Gaussian 16 GINC-ESTREMERA APULGAR Optimization Triflumezopyrim CONF3 gas EM64L-G16RevC.01 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C20H13F3N4O2)] C1[X(C20H13F3N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 385.2348095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2969,-.3336,-2.4616;5.5716,1.3364,-1.989;5.8346,-.5367,-.97;-.6448,1.9656,1.0626;1.2732,-2.3072,.6109;-1.9224,.0939,1.0814;-.994,-2.012,.7764;-5.9985,1.2977,-1.0534;-4.0206,1.7468,-2.2651;-2.0865,-1.2291,.9377;.487,-.0843,.8231;-3.0825,.9526,1.2865;-.6435,.7523,.9922;.4042,-1.4733,.7324;1.8198,.5413,.7255;-3.3517,-1.85,.95;-1.1018,-3.3557,.6373;-3.8853,1.1787,.0384;2.7001,.1644,-.2873;-3.4564,-3.2056,.807;2.2331,1.5142,1.6317;-2.3061,-3.9851,.6485;3.9543,.7432,-.3912;3.4883,2.0915,1.5278;4.3567,1.7112,.5207;-5.268,1.0834,.0289;-3.3037,1.5349,-1.1744;4.9087,.3013,-1.4563;-5.333,1.6154,-2.1511;-2.6908,1.9007,1.6499;-3.708,.5419,2.0822;-4.2431,-1.2553,1.0519;-.1559,-3.862,.5194;2.3921,-.5834,-1.0029;-4.4346,-3.6666,.8118;1.5724,1.8243,2.4284;-2.3544,-5.0566,.5312;3.7912,2.846,2.2411;5.3331,2.1714,.4484;-5.8111,.8239,.9353;-2.2299,1.6598,-1.2669;-5.9199,1.7885,-3.0457; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5529902/Gau-1679872.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5529902/" chk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF3/opt- #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 Triflumezopyrim CONF3 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 0 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 -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 -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 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3372 1.3396 1.3402 1.2153 1.2105 1.3409 1.4577 1.4412 1.3537 1.4991 1.3551 1.3232 1.3224 1.3222 1.3238 1.4093 1.4166 1.3943 1.4756 1.5012 1.0883 1.0923 1.3939 1.3923 1.3672 1.0765 1.3589 1.0793 1.386 1.3914 1.3852 1.0799 1.3985 1.0814 1.3855 1.0805 1.079 1.3894 1.4969 1.3831 1.0816 1.0818 1.0881 1.085 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 119.9249 123.5556 116.4724 123.2555 121.4359 115.3082 116.1029 116.7773 118.9897 122.9298 118.0803 123.2777 118.5737 118.1464 113.4117 105.8877 109.6815 109.8087 110.8588 106.877 116.8455 126.6814 116.4719 115.1455 130.5516 114.298 120.256 121.4275 118.3165 120.3097 120.0553 119.623 121.9268 113.9966 124.0766 121.928 122.6664 115.3801 120.8867 119.2479 119.8633 120.0986 119.4376 120.4628 120.7533 119.9222 119.3243 118.1477 119.9145 121.9369 120.2743 120.4829 119.2099 120.5845 119.6674 119.7481 119.1843 120.9224 119.8924 123.0373 116.3889 120.5738 122.2333 116.6075 121.1577 107.1182 106.9771 112.5453 106.5888 111.7396 111.5256 126.4611 116.8056 116.733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -178.6233 1.2145 3.9642 -176.198 -75.1331 164.3904 49.4051 102.4582 -18.0184 -133.0036 175.7506 -3.8831 -1.7442 178.622 -0.7704 179.3839 179.4813 -0.3645 178.4888 -2.2287 -1.7487 177.5338 0.1937 -179.8204 -179.5735 0.4124 -0.0424 179.8615 -0.5142 179.701 0.5613 -178.9983 0.2576 -179.9575 -179.5955 1.6696 0.2438 -178.4911 -179.066 0.5265 0.3704 179.9629 -178.6353 2.2195 1.926 -177.2192 -132.1984 47.8538 47.2673 -132.6806 134.1247 -47.7997 -107.6442 70.4314 10.2258 -171.6986 179.9961 0.5171 -0.0545 -179.5335 179.9305 0.0944 -0.0183 -179.8544 0.0467 -179.592 178.7871 -0.8517 0.1067 179.7624 -179.8777 -0.2221 178.9627 -0.9373 0.7556 -179.1444 -179.2171 0.3228 -1.0248 178.5151 0.1891 178.0859 179.6649 -2.4382 -0.2211 -179.8694 179.4139 -0.2344 -0.0435 179.9782 179.7935 -0.1848 -0.2475 -179.8896 -178.1709 2.1869 19.39 139.9632 -100.8483 -162.6909 -42.1177 77.0708 0.1757 179.8216 -179.8461 -0.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 716 A 1148 745 2671.7734334756 42 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= 716 RedAO= T EigKep= 1.17D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 8.28D-07 NBFU= 712 Berny optimization. local minimum Step number 18 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00239 0.00510 0.00963 0.01095 0.01292 0.01542 0.01608 0.01690 0.01744 0.01808 0.01943 0.02071 0.02171 0.02213 0.02228 0.02232 0.02242 0.02254 0.02261 0.02277 0.02278 0.02285 0.02305 0.02320 0.02382 0.02393 0.02422 0.02429 0.02491 0.02604 0.02683 0.02711 0.02794 0.04015 0.05730 0.06512 0.10160 0.10601 0.10792 0.13360 0.15115 0.15676 0.15907 0.15998 0.16000 0.16003 0.16007 0.16023 0.16033 0.16054 0.16127 0.20973 0.21448 0.21981 0.22321 0.22700 0.22889 0.23146 0.23426 0.23567 0.23848 0.24357 0.24512 0.24530 0.24836 0.24939 0.25001 0.25005 0.25064 0.25186 0.25330 0.27669 0.31866 0.32521 0.32868 0.33361 0.34552 0.34762 0.35014 0.35196 0.35487 0.35554 0.35599 0.35790 0.35814 0.35849 0.36035 0.36123 0.36466 0.36646 0.36915 0.37656 0.40695 0.42567 0.43143 0.43668 0.44150 0.44690 0.46623 0.46797 0.47037 0.47219 0.48136 0.48474 0.49000 0.49655 0.51850 0.53603 0.54228 0.55788 0.56880 0.56995 0.57163 0.59003 0.61032 0.61566 0.64497 0.97053 0.99564 -2.19153302e-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 R45 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 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 2.55811 2.56173 2.57007 2.31633 2.30190 2.55368 2.78785 2.75522 2.58399 2.87797 2.57945 2.52357 2.52139 2.52062 2.52558 2.67374 2.69573 2.65432 2.80477 2.85269 2.05777 2.06260 2.64933 2.65260 2.59848 2.03540 2.58212 2.04276 2.63071 2.64399 2.62979 2.04111 2.65533 2.04743 2.62942 2.04250 2.04269 2.63507 2.83934 2.62893 2.04817 2.04580 2.05826 2.05213 2.05130 2.10183 2.15867 2.02146 2.15462 2.11512 2.01344 2.02213 2.03185 2.06589 2.15470 2.06259 2.14009 2.07560 2.06737 1.97911 1.83549 1.90546 1.91478 1.93968 1.88438 2.02908 2.21075 2.04335 2.00534 2.27886 1.99891 2.10574 2.11601 2.06144 2.10026 2.08663 2.09608 2.12655 1.97695 2.17968 2.13347 2.12835 2.02120 2.10383 2.09596 2.08339 2.09584 2.08569 2.10164 2.11172 2.08614 2.08524 2.06586 2.09063 2.12666 2.11143 2.08327 2.08747 2.10435 2.08767 2.09116 2.07355 2.09889 2.11071 2.14576 2.02977 2.10765 2.13326 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0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00010 0.00005 -0.00002 0.00014 0.00008 0.00013 0.00000 0.00005 0.00001 -0.00019 0.00009 -0.00011 0.00018 0.00017 0.00016 0.00014 0.00018 0.00017 -0.00008 -0.00011 0.00012 0.00009 0.00008 0.00005 -0.00012 -0.00015 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00005 0.00002 0.00008 0.00005 -0.00003 0.00002 -0.00004 0.00000 -0.00035 -0.00036 -0.00039 -0.00034 -0.00035 -0.00038 0.00003 -0.00002 0.00006 0.00001 2.55811 2.56174 2.57008 2.31634 2.30190 2.55369 2.78783 2.75521 2.58399 2.87797 2.57945 2.52357 2.52140 2.52062 2.52558 2.67373 2.69571 2.65432 2.80478 2.85269 2.05777 2.06261 2.64933 2.65258 2.59849 2.03541 2.58212 2.04276 2.63072 2.64398 2.62979 2.04110 2.65533 2.04743 2.62943 2.04251 2.04269 2.63507 2.83933 2.62893 2.04817 2.04580 2.05826 2.05213 2.05130 2.10182 2.15865 2.02149 2.15462 2.11512 2.01344 2.02211 2.03184 2.06589 2.15470 2.06260 2.14011 2.07549 2.06746 1.97912 1.83548 1.90545 1.91476 1.93968 1.88441 2.02912 2.21071 2.04335 2.00529 2.27894 1.99889 2.10579 2.11592 2.06147 2.10025 2.08662 2.09609 2.12655 1.97694 2.17970 2.13345 2.12836 2.02121 2.10381 2.09597 2.08340 2.09584 2.08569 2.10164 2.11172 2.08611 2.08527 2.06586 2.09063 2.12666 2.11144 2.08330 2.08744 2.10433 2.08769 2.09116 2.07356 2.09888 2.11071 2.14576 2.02977 2.10765 2.13326 2.04582 2.10408 1.86731 1.85662 1.96501 1.85441 1.95933 1.95377 2.21209 2.03578 2.03531 -3.10204 0.04104 0.09515 -3.04496 -1.37936 2.81179 0.79356 1.71084 -0.38119 -2.39942 3.02849 -0.10956 -0.05984 3.08529 -0.01946 3.12072 3.12461 -0.01840 3.11629 -0.03676 -0.02764 3.10249 0.00783 -3.13509 -3.13147 0.00879 -0.00139 3.13703 -0.00803 3.13544 0.00664 -3.12566 0.00544 -3.13803 -3.12768 0.03645 0.01540 -3.10366 -3.09153 0.04611 0.03250 -3.11305 -3.13536 0.01992 0.02372 -3.10418 -2.45450 0.69072 0.67026 -2.46770 2.23794 -0.92419 -1.99899 1.12206 0.08366 -3.07846 3.13762 -0.00490 -0.00749 3.13317 3.13772 -0.01835 -0.00034 3.12678 -0.00188 -3.13592 3.11704 -0.01699 0.00615 3.13905 -3.13395 -0.00105 3.13411 -0.00417 0.01188 -3.12640 -3.13690 -0.00490 -0.01460 3.11740 0.01139 3.10466 -3.12928 -0.03601 -0.00888 -3.14159 3.12509 -0.00763 0.00446 3.14139 -3.12266 0.01427 -0.00714 -3.14014 -3.10030 0.04989 0.53128 2.63985 -1.55943 -2.65796 -0.54939 1.53452 -0.00074 3.13220 -3.13766 -0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.001376 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.554428e-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 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3537 1.3556 1.36 1.2258 1.2181 1.3513 1.4753 1.458 1.3674 1.523 