.07531 2.10882 2.09901 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0.00005 0.00004 0.00003 0.00003 -0.00013 -0.00011 -0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00005 0.00029 0.00025 0.00033 0.00028 0.00025 0.00033 2.54658 2.27672 2.28170 2.57893 2.69855 2.29942 2.67269 2.66694 2.67274 2.67933 2.60314 2.77817 2.53119 2.81898 2.82641 2.81990 2.82503 2.91240 2.06757 2.07378 2.91258 2.06757 2.07389 2.90932 2.07172 2.06535 2.07151 2.06538 2.63527 2.62861 2.63062 2.04005 2.65531 2.61542 2.62274 2.04362 2.87562 2.05429 2.07665 2.76058 2.06961 2.06116 2.26906 2.00876 1.98997 1.92178 2.17997 2.18131 2.10979 2.10755 2.06421 2.18349 1.90383 2.19568 2.18337 1.90315 2.19666 1.91477 1.91989 1.90169 1.94746 1.93331 1.84531 1.91389 1.92038 1.90384 1.94589 1.93283 1.84575 1.95144 1.90168 1.91725 1.90301 1.92399 1.86420 1.95184 1.90127 1.91698 1.90287 1.92421 1.86440 2.19339 2.24294 1.84665 2.19332 2.24068 1.84916 2.10532 2.10360 2.07425 2.10977 2.05759 2.11564 2.13919 2.07032 2.07284 2.08372 2.07675 2.12254 2.10000 2.07104 2.11155 2.07528 2.10884 2.09902 2.16447 2.11204 2.00583 1.99003 1.86819 1.92114 1.88717 1.89109 1.90458 1.97387 1.90933 1.85216 1.92747 1.92373 1.87329 3.14167 3.14093 3.13473 3.15061 0.57648 -2.60181 -0.84403 -2.93018 1.28518 3.10123 -0.01992 -0.05661 3.10542 -3.11730 0.01773 0.04055 -3.10759 2.10708 -1.04076 -1.05314 2.08221 2.88981 -0.29647 -0.18923 2.90768 -3.09041 0.00726 -0.00986 3.08781 -1.11803 1.03820 3.05406 2.08453 -2.04243 -0.02657 0.01973 -3.12599 -3.14134 -0.00388 0.24156 2.39015 -1.87767 -2.87733 -0.72874 1.28662 -3.10580 0.01457 0.01614 3.13651 0.24326 2.38961 -1.87619 -2.89352 -0.74716 1.27022 3.12655 -0.00825 -0.01922 3.12917 -0.76121 1.34348 -2.90312 -2.89346 -0.78876 1.24782 1.33891 -2.83958 -0.80299 -0.76304 1.34145 -2.90530 -2.89424 -0.78975 1.24669 1.33888 -2.83981 -0.80338 1.06889 -1.03467 -3.07615 -1.03502 -3.13858 1.10312 -3.07623 1.10340 -0.93809 3.13917 -0.02273 0.00372 3.12501 -0.02971 3.13216 3.10575 -0.01557 3.10497 0.00812 -0.01564 -3.11249 -0.00334 -3.10737 3.09529 -0.00874 -3.10641 0.02538 0.01498 -3.13641 -3.10723 0.04410 -0.00259 -3.13445 -2.62806 -0.55266 1.50946 0.55602 2.63141 -1.58965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001727 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.110436e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 1.3476 1.2048 1.2074 1.3647 1.428 1.2168 1.4143 1.4113 1.4144 1.4179 1.3775 1.4701 1.3394 1.4917 1.4957 1.4922 1.4949 1.5412 1.0941 1.0974 1.5413 1.0941 1.0975 1.5395 1.0963 1.0929 1.0962 1.093 1.3945 1.391 1.3921 1.0795 1.4051 1.384 1.3879 1.0814 1.5217 1.0871 1.0989 1.4608 1.0952 1.0907 1.2007 1.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 114.0216 110.1089 124.9053 124.9781 120.8813 120.7535 118.271 125.1052 109.0818 125.8026 125.0983 109.0425 125.8588 109.7082 110.001 108.9594 111.5815 110.7702 105.7286 109.658 110.0294 109.0813 111.4911 110.7436 105.7537 111.8094 108.9578 109.8504 109.0346 110.2363 106.8115 111.8325 108.9343 109.8344 109.0259 110.2489 106.8231 125.672 128.5108 105.8052 125.6669 128.3824 105.9495 120.6234 120.5287 118.8469 120.8805 117.8913 121.2178 122.5653 118.6205 118.766 119.39 118.9888 121.6111 120.3233 118.6612 120.9814 118.9066 120.8265 120.2645 124.0147 121.0089 114.9279 114.0249 107.04 110.075 108.1242 108.3479 109.1235 113.0947 109.3974 106.1215 110.4339 110.2214 107.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9616 179.61 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 33.0217 -149.0812 -48.3414 -167.8689 73.653 177.6943 -1.1342 -3.2722 177.8993 -178.6182 1.0079 2.3492 -178.0247 120.7478 -59.6124 -60.3599 119.28 165.5775 -16.9816 -10.8314 166.6095 -177.062 0.4208 -0.5659 176.9169 -64.0697 59.4711 174.9729 119.4296 -117.0296 -1.5278 1.1306 -179.1042 -179.9895 -0.2243 13.8418 136.9467 -107.5812 -164.8531 -41.7481 73.7239 -177.9523 0.8315 0.9179 179.7017 13.9357 136.9126 -107.5001 -165.7905 -42.8136 72.7737 179.1459 -0.4666 -1.0911 179.2964 -43.6155 76.9742 -166.3372 -165.7834 -45.1937 71.4949 76.7132 -162.6971 -46.0085 -43.7171 76.8607 -166.4594 -165.8257 -45.2479 71.432 76.7139 -162.7083 -46.0284 61.2427 -59.2817 -176.2513 -59.3023 -179.8267 63.2038 -176.2557 63.2199 -53.7496 179.8602 -1.3039 0.2144 179.0502 -1.709 179.4605 177.9372 -0.8933 177.9027 0.4653 -0.8941 -178.3315 -0.1941 -178.0419 177.3456 -0.5021 -177.9766 1.4606 0.8584 -179.7043 -178.0301 2.5294 -0.1473 -179.5878 -150.5931 -31.6798 86.4665 31.8413 150.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437429246 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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7.998694 3.135386 2.121763 3.648593 1.097457 2.946900 2.185897 4.294488 3.038801 5.457296 5.881756 7.240807 6.557847 8.092617 7.804464 9.286971 9.833559 7.639902 7.530948 7.645537 4.362145 4.431422 1.747424 0.000000 7.061983 4.840666 5.288167 10.367813 11.385037 4.918230 9.168988 2.855310 3.074546 2.162159 2.776588 1.096306 2.161716 4.178755 4.440801 6.285821 6.927264 8.304341 7.230717 9.021892 8.555018 10.523835 11.037208 8.824860 8.289446 8.017798 2.431531 3.063889 3.824020 2.752267 0.000000 7.335855 5.289809 6.266917 11.212593 12.635529 5.724755 10.368352 3.415935 3.868032 2.171099 3.497231 1.092933 2.174562 4.782374 5.344261 7.112608 7.997881 9.349570 7.807887 9.864753 9.177624 11.684542 12.018561 10.203205 9.705567 9.442078 2.604996 2.437438 4.335042 3.890004 1.757692 0.000000 6.314036 5.306151 4.860948 10.327683 11.875196 4.916248 9.658031 3.072494 2.853496 2.775743 2.161856 2.161519 1.096191 4.446039 4.183505 6.266981 7.244414 8.558902 6.860849 8.981074 8.228520 10.879651 11.054675 9.680296 9.543177 9.591952 3.823727 2.751698 2.430038 3.063476 3.062432 2.518576 0.000000 7.629086 6.268135 5.291394 11.224375 12.310947 5.724193 10.143438 3.867796 3.415976 3.497009 2.170994 2.174735 1.092951 5.345457 4.782845 7.110557 7.846497 9.217807 7.952523 9.864184 9.305230 11.425674 11.811463 9.913556 9.713217 9.705321 4.335953 3.890044 2.603189 2.436988 2.518854 2.475970 1.757746 0.000000 4.486283 4.282465 2.962008 4.553432 4.930396 2.633279 2.728363 4.569936 4.249871 5.947178 5.387213 6.670129 6.658140 3.732694 3.011679 2.125699 1.079543 2.158934 3.365676 3.398238 3.868612 4.077701 4.800311 2.615045 2.759765 3.380828 6.082697 6.612076 5.676033 5.322509 6.476589 7.728629 7.095053 7.458698 0.000000 2.603466 4.988594 5.901608 2.601275 6.016471 4.583810 4.573272 6.532672 6.752916 7.706738 8.122895 8.987045 8.987252 5.194489 5.658692 3.402984 3.871080 3.410215 2.149191 2.146776 1.081439 4.836116 3.906442 5.879415 6.230171 6.748221 7.880928 7.674211 8.174651 8.677971 9.336561 9.813385 8.821359 10.024559 4.950023 0.000000 6.719610 8.281327 7.828818 2.032402 2.550506 7.321180 3.291827 9.608430 9.496264 10.963259 10.739747 12.024010 11.967162 8.317640 8.092330 5.925793 5.130238 3.743154 5.591715 3.235265 4.374323 2.127573 1.087086 4.538172 5.384370 6.256922 11.030384 11.277608 10.756307 10.898531 12.035462 13.011728 12.098217 12.872301 5.795531 4.529761 0.000000 5.938934 7.777586 6.541396 2.079427 2.874724 6.417305 2.948282 8.737578 8.436686 10.167967 9.570730 11.116978 10.864282 7.586635 6.972814 5.086069 4.353583 3.124085 4.826542 2.732751 3.780085 2.139168 1.098919 4.255105 5.377966 6.406725 10.398177 10.469931 9.449902 9.758820 11.184978 12.130028 10.952316 11.726718 5.023966 4.080019 1.781041 0.000000 6.424613 6.463087 4.527823 4.805286 3.488590 4.849273 2.104799 6.716663 6.233396 8.063486 7.134357 8.621081 8.520369 5.967847 4.982648 4.173922 2.823159 2.796581 5.160483 4.158539 5.174277 3.140059 4.391910 1.095188 2.109652 3.209734 8.163748 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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:-.5287,2.9853,.1763;-1.9845,1.0935,2.0434;-1.4405,-.6669,-2.1616;4.0417,1.8045,.1007;5.646,-1.283,-.6097;-1.3222,.3407,-.0622;3.4249,-.8823,-.2101;-3.5635,.0856,.4866;-3.4029,-.4349,-.7371;-4.8502,.1241,1.2404;-4.4892,-1.0417,-1.5607;-5.8729,-.8147,.571;-5.8609,-.6738,-.962;-2.2454,.5924,.9793;-1.969,-.3027,-1.139;.0452,.7014,-.0365;1.0385,-.27,-.1564;2.3858,.0794,-.1347;.4221,2.0332,.1016;2.7311,1.4326,.0208;1.7532,2.4102,.1406;4.7211,-.5029,-.4812;4.9246,.9928,-.6744;3.1324,-2.317,-.0786;2.6061,-2.6763,1.236;2.1676,-2.9758,2.3129;-4.6794,-.1472,2.2865;-5.2225,1.1562,1.2576;-4.4027,-.7085,-2.5992;-4.3552,-2.1307,-1.5851;-5.6325,-1.8508,.8367;-6.8735,-.6123,.9614;-6.0983,.363,-1.2274;-6.6392,-1.3,-1.4055;.729,-1.3002,-.247;2.032,3.449,.2531;5.9373,1.239,-.3655;4.8081,1.2226,-1.7427;2.4338,-2.6195,-.8659;4.0738,-2.8362,-.2625;1.7856,-3.2358,3.2702; 