1.365 1.3354 1.3343 1.3339 1.3365 1.4149 1.4265 1.4046 1.4842 1.5096 1.0889 1.0915 1.402 1.4037 1.3751 1.0771 1.3664 1.081 1.3921 1.3991 1.3916 1.0801 1.4051 1.0835 1.3914 1.0808 1.0809 1.3944 1.5025 1.3912 1.0838 1.0826 1.0892 1.0859 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.426 123.6824 115.8212 123.4506 121.1874 115.3618 115.8592 116.4166 118.3668 123.4554 118.1777 122.6181 118.9229 118.4515 113.3948 105.1659 109.175 109.7089 111.1353 107.967 116.2577 126.6665 117.0754 114.8975 130.5692 114.5292 120.6498 121.2383 118.1116 120.3358 119.5553 120.0963 121.8426 113.2707 124.8866 122.2387 121.9457 115.806 120.5408 120.0896 119.3695 120.0825 119.5012 120.4149 120.9926 119.527 119.4752 118.3651 119.7843 121.8487 120.9763 119.3628 119.6034 120.5701 119.6145 119.8148 118.8057 120.2576 120.9349 122.9432 116.2971 120.7594 122.2266 117.2163 120.555 106.989 106.3755 112.5859 106.2511 112.2624 111.9421 126.7426 116.6421 116.6152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 -177.7431 2.3456 5.437 -174.4743 -79.0206 161.1132 45.4785 98.0399 -21.8264 -137.461 173.5272 -6.2622 -3.4266 176.784 -1.113 178.8031 179.029 -1.0549 178.5568 -2.0977 -1.5776 177.7679 0.4486 -179.6283 -179.4203 0.5028 -0.0796 179.7371 -0.4593 179.6462 0.3811 -179.0872 0.3101 -179.7954 -179.205 2.086 0.8836 -177.8255 -177.1257 2.6389 1.8632 -178.3722 -179.6475 1.134 1.3591 -177.8594 -140.6331 39.5862 38.3982 -141.3825 128.2139 -52.9619 -114.5429 64.2813 4.783 -176.3928 179.7769 -0.2747 -0.4357 179.5127 179.7738 -1.0542 -0.0123 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0458385743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2348095999997 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7.157418 7.235261 7.149490 6.659760 6.787200 8.126899 6.407354 5.885663 4.896209 0.000000 2.465695 3.920163 3.275033 4.629148 2.434476 4.973493 4.102952 8.812292 7.253473 5.022673 2.721740 6.309962 3.987889 2.729767 2.156508 6.302671 4.731864 6.832999 1.080110 6.728762 3.392024 6.043526 2.139539 3.861069 3.395647 8.095026 6.386685 2.683771 8.377468 6.421218 7.068284 7.107551 4.328355 0.000000 10.028284 11.691608 10.776731 6.834534 5.913825 4.559415 3.838571 5.651642 6.542117 3.400686 6.141806 4.893076 5.865373 5.357647 7.602469 2.128837 3.367455 5.078600 8.238821 1.083453 8.560945 2.165582 9.627931 9.904787 10.396961 4.948182 5.941857 10.460836 6.357660 5.937073 4.467755 2.448785 4.315483 7.784122 0.000000 6.014928 6.014134 5.970597 2.428855 4.673062 4.076859 4.981983 8.138401 6.942178 5.021819 2.726035 4.757576 2.763728 3.977609 2.152677 6.354798 6.219460 5.785219 3.388733 7.371673 1.080845 7.320581 3.851531 2.141099 3.390422 7.121576 5.735292 5.353516 7.989618 4.156986 5.416887 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9.404080 10.261558 8.219474 4.284617 11.472039 4.288595 10.635645 2.486607 0.000000 10.878729 12.029959 11.855995 5.306290 7.734360 3.940647 5.548205 2.063596 3.807915 4.200675 6.369743 2.775460 5.172187 6.612509 7.659994 3.567493 6.253296 2.162232 8.705423 4.603361 8.080184 5.896783 9.935061 9.398049 10.261228 1.089184 3.371176 11.108951 3.240274 3.466464 2.432924 2.539900 7.304911 8.686935 4.635372 7.514338 6.771425 9.861461 11.287504 0.000000 7.266165 8.210054 8.536707 2.583305 5.779594 2.899789 4.581690 3.816416 2.069629 3.817783 3.881694 2.771596 2.844838 4.692681 4.634872 4.526736 5.743274 2.163712 5.423534 5.708859 5.089475 6.254579 6.432491 6.162058 6.772564 3.365693 1.085940 7.516634 3.249284 2.868780 3.823593 4.419817 6.410349 5.521434 6.417582 4.897377 7.267215 6.739282 7.708133 4.298209 0.000000 10.693797 11.889446 12.275480 6.551843 9.114601 6.013252 7.397106 2.063368 2.065034 6.385305 7.708965 5.269661 6.676341 8.105356 8.663012 6.137090 8.105115 3.760095 9.304463 6.983712 9.211078 7.953310 10.350977 10.274377 10.814445 3.239444 3.244303 11.233974 1.085503 5.726106 5.754451 5.523869 8.963814 9.150859 7.098459 8.957426 8.740748 10.817992 11.712306 4.117281 4.125216 0.000000 C20H13F3N4O2 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6616,.0868,-2.2421;-6.0836,-1.2121,-1.2255;-5.8986,.8709,-.6374;.6066,-1.7085,1.3627;-1.2695,2.423,.0023;1.9224,.1112,.9541;1.0203,2.1185,.1738;5.8203,-1.7984,-1.0087;3.7471,-2.6657,-1.8147;2.117,1.3647,.4881;-.5215,.2772,.7222;3.0709,-.7239,1.354;.6142,-.5274,1.0349;-.4104,1.6116,.2981;-1.8758,-.3212,.8266;3.3971,1.9391,.3059;1.1496,3.3983,-.2829;3.7909,-1.3522,.1853;-2.8634,-.0245,-.1232;3.5204,3.2278,-.1577;-2.2075,-1.1931,1.8755;2.3729,3.9819,-.4558;-4.131,-.5904,-.0258;-3.4801,-1.7475,1.9709;-4.4535,-1.4523,1.0219;5.1681,-1.2415,.015;3.1159,-2.1038,-.7827;-5.1837,-.2171,-1.0307;5.0693,-2.4806,-1.8752;2.6498,-1.5029,1.9877;3.7534,-.1275,1.9621;4.2768,1.3531,.5129;.2019,3.8773,-.4854;-2.6451,.6487,-.9392;4.5074,3.6524,-.2973;-1.4595,-1.4483,2.6128;2.4366,4.997,-.8217;-3.712,-2.4183,2.7901;-5.4429,-1.8871,1.0856;5.7749,-.6865,.7292;2.0433,-2.2587,-.7125;5.5858,-2.9337,-2.7156; 0.2836618 0.0871687 0.0766023 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.63D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 3.40112357e+00 1.81415284e+00 9.44577734e-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 42 9 9 9 8 8 7 7 7 7 6 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 -0.006205608 -0.007199400 -0.010999423 0.008271819 0.011735847 -0.006255649 0.011731887 -0.010443509 0.005268505 0.000874979 0.016942668 0.000805284 0.013054654 -0.009229596 -0.001892335 -0.001523580 0.001264136 0.001386811 0.003059742 -0.001464559 -0.000472350 -0.012942311 -0.001269634 0.000796135 0.005990164 0.003273045 -0.011406542 -0.008568920 -0.001798159 0.001013820 0.002914306 0.001848472 0.000008937 -0.005086481 0.004234059 0.005135180 0.002920119 -0.006731656 -0.000301204 -0.002949196 0.005351330 -0.000065112 -0.000652517 -0.000284023 0.000142694 -0.004893290 0.002973270 0.000549620 0.003462425 -0.008270439 -0.000964047 0.000471554 0.001344285 0.001770599 -0.001637634 -0.004490599 -0.004725757 -0.004762741 -0.004086372 -0.000107763 -0.002613273 0.002090673 0.005035051 -0.002200825 -0.004775392 -0.000416322 -0.001313221 0.000427508 0.000634163 0.001053364 0.003454607 0.003842872 0.005503439 0.003118588 0.000158815 -0.000671221 -0.002255408 0.009498803 0.009292226 -0.000105829 0.003605270 -0.009630179 0.003962767 0.007410912 -0.005796718 0.001909913 -0.009010967 0.001648140 0.000645875 -0.000667409 -0.000139395 -0.000692480 0.000025379 0.000303351 0.000468233 0.000103640 0.001477540 0.000944402 0.000024159 0.000841796 -0.001189730 -0.000525300 -0.001399601 -0.000765980 0.000046721 -0.001850928 0.000376955 0.000016302 -0.000023684 -0.001374797 -0.000128219 0.000505329 0.001144208 0.001116484 0.001256211 -0.000396458 -0.001465754 -0.000401373 -0.000448899 0.001091426 0.001488995 -0.000384983 0.001169002 -0.000859346 0.000147064 -0.001252430 0.016942668 0.004665087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.38983210132 -1439.38983583378 -0.000003732465 -1439.38983575425 0.000000079533 -1439.38983589750 -0.000000143251 -1439.38983590126 -0.000000003758 -1439.38983590183 -0.000000000570 -1439.38983590197 -0.000000000143 -1439.38983590183 0.000000000141 -1439.38983590191 -0.000000000084 -1439.38983590 9 1.433987571512e+03 -8.673217659541e+03 3.147165391366e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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) PT86790.300S Fri Nov 3 13:45:03 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 F F F O O N N N N C 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 -0.135686 -0.101447 -0.062816 -0.258886 -0.278028 0.275561 0.077913 -0.048987 -0.061672 -0.044749 0.947934 -0.829939 -1.010290 -0.846508 1.514455 0.174757 0.411290 0.825924 -0.711735 -0.431167 -0.205991 -0.330341 -0.798813 -0.407228 -0.162181 -0.394751 -0.146738 0.968732 0.011056 0.246347 0.171128 0.142486 0.201959 0.145496 0.153161 0.127358 0.152021 0.125128 0.137498 0.130491 0.178508 0.148750 -0.00000 -24.70187 -24.70177 -24.69654 -19.11319 -19.10928 -14.44126 -14.41144 -14.34410 -14.34157 -10.41837 -10.33165 -10.30234 -10.30183 -10.27338 -10.26064 -10.25755 -10.25274 -10.25164 -10.24584 -10.24367 -10.23476 -10.22768 -10.19635 -10.19578 -10.19551 -10.18410 -10.18217 -10.17908 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1.27707 1.29716 1.30559 1.32637 1.33279 1.34034 1.34882 1.35898 1.36377 1.37860 1.38644 1.39092 1.39538 1.41393 1.43403 1.43603 1.44335 1.44740 1.45737 1.45951 1.46343 1.46700 1.47786 1.47913 1.49164 1.49267 1.50383 1.51002 1.51477 1.51574 1.52322 1.52657 1.53721 1.53892 1.54370 1.54987 1.55267 1.55727 1.56437 1.56898 1.57653 1.58328 1.58712 1.59568 1.60490 1.60764 1.61410 1.63847 1.64970 1.65376 1.65655 1.66972 1.67597 1.69132 1.69445 