0.4308698 0.1111229 0.1017096 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= 1.32D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.46D-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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 -1.61385973e+00 -4.04897922e-01 -2.54945666e-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 0.009462874 -0.009720938 0.001014891 -0.003933175 -0.005322914 0.015048477 -0.007330618 0.003049727 -0.014886204 -0.005759601 -0.011263858 0.006842385 -0.012904149 0.009942455 -0.001963906 -0.005728373 -0.000995666 0.000667928 0.000567416 -0.000291968 0.000112347 0.002393518 -0.001328620 0.004047931 0.000766601 0.001810418 -0.004430157 0.000271847 -0.000640296 0.003808303 -0.000268324 0.000683639 -0.003338824 0.003997429 0.001632977 0.001847743 0.004612583 0.000301408 -0.002572010 0.007447170 0.002572947 -0.003725161 0.008170827 0.001219196 0.003411286 -0.003285645 0.000635706 0.000047209 0.002177386 0.005389559 -0.001398552 0.003267952 -0.001118181 -0.000099460 -0.006234505 0.003647952 0.000036819 0.007316095 -0.000397824 -0.001984283 -0.001000873 -0.005478091 0.002131884 0.002717808 -0.006795829 -0.001026177 -0.009397524 0.001381844 -0.005542587 0.000837628 0.009269879 0.000234528 -0.000496387 0.001629073 -0.000898946 0.001553827 0.001085616 0.004220944 -0.000873174 0.000089759 0.001353387 0.000293682 -0.001710084 0.000202031 -0.000878549 -0.000481655 -0.001257075 -0.000441642 0.001711193 -0.000213093 -0.000741941 0.001748777 -0.000071832 0.001513151 -0.000132301 0.000645011 -0.000003381 -0.001820363 0.000130907 0.001258693 0.000767017 -0.000883663 0.000338039 -0.000339717 -0.000136643 -0.000100186 -0.000143060 -0.000118874 -0.000045695 0.000679391 0.000798337 0.001431247 -0.000238702 -0.000625216 0.000825908 -0.000226668 -0.001046971 -0.001672536 -0.000706818 -0.000040095 -0.000125404 -0.000094981 -0.000342617 0.015048477 0.004087921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.62853757708 -1243.62854051829 -0.000002941210 -1243.62854052671 -0.000000008427 -1243.62854054166 -0.000000014950 -1243.62854054381 -0.000000002147 -1243.62854054389 -0.000000000078 -1243.62854054394 -0.000000000054 -1243.62854054400 -0.000000000053 -1243.62854054389 0.000000000106 -1243.62854054 9 1.238801583288e+03 -7.447636550839e+03 2.693952371656e+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) PT53393.800S Thu Mar 9 13:32:17 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 -0.128834 -0.235801 -0.256156 -0.120791 -0.325089 0.569707 0.293568 0.683984 0.549735 -0.640062 -0.645522 -0.324312 -0.308628 -0.179510 -0.063181 -0.459584 -0.162226 -0.292447 -0.077395 -0.182026 0.325581 0.147084 -0.209753 -1.112914 1.585691 -1.017546 0.182151 0.182158 0.181941 0.178744 0.157032 0.153890 0.158874 0.153528 0.131802 0.141949 0.192375 0.179714 0.200599 0.232264 0.159405 -0.00000 -24.70349 -19.18096 -19.13585 -19.13394 -19.12006 -14.38838 -14.37768 -10.30890 -10.30678 -10.30266 -10.27930 -10.26420 -10.25756 -10.25409 -10.24679 -10.24062 -10.21469 -10.21386 -10.20761 -10.19980 -10.19820 -10.19759 -10.19231 -10.19003 -10.18981 -10.18323 -1.24417 -1.10641 -1.09142 -1.07400 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1.57966 1.58782 1.59159 1.59455 1.60790 1.61365 1.61636 1.62334 1.63236 1.63628 1.63907 1.65109 1.65241 1.65545 1.66607 1.67187 1.68657 1.69096 1.69979 1.70604 1.71456 1.71935 1.72174 1.72455 1.73042 1.74132 1.75915 1.76332 1.76829 1.77759 1.78239 1.78749 1.79208 1.79942 1.81996 1.83075 1.83597 1.85746 1.86074 1.87575 1.87949 1.88626 1.89991 1.90204 1.92044 1.92360 1.93821 1.95001 1.95562 1.95979 1.97804 1.97930 1.98684 2.01508 2.01839 2.02681 2.03723 2.04044 2.05448 2.06423 2.09099 2.09504 2.10181 2.11259 2.13366 2.13548 2.15398 2.15588 2.17016 2.17444 2.17978 2.20284 2.20783 2.21760 2.23093 2.24587 2.25298 2.26182 2.28887 2.30460 2.32239 2.32656 2.33376 2.36513 2.37958 2.38361 2.39190 2.42942 2.43738 2.45231 2.48443 2.48587 2.49218 2.49815 2.52859 2.53319 2.53885 2.54778 2.56962 2.57255 2.57965 2.60862 2.62660 2.63840 2.64988 2.65620 2.66233 2.67179 2.67909 2.68464 2.68710 2.69617 2.70263 2.70930 2.72657 2.73047 2.73582 2.74423 2.74975 2.76054 2.77257 2.77536 2.78981 2.79797 2.80530 2.81342 2.81797 2.83501 2.83995 2.85274 2.85683 2.86570 2.87539 2.88099 2.89308 2.89963 2.90797 2.91463 2.92180 2.92492 2.93101 2.93859 2.94274 2.95800 2.96201 2.97068 2.98457 2.99753 3.02108 3.02727 3.03373 3.06805 3.08134 3.09166 3.10716 3.11643 3.13966 3.15873 3.17098 3.18684 3.20617 3.24894 3.25620 3.26784 3.29296 3.32495 3.33661 3.35998 3.36448 3.36867 3.37945 3.39782 3.40412 3.41892 3.46085 3.48193 3.49436 3.51656 3.53344 3.54469 3.55151 3.57863 3.58454 3.61377 3.66993 3.71841 3.73286 3.75569 3.77253 3.80117 3.80976 3.82754 3.83369 3.84277 3.86451 3.87332 3.90146 3.93953 3.94379 3.96830 3.98296 4.00258 4.03226 4.07319 4.11935 4.12531 4.14356 4.15098 4.16516 4.19500 4.21584 4.22066 4.26418 4.29624 4.46423 4.85362 4.86615 4.88376 4.99644 5.02819 5.06732 5.07841 5.09077 5.09347 5.10946 5.23058 5.27198 5.30599 5.39029 5.75610 5.76003 5.80604 5.81597 6.35816 6.49349 6.78334 23.55995 23.56355 23.66529 23.81768 23.82040 23.85102 23.86280 23.89173 23.90817 23.91223 23.91477 23.92441 23.93454 23.93847 24.01828 24.08203 24.15932 24.19848 25.13397 35.56285 35.59055 49.93538 50.01033 50.01729 50.07423 66.81102 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 -0.139635 -0.240307 -0.258802 -0.132623 -0.323538 0.535476 0.290118 0.685264 0.562243 -0.633767 -0.641998 -0.314791 -0.307772 -0.191644 -0.084360 -0.441303 -0.140507 -0.295957 -0.096787 -0.145849 0.316698 0.135807 -0.202167 -1.137901 1.632289 -1.037234 0.183265 0.183142 0.183334 0.179826 0.157656 0.154802 0.159462 0.154714 0.136199 0.144619 0.194092 0.183047 0.202759 0.232324 0.159806 -0.00000 -1.64823771e+00 -4.84412993e-01 -2.46615865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1894 -1.2313 -0.6268 4.4113 -139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039 8.3380 -0.8701 -7.4679 13.7339 -0.9225 -7.8039 -246.9726 15.9073 15.1863 1.3681 60.5325 -16.0967 15.1451 -10.3309 -1.3545 -4.1153 -11157.7311 -2106.3490 -1106.4075 498.7563 4.6772 37.4100 17.0227 2.0101 -85.3474 -2236.6041 -2006.4782 -498.2560 -31.8578 -5.1660 8.3858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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 -1243.6285405 4.824E-9 9.173E-6 5.9601415,0.2459371,-6.2060786,10.3206692,-0.0099635,5.4465919 C01 [X(C19H15F1N2O4)] 1.6417509 0.4884836 -0.2796441 0.000009306 -0.000004129 0.000004251 0.000001688 0.000004216 -0.000004236 0.000004570 0.000000084 0.000001087 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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:.6198,-2.9321,.3276;2.058,-.9186,2.0774;1.4822,.5891,-2.2206;-3.9644,-1.8109,.1989;-5.607,1.2115,-.6836;1.3813,-.2966,-.0661;-3.3803,.8604,-.2688;3.6209,.0158,.4597;3.4509,.4627,-.7915;4.9099,.036,1.2101;4.5278,1.0335,-1.6524;5.9197,.9463,.4843;5.9054,.7168,-1.038;2.3101,-.477,.9852;2.0177,.2908,-1.1804;.0184,-.6712,-.015;-.9866,.28,-.1877;-2.3297,-.0832,-.1413;-.3424,-1.9971,.2011;-2.6585,-1.429,.0933;-1.6689,-2.3866,.2661;-4.6726,.4509,-.5133;-4.8589,-1.0557,-.6189;-3.1044,2.3036,-.2214;-2.5789,2.7445,1.0684;-2.1411,3.1108,2.1248;4.7387,.3653,2.2394;5.2945,-.989,1.2858;4.4426,.6398,-2.6697;4.3809,2.1176,-1.7393;5.6678,1.9932,.6904;6.9236,.7785,.8824;6.1543,-.3307,-1.2438;6.675,1.3253,-1.5196;-.6896,1.3068,-.3387;-1.935,-3.4203,.4394;-5.8679,-1.2954,-.293;-4.7425,-1.3456,-1.6725;-2.4114,2.5681,-1.0272;-4.0524,2.8003,-.4319;-1.7598,3.4302,3.0642; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization flumioxazin CONF4 gas 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:.6198,-2.9321,.3276;2.058,-.9186,2.0774;1.4822,.5891,-2.2206;-3.9644,-1.8109,.1989;-5.607,1.2115,-.6836;1.3813,-.2966,-.0661;-3.3803,.8604,-.2688;3.6209,.0158,.4597;3.4509,.4627,-.7915;4.9099,.036,1.2101;4.5278,1.0335,-1.6524;5.9197,.9463,.4843;5.9054,.7168,-1.038;2.3101,-.477,.9852;2.0177,.2908,-1.1804;.0184,-.6712,-.015;-.9866,.28,-.1877;-2.3297,-.0832,-.1413;-.3424,-1.9971,.2011;-2.6585,-1.429,.0933;-1.6689,-2.3866,.2661;-4.6726,.4509,-.5133;-4.8589,-1.0557,-.6189;-3.1044,2.3036,-.2214;-2.5789,2.7445,1.0684;-2.1411,3.1108,2.1248;4.7387,.3653,2.2394;5.2945,-.989,1.2858;4.4426,.6398,-2.6697;4.3809,2.1176,-1.7393;5.6678,1.9932,.6904;6.9236,.7785,.8824;6.1543,-.3307,-1.2438;6.675,1.3253,-1.5196;-.6896,1.3068,-.3387;-1.935,-3.4203,.4394;-5.8679,-1.2954,-.293;-4.7425,-1.3456,-1.6725;-2.4114,2.5681,-1.0272;-4.0524,2.8003,-.4319;-1.7598,3.4302,3.0642; Optimization flumioxazin CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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/gas/CONF4/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 1.3476 1.2048 1.2074 1.3647 1.428 1.2168 1.4143 1.4113 1.4144 1.4179 1.3775 1.4701 1.3394 1.4917 1.4957 1.4922 1.4949 1.5412 1.0941 1.0974 1.5413 1.0941 1.0975 1.5395 1.0963 1.0929 1.0962 1.093 1.3945 1.391 1.3921 1.0795 1.4051 1.384 1.3879 1.0814 1.5217 1.0871 1.0989 1.4608 1.0952 1.0907 1.2007 1.063 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 40 114.0216 110.1089 124.9053 124.9781 120.8813 120.7535 118.271 125.1052 109.0818 125.8026 125.0983 109.0425 125.8588 109.7082 110.001 108.9594 111.5815 110.7702 105.7286 109.658 110.0294 109.0813 111.4911 110.7436 105.7537 111.8094 108.9578 109.8504 109.0346 110.2363 106.8115 111.8325 108.9343 109.8344 109.0259 110.2489 106.8231 125.672 128.5108 105.8052 125.6669 128.3824 105.9495 120.6234 120.5287 118.8469 120.8805 117.8913 121.2178 122.5653 118.6205 118.766 119.39 118.9888 121.6111 120.3233 118.6612 120.9814 118.9066 120.8265 120.2645 124.0147 121.0089 114.9279 114.0249 107.04 110.075 108.1242 108.3479 109.1235 113.0947 109.3974 106.1215 110.4339 110.2214 107.3322 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.0059 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9616 179.61 180.5147 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 33.0217 -149.0812 -48.3414 -167.8689 73.653 177.6943 -1.1342 -3.2722 177.8993 -178.6182 1.0079 2.3492 -178.0247 120.7478 -59.6124 -60.3599 119.28 165.5775 -16.9816 -10.8314 166.6095 -177.062 0.4208 -0.5659 176.9169 -64.0697 59.4711 174.9729 119.4296 -117.0296 -1.5278 1.1306 -179.1042 -179.9895 -0.2243 13.8418 136.9467 -107.5812 -164.8531 -41.7481 73.7239 -177.9523 0.8315 0.9179 179.7017 13.9357 136.9126 -107.5001 -165.7905 -42.8136 72.7737 179.1459 -0.4666 -1.0911 179.2964 -43.6155 76.9742 -166.3372 -165.7834 -45.1937 71.4949 76.7132 -162.6971 -46.0085 -43.7171 76.8607 -166.4594 -165.8257 -45.2479 71.432 76.7139 -162.7083 -46.0284 61.2427 -59.2817 -176.2513 -59.3023 -179.8267 63.2038 -176.2557 63.2199 -53.7496 179.8602 -1.3039 0.2144 179.0502 -1.709 179.4605 177.9372 -0.8933 177.9027 0.4653 -0.8941 -178.3315 -0.1941 -178.0419 177.3456 -0.5021 -177.9766 1.4606 0.8584 -179.7043 -178.0301 2.5294 -0.1473 -179.5878 -150.5931 -31.6798 86.4665 31.8413 150.7545 -91.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00282 0.00312 0.00388 0.00422 0.00557 0.00691 0.00775 0.00817 0.01061 0.01232 0.01341 0.01459 0.01666 0.01720 0.01787 0.02089 0.02308 0.02351 0.02495 0.02541 0.02711 0.03343 0.03378 0.03873 0.03922 0.03938 0.04053 0.04100 0.04290 0.04331 0.04585 0.04647 0.05552 0.05607 0.06097 0.06459 0.06620 0.06974 0.07001 0.07174 0.07637 0.08027 0.08308 0.08531 0.09693 0.09931 0.10106 0.10243 0.10380 0.11026 0.12070 0.13502 0.13625 0.15754 0.16803 0.17024 0.17776 0.18132 0.18415 0.18830 0.19062 0.20366 0.20733 0.20881 0.21116 0.21521 0.21607 0.21937 0.22088 0.22512 0.22659 0.24130 0.24478 0.25175 0.25238 0.25868 0.25992 0.29461 0.30002 0.30044 0.30733 0.30796 0.31243 0.32045 0.32196 0.32232 0.32343 0.32433 0.32626 0.32844 0.33248 0.33412 0.33521 0.33708 0.33748 0.34044 0.34534 0.35266 0.35473 0.36553 0.37059 0.37761 0.40061 0.40523 0.41133 0.43079 0.43807 0.45470 0.47527 0.48471 0.50268 0.52100 0.81506 0.84464 0.86242 1.09630 Angle between quadratic step and forces= 75.34 degrees. 1 2 0.00031717 0.00000008 0.00000005 0.00000001 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 2.54656 2.27673 2.28170 2.57892 2.69848 2.29941 2.67269 2.66696 2.67277 2.67936 2.60318 2.77814 2.53117 2.81898 2.82640 2.81990 2.82501 2.91241 2.06756 2.07378 2.91259 2.06756 2.07389 2.90932 2.07172 2.06534 2.07150 2.06538 2.63527 2.62860 2.63061 2.04004 2.65530 2.61543 2.62273 2.04362 2.87563 2.05429 2.07666 2.76059 2.06961 2.06116 2.26906 2.00877 1.99005 1.92176 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-0.00013 -0.00013 -0.00016 -0.00016 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00000 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00007 0.00000 0.00008 0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00007 0.00006 0.00004 0.00002 -0.00007 -0.00005 -0.00000 0.00001 -0.00003 -0.00005 -0.00001 -0.00003 0.00055 0.00049 0.00065 0.00053 0.00047 0.00064 2.54659 2.27672 2.28170 2.57892 2.69861 2.29944 2.67270 2.66693 2.67273 2.67932 2.60313 2.77819 2.53119 2.81898 2.82643 2.81989 2.82505 2.91240 2.06757 2.07379 2.91258 2.06757 2.07390 2.90932 2.07173 2.06535 2.07151 2.06539 2.63527 2.62864 2.63063 2.04005 2.65532 2.61542 2.62276 2.04362 2.87562 2.05428 2.07665 2.76058 2.06961 2.06117 2.26906 2.00876 1.98988 1.92178 2.17998 2.18130 2.10978 2.10754 2.06422 2.18349 1.90383 2.19569 2.18337 1.90315 2.19666 1.91478 1.91989 1.90169 1.94746 1.93331 1.84529 1.91389 1.92038 1.90384 1.94590 1.93283 1.84573 1.95145 1.90168 1.91725 1.90301 1.92400 1.86418 1.95184 1.90127 1.91698 1.90287 1.92421 1.86438 2.19339 2.24294 1.84664 2.19333 2.24067 1.84917 2.10532 2.10361 2.07424 2.10978 2.05759 2.11564 2.13920 2.07029 2.07285 2.08371 2.07675 2.12255 2.09997 2.07109 2.11154 2.07529 2.10885 2.09901 2.16448 2.11207 2.00579 1.98994 1.86818 1.92111 1.88722 1.89114 1.90460 1.97387 1.90932 1.85216 1.92747 1.92373 1.87329 3.14169 3.14094 3.13475 3.15063 0.57670 -2.60158 -0.84438 -2.93054 1.28480 3.10114 -0.01994 -0.05671 3.10540 -3.11731 0.01776 0.04055 -3.10756 2.10726 -1.04060 -1.05296 2.08236 2.88967 -0.29662 -0.18932 2.90758 -3.09043 0.00725 -0.00992 3.08776 -1.11793 1.03829 3.05415 2.08467 -2.04230 -0.02644 0.01973 -3.12599 -3.14134 -0.00387 0.24155 2.39015 -1.87769 -2.87736 -0.72875 1.28659 -3.10572 0.01457 0.01623 3.13652 0.24327 2.38963 -1.87618 -2.89351 -0.74715 1.27022 3.12656 -0.00827 -0.01920 3.12915 -0.76119 1.34350 -2.90311 -2.89345 -0.78875 1.24782 1.33893 -2.83955 -0.80298 -0.76304 1.34145 -2.90531 -2.89425 -0.78975 1.24667 1.33888 -2.83981 -0.80339 1.06888 -1.03469 -3.07616 -1.03504 -3.13861 1.10310 -3.07623 1.10339 -0.93808 3.13916 -0.02275 0.00374 3.12501 -0.02976 3.13218 3.10567 -0.01558 3.10494 0.00811 -0.01566 -3.11249 -0.00332 -3.10736 3.09530 -0.00874 -3.10635 0.02544 0.01498 -3.13642 -3.10724 0.04410 -0.00259 -3.13443 -2.62780 -0.55243 1.50978 0.55626 2.63163 -1.58934 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001673 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.876982e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 1.3476 1.2048 1.2074 1.3647 1.428 1.2168 1.4143 1.4113 1.4144 1.4179 1.3775 1.4701 1.3394 1.4917 1.4957 1.4922 1.4949 1.5412 1.0941 1.0974 1.5413 1.0941 1.0975 1.5395 1.0963 1.0929 1.0962 1.093 1.3945 1.391 1.3921 1.0795 1.4051 1.384 1.3879 1.0814 1.5217 1.0871 1.0989 1.4608 1.0952 1.0907 1.2007 1.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 114.0216 110.1089 124.9053 124.9781 120.8813 120.7535 118.271 125.1052 109.0818 125.8026 125.0983 109.0425 125.8588 109.7082 110.001 108.9594 111.5815 110.7702 105.7286 109.658 110.0294 109.0813 111.4911 110.7436 105.7537 111.8094 108.9578 109.8504 109.0346 110.2363 106.8115 111.8325 108.9343 109.8344 109.0259 110.2489 106.8231 125.672 128.5108 105.8052 125.6669 128.3824 105.9495 120.6234 120.5287 118.8469 120.8805 117.8913 121.2178 122.5653 118.6205 118.766 119.39 118.9888 121.6111 120.3233 118.6612 120.9814 118.9066 120.8265 120.2645 124.0147 121.0089 114.9279 114.0249 107.04 110.075 108.1242 108.3479 109.1235 113.0947 109.3974 106.1215 110.4339 110.2214 107.3322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 180.0059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9616 179.61 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 33.0217 -149.0812 -48.3414 -167.8689 73.653 177.6943 -1.1342 -3.2722 177.8993 -178.6182 1.0079 2.3492 -178.0247 120.7478 -59.6124 -60.3599 119.28 165.5775 -16.9816 -10.8314 166.6095 -177.062 0.4208 -0.5659 176.9169 -64.0697 59.4711 174.9729 119.4296 -117.0296 -1.5278 1.1306 -179.1042 -179.9895 -0.2243 13.8418 136.9467 -107.5812 -164.8531 -41.7481 73.7239 -177.9523 0.8315 0.9179 179.7017 13.9357 136.9126 -107.5001 -165.7905 -42.8136 72.7737 179.1459 -0.4666 -1.0911 179.2964 -43.6155 76.9742 -166.3372 -165.7834 -45.1937 71.4949 76.7132 -162.6971 -46.0085 -43.7171 76.8607 -166.4594 -165.8257 -45.2479 71.432 76.7139 -162.7083 -46.0284 61.2427 -59.2817 -176.2513 -59.3023 -179.8267 63.2038 -176.2557 63.2199 -53.7496 179.8602 -1.3039 0.2144 179.0502 -1.709 179.4605 177.9372 -0.8933 177.9027 0.4653 -0.8941 -178.3315 -0.1941 -178.0419 177.3456 -0.5021 -177.9766 1.4606 0.8584 -179.7043 -178.0301 2.5294 -0.1473 -179.5878 -150.5931 -31.6798 86.4665 31.8413 150.