1.70266 1.70723 1.71204 1.72148 1.72571 1.72894 1.75303 1.75791 1.75949 1.76807 1.77470 1.78069 1.78399 1.79307 1.79739 1.80172 1.82013 1.82613 1.83238 1.84441 1.85149 1.85688 1.86661 1.87149 1.88296 1.89140 1.90343 1.91445 1.92121 1.93317 1.94112 1.94640 1.95707 1.96257 1.96902 1.97144 1.98555 1.98673 2.00209 2.00645 2.01407 2.02552 2.03612 2.05004 2.05506 2.07111 2.07680 2.08408 2.09980 2.10660 2.11365 2.12831 2.14584 2.14816 2.15807 2.16903 2.18052 2.18944 2.19581 2.21511 2.23837 2.24140 2.25742 2.27387 2.28194 2.29760 2.31180 2.31459 2.34078 2.35269 2.36974 2.37425 2.38382 2.39756 2.40912 2.41427 2.41892 2.43058 2.44013 2.46019 2.47136 2.48120 2.49372 2.51209 2.52740 2.57265 2.58014 2.58962 2.60063 2.62100 2.65368 2.66016 2.66488 2.66766 2.67533 2.68158 2.68805 2.69996 2.70233 2.71744 2.72042 2.72827 2.73006 2.74610 2.74899 2.76061 2.77042 2.78411 2.79080 2.80029 2.80569 2.81055 2.81170 2.82023 2.82591 2.83111 2.83531 2.84512 2.85485 2.86251 2.86762 2.87528 2.88013 2.88617 2.89193 2.89957 2.90722 2.91141 2.92366 2.93166 2.93798 2.94405 2.94816 2.96178 2.96677 2.97723 2.98474 2.99625 3.00641 3.01311 3.02577 3.04468 3.05577 3.08822 3.11751 3.18977 3.20725 3.21236 3.23438 3.26197 3.27677 3.31541 3.32974 3.35921 3.36360 3.37350 3.38580 3.39892 3.40608 3.43506 3.45355 3.49825 3.51022 3.52452 3.53253 3.56680 3.57091 3.59213 3.60041 3.60890 3.63535 3.64252 3.65905 3.66924 3.71510 3.73166 3.75610 3.76056 3.76483 3.77245 3.78301 3.79432 3.79748 3.80069 3.80702 3.85534 3.85780 3.90141 3.91193 3.93090 3.93303 3.93928 3.94033 3.97239 3.98289 3.99200 4.01077 4.03243 4.09428 4.12158 4.14915 4.16742 4.17319 4.18586 4.21498 4.26586 4.28537 4.36763 4.40063 4.43250 4.48616 4.71624 4.85248 4.86020 4.87082 4.92170 4.93181 4.94897 5.07679 5.08281 5.12504 5.25405 5.25759 5.30672 5.33119 5.80507 5.82574 6.34361 6.36461 6.38082 6.40424 6.41137 6.43178 6.48269 6.73968 6.75499 23.51850 23.62558 23.67227 23.74533 23.80412 23.85202 23.89164 23.91167 23.92380 23.94466 23.95481 23.96899 23.97404 24.03849 24.06213 24.07433 24.08013 24.09915 24.12773 24.18866 35.52632 35.59170 35.60975 35.63484 50.05340 50.07586 66.77154 66.78102 66.83303 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 42 F F F O O N N N N C 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 -0.122320 -0.124124 -0.071534 -0.253511 -0.273813 0.270315 0.073268 -0.050177 -0.068317 -0.112652 1.010110 -0.871048 -0.980869 -0.859891 1.431975 0.256095 0.398161 0.829800 -0.492858 -0.458239 -0.189407 -0.303435 -0.535981 -0.505167 -0.473018 -0.373919 -0.110502 0.883300 -0.006974 0.244042 0.171051 0.134924 0.203263 0.156350 0.155301 0.134323 0.153688 0.127038 0.141039 0.130426 0.181289 0.151997 -0.00000 3.44257913e+00 1.82965751e+00 1.06716097e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.7502 4.6505 2.7125 10.2738 -177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984 -10.3253 9.2217 1.1036 25.2727 -0.8771 -6.9984 9.8202 94.4575 -10.4892 18.3242 37.1698 75.5986 -18.6768 -3.6848 -17.9181 4.7760 -13785.1787 -3200.8152 -1345.3544 464.8700 75.8359 250.3008 -113.7823 109.1119 -28.3065 -2547.1164 -2293.3860 -814.0116 -85.1578 -21.9721 -6.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.3898359 6.375E-9 5.204E-6 -9.3675454,10.1711948,-0.8036493,17.9385755,-3.4010726,2.1369222 C01 [X(C20H13F3N4O2)] -3.299066 -1.651736 1.6509883 -0.000003585 -0.000004891 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4686,-.444,-2.3931;5.8727,1.1055,-1.7847;5.8141,-.7886,-.7224;-.7072,1.9533,.9886;1.2981,-2.3122,.5155;-1.9526,.043,1.085;-.9932,-2.0575,.7397;-6.023,1.3036,-1.0447;-4.0326,2.0324,-2.1435;-2.1087,-1.2906,.9323;.4832,-.0856,.7615;-3.1198,.907,1.3448;-.6738,.7289,.943;.4161,-1.4852,.6636;1.8109,.5683,.6493;-3.3672,-1.9367,.9593;-1.0825,-3.4122,.5986;-3.9218,1.22,.1048;2.7667,.0938,-.2601;-3.4505,-3.3014,.8132;2.1489,1.6716,1.4485;-2.2834,-4.063,.6335;4.0091,.7114,-.3667;3.3968,2.2778,1.3423;4.3384,1.8044,.4341;-5.2986,1.0239,.0418;-3.3285,1.7489,-1.0466;5.031,.1519,-1.3156;-5.3459,1.7915,-2.0858;-2.7073,1.8266,1.7572;-3.7444,.4448,2.1113;-4.2632,-1.3501,1.0743;-.1235,-3.8912,.4595;2.5432,-.7583,-.8852;-4.4215,-3.7816,.8307;1.4244,2.0648,2.1476;-2.3157,-5.1371,.5158;3.6341,3.1287,1.9703;5.3079,2.2769,.3405;-5.8448,.6294,.8975;-2.2625,1.9539,-1.074;-5.9215,2.0178,-2.9778; Gaussian 16 GINC-ESTREMERA APULGAR Optimization Triflumezopyrim CONF3 gas EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4686,-.444,-2.3931;5.8727,1.1055,-1.7847;5.8141,-.7886,-.7224;-.7072,1.9533,.9886;1.2981,-2.3122,.5155;-1.9526,.043,1.085;-.9932,-2.0575,.7397;-6.023,1.3036,-1.0447;-4.0326,2.0324,-2.1435;-2.1087,-1.2906,.9323;.4832,-.0856,.7615;-3.1198,.907,1.3448;-.6738,.7289,.943;.4161,-1.4852,.6636;1.8109,.5683,.6493;-3.3672,-1.9367,.9593;-1.0825,-3.4122,.5986;-3.9218,1.22,.1048;2.7667,.0938,-.2601;-3.4505,-3.3014,.8132;2.1489,1.6716,1.4485;-2.2834,-4.063,.6335;4.0091,.7114,-.3667;3.3968,2.2778,1.3423;4.3384,1.8044,.4341;-5.2986,1.0239,.0418;-3.3285,1.7489,-1.0466;5.031,.1519,-1.3156;-5.3459,1.7915,-2.0858;-2.7073,1.8266,1.7572;-3.7444,.4448,2.1113;-4.2632,-1.3501,1.0743;-.1235,-3.8912,.4595;2.5432,-.7583,-.8852;-4.4215,-3.7816,.8307;1.4244,2.0648,2.1476;-2.3157,-5.1371,.5158;3.6341,3.1287,1.9703;5.3079,2.2769,.3405;-5.8448,.6294,.8975;-2.2625,1.9539,-1.074;-5.9215,2.0178,-2.9778; Optimization Triflumezopyrim CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF3/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 R45 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 29 28 28 28 13 14 10 12 13 10 14 17 26 29 27 29 16 13 14 15 18 30 31 19 21 20 32 22 33 26 27 23 34 22 35 24 36 37 25 28 25 38 39 40 41 42 1.3537 1.3556 1.36 1.2258 1.2181 1.3513 1.4753 1.458 1.3674 1.523 1.365 1.3354 1.3343 1.3339 1.3365 1.4149 1.4265 1.4046 1.4842 1.5096 1.0889 1.0915 1.402 1.4037 1.3751 1.0771 1.3664 1.081 1.3921 1.3991 1.3916 1.0801 1.4051 1.0835 1.3914 1.0808 1.0809 1.3944 1.5025 1.3912 1.0838 1.0826 1.0892 1.0859 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 12 10 10 14 26 27 6 6 7 13 13 14 6 6 6 18 18 30 4 4 6 5 5 7 11 11 19 10 10 20 7 7 22 12 12 26 15 15 23 16 16 22 15 15 24 17 17 20 19 19 25 21 21 25 23 23 24 8 8 18 9 9 18 1 1 1 2 2 3 8 8 9 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 12 12 12 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 12 13 13 14 17 17 29 29 7 16 16 14 15 15 18 30 31 30 31 31 6 11 11 7 11 11 19 21 21 20 32 32 22 33 33 26 27 27 23 34 34 22 35 35 24 36 36 20 37 37 25 28 28 25 38 38 24 39 39 18 40 40 18 41 41 2 3 23 3 23 23 9 42 42 120.426 123.6824 115.8212 123.4506 121.1874 115.3618 115.8592 116.4166 118.3668 123.4554 118.1777 122.6181 118.9229 118.4515 113.3948 105.1659 109.175 109.7089 111.1353 107.967 116.2577 126.6665 117.0754 114.8975 130.5692 114.5292 120.6498 121.2383 118.1116 120.3358 119.5553 120.0963 121.8426 113.2707 124.8866 122.2387 121.9457 115.806 120.5408 120.0896 119.3695 120.0825 119.5012 120.4149 120.9926 119.527 119.4752 118.3651 119.7843 121.8487 120.9763 119.3628 119.6034 120.5701 119.6145 119.8148 118.8057 120.2576 120.9349 122.9432 116.2971 120.7594 122.2266 117.2163 120.555 106.989 106.3755 112.5859 106.2511 112.2624 111.9421 126.7426 116.6421 116.6152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 13 13 10 10 10 13 13 13 10 10 12 12 14 14 17 17 10 10 17 17 10 10 14 14 29 29 26 26 29 29 27 27 6 6 7 7 14 14 15 15 13 13 15 15 13 13 14 14 6 6 30 30 31 31 11 11 21 21 11 11 19 19 10 10 32 32 7 7 33 33 12 12 27 27 12 12 26 26 15 15 34 34 16 16 35 35 15 15 36 36 19 19 28 28 19 19 19 25 25 25 21 21 38 38 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 12 12 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 17 17 17 17 26 26 29 29 27 27 29 29 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 26 26 26 26 27 27 27 27 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 28 28 28 28 28 28 25 25 25 25 7 16 7 16 18 30 31 18 30 31 4 11 4 11 6 16 6 16 5 11 5 11 22 33 22 33 18 40 9 42 18 41 8 42 20 32 20 32 4 6 4 6 5 7 5 7 19 21 19 21 26 27 26 27 26 27 23 34 23 34 24 36 24 36 22 35 22 35 20 37 20 37 8 40 8 40 9 41 9 41 25 28 25 28 17 37 17 37 25 38 25 38 24 39 24 39 1 2 3 1 2 3 23 39 23 39 -177.7431 2.3456 5.437 -174.4743 -79.0206 161.1132 45.4785 98.0399 -21.8264 -137.461 173.5272 -6.2622 -3.4266 176.784 -1.113 178.8031 179.029 -1.0549 178.5568 -2.0977 -1.5776 177.7679 0.4486 -179.6283 -179.4203 0.5028 -0.0796 179.7371 -0.4593 179.6462 0.3811 -179.0872 0.3101 -179.7954 -179.205 2.086 0.8836 -177.8255 -177.1257 2.6389 1.8632 -178.3722 -179.6475 1.134 1.3591 -177.8594 -140.6331 39.5862 38.3982 -141.3825 128.2139 -52.9619 -114.5429 64.2813 4.783 -176.3928 179.7769 -0.2747 -0.4357 179.5127 179.7738 -1.0542 -0.0123 179.1597 -0.109 -179.6757 