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2271.2975581054 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 -0.0435027537 0.000000 3.030587 0.000000 4.431212 4.591033 0.000000 4.721090 6.371421 6.424933 0.000000 7.547453 8.420966 7.280558 3.551243 0.000000 2.771361 2.332204 2.331689 5.562403 7.175811 0.000000 5.544263 6.184219 5.246608 2.774101 2.292064 4.904349 0.000000 4.208817 2.435687 3.476588 7.806527 9.374975 2.321561 7.089437 0.000000 4.559855 3.475444 2.436019 7.819054 9.089442 2.320792 6.862692 1.339440 0.000000 5.290909 3.129971 4.881149 9.120755 10.750534 3.767032 8.461368 1.491743 2.513469 0.000000 5.909243 4.880797 3.129888 9.145301 10.182576 3.766471 8.030097 2.513825 1.492225 3.055405 0.000000 6.569311 4.574771 5.209220 10.265495 11.588776 4.737612 9.330852 2.480149 2.820748 1.541179 2.551598 0.000000 6.566310 5.213638 4.580337 10.263148 11.528442 4.736947 9.318564 2.820158 2.479856 2.551169 1.541277 1.539547 0.000000 3.052420 1.204794 3.478373 6.462804 8.265378 1.414328 5.978442 1.495664 2.311054 2.659459 3.762533 3.912258 4.294638 0.000000 3.822981 3.475238 1.207424 6.488890 7.696138 1.411296 5.503968 2.309879 1.494932 3.760921 2.659904 4.292614 3.913520 2.316155 0.000000 2.364454 2.932466 2.931850 4.148217 5.969628 1.414370 3.736462 3.697987 3.697406 5.091976 5.091369 6.139320 6.134278 2.508006 2.506148 0.000000 3.628161 3.979583 3.213051 3.659034 4.739323 2.440199 2.464326 4.660264 4.482180 6.064911 5.755232 6.970904 6.958000 3.580123 3.164138 1.394525 0.000000 4.127393 4.987231 4.393863 2.402727 3.565240 3.717904 1.417856 5.981650 5.842612 7.365651 7.110273 8.336913 8.322273 4.790816 4.485470 2.423885 1.392056 0.000000 1.347580 3.231969 3.985222 3.626838 6.228443 2.435991 4.196985 4.452651 4.628709 5.721754 6.028180 6.925159 6.923498 3.156169 3.565525 1.390995 2.398195 2.780215 0.000000 3.614049 5.142264 5.154842 1.364707 4.033496 4.198564 2.427613 6.453874 6.456515 7.789419 7.794550 8.909617 8.900809 5.137050 5.142677 2.784225 2.407239 1.405126 2.387216 0.000000 2.353569 4.396060 4.996793 2.367605 5.418181 3.712409 3.709157 5.812960 5.953942 7.073951 7.333292 8.291123 8.288605 4.471706 4.780366 2.422513 2.789644 2.430707 1.384028 1.387888 0.000000 6.337245 7.340876 6.388742 2.474695 1.216797 6.116286 1.377543 8.361695 8.128308 9.745143 9.288993 10.650756 10.594342 7.201738 6.725417 4.849014 3.704273 2.431645 5.025296 2.821055 4.204875 0.000000 5.867889 7.425118 6.743876 1.427976 2.388308 6.310453 2.445459 8.614966 8.449133 9.998349 9.671760 11.018322 10.917246 7.369036 7.029632 4.929540 4.118774 2.751497 4.685849 2.342680 3.567995 1.521716 0.000000 6.448492 6.505182 5.288968 4.224382 2.769389 5.187183 1.470129 7.136299 6.832693 8.451081 7.868380 9.152858 9.184792 6.205184 5.586296 4.317837 2.929310 2.510642 5.128645 3.772288 4.929122 2.444854 3.810697 0.000000 6.557723 5.994782 5.652973 4.840155 3.819542 5.120438 2.445438 6.800986 6.710030 7.964864 7.799744 8.706412 8.973936 5.855548 5.675066 4.425672 3.191646 3.085638 5.313825 4.286618 5.272531 3.485117 4.742036 1.460843 0.000000 6.882507 5.819899 6.194359 5.590754 4.848365 5.368249 3.511290 6.749222 6.840172 7.746527 7.940860 8.506095 8.971091 5.829625 6.014333 4.852385 3.833215 3.920736 5.746877 5.000440 5.822264 4.521404 5.681029 2.661566 1.200737 0.000000 5.611843 2.976651 5.526875 9.200186 10.783904 4.126139 8.511963 2.130461 3.294552 1.094108 3.954385 2.193802 3.496534 2.860107 4.370791 5.332674 6.219084 7.471975 5.962596 7.908444 7.247279 9.805959 10.114444 8.445468 7.783242 7.408286 0.000000 5.152325 3.332580 5.414749 9.358659 11.294386 4.197616 9.004936 2.119744 3.133987 1.097398 3.648584 2.186103 2.946746 3.042855 4.296231 5.443370 6.575280 7.809308 5.828132 8.053937 7.175043 10.230020 10.330689 9.146268 8.716472 8.532341 1.747086 0.000000 6.029528 5.536155 2.994650 9.214768 10.259865 4.126344 8.185936 3.295051 2.131240 3.954242 1.094108 3.496216 2.192760 4.376320 2.866992 5.323438 5.980472 7.264889 6.171698 7.895506 7.424792 9.368685 9.674535 8.106696 8.228243 8.511023 4.925619 4.361778 0.000000 6.627027 5.401973 3.312211 9.425213 10.084344 4.198310 7.998694 3.135386 2.121763 3.648593 1.097457 2.946900 2.185897 4.294488 3.038801 5.457296 5.881756 7.240807 6.557847 8.092617 7.804464 9.286971 9.833559 7.639902 7.530948 7.645537 4.362145 4.431422 1.747424 0.000000 7.061983 4.840666 5.288167 10.367813 11.385037 4.918230 9.168988 2.855310 3.074546 2.162159 2.776588 1.096306 2.161716 4.178755 4.440801 6.285821 6.927264 8.304341 7.230717 9.021892 8.555018 10.523835 11.037208 8.824860 8.289446 8.017798 2.431531 3.063889 3.824020 2.752267 0.000000 7.335855 5.289809 6.266917 11.212593 12.635529 5.724755 10.368352 3.415935 3.868032 2.171099 3.497231 1.092933 2.174562 4.782374 5.344261 7.112608 7.997881 9.349570 7.807887 9.864753 9.177624 11.684542 12.018561 10.203205 9.705567 9.442078 2.604996 2.437438 4.335042 3.890004 1.757692 0.000000 6.314036 5.306151 4.860948 10.327683 11.875196 4.916248 9.658031 3.072494 2.853496 2.775743 2.161856 2.161519 1.096191 4.446039 4.183505 6.266981 7.244414 8.558902 6.860849 8.981074 8.228520 10.879651 11.054675 9.680296 9.543177 9.591952 3.823727 2.751698 2.430038 3.063476 3.062432 2.518576 0.000000 7.629086 6.268135 5.291394 11.224375 12.310947 5.724193 10.143438 3.867796 3.415976 3.497009 2.170994 2.174735 1.092951 5.345457 4.782845 7.110557 7.846497 9.217807 7.952523 9.864184 9.305230 11.425674 11.811463 9.913556 9.713217 9.705321 4.335953 3.890044 2.603189 2.436988 2.518854 2.475970 1.757746 0.000000 4.486283 4.282465 2.962008 4.553432 4.930396 2.633279 2.728363 4.569936 4.249871 5.947178 5.387213 6.670129 6.658140 3.732694 3.011679 2.125699 1.079543 2.158934 3.365676 3.398238 3.868612 4.077701 4.800311 2.615045 2.759765 3.380828 6.082697 6.612076 5.676033 5.322509 6.476589 7.728629 7.095053 7.458698 0.000000 2.603466 4.988594 5.901608 2.601275 6.016471 4.583810 4.573272 6.532672 6.752916 7.706738 8.122895 8.987045 8.987252 5.194489 5.658692 3.402984 3.871080 3.410215 2.149191 2.146776 1.081439 4.836116 3.906442 5.879415 6.230171 6.748221 7.880928 7.674211 8.174651 8.677971 9.336561 9.813385 8.821359 10.024559 4.950023 0.000000 6.719610 8.281327 7.828818 2.032402 2.550506 7.321180 3.291827 9.608430 9.496264 10.963259 10.739747 12.024010 11.967162 8.317640 8.092330 5.925793 5.130238 3.743154 5.591715 3.235265 4.374323 2.127573 1.087086 4.538172 5.384370 6.256922 11.030384 11.277608 10.756307 10.898531 12.035462 13.011728 12.098217 12.872301 5.795531 4.529761 0.000000 5.938934 7.777586 6.541396 2.079427 2.874724 6.417305 2.948282 8.737578 8.436686 10.167967 9.570730 11.116978 10.864282 7.586635 6.972814 5.086069 4.353583 3.124085 4.826542 2.732751 3.780085 2.139168 1.098919 4.255105 5.377966 6.406725 10.398177 10.469931 9.449902 9.758820 11.184978 12.130028 10.952316 11.726718 5.023966 4.080019 1.781041 0.000000 6.424613 6.463087 4.527823 4.805286 3.488590 4.849273 2.104799 6.716663 6.233396 8.063486 7.134357 8.621081 8.520369 5.967847 4.982648 4.173922 2.823159 2.796581 5.160483 4.158539 5.174277 3.140059 4.391910 1.095188 2.109652 3.209734 8.163748 8.796851 7.307071 6.844406 8.279735 9.694985 9.045546 9.184239 2.242656 6.183807 5.235734 4.600814 0.000000 7.434072 7.580469 6.222536 4.654932 2.237078 6.264943 2.059479 8.211367 7.867174 9.521586 8.844794 10.184265 10.191396 7.295873 6.610835 5.366178 3.976171 3.371400 6.097470 4.483896 5.750800 2.431275 3.943867 1.090721 2.103622 3.207197 9.505124 10.230991 9.046468 8.561258 9.817934 11.237773 10.706917 10.882770 3.680646 6.628586 4.482190 4.382185 1.760921 0.000000 7.323281 5.870430 6.819971 6.367086 5.811175 5.792647 4.509882 6.884271 7.129099 7.709986 8.217353 8.473542 9.107436 6.012729 6.491669 5.428174 4.593057 4.789993 6.297800 5.765942 6.455439 5.491768 6.579788 3.724550 2.263711 1.062993 7.232178 8.512072 8.895670 7.905977 7.928959 9.337750 9.764044 9.827880 4.151374 7.338271 7.104848 7.358096 4.231690 4.227973 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:-.5287,2.9853,.1763;-1.9845,1.0935,2.0434;-1.4405,-.6669,-2.1616;4.0417,1.8045,.1007;5.646,-1.283,-.6097;-1.3222,.3407,-.0622;3.4249,-.8823,-.2101;-3.5635,.0856,.4866;-3.4029,-.4349,-.7371;-4.8502,.1241,1.2404;-4.4892,-1.0417,-1.5607;-5.8729,-.8147,.571;-5.8609,-.6738,-.962;-2.2454,.5924,.9793;-1.969,-.3027,-1.139;.0452,.7014,-.0365;1.0385,-.27,-.1564;2.3858,.0794,-.1347;.4221,2.0332,.1016;2.7311,1.4326,.0208;1.7532,2.4102,.1406;4.7211,-.5029,-.4812;4.9246,.9928,-.6744;3.1324,-2.317,-.0786;2.6061,-2.6763,1.236;2.1676,-2.9758,2.3129;-4.6794,-.1472,2.2865;-5.2225,1.1562,1.2576;-4.4027,-.7085,-2.5992;-4.3552,-2.1307,-1.5851;-5.6325,-1.8508,.8367;-6.8735,-.6123,.9614;-6.0983,.363,-1.2274;-6.6392,-1.3,-1.4055;.729,-1.3002,-.247;2.032,3.449,.2531;5.9373,1.239,-.3655;4.8081,1.2226,-1.7427;2.4338,-2.6195,-.8659;4.0738,-2.8362,-.2625;1.7856,-3.2358,3.2702; 0.4308698 0.1111229 0.1017096 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= 1.32D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.46D-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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62854054403 -1243.62854054 1 1.238801585124e+03 -7.447636555307e+03 2.693952374287e+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 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. 