178.5931 -0.9736 0.353 179.8549 -179.5609 -0.059 179.5717 -0.2371 0.6799 -179.1289 -179.7318 -0.281 -0.8365 178.6143 0.6552 177.886 -179.2935 -2.0628 -0.5087 -179.9998 179.0541 -0.437 0.2525 179.9871 -178.92 0.8147 -0.4076 -179.9175 -177.6317 2.8583 30.4603 151.2729 -89.3263 -152.2704 -31.4579 87.9429 -0.0437 179.4628 -179.7779 -0.2714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00242 0.00494 0.00595 0.00684 0.00817 0.00960 0.01238 0.01353 0.01419 0.01435 0.01515 0.01598 0.01677 0.01693 0.01727 0.01923 0.01953 0.02052 0.02232 0.02285 0.02305 0.02412 0.02560 0.02607 0.02671 0.02805 0.02829 0.03020 0.03110 0.03772 0.03930 0.04274 0.04721 0.04944 0.05967 0.06499 0.08979 0.09447 0.10971 0.11377 0.11733 0.12063 0.12094 0.12157 0.12220 0.12388 0.12438 0.13013 0.13027 0.13493 0.13599 0.13883 0.15412 0.18027 0.18669 0.18935 0.19138 0.19207 0.19465 0.19763 0.19869 0.20825 0.20979 0.21291 0.22011 0.22439 0.23078 0.23441 0.24026 0.24585 0.24772 0.26064 0.26492 0.27407 0.27718 0.29262 0.29850 0.31190 0.32290 0.32640 0.33243 0.33429 0.33943 0.34225 0.34514 0.35107 0.35283 0.35582 0.35804 0.35980 0.36099 0.36253 0.36456 0.36746 0.37009 0.37345 0.38181 0.38943 0.41375 0.41679 0.42999 0.43196 0.43865 0.45214 0.45478 0.46050 0.46674 0.48412 0.49195 0.49568 0.50064 0.50721 0.51398 0.52338 0.53223 0.57421 0.59203 0.76382 0.78743 Angle between quadratic step and forces= 81.69 degrees. 1 2 0.00041122 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.55811 2.56173 2.57007 2.31633 2.30190 2.55368 2.78785 2.75522 2.58399 2.87797 2.57945 2.52357 2.52139 2.52062 2.52558 2.67374 2.69573 2.65432 2.80477 2.85269 2.05777 2.06260 2.64933 2.65260 2.59848 2.03540 2.58212 2.04276 2.63071 2.64399 2.62979 2.04111 2.65533 2.04743 2.62942 2.04250 2.04269 2.63507 2.83934 2.62893 2.04817 2.04580 2.05826 2.05213 2.05130 2.10183 2.15867 2.02146 2.15462 2.11512 2.01344 2.02213 2.03185 2.06589 2.15470 2.06259 2.14009 2.07560 2.06737 1.97911 1.83549 1.90546 1.91478 1.93968 1.88438 2.02908 2.21075 2.04335 2.00534 2.27886 1.99891 2.10574 2.11601 2.06144 2.10026 2.08663 2.09608 2.12655 1.97695 2.17968 2.13347 2.12835 2.02120 2.10383 2.09596 2.08339 2.09584 2.08569 2.10164 2.11172 2.08614 2.08524 2.06586 2.09063 2.12666 2.11143 2.08327 2.08747 2.10435 2.08767 2.09116 2.07355 2.09889 2.11071 2.14576 2.02977 2.10765 2.13326 2.04581 2.10408 1.86731 1.85660 1.96499 1.85443 1.95935 1.95376 2.21207 2.03579 2.03532 -3.10220 0.04094 0.09489 -3.04515 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3.13410 -0.00416 0.01186 -3.12640 -3.13690 -0.00490 -0.01460 3.11740 0.01141 3.10469 -3.12927 -0.03599 -0.00889 3.14159 3.12508 -0.00764 0.00445 3.14140 -3.12268 0.01427 -0.00714 -3.14014 -3.10030 0.04988 0.53082 2.63939 -1.55988 -2.65841 -0.54985 1.53407 -0.00075 3.13219 -3.13769 -0.00475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.002070 0.000411 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.619531e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.7208771929 42 42 42 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 -0.0460164313 0.000000 2.177740 0.000000 2.172615 2.172380 0.000000 6.631138 7.190554 7.278219 0.000000 4.690595 6.156057 4.924160 4.737030 0.000000 7.318841 8.402231 8.017407 2.282441 4.054401 0.000000 6.499885 7.969696 7.077172 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C20H13F3N4O2 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 0 385.2348095999997 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0.2836618 0.0871687 0.0766023 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= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.63D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38983590202 -1439.38983590 1 1.433987569992e+03 -8.673217654787e+03 3.147165388132e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 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= 730000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.06% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.22D-14 1.00D-09 XBig12= 4.69D+02 1.01D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.22D-14 1.00D-09 XBig12= 1.37D+02 2.15D+00. 126 vectors produced by pass 2 Test12= 6.22D-14 1.00D-09 XBig12= 1.15D+00 1.04D-01. 126 vectors produced by pass 3 Test12= 6.22D-14 1.00D-09 XBig12= 6.35D-03 7.73D-03. 126 vectors produced by pass 4 Test12= 6.22D-14 1.00D-09 XBig12= 2.56D-05 5.38D-04. 125 vectors produced by pass 5 Test12= 6.22D-14 1.00D-09 XBig12= 4.70D-08 1.88D-05. 71 vectors produced by pass 6 Test12= 6.22D-14 1.00D-09 XBig12= 7.41D-11 5.44D-07. 3 vectors produced by pass 7 Test12= 6.22D-14 1.00D-09 XBig12= 1.10D-13 2.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 829 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.42 Bohr**3. 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2.93798 2.94405 2.94816 2.96178 2.96677 2.97723 2.98474 2.99625 3.00641 3.01311 3.02577 3.04468 3.05577 3.08822 3.11751 3.18977 3.20725 3.21236 3.23438 3.26197 3.27677 3.31541 3.32974 3.35921 3.36360 3.37350 3.38580 3.39892 3.40608 3.43506 3.45355 3.49825 3.51022 3.52452 3.53253 3.56680 3.57091 3.59213 3.60041 3.60890 3.63535 3.64252 3.65905 3.66924 3.71510 3.73166 3.75610 3.76056 3.76483 3.77245 3.78301 3.79432 3.79748 3.80069 3.80702 3.85534 3.85780 3.90141 3.91193 3.93090 3.93303 3.93928 3.94033 3.97239 3.98289 3.99200 4.01077 4.03243 4.09428 4.12158 4.14915 4.16742 4.17319 4.18586 4.21498 4.26586 4.28537 4.36763 4.40063 4.43250 4.48616 4.71624 4.85248 4.86020 4.87082 4.92170 4.93181 4.94897 5.07679 5.08281 5.12504 5.25405 5.25759 5.30672 5.33119 5.80507 5.82574 6.34361 6.36461 6.38082 6.40424 6.41137 6.43178 6.48269 6.73968 6.75499 23.51850 23.62558 23.67227 23.74533 23.80412 23.85202 23.89164 23.91167 23.92380 23.94466 23.95481 23.96899 23.97404 24.03849 24.06213 24.07433 24.08013 24.09915 24.12773 24.18866 35.52632 35.59170 35.60975 35.63484 50.05340 50.07586 66.77154 66.78102 66.83303 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 42 F F F O O N N N N C 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 -0.122320 -0.124124 -0.071534 -0.253511 -0.273812 0.270315 0.073269 -0.050176 -0.068317 -0.112652 1.010110 -0.871048 -0.980869 -0.859891 1.431975 0.256095 0.398161 0.829800 -0.492858 -0.458239 -0.189407 -0.303435 -0.535981 -0.505167 -0.473018 -0.373919 -0.110503 0.883300 -0.006974 0.244042 0.171051 0.134924 0.203263 0.156350 0.155301 0.134323 0.153688 0.127038 0.141039 0.130426 0.181289 0.151997 -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 27 28 29 F F F O O N N N N C C C C C C C C C C C C C C C C C C C C -0.122320 -0.124124 -0.071534 -0.253511 -0.273812 0.270315 0.073269 -0.050176 -0.068317 -0.112652 1.010110 -0.455955 -0.980869 -0.859891 1.431975 0.391019 0.601424 0.829800 -0.336508 -0.302938 -0.055084 -0.149748 -0.535981 -0.378128 -0.331979 -0.243493 0.070787 0.883300 0.145023 0.00000 3.44257805e+00 1.82965841e+00 1.06715935e+00 3.66697376e+02 3.63551760e+01 2.82352248e+02 -1.22229952e+01 -2.49616886e+01 1.98211354e+02 -1.1155 -0.0010 0.0007 0.0009 1.3859 1.8932 15.0305 16.4823 27.6081 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0291 16.4807 27.6053 37.0523 40.9480 51.4982 70.9025 97.9900 108.8974 126.0562 133.6326 170.3082 201.2686 204.0484 224.3814 258.1409 272.5542 319.7607 323.7180 339.2484 345.0383 374.2979 408.7392 412.7532 416.4534 421.7382 446.3301 453.2700 461.3578 466.4960 524.6399 542.9217 553.6870 556.0741 574.9970 635.5325 642.6665 650.7204 663.2728 685.0232 686.4940 702.0346 710.6398 715.5894 737.4111 743.5319 750.7787 766.1155 778.4108 802.2722 820.5662 837.7138 861.7549 867.9915 913.0143 931.1436 935.1806 940.9179 997.1797 999.0171 999.6939 1007.2960 1013.9480 1017.1869 1030.1096 1049.0503 1062.5931 1080.4340 1083.1809 1090.9502 1099.8561 1118.7976 1136.8017 1140.1814 1167.3669 1187.2560 1207.2717 1212.0089 1217.0746 1224.9572 1252.7927 1284.4554 1301.5329 1308.4277 1315.8292 1339.5666 1342.2021 1361.3913 1367.1202 1377.2763 1393.8372 1428.2757 1450.9115 1465.5006 1465.9905 1469.3787 1487.7184 1525.4365 1553.0433 1592.8919 1594.3839 1624.3561 1625.3992 1646.7282 1665.1406 1699.3430 1764.7203 3066.8083 3116.4176 3120.9302 3166.4812 3170.4953 3173.7098 3189.3237 3198.9329 3214.8163 3215.1497 3224.3998 3227.4076 3258.9936 16.7581 9.9879 6.2012 6.3194 7.5342 7.5171 6.7755 6.8929 6.1146 6.1858 7.0060 6.1543 5.0556 6.0424 7.6925 6.0996 5.6244 7.0065 5.9897 5.1357 7.7507 8.1157 5.2237 4.2856 4.2444 5.4433 3.6071 5.3028 4.6175 4.4920 6.6365 3.5388 6.4303 9.4056 10.7139 7.1969 7.9550 7.3417 8.3925 7.2545 7.2089 4.7093 2.3780 4.5630 6.4138 3.7930 3.5609 7.6168 1.4100 3.0250 2.2233 5.8122 1.4093 3.3542 3.2691 1.5576 1.7975 1.5773 1.3250 1.3420 1.3843 1.3080 1.7980 5.4625 3.3455 3.7488 4.3526 3.6393 2.3336 3.8681 7.9056 2.5510 5.0759 3.7295 2.1137 1.6036 1.2879 2.7897 1.1666 3.0463 2.0700 1.8620 2.6060 2.4346 4.4922 5.5193 3.0345 1.8455 2.2688 1.6119 1.2798 2.1774 2.6394 1.8729 2.7883 2.0696 1.3135 2.4357 3.9430 5.4611 6.3381 5.0645 5.3008 5.3043 5.6030 11.0695 11.9180 1.0649 1.0907 1.0994 1.0910 1.0938 1.0884 1.0908 1.0935 1.0913 1.0931 1.0912 1.0967 1.0917 0.0022 0.0016 0.0028 0.0051 0.0074 0.0117 0.0201 0.0390 0.0427 0.0579 0.0737 0.1052 0.1207 0.1482 0.2282 0.2395 0.2462 0.4221 0.3698 0.3482 0.5437 0.6699 0.5142 0.4302 0.4337 0.5704 0.4234 0.6419 0.5791 0.5760 1.0763 0.6146 1.1615 1.7136 2.0870 1.7127 1.9358 1.8316 2.1753 2.0057 2.0017 1.3675 0.7075 1.3767 2.0549 1.2355 1.1826 2.6340 0.5034 1.1472 0.8820 2.4031 0.6166 1.4889 1.6056 0.7957 0.9262 0.8227 0.7762 0.7892 0.8151 0.7820 1.0891 3.3300 2.0916 2.4307 2.8955 2.5030 1.6131 2.7124 5.6345 1.8813 3.8649 2.8566 1.6971 1.3318 1.1060 2.4145 1.0181 2.6932 1.9142 1.8100 2.6010 2.4557 4.5825 5.8353 3.2208 2.0153 2.4984 1.8015 1.4649 2.6170 3.2737 2.3699 3.5307 2.6327 1.7129 3.3394 5.6033 8.1640 9.4929 7.8732 8.2511 8.4747 9.1532 18.8338 21.8678 5.9008 6.2413 6.3092 6.4449 6.4779 6.4588 6.5375 6.5927 6.6450 6.6574 6.6840 6.7307 6.8319 0.1693 0.0612 0.5772 1.9265 0.7381 1.2375 1.5816 2.7421 0.3814 2.5199 0.5027 0.5591 0.0856 1.0491 0.9968 5.8477 0.2014 6.7709 1.9048 3.0913 4.1900 3.5089 1.4703 0.4433 5.0394 7.3304 5.8360 8.7221 2.5466 3.5032 5.9709 3.6058 12.9130 52.8061 3.8742 4.4505 13.3337 4.1860 15.9015 13.3845 0.7701 7.8601 7.8119 22.2958 3.1399 10.8568 18.8681 14.3941 59.5179 15.3100 24.2368 18.8634 1.6473 32.9192 18.2638 10.7953 16.4370 5.1030 0.9310 0.4106 0.4078 0.0467 1.4443 3.2913 4.0656 5.1861 14.0682 10.7862 60.7187 101.1176 225.0450 152.1744 1.3704 212.8454 9.6336 64.4052 28.8894 11.4927 5.1648 8.5287 3.6525 4.7617 42.6922 196.2998 84.2075 25.8430 26.2104 21.4702 74.6496 46.4413 9.7592 17.1954 96.3628 3.0266 44.9117 19.5519 33.1023 18.6637 116.8319 68.6385 2.8953 26.7718 7.4238 2.5962 20.5123 863.5819 328.4462 19.6697 21.0437 15.2730 6.3232 9.7202 10.2734 1.2407 4.2583 4.9371 3.5720 0.3801 14.7759 0.2372 -0.07 0.53 0.16 0.24 -0.16 -0.29 -0.38 -0.28 0.32 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.00 -0.05 0.04 -0.05 0.09 0.06 -0.07 0.07 0.01 0.00 -0.05 0.00 0.01 -0.03 0.00 0.02 0.01 0.01 0.01 -0.03 0.01 0.01 -0.03 0.00 0.01 -0.02 0.01 -0.01 -0.06 0.01 -0.01 -0.07 0.02 -0.01 0.04 -0.01 0.04 -0.01 0.01 -0.01 -0.08 0.01 -0.02 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oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF3/o #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 Triflumezopyrim CONF3 gas Redundant internal coordinates found in file. 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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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.7208771929 42 42 42 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 -0.0460164313 0.000000 2.177740 0.000000 2.172615 2.172380 0.000000 6.631138 7.190554 7.278219 0.000000 4.690595 6.156057 4.924160 4.737030 0.000000 7.318841 8.402231 8.017407 2.282441 4.054401 0.000000 6.499885 7.969696 7.077172 4.028687 2.316289 2.334897 0.000000 10.721249 11.920254 12.024834 5.728356 8.313039 4.763695 6.307137 0.000000 8.858070 9.955012 10.340920 4.568919 7.373075 4.325189 5.854750 2.387455 0.000000 7.418632 8.765004 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6616,.0868,-2.2421;-6.0836,-1.2121,-1.2255;-5.8986,.8709,-.6374;.6066,-1.7085,1.3627;-1.2695,2.423,.0023;1.9224,.1112,.9541;1.0203,2.1185,.1738;5.8203,-1.7984,-1.0087;3.7471,-2.6657,-1.8147;2.117,1.3647,.4881;-.5215,.2772,.7222;3.0709,-.7239,1.354;.6142,-.5274,1.0349;-.4104,1.6116,.2981;-1.8758,-.3212,.8266;3.3971,1.9391,.3059;1.1496,3.3983,-.2829;3.7909,-1.3522,.1853;-2.8634,-.0245,-.1232;3.5204,3.2278,-.1577;-2.2075,-1.1931,1.8755;2.3729,3.9819,-.4558;-4.131,-.5904,-.0258;-3.4801,-1.7475,1.9709;-4.4535,-1.4523,1.0219;5.1681,-1.2415,.015;3.1159,-2.1038,-.7827;-5.1837,-.2171,-1.0307;5.0693,-2.4806,-1.8752;2.6498,-1.5029,1.9877;3.7534,-.1275,1.9621;4.2768,1.3531,.5129;.2019,3.8773,-.4854;-2.6451,.6487,-.9392;4.5074,3.6524,-.2973;-1.4595,-1.4483,2.6128;2.4366,4.997,-.8217;-3.712,-2.4183,2.7901;-5.4429,-1.8871,1.0856;5.7749,-.6865,.7292;2.0433,-2.2587,-.7125;5.5858,-2.9337,-2.7156; 0.2836618 0.0871687 0.0766023 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= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.63D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38983590168 -1439.38983590178 -0.000000000098 -1439.38983590 2 1.433987571125e+03 -8.673217652408e+03 3.147165384620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 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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0.96661 0.97102 0.97262 0.97705 0.99680 1.00736 1.01144 1.01701 1.02440 1.03298 1.04423 1.04969 1.05352 1.06011 1.06548 1.06953 1.07665 1.08496 1.08873 1.09530 1.09990 1.10549 1.11186 1.11835 1.13060 1.13754 1.14789 1.15005 1.15879 1.16543 1.17680 1.18089 1.20107 1.21055 1.22800 1.23766 1.24919 1.25761 1.26989 1.27707 1.29716 1.30559 1.32637 1.33279 1.34034 1.34882 1.35898 1.36377 1.37860 1.38644 1.39092 1.39538 1.41393 1.43403 1.43603 1.44335 1.44740 1.45737 1.45951 1.46343 1.46700 1.47786 1.47913 1.49164 1.49267 1.50383 1.51002 1.51477 1.51574 1.52322 1.52657 1.53721 1.53892 1.54370 1.54987 1.55267 1.55727 1.56437 1.56898 1.57653 1.58328 1.58712 1.59568 1.60490 1.60764 1.61410 1.63847 1.64970 1.65376 1.65655 1.66972 1.67597 1.69132 1.69445 1.70266 1.70723 1.71204 1.72148 1.72571 1.72894 1.75303 1.75791 1.75949 1.76807 1.77470 1.78069 1.78399 1.79307 1.79739 1.80172 1.82013 1.82613 1.83238 1.84441 1.85149 1.85688 1.86661 1.87149 1.88296 1.89140 1.90343 1.91445 1.92121 1.93317 1.94112 1.94640 1.95707 1.96257 1.96902 1.97144 1.98555 1.98673 2.00209 2.00645 2.01407 2.02552 2.03612 2.05004 2.05506 2.07111 2.07680 2.08408 2.09980 2.10660 2.11365 2.12831 2.14584 2.14816 2.15807 2.16903 2.18052 2.18944 2.19581 2.21511 2.23837 2.24140 2.25742 2.27387 2.28194 2.29760 2.31180 2.31459 2.34078 2.35269 2.36974 2.37425 2.38382 2.39756 2.40912 2.41427 2.41892 2.43058 2.44013 2.46019 2.47136 2.48120 2.49372 2.51209 2.52740 2.57265 2.58014 2.58962 2.60063 2.62100 2.65368 2.66016 2.66488 2.66766 2.67533 2.68158 2.68805 2.69996 2.70233 2.71744 2.72042 2.72827 2.73006 2.74610 2.74899 2.76061 2.77042 2.78411 2.79080 2.80029 2.80569 2.81055 2.81170 2.82023 2.82591 2.83111 2.83531 2.84512 2.85485 2.86251 2.86762 2.87528 2.88013 2.88617 2.89193 2.89957 2.90722 2.91141 2.92366 2.93166 2.93798 2.94405 2.94816 2.96178 2.96677 2.97723 2.98474 2.99625 3.00641 3.01311 3.02577 3.04468 3.05577 3.08822 3.11751 3.18977 3.20725 3.21236 3.23438 3.26197 3.27677 3.31541 3.32974 3.35921 3.36360 3.37350 3.38580 3.39892 3.40608 3.43506 3.45355 3.49825 3.51022 3.52452 3.53253 3.56680 3.57091 3.59213 3.60041 3.60890 3.63535 3.64252 3.65905 3.66924 3.71510 3.73166 3.75610 3.76056 3.76483 3.77245 3.78301 3.79432 3.79748 3.80069 3.80702 3.85534 3.85780 3.90141 3.91193 3.93090 3.93303 3.93928 3.94033 3.97239 3.98289 3.99200 4.01077 4.03243 4.09428 4.12158 4.14915 4.16742 4.17319 4.18586 4.21498 4.26586 4.28537 4.36763 4.40063 4.43250 4.48616 4.71624 4.85248 4.86020 4.87082 4.92170 4.93181 4.94897 5.07679 5.08281 5.12504 5.25405 5.25759 5.30672 5.33119 5.80507 5.82574 6.34361 6.36461 6.38082 6.40424 6.41137 6.43178 6.48269 6.73968 6.75499 23.51850 23.62558 23.67227 23.74533 23.80412 23.85202 23.89164 23.91167 23.92380 23.94466 23.95481 23.96899 23.97404 24.03849 24.06213 24.07433 24.08013 24.09915 24.12773 24.18866 35.52632 35.59170 35.60975 35.63484 50.05340 50.07586 66.77154 66.78102 66.83303 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 42 F F F O O N N N N C 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 -0.122320 -0.124124 -0.071534 -0.253511 -0.273812 0.270315 0.073268 -0.050177 -0.068317 -0.112652 1.010110 -0.871048 -0.980869 -0.859891 1.431975 0.256095 0.398161 0.829800 -0.492858 -0.458239 -0.189407 -0.303435 -0.535981 -0.505167 -0.473018 -0.373919 -0.110502 0.883300 -0.006974 0.244042 0.171051 0.134924 0.203263 0.156350 0.155301 0.134323 0.153688 0.127038 0.141039 0.130426 0.181289 0.151997 -0.00000 8.7502 4.6505 2.7125 10.2738 -177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984 -10.3253 9.2217 1.1036 25.2727 -0.8771 -6.9984 9.8202 94.4575 -10.4892 18.3242 37.1698 75.5986 -18.6768 -3.6848 -17.9181 4.7761 -13785.1780 -3200.8151 -1345.3544 464.8699 75.8357 250.3008 -113.7823 109.1119 -28.3065 -2547.1164 -2293.3859 -814.0116 -85.1578 -21.9721 -6.