12723 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.76% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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= 2.95D+02 9.20D+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= 8.21D+01 1.71D+00. 123 vectors produced by pass 2 Test12= 5.21D-14 1.00D-09 XBig12= 1.30D+00 1.14D-01. 123 vectors produced by pass 3 Test12= 5.21D-14 1.00D-09 XBig12= 5.44D-03 5.86D-03. 123 vectors produced by pass 4 Test12= 5.21D-14 1.00D-09 XBig12= 1.95D-05 3.45D-04. 119 vectors produced by pass 5 Test12= 5.21D-14 1.00D-09 XBig12= 3.70D-08 1.23D-05. 59 vectors produced by pass 6 Test12= 5.21D-14 1.00D-09 XBig12= 5.92D-11 4.87D-07. 3 vectors produced by pass 7 Test12= 5.21D-14 1.00D-09 XBig12= 8.92D-14 2.50D-08. 1 vectors produced by pass 8 Test12= 5.21D-14 1.00D-09 XBig12= 1.26D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 797 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.338 3.286 211.762 -17.695 9.713 201.073 411.275 -7.811 340.868 -36.510 41.540 359.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT46391.200S Thu Mar 9 15:09:06 2023 -24.70349 -19.18096 -19.13585 -19.13394 -19.12006 -14.38838 -14.37768 -10.30890 -10.30678 -10.30266 -10.27930 -10.26420 -10.25756 -10.25409 -10.24679 -10.24062 -10.21469 -10.21386 -10.20761 -10.19980 -10.19820 -10.19759 -10.19231 -10.19003 -10.18981 -10.18323 -1.24417 -1.10641 -1.09142 -1.07400 -1.07148 -0.98556 -0.98147 -0.89529 -0.87103 -0.81418 -0.81191 -0.78123 -0.77866 -0.77699 -0.75022 -0.71838 -0.67954 -0.67805 -0.66324 -0.65263 -0.62302 -0.61423 -0.59093 -0.57667 -0.56355 -0.56288 -0.54393 -0.53465 -0.52575 -0.51906 -0.50104 -0.49817 -0.49193 -0.48558 -0.48450 -0.47873 -0.47125 -0.46268 -0.45787 -0.45700 -0.45680 -0.44532 -0.44462 -0.43349 -0.43264 -0.42393 -0.42147 -0.41364 -0.41090 -0.40455 -0.39625 -0.37309 -0.35824 -0.35467 -0.35338 -0.35210 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2.06423 2.09099 2.09504 2.10181 2.11259 2.13366 2.13548 2.15398 2.15588 2.17016 2.17444 2.17978 2.20284 2.20783 2.21760 2.23093 2.24587 2.25298 2.26182 2.28887 2.30460 2.32239 2.32656 2.33376 2.36513 2.37958 2.38361 2.39190 2.42942 2.43738 2.45231 2.48443 2.48587 2.49218 2.49815 2.52859 2.53319 2.53885 2.54778 2.56962 2.57255 2.57965 2.60862 2.62660 2.63840 2.64988 2.65620 2.66233 2.67179 2.67909 2.68464 2.68710 2.69617 2.70263 2.70930 2.72657 2.73047 2.73582 2.74423 2.74975 2.76054 2.77257 2.77536 2.78981 2.79797 2.80530 2.81342 2.81797 2.83501 2.83995 2.85274 2.85683 2.86570 2.87539 2.88099 2.89308 2.89963 2.90797 2.91463 2.92180 2.92492 2.93101 2.93859 2.94274 2.95800 2.96201 2.97068 2.98457 2.99753 3.02108 3.02727 3.03373 3.06805 3.08134 3.09166 3.10716 3.11643 3.13966 3.15873 3.17098 3.18684 3.20617 3.24894 3.25620 3.26784 3.29296 3.32495 3.33661 3.35998 3.36448 3.36867 3.37945 3.39782 3.40412 3.41892 3.46085 3.48193 3.49436 3.51656 3.53344 3.54469 3.55151 3.57863 3.58454 3.61377 3.66993 3.71841 3.73286 3.75569 3.77253 3.80117 3.80976 3.82754 3.83369 3.84277 3.86451 3.87332 3.90146 3.93953 3.94379 3.96830 3.98296 4.00258 4.03226 4.07319 4.11935 4.12531 4.14356 4.15098 4.16516 4.19500 4.21584 4.22066 4.26418 4.29624 4.46423 4.85362 4.86615 4.88376 4.99644 5.02819 5.06732 5.07841 5.09077 5.09347 5.10946 5.23058 5.27198 5.30599 5.39029 5.75610 5.76003 5.80604 5.81597 6.35816 6.49349 6.78334 23.55995 23.56355 23.66529 23.81768 23.82040 23.85102 23.86280 23.89173 23.90817 23.91223 23.91477 23.92441 23.93454 23.93847 24.01828 24.08203 24.15932 24.19848 25.13397 35.56285 35.59055 49.93538 50.01033 50.01729 50.07423 66.81102 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 -0.139635 -0.240307 -0.258802 -0.132623 -0.323539 0.535476 0.290118 0.685264 0.562243 -0.633767 -0.641998 -0.314792 -0.307772 -0.191644 -0.084359 -0.441304 -0.140507 -0.295957 -0.096787 -0.145849 0.316698 0.135807 -0.202167 -1.137901 1.632289 -1.037234 0.183265 0.183142 0.183334 0.179826 0.157656 0.154802 0.159462 0.154714 0.136199 0.144619 0.194092 0.183047 0.202759 0.232324 0.159806 -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 -0.139635 -0.240307 -0.258802 -0.132623 -0.323539 0.535476 0.290118 0.685264 0.562243 -0.267360 -0.278838 -0.002334 0.006404 -0.191644 -0.084359 -0.441304 -0.004308 -0.295957 -0.096787 -0.145849 0.461317 0.135807 0.174972 -0.702818 1.632289 -0.877428 -0.00000 -1.64823687e+00 -4.84413903e-01 -2.46617203e-01 3.18338225e+02 3.28566846e+00 2.11761784e+02 -1.76946317e+01 9.71270257e+00 2.01072816e+02 -4.1400 -2.4846 -0.9077 0.0003 0.0006 0.0007 20.1492 25.1816 35.1654 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 20.1480 25.1813 35.1646 53.9239 62.0834 77.8309 95.7689 114.2357 118.9399 127.5484 156.2452 184.8629 200.1182 233.3640 238.5409 256.3055 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flumioxazin CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 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0.4308698 0.1111229 0.1017096 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= 1.32D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.46D-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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62854054399 -1243.62854054416 -0.000000000172 -1243.62854054395 0.000000000214 -1243.62854054 3 1.238801583937e+03 -7.447636553255e+03 2.693952373422e+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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0.03031 0.03208 0.03621 0.03797 0.03896 0.04275 0.04556 0.04851 0.05152 0.05484 0.05946 0.06664 0.06833 0.07123 0.07449 0.08115 0.08380 0.08401 0.08639 0.09101 0.09522 0.09690 0.10032 0.10442 0.10688 0.10885 0.11596 0.11833 0.12197 0.12491 0.12939 0.12984 0.13363 0.13869 0.14271 0.14312 0.14807 0.15074 0.15223 0.15601 0.15884 0.16172 0.16280 0.16468 0.16821 0.17136 0.17379 0.17566 0.17568 0.17894 0.18060 0.18328 0.18399 0.18656 0.19023 0.19125 0.19527 0.19802 0.20070 0.20531 0.20663 0.20804 0.20899 0.21346 0.21435 0.21678 0.21825 0.21990 0.22356 0.22618 0.22849 0.23398 0.23704 0.24003 0.24423 0.24621 0.25042 0.25067 0.25394 0.25547 0.25821 0.25928 0.26284 0.26434 0.26630 0.27004 0.27346 0.27713 0.27791 0.28457 0.28788 0.29028 0.29437 0.29884 0.30191 0.30779 0.31135 0.31414 0.31530 0.32207 0.32423 0.32702 0.33089 0.33286 0.33593 0.33663 0.33794 0.34766 0.35102 0.35209 0.35805 0.36252 0.36479 0.36817 0.37557 0.37722 0.38281 0.38490 0.38997 0.39220 0.39316 0.39956 0.40211 0.40439 0.41277 0.41876 0.42247 0.42345 0.43181 0.43692 0.44449 0.45416 0.46136 0.46531 0.46839 0.47744 0.48046 0.48740 0.50119 0.50833 0.51569 0.52149 0.52843 0.53915 0.54581 0.54831 0.55715 0.55987 0.56738 0.57498 0.58122 0.58562 0.59028 0.59926 0.60414 0.60650 0.61630 0.61688 0.62237 0.62418 0.62808 0.63585 0.63775 0.64558 0.64904 0.65405 0.66078 0.66452 0.66588 0.67053 0.67809 0.67972 0.68281 0.68714 0.69150 0.69644 0.69895 0.70467 0.70805 0.71307 0.71565 0.72037 0.72311 0.72606 0.72923 0.73300 0.74052 0.74152 0.74794 0.75293 0.75773 0.76139 0.76935 0.77063 0.77693 0.78291 0.79031 0.81039 0.82275 0.82385 0.83107 0.84276 0.85747 0.86105 0.87731 0.88686 0.89598 0.89842 0.90724 0.91817 0.92599 0.93187 0.93620 0.94064 0.94400 0.95244 0.95786 0.97102 0.97955 0.99125 0.99583 1.00662 1.02229 1.02893 1.04290 1.04353 1.05189 1.05950 1.06645 1.07164 1.08205 1.08457 1.09545 1.09993 1.11038 1.11741 1.12896 1.13338 1.14440 1.14808 1.15906 1.16142 1.16876 1.17506 1.18461 1.19166 1.20530 1.21448 1.21794 1.22332 1.23026 1.23812 1.24390 1.25197 1.26197 1.26835 1.27777 1.28154 1.29419 1.30008 1.30611 1.31489 1.32653 1.34113 1.35558 1.36063 1.36651 1.37360 1.38269 1.39239 1.40104 1.41241 1.42568 1.45572 1.45821 1.46746 1.47206 1.47735 1.48638 1.48932 1.49947 1.50234 1.51801 1.52729 1.53743 1.54107 1.55113 