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Wavefunction Triflumezopyrim CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3898359 RMSD=8.551e-09 Dipole=-3.2990656,-1.651737,1.6509877 Quadrupole=-9.3675381,10.1711929,-0.8036548,17.9385758,-3.4010673,2.1369213 PG=C01 [X(C20H13F3N4O2)] 0 4.4685857877 -0.4440343322 -2.393114907 0 5.8726516964 1.105460237 -1.7846611544 0 5.8140704791 -0.7885985544 -0.7224259779 0 -0.7071714564 1.9533300431 0.9886253057 0 1.2981360599 -2.3121531718 0.515504275 0 -1.9525575945 0.0430242821 1.0849763575 0 -0.9931667725 -2.0574757743 0.7397062388 0 -6.0229612864 1.3036392138 -1.0446843926 0 -4.0326153112 2.0323879907 -2.1434981792 0 -2.1087352336 -1.2905582986 0.9322945299 0 0.4832051207 -0.0855897222 0.7615449218 0 -3.1197654939 0.9070325068 1.3448285368 0 -0.6737981228 0.7288814923 0.9430442469 0 0.4161105328 -1.4851696204 0.6635814963 0 1.8109006387 0.5682654886 0.6492687957 0 -3.3671897972 -1.9366699599 0.9592931874 0 -1.0824651612 -3.4122104086 0.5985891643 0 -3.921788439 1.2199612943 0.1048010134 0 2.766653122 0.0937525533 -0.2600634159 0 -3.4504720841 -3.3014035043 0.8131646084 0 2.1488881397 1.6716176109 1.4484797676 0 -2.2833984603 -4.0630398725 0.6335298059 0 4.009128275 0.7114072958 -0.3667327885 0 3.3968261971 2.2777933582 1.3422688309 0 4.3383579567 1.804429138 0.4340875842 0 -5.2985872748 1.0239192568 0.0417648059 0 -3.3285353657 1.7489330146 -1.0466431326 0 5.0309754785 0.1519188778 -1.3155962263 0 -5.3459459945 1.7915316616 -2.0857716354 0 -2.7073306923 1.8266030575 1.7571925996 0 -3.7444163208 0.4447914757 2.1112970689 0 -4.2632013911 -1.3501082578 1.0743133611 0 -0.1234548194 -3.8912347594 0.459465404 0 2.5432247066 -0.7582770481 -0.8851732169 0 -4.4215447462 -3.7815920449 0.8306670635 0 1.4244206797 2.0648117436 2.1476014271 0 -2.3156893312 -5.1370728157 0.5158364697 0 3.6341457813 3.1286790552 1.9702802928 0 5.3078848543 2.2769210674 0.3404585717 0 -5.8448272613 0.6293578086 0.8974896728 0 -2.2624657781 1.9539014884 -1.0740244036 0 -5.9215334471 2.0178360608 -2.9778485615 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4686,-.444,-2.3931;5.8727,1.1055,-1.7847;5.8141,-.7886,-.7224;-.7072,1.9533,.9886;1.2981,-2.3122,.5155;-1.9526,.043,1.085;-.9932,-2.0575,.7397;-6.023,1.3036,-1.0447;-4.0326,2.0324,-2.1435;-2.1087,-1.2906,.9323;.4832,-.0856,.7615;-3.1198,.907,1.3448;-.6738,.7289,.943;.4161,-1.4852,.6636;1.8109,.5683,.6493;-3.3672,-1.9367,.9593;-1.0825,-3.4122,.5986;-3.9218,1.22,.1048;2.7667,.0938,-.2601;-3.4505,-3.3014,.8132;2.1489,1.6716,1.4485;-2.2834,-4.063,.6335;4.0091,.7114,-.3667;3.3968,2.2778,1.3423;4.3384,1.8044,.4341;-5.2986,1.0239,.0418;-3.3285,1.7489,-1.0466;5.031,.1519,-1.3156;-5.3459,1.7915,-2.0858;-2.7073,1.8266,1.7572;-3.7444,.4448,2.1113;-4.2632,-1.3501,1.0743;-.1235,-3.8912,.4595;2.5432,-.7583,-.8852;-4.4215,-3.7816,.8307;1.4244,2.0648,2.1476;-2.3157,-5.1371,.5158;3.6341,3.1287,1.9703;5.3079,2.2769,.3405;-5.8448,.6294,.8975;-2.2625,1.9539,-1.074;-5.9215,2.0178,-2.9778; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF3/o #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 Triflumezopyrim CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 716 A 716 1148 745 102 102 2652.7208771929 42 42 42 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 -0.0460164313 0.000000 2.177740 0.000000 2.172615 2.172380 0.000000 6.631138 7.190554 7.278219 0.000000 4.690595 6.156057 4.924160 4.737030 0.000000 7.318841 8.402231 8.017407 2.282441 4.054401 0.000000 6.499885 7.969696 7.077172 4.028687 2.316289 2.334897 0.000000 10.721249 11.920254 12.024834 5.728356 8.313039 4.763695 6.307137 0.000000 8.858070 9.955012 10.340920 4.568919 7.373075 4.325189 5.854750 2.387455 0.000000 7.418632 8.765004 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0.2836618 0.0871687 0.0766023 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= 716 RedAO= T EigKep= 1.16D-06 NBF= 716 NBsUse= 712 1.00D-06 EigRej= 9.63D-07 NBFU= 712 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= 728 728 728 728 728 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.38983590168 -1439.38983590193 -0.000000000251 -1439.38983590 2 1.433987571125e+03 -8.673217652409e+03 3.147165384620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323496944 LenY= 11322941174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 2.6112 474.83 0.1459 0.000 102 103 0.70390 -1439.29387773 2 Singlet-A 3.4859 355.67 0.0223 0.000 102 105 0.69345 3 Singlet-A 3.5801 346.31 0.0004 0.000 102 104 0.70429 4 Singlet-A 3.6495 339.73 0.0006 0.000 101 103 0.70182 5 Singlet-A 3.9157 316.63 0.0001 0.000 100 103 0.11128 102 106 0.68311 6 Singlet-A 3.9466 314.15 0.0103 0.000 96 103 0.12165 97 103 -0.33431 98 103 0.15606 99 103 -0.36589 100 103 0.42127 102 106 -0.16745 7 Singlet-A 4.0353 307.25 0.0011 0.000 97 103 0.19347 99 103 0.39492 100 103 0.52207 100 104 0.13268 8 Singlet-A 4.1340 299.92 0.0148 0.000 97 103 -0.14273 98 103 0.57738 99 103 0.32060 100 104 -0.12225 9 Singlet-A 4.1846 296.29 0.0498 0.000 96 103 -0.11543 97 103 0.51160 98 103 0.23410 99 103 -0.27947 100 104 -0.21766 10 Singlet-A 4.1985 295.31 0.0021 0.000 97 103 0.13623 98 103 0.20819 98 104 -0.15002 99 104 0.10677 100 103 -0.12223 100 104 0.60735 PT24881.600S Fri Nov 3 16:44:03 2023 -24.70187 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0.35405 0.36195 0.36594 0.36717 0.36795 0.36930 0.37475 0.37965 0.38242 0.38267 0.38398 0.39064 0.39216 0.40268 0.40430 0.40982 0.41259 0.42146 0.42863 0.43265 0.44341 0.44844 0.45605 0.46082 0.46508 0.47166 0.47801 0.48254 0.48412 0.49147 0.49351 0.49989 0.50654 0.51646 0.51737 0.52174 0.52799 0.53080 0.53644 0.54029 0.54479 0.55362 0.56505 0.56744 0.57726 0.57769 0.57897 0.58396 0.58893 0.59681 0.59767 0.60830 0.61198 0.61664 0.62166 0.62496 0.62982 0.63632 0.64014 0.64324 0.64560 0.65062 0.65867 0.66255 0.66714 0.67180 0.67431 0.67918 0.68641 0.69210 0.69514 0.69749 0.70289 0.70806 0.71007 0.71740 0.72267 0.72571 0.73138 0.73348 0.73615 0.74340 0.74588 0.75371 0.75715 0.75890 0.76662 0.76868 0.77321 0.77932 0.78801 0.78981 0.79421 0.80548 0.81451 0.81666 0.82929 0.83251 0.83832 0.84764 0.85538 0.85543 0.86246 0.86790 0.87606 0.87707 0.88243 0.89342 0.90026 0.90861 0.91096 0.91994 0.92884 0.93275 0.93963 0.94255 0.94727 0.95384 0.95779 0.96127 0.96661 0.97102 0.97262 0.97705 0.99680 1.00736 1.01144 1.01701 1.02440 1.03298 1.04423 1.04969 1.05352 1.06011 1.06548 1.06953 1.07665 1.08496 1.08873 1.09530 1.09990 1.10549 1.11186 1.11835 1.13060 1.13754 1.14789 1.15005 1.15879 1.16543 1.17680 1.18089 1.20107 1.21055 1.22800 1.23766 1.24919 1.25761 1.26989 1.27707 1.29716 1.30559 1.32637 1.33279 1.34034 1.34882 1.35898 1.36377 1.37860 1.38644 1.39092 1.39538 1.41393 1.43403 1.43603 1.44335 1.44740 1.45737 1.45951 1.46343 1.46700 1.47786 1.47913 1.49164 1.49267 1.50383 1.51002 1.51477 1.51574 1.52322 1.52657 1.53721 1.53892 1.54370 1.54987 1.55267 1.55727 1.56437 1.56898 1.57653 1.58328 1.58712 1.59568 1.60490 1.60764 1.61410 1.63847 1.64970 1.65376 1.65655 1.66972 1.67597 1.69132 1.69445 1.70266 1.70723 1.71204 1.72148 1.72571 1.72894 1.75303 1.75791 1.75949 1.76807 1.77470 1.78069 1.78399 1.79307 1.79739 1.80172 1.82013 1.82613 1.83238 1.84441 1.85149 1.85688 1.86661 1.87149 1.88296 1.89140 1.90343 1.91445 1.92121 1.93317 1.94112 1.94640 1.95707 1.96257 1.96902 1.97144 1.98555 1.98673 2.00209 2.00645 2.01407 2.02552 2.03612 2.05004 2.05506 2.07111 2.07680 2.08408 2.09980 2.10660 2.11365 2.12831 2.14584 2.14816 2.15807 2.16903 2.18052 2.18944 2.19581 2.21511 2.23837 2.24140 2.25742 2.27387 2.28194 2.29760 2.31180 2.31459 2.34078 2.35269 2.36974 2.37425 2.38382 2.39756 2.40912 2.41427 2.41892 2.43058 2.44013 2.46019 2.47136 2.48120 2.49372 2.51209 2.52740 2.57265 2.58014 2.58962 2.60063 2.62100 2.65368 2.66016 2.66488 2.66766 2.67533 2.68158 2.68805 2.69996 2.70233 2.71744 2.72042 2.72827 2.73006 2.74610 2.74899 2.76061 2.77042 2.78411 2.79080 2.80029 2.80569 2.81055 2.81170 2.82023 2.82591 2.83111 2.83531 2.84512 2.85485 2.86251 2.86762 2.87528 2.88013 2.88617 2.89193 2.89957 2.90722 2.91141 2.92366 2.93166 2.93798 2.94405 2.94816 2.96178 2.96677 2.97723 2.98474 2.99625 3.00641 3.01311 3.02577 3.04468 3.05577 3.08822 3.11751 3.18977 3.20725 3.21236 3.23438 3.26197 3.27677 3.31541 3.32974 3.35921 3.36360 3.37350 3.38580 3.39892 3.40608 3.43506 3.45355 3.49825 3.51022 3.52452 3.53253 3.56680 3.57091 3.59213 3.60041 3.60890 3.63535 3.64252 3.65905 3.66924 3.71510 3.73166 3.75610 3.76056 3.76483 3.77245 3.78301 3.79432 3.79748 3.80069 3.80702 3.85534 3.85780 3.90141 3.91193 3.93090 3.93303 3.93928 3.94033 3.97239 3.98289 3.99200 4.01077 4.03243 4.09428 4.12158 4.14915 4.16742 4.17319 4.18586 4.21498 4.26586 4.28537 4.36763 4.40063 4.43250 4.48616 4.71624 4.85248 4.86020 4.87082 4.92170 4.93181 4.94897 5.07679 5.08281 5.12504 5.25405 5.25759 5.30672 5.33119 5.80507 5.82574 6.34361 6.36461 6.38082 6.40424 6.41137 6.43178 6.48269 6.73968 6.75499 23.51850 23.62558 23.67227 23.74533 23.80412 23.85202 23.89164 23.91167 23.92380 23.94466 23.95481 23.96899 23.97404 24.03849 24.06213 24.07433 24.08013 24.09915 24.12773 24.18866 35.52632 35.59170 35.60975 35.63484 50.05340 50.07586 66.77154 66.78102 66.83303 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 42 F F F O O N N N N C 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 -0.122320 -0.124124 -0.071534 -0.253511 -0.273812 0.270315 0.073268 -0.050177 -0.068317 -0.112652 1.010110 -0.871048 -0.980869 -0.859891 1.431975 0.256095 0.398161 0.829800 -0.492858 -0.458239 -0.189407 -0.303435 -0.535981 -0.505167 -0.473018 -0.373919 -0.110502 0.883300 -0.006974 0.244042 0.171051 0.134924 0.203263 0.156350 0.155301 0.134323 0.153688 0.127038 0.141039 0.130426 0.181289 0.151997 -0.00000 8.7502 4.6505 2.7125 10.2738 -177.1259 -157.5790 -165.6971 25.2727 -0.8771 -6.9984 -10.3253 9.2217 1.1036 25.2727 -0.8771 -6.9984 9.8202 94.4575 -10.4892 18.3242 37.1698 75.5986 -18.6768 -3.6848 -17.9181 4.7761 -13785.1780 -3200.8151 -1345.3544 464.8699 75.8357 250.3008 -113.7823 109.1119 -28.3065 -2547.1164 -2293.3859 -814.0116 -85.1578 -21.9721 -6.9832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Electronic spectrum Triflumezopyrim CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.3898359 RMSD=8.561e-09 PG=C01 [X(C20H13F3N4O2)] 0 4.4685857877 -0.4440343322 -2.393114907 0 5.8726516964 1.105460237 -1.7846611544 0 5.8140704791 -0.7885985544 -0.7224259779 0 -0.7071714564 1.9533300431 0.9886253057 0 1.2981360599 -2.3121531718 0.515504275 0 -1.9525575945 0.0430242821 1.0849763575 0 -0.9931667725 -2.0574757743 0.7397062388 0 -6.0229612864 1.3036392138 -1.0446843926 0 -4.0326153112 2.0323879907 -2.1434981792 0 -2.1087352336 -1.2905582986 0.9322945299 0 0.4832051207 -0.0855897222 0.7615449218 0 -3.1197654939 0.9070325068 1.3448285368 0 -0.6737981228 0.7288814923 0.9430442469 0 0.4161105328 -1.4851696204 0.6635814963 0 1.8109006387 0.5682654886 0.6492687957 0 -3.3671897972 -1.9366699599 0.9592931874 0 -1.0824651612 -3.4122104086 0.5985891643 0 -3.921788439 1.2199612943 0.1048010134 0 2.766653122 0.0937525533 -0.2600634159 0 -3.4504720841 -3.3014035043 0.8131646084 0 2.1488881397 1.6716176109 1.4484797676 0 -2.2833984603 -4.0630398725 0.6335298059 0 4.009128275 0.7114072958 -0.3667327885 0 3.3968261971 2.2777933582 1.3422688309 0 4.3383579567 1.804429138 0.4340875842 0 -5.2985872748 1.0239192568 0.0417648059 0 -3.3285353657 1.7489330146 -1.0466431326 0 5.0309754785 0.1519188778 -1.3155962263 0 -5.3459459945 1.7915316616 -2.0857716354 0 -2.7073306923 1.8266030575 1.7571925996 0 -3.7444163208 0.4447914757 2.1112970689 0 -4.2632013911 -1.3501082578 1.0743133611 0 -0.1234548194 -3.8912347594 0.459465404 0 2.5432247066 -0.7582770481 -0.8851732169 0 -4.4215447462 -3.7815920449 0.8306670635 0 1.4244206797 2.0648117436 2.1476014271 0 -2.3156893312 -5.1370728157 0.5158364697 0 3.6341457813 3.1286790552 1.9702802928 0 5.3078848543 2.2769210674 0.3404585717 0 -5.8448272613 0.6293578086 0.8974896728 0 -2.2624657781 1.9539014884 -1.0740244036 0 -5.9215334471 2.0178360608 -2.9778485615 Gaussian 16 3-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C20H13F3N4O2)] 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 0 385.2348095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4686,-.444,-2.3931;5.8727,1.1055,-1.7847;5.8141,-.7886,-.7224;-.7072,1.9533,.9886;1.2981,-2.3122,.5155;-1.9526,.043,1.085;-.9932,-2.0575,.7397;-6.023,1.3036,-1.0447;-4.0326,2.0324,-2.1435;-2.1087,-1.2906,.9323;.4832,-.0856,.7615;-3.1198,.907,1.3448;-.6738,.7289,.943;.4161,-1.4852,.6636;1.8109,.5683,.6493;-3.3672,-1.9367,.9593;-1.0825,-3.4122,.5986;-3.9218,1.22,.1048;2.7667,.0938,-.2601;-3.4505,-3.3014,.8132;2.1489,1.6716,1.4485;-2.2834,-4.063,.6335;4.0091,.7114,-.3667;3.3968,2.2778,1.3423;4.3384,1.8044,.4341;-5.2986,1.0239,.0418;-3.3285,1.7489,-1.0466;5.031,.1519,-1.3156;-5.3459,1.7915,-2.0858;-2.7073,1.8266,1.7572;-3.7444,.4448,2.1113;-4.2632,-1.3501,1.0743;-.1235,-3.8912,.4595;2.5432,-.7583,-.8852;-4.4215,-3.7816,.8307;1.4244,2.0648,2.1476;-2.3157,-5.1371,.5158;3.6341,3.1287,1.9703;5.3079,2.2769,.3405;-5.8448,.6294,.8975;-2.2625,1.9539,-1.074;-5.9215,2.0178,-2.9778; oldchk=/home/apulgar/almacen/pesticidas/G4/Triflumezopyrim/gaussian/gas/CONF3/o #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 Triflumezopyrim CONF3 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 19 19 19 16 16 14 14 14 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1422 A 1248 A 1248 1825 1422 102 102 2652.7208771929 42 42 42 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 -0.0460164313 0.000000 2.177740 0.000000 2.172615 2.172380 0.000000 6.631138 7.190554 7.278219 0.000000 4.690595 6.156057 4.924160 4.737030 0.000000 7.318841 8.402231 8.017407 2.282441 4.054401 0.000000 6.499885 7.969696 7.077172 4.028687 2.316289 2.334897 0.000000 10.721249 11.920254 12.024834 5.728356 8.313039 4.763695 6.307137 0.000000 8.858070 9.955012 10.340920 4.568919 7.373075 4.325189 5.854750 2.387455 0.000000 7.418632 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;6;7;8;9;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nF0F0F0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6616,.0868,-2.2421;-6.0836,-1.2121,-1.2255;-5.8986,.8709,-.6374;.6066,-1.7085,1.3627;-1.2695,2.423,.0023;1.9224,.1112,.9541;1.0203,2.1185,.1738;5.8203,-1.7984,-1.0087;3.7471,-2.6657,-1.8147;2.117,1.3647,.4881;-.5215,.2772,.7222;3.0709,-.7239,1.354;.6142,-.5274,1.0349;-.4104,1.6116,.2981;-1.8758,-.3212,.8266;3.3971,1.9391,.3059;1.1496,3.3983,-.2829;3.7909,-1.3522,.1853;-2.8634,-.0245,-.1232;3.5204,3.2278,-.1577;-2.2075,-1.1931,1.8755;2.3729,3.9819,-.4558;-4.131,-.5904,-.0258;-3.4801,-1.7475,1.9709;-4.4535,-1.4523,1.0219;5.1681,-1.2415,.015;3.1159,-2.1038,-.7827;-5.1837,-.2171,-1.0307;5.0693,-2.4806,-1.8752;2.6498,-1.5029,1.9877;3.7534,-.1275,1.9621;4.2768,1.3531,.5129;.2019,3.8773,-.4854;-2.6451,.6487,-.9392;4.5074,3.6524,-.2973;-1.4595,-1.4483,2.6128;2.4366,4.997,-.8217;-3.712,-2.4183,2.7901;-5.4429,-1.8871,1.0856;5.7749,-.6865,.7292;2.0433,-2.2587,-.7125;5.5858,-2.9337,-2.7156; 0.2836618 0.0871687 0.0766023 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= 1248 RedAO= T EigKep= 1.13D-06 NBF= 1248 NBsUse= 1243 1.00D-06 EigRej= 7.74D-07 NBFU= 1243 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= 1353 1353 1353 1353 1353 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1439.39368974081 -1439.44156790286 -0.047878162044 -1439.48947348761 -0.047905584752 -1439.49023817875 -0.000764691136 -1439.49039001020 -0.000151831450 -1439.49040257071 -0.000012560515 -1439.49040444594 -0.000001875229 -1439.49040461457 -0.000000168628 -1439.49040465858 -0.000000044011 -1439.49040466036 -0.000000001784 -1439.49040466096 -0.000000000600 -1439.49040466076 0.000000000206 -1439.49040466102 -0.000000000262 -1439.49040466 13 1.433468468208e+03 -8.673420841366e+03 3.147787107736e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320552716 LenY= 11318529210 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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0.72502 0.72958 0.73366 0.73746 0.74146 0.74390 0.74976 0.75637 0.75742 0.76039 0.76276 0.76655 0.77170 0.77550 0.77780 0.78002 0.78318 0.78970 0.79246 0.79823 0.80221 0.80927 0.81661 0.81829 0.82286 0.82470 0.83248 0.83394 0.84152 0.84845 0.85185 0.85563 0.86034 0.86409 0.87103 0.87304 0.88072 0.88412 0.88784 0.89549 0.89677 0.90185 0.90455 0.91086 0.91304 0.92445 0.93325 0.93731 0.94376 0.94527 0.94969 0.95394 0.96050 0.97164 0.97593 0.97691 0.97842 0.98367 0.98843 0.99801 1.00521 1.01122 1.01582 1.01843 1.02994 1.03500 1.03864 1.04035 1.04796 1.05266 1.05540 1.06432 1.07023 1.07245 1.07652 1.08335 1.08531 1.09280 1.09985 1.10700 1.11090 1.11568 1.12217 1.12431 1.12914 1.13445 1.14160 1.14522 1.14941 1.15150 1.15214 1.15725 1.16132 1.16498 1.16611 1.17108 1.18026 1.18178 1.18456 1.19017 1.19182 1.19236 1.20169 1.20523 1.20988 1.21348 1.21899 1.22190 1.22686 1.22847 1.23540 1.24156 1.24320 1.24398 1.24610 1.24812 1.25830 1.26252 1.26571 1.26889 1.27436 1.27896 1.27950 1.28338 1.28875 1.29428 1.29729 1.29897 1.30484 1.30845 1.31197 1.31455 1.31623 1.32338 1.32806 1.33180 1.33289 1.33958 1.34309 1.34933 1.34983 1.35040 1.35341 1.36290 1.36480 1.36935 1.36978 1.37410 1.38069 1.39167 1.39465 1.39721 1.39874 1.40564 1.40829 1.41155 1.41693 1.42298 1.42523 1.43288 1.43452 1.43690 1.43805 1.44679 1.44771 1.45508 1.45689 1.46273 1.46508 1.46897 1.47159 1.47662 1.48231 1.48347 1.48942 1.49291 1.49317 1.50318 1.50840 1.51177 1.51337 1.51924 1.52193 1.52862 1.53264 1.53394 