1.55241 1.55891 1.56474 1.57444 1.57966 1.58782 1.59159 1.59455 1.60790 1.61365 1.61636 1.62334 1.63236 1.63628 1.63907 1.65109 1.65241 1.65545 1.66607 1.67187 1.68657 1.69096 1.69979 1.70604 1.71456 1.71935 1.72174 1.72455 1.73042 1.74132 1.75915 1.76332 1.76829 1.77759 1.78239 1.78749 1.79208 1.79942 1.81996 1.83075 1.83597 1.85746 1.86074 1.87575 1.87949 1.88626 1.89991 1.90204 1.92044 1.92360 1.93821 1.95001 1.95562 1.95979 1.97804 1.97930 1.98684 2.01508 2.01839 2.02681 2.03723 2.04044 2.05448 2.06423 2.09099 2.09504 2.10181 2.11259 2.13366 2.13548 2.15398 2.15588 2.17016 2.17444 2.17978 2.20284 2.20783 2.21760 2.23093 2.24587 2.25298 2.26182 2.28887 2.30460 2.32239 2.32656 2.33376 2.36513 2.37958 2.38361 2.39190 2.42942 2.43738 2.45231 2.48443 2.48587 2.49218 2.49815 2.52859 2.53319 2.53885 2.54778 2.56962 2.57255 2.57965 2.60862 2.62660 2.63840 2.64988 2.65620 2.66233 2.67179 2.67909 2.68464 2.68710 2.69617 2.70263 2.70930 2.72657 2.73047 2.73582 2.74423 2.74975 2.76054 2.77257 2.77536 2.78981 2.79797 2.80530 2.81342 2.81797 2.83501 2.83995 2.85274 2.85683 2.86570 2.87539 2.88099 2.89308 2.89963 2.90797 2.91463 2.92180 2.92492 2.93101 2.93859 2.94274 2.95800 2.96201 2.97068 2.98457 2.99753 3.02108 3.02727 3.03373 3.06805 3.08134 3.09166 3.10716 3.11643 3.13966 3.15873 3.17098 3.18684 3.20617 3.24894 3.25620 3.26784 3.29296 3.32495 3.33661 3.35998 3.36448 3.36867 3.37945 3.39782 3.40412 3.41892 3.46085 3.48193 3.49436 3.51656 3.53344 3.54469 3.55151 3.57863 3.58454 3.61377 3.66993 3.71841 3.73286 3.75569 3.77253 3.80117 3.80976 3.82754 3.83369 3.84277 3.86451 3.87332 3.90146 3.93953 3.94379 3.96830 3.98296 4.00258 4.03226 4.07319 4.11935 4.12531 4.14356 4.15098 4.16516 4.19500 4.21584 4.22066 4.26418 4.29624 4.46423 4.85362 4.86615 4.88376 4.99644 5.02819 5.06732 5.07841 5.09077 5.09347 5.10946 5.23058 5.27198 5.30599 5.39029 5.75610 5.76003 5.80604 5.81597 6.35816 6.49349 6.78334 23.55995 23.56355 23.66529 23.81768 23.82040 23.85102 23.86280 23.89173 23.90817 23.91223 23.91477 23.92441 23.93454 23.93847 24.01828 24.08203 24.15932 24.19848 25.13397 35.56285 35.59055 49.93538 50.01033 50.01729 50.07423 66.81102 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 -0.139635 -0.240307 -0.258802 -0.132623 -0.323538 0.535476 0.290118 0.685264 0.562243 -0.633767 -0.641998 -0.314791 -0.307772 -0.191644 -0.084360 -0.441304 -0.140507 -0.295957 -0.096787 -0.145849 0.316698 0.135807 -0.202167 -1.137901 1.632289 -1.037234 0.183265 0.183142 0.183334 0.179826 0.157656 0.154802 0.159462 0.154714 0.136199 0.144619 0.194092 0.183047 0.202759 0.232324 0.159806 -0.00000 -4.1894 -1.2313 -0.6268 4.4113 -139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039 8.3380 -0.8701 -7.4679 13.7339 -0.9225 -7.8039 -246.9726 15.9073 15.1863 1.3681 60.5325 -16.0967 15.1451 -10.3309 -1.3545 -4.1153 -11157.7314 -2106.3490 -1106.4075 498.7564 4.6773 37.4100 17.0228 2.0101 -85.3474 -2236.6041 -2006.4782 -498.2560 -31.8578 -5.1660 8.3858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6285405 RMSD=5.691e-10 Dipole=1.6417505,0.4884839,-0.2796445 Quadrupole=5.9601422,0.245937,-6.2060792,10.3206725,-0.0099642,5.4465917 PG=C01 [X(C19H15F1N2O4)] 0 0.6197864564 -2.9320654349 0.3275629668 0 2.0580355966 -0.9185960275 2.0773732776 0 1.4821970221 0.5890968948 -2.2206326623 0 -3.9644336007 -1.8108797839 0.1988905967 0 -5.6069935578 1.2114668933 -0.6835726456 0 1.3813266116 -0.2966254068 -0.0660806004 0 -3.3802768738 0.8603862873 -0.2688024979 0 3.6208775671 0.0158385664 0.4596811402 0 3.4509145949 0.462732094 -0.7915174136 0 4.9099481531 0.0359801732 1.2101392357 0 4.5278220125 1.0335369721 -1.6524404589 0 5.9197370594 0.9463113139 0.4842898651 0 5.9053771727 0.7168016461 -1.0379855817 0 2.3101403769 -0.476960611 0.9851603486 0 2.0177145773 0.2908378529 -1.1803753506 0 0.0184077333 -0.6711738166 -0.0150076637 0 -0.9866410301 0.2800206434 -0.1876532421 0 -2.3296826281 -0.0831749931 -0.1412916464 0 -0.3423786108 -1.9970741454 0.2010686791 0 -2.6585106475 -1.4289907103 0.0932938344 0 -1.6688721608 -2.3865764591 0.2661472972 0 -4.6726198693 0.4508537525 -0.5132540855 0 -4.8588611734 -1.0557200112 -0.6189402139 0 -3.1043725627 2.3036145509 -0.2213861069 0 -2.5789084124 2.7444846529 1.0684137504 0 -2.1411189945 3.1108060007 2.1247846065 0 4.7386822871 0.3652815512 2.239362398 0 5.2944867465 -0.9890467312 1.2858491487 0 4.4425545374 0.6397971395 -2.669677153 0 4.380916232 2.1176454089 -1.7392717029 0 5.6677619038 1.9931626298 0.6904412715 0 6.9236373507 0.778505077 0.882446181 0 6.1543014152 -0.3307233703 -1.2438091481 0 6.6750096243 1.3253261716 -1.5195523812 0 -0.6895979007 1.3068410626 -0.3387076875 0 -1.9350366178 -3.4203237983 0.4394484276 0 -5.867852141 -1.295421319 -0.2930023009 0 -4.7424621131 -1.345600918 -1.6725265222 0 -2.4114229356 2.568127039 -1.0271719992 0 -4.0523544412 2.8002705248 -0.431943549 0 -1.7597862643 3.4302371154 3.0642012575 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 geom=checkguess=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:.6198,-2.9321,.3276;2.058,-.9186,2.0774;1.4822,.5891,-2.2206;-3.9644,-1.8109,.1989;-5.607,1.2115,-.6836;1.3813,-.2966,-.0661;-3.3803,.8604,-.2688;3.6209,.0158,.4597;3.4509,.4627,-.7915;4.9099,.036,1.2101;4.5278,1.0335,-1.6524;5.9197,.9463,.4843;5.9054,.7168,-1.038;2.3101,-.477,.9852;2.0177,.2908,-1.1804;.0184,-.6712,-.015;-.9866,.28,-.1877;-2.3297,-.0832,-.1413;-.3424,-1.9971,.2011;-2.6585,-1.429,.0933;-1.6689,-2.3866,.2661;-4.6726,.4509,-.5133;-4.8589,-1.0557,-.6189;-3.1044,2.3036,-.2214;-2.5789,2.7445,1.0684;-2.1411,3.1108,2.1248;4.7387,.3653,2.2394;5.2945,-.989,1.2858;4.4426,.6398,-2.6697;4.3809,2.1176,-1.7393;5.6678,1.9932,.6904;6.9236,.7785,.8824;6.1543,-.3307,-1.2438;6.675,1.3253,-1.5196;-.6896,1.3068,-.3387;-1.935,-3.4203,.4394;-5.8679,-1.2954,-.293;-4.7425,-1.3456,-1.6725;-2.4114,2.5681,-1.0272;-4.0524,2.8003,-.4319;-1.7598,3.4302,3.0642; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 2271.2975581054 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 -0.0435027537 0.000000 3.030587 0.000000 4.431212 4.591033 0.000000 4.721090 6.371421 6.424933 0.000000 7.547453 8.420966 7.280558 3.551243 0.000000 2.771361 2.332204 2.331689 5.562403 7.175811 0.000000 5.544263 6.184219 5.246608 2.774101 2.292064 4.904349 0.000000 4.208817 2.435687 3.476588 7.806527 9.374975 2.321561 7.089437 0.000000 4.559855 3.475444 2.436019 7.819054 9.089442 2.320792 6.862692 1.339440 0.000000 5.290909 3.129971 4.881149 9.120755 10.750534 3.767032 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0.4308698 0.1111229 0.1017096 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= 1.32D-06 NBF= 662 NBsUse= 658 1.00D-06 EigRej= 9.46D-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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.62854054399 -1243.62854054407 -0.000000000085 -1243.62854054395 0.000000000125 -1243.62854054 3 1.238801583937e+03 -7.447636553255e+03 2.693952373422e+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 3.0321 408.90 0.0001 0.000 92 93 0.69656 -1243.51711196 2 Singlet-A 3.6575 338.99 0.0001 0.000 88 93 0.22407 89 93 0.61905 90 93 -0.11952 91 93 -0.19331 3 Singlet-A 3.7596 329.78 0.0004 0.000 89 93 0.18663 90 93 -0.16728 91 93 0.65417 4 Singlet-A 4.2843 289.39 0.0077 0.000 85 93 0.32642 88 93 0.36376 90 93 0.47435 91 93 0.11958 5 Singlet-A 4.3593 284.41 0.0024 0.000 84 93 -0.11976 85 93 0.60907 88 93 -0.18080 90 93 -0.23604 91 93 -0.12161 6 Singlet-A 4.5747 271.02 0.1032 0.000 91 95 -0.27111 92 94 0.63872 7 Singlet-A 4.5849 270.42 0.0041 0.000 88 93 0.50195 89 93 -0.26399 90 93 -0.40824 8 Singlet-A 4.8004 258.28 0.0468 0.000 92 95 0.68179 9 Singlet-A 4.9124 252.39 0.0029 0.000 87 93 0.69410 10 Singlet-A 5.1562 240.46 0.0144 0.000 84 93 0.23641 86 93 0.65407 PT18052.600S Thu Mar 9 15:48:17 2023 -24.70349 -19.18096 -19.13585 -19.13394 -19.12006 -14.38838 -14.37768 -10.30890 -10.30678 -10.30266 -10.27930 -10.26420 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1.39239 1.40104 1.41241 1.42568 1.45572 1.45821 1.46746 1.47206 1.47735 1.48638 1.48932 1.49947 1.50234 1.51801 1.52729 1.53743 1.54107 1.55113 1.55241 1.55891 1.56474 1.57444 1.57966 1.58782 1.59159 1.59455 1.60790 1.61365 1.61636 1.62334 1.63236 1.63628 1.63907 1.65109 1.65241 1.65545 1.66607 1.67187 1.68657 1.69096 1.69979 1.70604 1.71456 1.71935 1.72174 1.72455 1.73042 1.74132 1.75915 1.76332 1.76829 1.77759 1.78239 1.78749 1.79208 1.79942 1.81996 1.83075 1.83597 1.85746 1.86074 1.87575 1.87949 1.88626 1.89991 1.90204 1.92044 1.92360 1.93821 1.95001 1.95562 1.95979 1.97804 1.97930 1.98684 2.01508 2.01839 2.02681 2.03723 2.04044 2.05448 2.06423 2.09099 2.09504 2.10181 2.11259 2.13366 2.13548 2.15398 2.15588 2.17016 2.17444 2.17978 2.20284 2.20783 2.21760 2.23093 2.24587 2.25298 2.26182 2.28887 2.30460 2.32239 2.32656 2.33376 2.36513 2.37958 2.38361 2.39190 2.42942 2.43738 2.45231 2.48443 2.48587 2.49218 2.49815 2.52859 2.53319 2.53885 2.54778 2.56962 2.57255 2.57965 2.60862 2.62660 2.63840 2.64988 2.65620 2.66233 2.67179 2.67909 2.68464 2.68710 2.69617 2.70263 2.70930 2.72657 2.73047 2.73582 2.74423 2.74975 2.76054 2.77257 2.77536 2.78981 2.79797 2.80530 2.81342 2.81797 2.83501 2.83995 2.85274 2.85683 2.86570 2.87539 2.88099 2.89308 2.89963 2.90797 2.91463 2.92180 2.92492 2.93101 2.93859 2.94274 2.95800 2.96201 2.97068 2.98457 2.99753 3.02108 3.02727 3.03373 3.06805 3.08134 3.09166 3.10716 3.11643 3.13966 3.15873 3.17098 3.18684 3.20617 3.24894 3.25620 3.26784 3.29296 3.32495 3.33661 3.35998 3.36448 3.36867 3.37945 3.39782 3.40412 3.41892 3.46085 3.48193 3.49436 3.51656 3.53344 3.54469 3.55151 3.57863 3.58454 3.61377 3.66993 3.71841 3.73286 3.75569 3.77253 3.80117 3.80976 3.82754 3.83369 3.84277 3.86451 3.87332 3.90146 3.93953 3.94379 3.96830 3.98296 4.00258 4.03226 4.07319 4.11935 4.12531 4.14356 4.15098 4.16516 4.19500 4.21584 4.22066 4.26418 4.29624 4.46423 4.85362 4.86615 4.88376 4.99644 5.02819 5.06732 5.07841 5.09077 5.09347 5.10946 5.23058 5.27198 5.30599 5.39029 5.75610 5.76003 5.80604 5.81597 6.35816 6.49349 6.78334 23.55995 23.56355 23.66529 23.81768 23.82040 23.85102 23.86280 23.89173 23.90817 23.91223 23.91477 23.92441 23.93454 23.93847 24.01828 24.08203 24.15932 24.19848 25.13397 35.56285 35.59055 49.93538 50.01033 50.01729 50.07423 66.81102 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 -0.139635 -0.240307 -0.258802 -0.132623 -0.323538 0.535476 0.290118 0.685264 0.562243 -0.633767 -0.641998 -0.314791 -0.307772 -0.191644 -0.084360 -0.441304 -0.140507 -0.295957 -0.096787 -0.145849 0.316698 0.135807 -0.202167 -1.137901 1.632289 -1.037234 0.183265 0.183142 0.183334 0.179826 0.157656 0.154802 0.159462 0.154714 0.136199 0.144619 0.194092 0.183047 0.202759 0.232324 0.159806 -0.00000 -4.1894 -1.2313 -0.6268 4.4113 -139.5985 -148.8066 -155.4044 13.7339 -0.9225 -7.8039 8.3380 -0.8701 -7.4679 13.7339 -0.9225 -7.8039 -246.9726 15.9073 15.1863 1.3681 60.5325 -16.0967 15.1451 -10.3309 -1.3545 -4.1153 -11157.7314 -2106.3490 -1106.4075 498.7564 4.6773 37.4100 17.0228 2.0101 -85.3474 -2236.6041 -2006.4782 -498.2560 -31.8578 -5.1660 8.3858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 flumioxazinCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.6285405 RMSD=5.786e-10 PG=C01 [X(C19H15F1N2O4)] 0 0.6197864564 -2.9320654349 0.3275629668 0 2.0580355966 -0.9185960275 2.0773732776 0 1.4821970221 0.5890968948 -2.2206326623 0 -3.9644336007 -1.8108797839 0.1988905967 0 -5.6069935578 1.2114668933 -0.6835726456 0 1.3813266116 -0.2966254068 -0.0660806004 0 -3.3802768738 0.8603862873 -0.2688024979 0 3.6208775671 0.0158385664 0.4596811402 0 3.4509145949 0.462732094 -0.7915174136 0 4.9099481531 0.0359801732 1.2101392357 0 4.5278220125 1.0335369721 -1.6524404589 0 5.9197370594 0.9463113139 0.4842898651 0 5.9053771727 0.7168016461 -1.0379855817 0 2.3101403769 -0.476960611 0.9851603486 0 2.0177145773 0.2908378529 -1.1803753506 0 0.0184077333 -0.6711738166 -0.0150076637 0 -0.9866410301 0.2800206434 -0.1876532421 0 -2.3296826281 -0.0831749931 -0.1412916464 0 -0.3423786108 -1.9970741454 0.2010686791 0 -2.6585106475 -1.4289907103 0.0932938344 0 -1.6688721608 -2.3865764591 0.2661472972 0 -4.6726198693 0.4508537525 -0.5132540855 0 -4.8588611734 -1.0557200112 -0.6189402139 0 -3.1043725627 2.3036145509 -0.2213861069 0 -2.5789084124 2.7444846529 1.0684137504 0 -2.1411189945 3.1108060007 2.1247846065 0 4.7386822871 0.3652815512 2.239362398 0 5.2944867465 -0.9890467312 1.2858491487 0 4.4425545374 0.6397971395 -2.669677153 0 4.380916232 2.1176454089 -1.7392717029 0 5.6677619038 1.9931626298 0.6904412715 0 6.9236373507 0.778505077 0.882446181 0 6.1543014152 -0.3307233703 -1.2438091481 0 6.6750096243 1.3253261716 -1.5195523812 0 -0.6895979007 1.3068410626 -0.3387076875 0 -1.9350366178 -3.4203237983 0.4394484276 0 -5.867852141 -1.295421319 -0.2930023009 0 -4.7424621131 -1.345600918 -1.6725265222 0 -2.4114229356 2.568127039 -1.0271719992 0 -4.0523544412 2.8002705248 -0.431943549 0 -1.7597862643 3.4302371154 3.0642012575 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 geom=checkguess=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:.6198,-2.9321,.3276;2.058,-.9186,2.0774;1.4822,.5891,-2.2206;-3.9644,-1.8109,.1989;-5.607,1.2115,-.6836;1.3813,-.2966,-.0661;-3.3803,.8604,-.2688;3.6209,.0158,.4597;3.4509,.4627,-.7915;4.9099,.036,1.2101;4.5278,1.0335,-1.6524;5.9197,.9463,.4843;5.9054,.7168,-1.038;2.3101,-.477,.9852;2.0177,.2908,-1.1804;.0184,-.6712,-.015;-.9866,.28,-.1877;-2.3297,-.0832,-.1413;-.3424,-1.9971,.2011;-2.6585,-1.429,.0933;-1.6689,-2.3866,.2661;-4.6726,.4509,-.5133;-4.8589,-1.0557,-.6189;-3.1044,2.3036,-.2214;-2.5789,2.7445,1.0684;-2.1411,3.1108,2.1248;4.7387,.3653,2.2394;5.2945,-.989,1.2858;4.4426,.6398,-2.6697;4.3809,2.1176,-1.7393;5.6678,1.9932,.6904;6.9236,.7785,.8824;6.1543,-.3307,-1.2438;6.675,1.3253,-1.5196;-.6896,1.3068,-.3387;-1.935,-3.4203,.4394;-5.8679,-1.2954,-.293;-4.7425,-1.3456,-1.6725;-2.4114,2.5681,-1.0272;-4.0524,2.8003,-.4319;-1.7598,3.4302,3.0642; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/flumioxazin/gaussian/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flumioxazin CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 2271.2975581054 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 -0.0435027537 0.000000 3.030587 0.000000 4.431212 4.591033 0.000000 4.721090 6.371421 6.424933 0.000000 7.547453 8.420966 7.280558 3.551243 0.000000 2.771361 2.332204 2.331689 5.562403 7.175811 0.000000 5.544263 6.184219 5.246608 2.774101 2.292064 4.904349 0.000000 4.208817 2.435687 3.476588 7.806527 9.374975 2.321561 7.089437 0.000000 4.559855 3.475444 2.436019 7.819054 9.089442 2.320792 6.862692 1.339440 0.000000 5.290909 3.129971 4.881149 9.120755 10.750534 3.767032 8.461368 1.491743 2.513469 0.000000 5.909243 4.880797 3.129888 9.145301 10.182576 3.766471 8.030097 2.513825 1.492225 3.055405 0.000000 6.569311 4.574771 5.209220 10.265495 11.588776 4.737612 9.330852 2.480149 2.820748 1.541179 2.551598 0.000000 6.566310 5.213638 4.580337 10.263148 11.528442 4.736947 9.318564 2.820158 2.479856 2.551169 1.541277 1.539547 0.000000 3.052420 1.204794 3.478373 6.462804 8.265378 1.414328 5.978442 1.495664 2.311054 2.659459 3.762533 3.912258 4.294638 0.000000 3.822981 3.475238 1.207424 6.488890 7.696138 1.411296 5.503968 2.309879 1.494932 3.760921 2.659904 4.292614 3.913520 2.316155 0.000000 2.364454 2.932466 2.931850 4.148217 5.969628 1.414370 3.736462 3.697987 3.697406 5.091976 5.091369 6.139320 6.134278 2.508006 2.506148 0.000000 3.628161 3.979583 3.213051 3.659034 4.739323 2.440199 2.464326 4.660264 4.482180 6.064911 5.755232 6.970904 6.958000 3.580123 3.164138 1.394525 0.000000 4.127393 4.987231 4.393863 2.402727 3.565240 3.717904 1.417856 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0.4308698 0.1111229 0.1017096 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= 1.05D-06 NBF= 1149 NBsUse= 1143 1.00D-06 EigRej= 9.17D-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= 1271 1271 1271 1271 1271 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1243.63242628407 -1243.71366955438 -0.081243270316 -1243.71356065956 0.000108894826 -1243.71400708784 -0.000446428278 -1243.71413597328 -0.000128885439 -1243.71414263063 -0.000006657351 -1243.71414376311 -0.000001132481 -1243.71414385649 -0.000000093388 -1243.71414388856 -0.000000032069 -1243.71414388935 -0.000000000789 -1243.71414389001 -0.000000000653 -1243.71414388979 0.000000000219 -1243.71414389 12 1.238372812048e+03 -7.447756429038e+03 2.694415417749e+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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0.86872 0.87395 0.87841 0.88388 0.88955 0.89591 0.90095 0.90947 0.91581 0.91730 0.92553 0.93121 0.93387 0.94184 0.94566 0.94855 0.95440 0.95854 0.96852 0.97286 0.97703 0.98128 0.98768 0.98801 0.99183 1.00441 1.00968 1.02117 1.02529 1.02625 1.03843 1.04705 1.04887 1.05563 1.05840 1.06342 1.06801 1.07231 1.07408 1.07795 1.08394 1.08857 1.09497 1.09585 1.10622 1.11025 1.11590 1.11833 1.12478 1.12696 1.13178 1.14065 1.14193 1.14420 1.14848 1.15404 1.15730 1.16356 1.16535 1.16932 1.17107 1.17994 1.18261 1.18865 1.19421 1.19753 1.20217 1.20736 