1.55111 1.55365 1.55830 1.56599 1.56665 1.57428 1.57937 1.58575 1.58772 1.59509 1.60283 1.61099 1.61932 1.62360 1.63178 1.63637 1.64789 1.64893 1.65172 1.65604 1.65899 1.66393 1.67390 1.67548 1.68459 1.68977 1.69505 1.70211 1.70935 1.71432 1.71765 1.72317 1.73026 1.73135 1.74100 1.74638 1.75245 1.75610 1.76175 1.77139 1.77633 1.78139 1.79409 1.80139 1.80532 1.81782 1.82039 1.82614 1.83251 1.84312 1.84646 1.85092 1.85755 1.86766 1.87695 1.87864 1.89038 1.89854 1.90145 1.90670 1.90845 1.92056 1.92928 1.94035 1.94487 1.94572 1.95876 1.96693 1.97449 1.97514 1.98360 1.98973 1.99650 2.00657 2.01018 2.01520 2.02218 2.02607 2.03830 2.04575 2.05600 2.06289 2.06478 2.08430 2.09112 2.09469 2.10192 2.11088 2.11686 2.12527 2.13963 2.14065 2.14555 2.15059 2.15812 2.16455 2.17171 2.18138 2.19171 2.21029 2.21091 2.21944 2.22525 2.23903 2.25133 2.25657 2.26875 2.27545 2.29046 2.30129 2.31064 2.31597 2.33534 2.34180 2.35412 2.36289 2.38090 2.38683 2.39009 2.39835 2.41496 2.42107 2.43190 2.45102 2.45671 2.46755 2.47257 2.47854 2.49156 2.49453 2.50106 2.51343 2.52010 2.53453 2.54214 2.54570 2.56394 2.58044 2.58754 2.59168 2.60207 2.61046 2.62112 2.62543 2.63420 2.64832 2.64905 2.65905 2.67288 2.68661 2.69273 2.70832 2.71567 2.71908 2.72531 2.73153 2.74870 2.75401 2.76024 2.77404 2.77517 2.78338 2.79388 2.79624 2.80429 2.81349 2.81485 2.82315 2.82512 2.83506 2.84113 2.84327 2.84732 2.84994 2.85770 2.86584 2.87215 2.87498 2.88213 2.88723 2.89887 2.90000 2.90114 2.90622 2.91277 2.92600 2.93291 2.93751 2.94573 2.94898 2.95360 2.95463 2.96396 2.96616 2.97285 2.98166 2.98990 2.99302 2.99759 3.00062 3.01787 3.02292 3.02814 3.03904 3.05352 3.05588 3.06179 3.07326 3.07689 3.08521 3.09154 3.10729 3.11005 3.11341 3.12087 3.13902 3.14052 3.14367 3.14940 3.16311 3.17425 3.18014 3.18815 3.19996 3.20277 3.21297 3.21537 3.22302 3.22609 3.23565 3.24284 3.25084 3.25831 3.26134 3.26846 3.27003 3.27814 3.28196 3.29096 3.29640 3.30129 3.30581 3.31048 3.31930 3.32859 3.33281 3.33691 3.34283 3.34599 3.35929 3.36371 3.37312 3.38156 3.38536 3.39720 3.40630 3.41847 3.42015 3.43235 3.43700 3.43925 3.45869 3.46277 3.46847 3.48697 3.49241 3.49619 3.50457 3.51400 3.51978 3.52618 3.52867 3.53837 3.54643 3.55042 3.56383 3.56669 3.56984 3.57395 3.58092 3.58586 3.59983 3.60759 3.61760 3.61912 3.62686 3.63362 3.64183 3.64955 3.65373 3.66040 3.67036 3.67991 3.68343 3.69373 3.70693 3.71250 3.72372 3.73710 3.74532 3.75270 3.75791 3.75915 3.76603 3.77455 3.77824 3.79386 3.80531 3.82562 3.84018 3.84461 3.85938 3.87554 3.88515 3.89139 3.90163 3.92074 3.92507 3.94003 3.95039 3.95308 3.96275 3.96995 3.98021 3.99077 4.00007 4.02447 4.03348 4.04358 4.05405 4.06296 4.07402 4.08147 4.08920 4.09508 4.11323 4.12154 4.13644 4.14168 4.14329 4.15387 4.17080 4.17279 4.17924 4.18482 4.18674 4.19454 4.20374 4.21589 4.22248 4.23257 4.23578 4.24333 4.25857 4.27359 4.27814 4.28854 4.29441 4.31218 4.31524 4.33340 4.34501 4.35366 4.35494 4.35665 4.36835 4.37188 4.37641 4.38216 4.39202 4.39710 4.40631 4.41108 4.41741 4.42665 4.43076 4.43613 4.45104 4.46032 4.46746 4.48135 4.48997 4.50482 4.50864 4.51741 4.52380 4.53606 4.55205 4.55505 4.56709 4.58848 4.59559 4.60165 4.62035 4.62631 4.63485 4.64857 4.65570 4.66143 4.66905 4.67573 4.67869 4.68768 4.69572 4.70492 4.71845 4.72363 4.73059 4.73438 4.74397 4.74636 4.75738 4.76581 4.77559 4.79058 4.79567 4.80437 4.81420 4.82111 4.82481 4.82822 4.83395 4.87702 4.89137 4.90149 4.91215 4.91368 4.94052 4.94209 4.95334 4.96548 4.97992 4.98459 5.00544 5.02007 5.03583 5.07632 5.09859 5.11613 5.13739 5.14886 5.16034 5.16538 5.18154 5.18574 5.20048 5.20617 5.22773 5.24289 5.25495 5.29836 5.30729 5.35025 5.38074 5.38357 5.40939 5.43742 5.45940 5.48804 5.50526 5.53434 5.53733 5.55455 5.60648 5.62879 5.64804 5.65653 5.68676 5.72318 5.74694 5.76769 5.78099 5.80939 5.83777 5.86834 5.88146 5.90324 5.91526 5.92108 5.94393 5.95703 5.96762 5.98122 5.99765 6.03181 6.05921 6.07679 6.17902 6.19400 6.26015 6.28908 6.30560 6.36330 6.42396 6.44704 6.49734 6.50518 6.54318 6.54489 6.54915 6.57003 6.58913 6.60761 6.61134 6.62008 6.62953 6.64172 6.65327 6.69145 6.69580 6.74069 6.74363 6.75318 6.75367 6.80056 6.85015 6.85298 6.86640 6.86961 6.90220 6.91667 6.93999 7.02688 7.02808 7.06070 7.06680 7.06908 7.08975 7.10225 7.10857 7.11559 7.13282 7.18203 7.18588 7.19068 7.19607 7.20468 7.23186 7.24510 7.25550 7.27054 7.28141 7.28787 7.29515 7.30685 7.32782 7.33044 7.33537 7.34123 7.34718 7.35123 7.35663 7.36623 7.37548 7.38366 7.38602 7.39916 7.41263 7.43143 7.44017 7.44816 7.45776 7.46716 7.47077 7.47814 7.49268 7.49778 7.50317 7.52249 7.53108 7.55048 7.56148 7.56882 7.60795 7.62421 7.64541 7.64578 7.66822 7.67073 7.68546 7.70137 7.70915 7.73549 7.74898 7.75658 7.78063 7.79984 7.81734 7.82966 7.88254 7.89727 7.91910 7.92664 7.93182 7.93793 7.96915 7.98199 7.98890 7.99456 8.00776 8.02648 8.05712 8.06716 8.11898 8.12309 8.13238 8.14763 8.16938 8.18128 8.22514 8.25015 8.26159 8.29718 8.30527 8.31733 8.34091 8.34873 8.41388 8.43307 8.46056 8.48340 8.49447 8.51096 8.59364 8.62903 8.84352 8.89265 9.01171 9.11235 9.14434 9.40177 10.35714 10.38527 10.42921 10.47311 10.51199 10.51436 10.52783 10.64204 10.65469 10.68767 10.82098 10.93842 10.99001 11.07341 11.13280 11.24859 11.38545 11.50109 11.55119 11.64542 14.42701 14.47404 14.53210 14.55268 14.68478 14.69520 14.85188 14.89156 15.09215 15.13069 19.30657 19.31682 19.33289 19.36813 19.36881 19.37528 19.38710 19.39420 19.41793 19.47226 19.47321 19.48032 19.63848 19.86572 19.87618 24.08255 24.26878 24.43581 24.43841 24.54055 24.75439 24.86218 24.97238 25.01992 25.05799 25.15660 25.17071 25.19077 25.36467 25.42885 25.43169 25.51128 25.52596 25.70966 25.80182 36.11771 36.19651 36.26510 36.33494 50.48003 50.50444 66.98291 67.05173 67.07099 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 42 F F F O O N N N N C 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 -0.513055 -0.514118 -0.446907 -0.772509 -0.797535 -0.512459 -1.007150 -0.909239 -0.943620 0.642099 0.854281 -0.460466 -0.000246 0.287020 0.694229 0.122396 0.360130 0.578210 -0.680666 -0.086873 -0.201777 -0.225808 0.363133 -0.264066 -0.449377 0.106544 0.327708 1.608537 0.640681 0.217232 0.178121 0.173684 0.211869 0.148016 0.152350 0.138869 0.155851 0.131514 0.143025 0.163579 0.226715 0.160076 -0.00000 8.5352 4.5542 2.5970 10.0168 -175.8921 -157.1298 -165.0145 24.5486 -0.6816 -6.5616 -9.8800 8.8823 0.9977 24.5486 -0.6816 -6.5616 5.4924 91.5998 -11.8790 16.6622 36.5794 72.3377 -19.1136 -3.4079 -18.0808 4.3428 -13680.2066 -3201.7125 -1341.0274 447.2988 82.5619 242.4473 -108.3666 113.6279 -25.7375 -2536.7557 -2284.0826 -811.3003 -78.5658 -19.4816 -8.9251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-11-03T00:00:00.000 0 Single Point Triflumezopyrim CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.4904047 RMSD=3.759e-09 Dipole=-3.2185772,-1.6225019,1.5933921 Quadrupole=-8.9996585,9.742561,-0.7429025,17.3950185,-3.4254286,1.9163987 PG=C01 [X(C20H13F3N4O2)] 0 4.4685857877 -0.4440343322 -2.393114907 0 5.8726516964 1.105460237 -1.7846611544 0 5.8140704791 -0.7885985544 -0.7224259779 0 -0.7071714564 1.9533300431 0.9886253057 0 1.2981360599 -2.3121531718 0.515504275 0 -1.9525575945 0.0430242821 1.0849763575 0 -0.9931667725 -2.0574757743 0.7397062388 0 -6.0229612864 1.3036392138 -1.0446843926 0 -4.0326153112 2.0323879907 -2.1434981792 0 -2.1087352336 -1.2905582986 0.9322945299 0 0.4832051207 -0.0855897222 0.7615449218 0 -3.1197654939 0.9070325068 1.3448285368 0 -0.6737981228 0.7288814923 0.9430442469 0 0.4161105328 -1.4851696204 0.6635814963 0 1.8109006387 0.5682654886 0.6492687957 0 -3.3671897972 -1.9366699599 0.9592931874 0 -1.0824651612 -3.4122104086 0.5985891643 0 -3.921788439 1.2199612943 0.1048010134 0 2.766653122 0.0937525533 -0.2600634159 0 -3.4504720841 -3.3014035043 0.8131646084 0 2.1488881397 1.6716176109 1.4484797676 0 -2.2833984603 -4.0630398725 0.6335298059 0 4.009128275 0.7114072958 -0.3667327885 0 3.3968261971 2.2777933582 1.3422688309 0 4.3383579567 1.804429138 0.4340875842 0 -5.2985872748 1.0239192568 0.0417648059 0 -3.3285353657 1.7489330146 -1.0466431326 0 5.0309754785 0.1519188778 -1.3155962263 0 -5.3459459945 1.7915316616 -2.0857716354 0 -2.7073306923 1.8266030575 1.7571925996 0 -3.7444163208 0.4447914757 2.1112970689 0 -4.2632013911 -1.3501082578 1.0743133611 0 -0.1234548194 -3.8912347594 0.459465404 0 2.5432247066 -0.7582770481 -0.8851732169 0 -4.4215447462 -3.7815920449 0.8306670635 0 1.4244206797 2.0648117436 2.1476014271 0 -2.3156893312 -5.1370728157 0.5158364697 0 3.6341457813 3.1286790552 1.9702802928 0 5.3078848543 2.2769210674 0.3404585717 0 -5.8448272613 0.6293578086 0.8974896728 0 -2.2624657781 1.9539014884 -1.0740244036 0 -5.9215334471 2.0178360608 -2.9778485615