1.21122 1.21370 1.22123 1.22710 1.23466 1.23841 1.24241 1.24463 1.24897 1.25582 1.26023 1.27048 1.27290 1.27822 1.28501 1.28678 1.29520 1.29765 1.30139 1.30856 1.31883 1.32065 1.32461 1.32520 1.33546 1.33778 1.34339 1.34615 1.34844 1.35552 1.35905 1.36576 1.37011 1.37614 1.37809 1.38367 1.38503 1.39177 1.39676 1.40160 1.40407 1.40558 1.41138 1.41576 1.41787 1.42011 1.42921 1.43372 1.43775 1.44190 1.44733 1.45531 1.45717 1.46098 1.46285 1.46530 1.47200 1.48244 1.48511 1.48849 1.49132 1.49381 1.49560 1.50493 1.51120 1.51772 1.52070 1.52645 1.52841 1.52931 1.53804 1.54260 1.54479 1.54923 1.55127 1.55905 1.56077 1.56186 1.57213 1.57768 1.58375 1.58620 1.59056 1.59469 1.59829 1.60780 1.61322 1.62279 1.62457 1.63141 1.63829 1.64050 1.64346 1.65424 1.66495 1.67180 1.67520 1.68688 1.69963 1.70230 1.70483 1.71536 1.72404 1.72847 1.73134 1.74360 1.74678 1.75095 1.75806 1.76585 1.77232 1.78559 1.78842 1.79041 1.79380 1.79647 1.80828 1.80928 1.82233 1.82634 1.83872 1.85310 1.86152 1.86670 1.87695 1.88795 1.89879 1.90279 1.91064 1.91630 1.92029 1.92678 1.93702 1.93833 1.94293 1.94680 1.95548 1.96115 1.96693 1.98078 1.99314 2.00669 2.01226 2.01680 2.02166 2.02702 2.04096 2.04864 2.05591 2.06618 2.07163 2.08348 2.08662 2.09599 2.10799 2.11759 2.12204 2.12516 2.13114 2.14120 2.15247 2.16345 2.17298 2.18200 2.18509 2.19805 2.20709 2.20959 2.21604 2.22455 2.23971 2.25280 2.26021 2.26930 2.27671 2.28414 2.28909 2.29463 2.30287 2.30719 2.33046 2.33816 2.34266 2.35493 2.36797 2.37418 2.38682 2.40093 2.40934 2.41412 2.43245 2.43609 2.44881 2.45591 2.47053 2.49097 2.49224 2.50377 2.53411 2.53745 2.56112 2.56519 2.57711 2.59654 2.62167 2.62861 2.64579 2.66101 2.66877 2.68741 2.69396 2.69593 2.70679 2.72377 2.72991 2.74024 2.75018 2.75851 2.77011 2.77492 2.78306 2.79179 2.79631 2.80332 2.80811 2.81871 2.82491 2.82631 2.83035 2.83708 2.84319 2.85418 2.85684 2.85873 2.87464 2.87950 2.88729 2.89224 2.89741 2.90368 2.90919 2.92007 2.92393 2.93416 2.93778 2.94653 2.95677 2.95894 2.97001 2.97497 2.98735 2.98911 2.99345 2.99570 2.99971 3.00675 3.01040 3.01797 3.02306 3.03163 3.03894 3.04848 3.05428 3.05959 3.06334 3.06951 3.07771 3.08551 3.08718 3.09344 3.10264 3.10623 3.11150 3.12065 3.13165 3.13990 3.14708 3.15329 3.16036 3.16544 3.17885 3.18618 3.19188 3.19773 3.20244 3.20947 3.21218 3.21666 3.22407 3.22604 3.23312 3.23717 3.24507 3.25077 3.25356 3.25647 3.26779 3.27458 3.28155 3.28759 3.29846 3.30520 3.31239 3.31630 3.32192 3.32727 3.32851 3.34276 3.35275 3.35862 3.36682 3.37677 3.38384 3.39179 3.39389 3.39722 3.41130 3.42225 3.43338 3.43716 3.44002 3.45540 3.46040 3.47878 3.48400 3.49075 3.49933 3.50621 3.50940 3.52787 3.52932 3.54835 3.55278 3.56275 3.56969 3.58264 3.58400 3.60012 3.60838 3.62511 3.64419 3.65073 3.65996 3.67477 3.68705 3.69163 3.70295 3.71009 3.72004 3.72720 3.73296 3.73549 3.74379 3.75011 3.76535 3.78269 3.79047 3.80323 3.80797 3.82230 3.82929 3.83548 3.85335 3.87676 3.87752 3.88225 3.88574 3.89420 3.89687 3.91500 3.92169 3.92441 3.92852 3.93742 3.94711 3.95100 3.97598 3.99731 4.00905 4.01368 4.02906 4.03755 4.05008 4.05478 4.07065 4.07179 4.08420 4.09001 4.09687 4.10345 4.11879 4.13148 4.13931 4.14048 4.15893 4.16594 4.18909 4.19097 4.21292 4.21637 4.21865 4.22842 4.23682 4.25073 4.25926 4.26639 4.28584 4.29312 4.30621 4.31727 4.33160 4.33774 4.34539 4.35433 4.36801 4.37521 4.38243 4.39335 4.39659 4.40046 4.40514 4.41983 4.44043 4.44191 4.44615 4.45568 4.46593 4.47788 4.48234 4.49836 4.50526 4.51732 4.52495 4.53481 4.54312 4.55816 4.57026 4.57891 4.58358 4.59625 4.60217 4.60491 4.62482 4.64561 4.64770 4.65586 4.66999 4.67554 4.68133 4.69421 4.69683 4.70923 4.71526 4.71884 4.72808 4.74540 4.75131 4.76082 4.77509 4.77762 4.78748 4.79191 4.80899 4.82064 4.83417 4.83684 4.86030 4.88990 4.89726 4.92086 4.93412 4.94563 4.95886 4.98422 4.99582 5.01883 5.02042 5.07113 5.08722 5.10655 5.11554 5.11828 5.13313 5.15068 5.15191 5.15916 5.20151 5.22061 5.24552 5.27778 5.28604 5.34321 5.34846 5.35869 5.37756 5.40763 5.41354 5.42648 5.46041 5.48323 5.50814 5.52436 5.53924 5.54649 5.55091 5.57231 5.57859 5.59392 5.60048 5.61681 5.64641 5.66412 5.67384 5.68286 5.70366 5.70817 5.71873 5.72928 5.74741 5.77291 5.78087 5.78379 5.80535 5.80855 5.81288 5.85681 5.87071 5.87215 5.89985 5.90814 5.93914 5.94791 5.99057 6.00313 6.03025 6.05212 6.08592 6.20114 6.21584 6.25674 6.31519 6.34357 6.36354 6.39897 6.43525 6.48258 6.52556 6.60334 6.64242 6.66978 6.72921 6.74873 6.76370 6.76999 6.78703 6.80747 6.81503 6.86610 6.92262 6.94393 6.98368 7.00640 7.01303 7.02983 7.12203 7.13157 7.13594 7.15258 7.16197 7.16820 7.17657 7.18340 7.20542 7.21588 7.22627 7.27091 7.28774 7.30410 7.31126 7.31373 7.32283 7.33835 7.35464 7.36724 7.37719 7.38327 7.38576 7.39486 7.40037 7.40617 7.43335 7.43884 7.44267 7.45604 7.48336 7.51600 7.52140 7.53363 7.54314 7.55695 7.56918 7.57903 7.58030 7.59354 7.61501 7.61657 7.63587 7.64308 7.65209 7.68417 7.69361 7.70491 7.71667 7.73620 7.75884 7.76868 7.79695 7.80099 7.83226 7.83914 7.85637 7.89350 7.92162 7.94533 7.96451 7.97329 7.98704 8.01713 8.03742 8.07237 8.07741 8.09782 8.13472 8.14109 8.16085 8.18643 8.20212 8.23558 8.29003 8.32730 8.33358 8.33919 8.35927 8.39320 8.42661 8.44687 8.45936 8.49863 8.52918 8.53308 8.54689 8.55662 8.59128 8.69398 8.70858 8.84572 8.94688 9.09675 9.38350 10.54980 10.55400 10.60194 10.65890 10.87744 10.90004 11.32795 11.38495 11.41547 11.51655 14.39390 14.39843 14.41313 14.43795 14.44805 14.45615 14.47229 14.48558 14.58391 14.68044 14.68455 14.69160 14.83744 14.85020 14.87055 14.97688 15.06924 15.07675 15.08463 15.12332 19.36314 19.39644 19.40461 19.51220 19.76985 24.00924 24.17811 24.20825 24.35999 24.44082 24.44973 24.52931 24.62005 24.67676 24.97329 25.02484 25.11102 25.14180 25.21000 25.37536 25.44216 25.74876 25.80278 27.04093 36.11797 36.14452 50.25013 50.45948 50.47027 50.47909 67.05646 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 -0.549747 -0.764542 -0.776980 -0.774958 -0.781838 -0.638264 -0.774719 0.028454 -0.002776 0.080611 0.055932 -0.333776 -0.336316 0.615489 0.630384 0.322883 -0.060699 -0.122462 0.547264 0.304941 0.363730 0.840578 0.013051 -0.427836 0.251823 -0.266173 0.151050 0.169924 0.150778 0.167664 0.168193 0.132766 0.169283 0.132703 0.165309 0.158358 0.171597 0.174244 0.197346 0.211551 0.235178 -0.00000 -4.1469 -1.1024 -0.5817 4.3302 -139.1880 -148.1935 -154.9377 13.6605 -0.6391 -7.6553 8.2517 -0.7538 -7.4979 13.6605 -0.6391 -7.6553 -242.6943 17.5933 14.7906 1.6127 60.8482 -14.8932 15.5685 -9.7024 -1.2078 -3.5146 -11135.9306 -2100.2152 -1104.8217 494.3557 11.1096 36.6338 17.9301 1.6876 -83.1789 -2227.5737 -2003.7496 -497.7199 -31.0787 -4.7934 8.3436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.7141439 RMSD=5.935e-09 Dipole=1.6256843,0.4387241,-0.2589491 Quadrupole=5.896238,0.3177087,-6.2139467,10.2520467,-0.2156145,5.3283303 PG=C01 [X(C19H15F1N2O4)] 0 0.6197864564 -2.9320654349 0.3275629668 0 2.0580355966 -0.9185960275 2.0773732776 0 1.4821970221 0.5890968948 -2.2206326623 0 -3.9644336007 -1.8108797839 0.1988905967 0 -5.6069935578 1.2114668933 -0.6835726456 0 1.3813266116 -0.2966254068 -0.0660806004 0 -3.3802768738 0.8603862873 -0.2688024979 0 3.6208775671 0.0158385664 0.4596811402 0 3.4509145949 0.462732094 -0.7915174136 0 4.9099481531 0.0359801732 1.2101392357 0 4.5278220125 1.0335369721 -1.6524404589 0 5.9197370594 0.9463113139 0.4842898651 0 5.9053771727 0.7168016461 -1.0379855817 0 2.3101403769 -0.476960611 0.9851603486 0 2.0177145773 0.2908378529 -1.1803753506 0 0.0184077333 -0.6711738166 -0.0150076637 0 -0.9866410301 0.2800206434 -0.1876532421 0 -2.3296826281 -0.0831749931 -0.1412916464 0 -0.3423786108 -1.9970741454 0.2010686791 0 -2.6585106475 -1.4289907103 0.0932938344 0 -1.6688721608 -2.3865764591 0.2661472972 0 -4.6726198693 0.4508537525 -0.5132540855 0 -4.8588611734 -1.0557200112 -0.6189402139 0 -3.1043725627 2.3036145509 -0.2213861069 0 -2.5789084124 2.7444846529 1.0684137504 0 -2.1411189945 3.1108060007 2.1247846065 0 4.7386822871 0.3652815512 2.239362398 0 5.2944867465 -0.9890467312 1.2858491487 0 4.4425545374 0.6397971395 -2.669677153 0 4.380916232 2.1176454089 -1.7392717029 0 5.6677619038 1.9931626298 0.6904412715 0 6.9236373507 0.778505077 0.882446181 0 6.1543014152 -0.3307233703 -1.2438091481 0 6.6750096243 1.3253261716 -1.5195523812 0 -0.6895979007 1.3068410626 -0.3387076875 0 -1.9350366178 -3.4203237983 0.4394484276 0 -5.867852141 -1.295421319 -0.2930023009 0 -4.7424621131 -1.345600918 -1.6725265222 0 -2.4114229356 2.568127039 -1.0271719992 0 -4.0523544412 2.8002705248 -0.431943549 0 -1.7597862643 3.4302371154 3.0642012575