Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization difenoconazole_RR CONF93 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508514/Gau-25948.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508514/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF93/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 difenoconazole_RR CONF93 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 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7287 1.7267 1.3938 1.4178 1.403 1.4109 1.3586 1.3657 1.3362 1.4361 1.3421 1.31 1.3075 1.3508 1.5374 1.5238 1.5204 1.5102 1.0977 1.0874 1.0911 1.09 1.098 1.3937 1.3917 1.0889 1.0906 1.0903 1.3865 1.3828 1.0807 1.3875 1.0817 1.3861 1.0816 1.0786 1.0788 1.389 1.3856 1.3843 1.0822 1.3857 1.0817 1.3863 1.0809 1.385 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.9026 108.0707 120.2247 121.5199 109.5814 128.6718 102.6901 102.5382 107.0864 111.5616 110.214 106.9324 110.9263 110.0429 101.7728 110.0784 109.8069 114.9134 110.2895 109.6894 111.5998 108.0291 109.2747 110.6366 109.0891 108.1374 102.8319 108.8153 111.2989 113.548 111.4092 108.83 123.3987 119.6354 116.9513 110.9397 110.2023 111.1796 107.6404 108.3351 108.4312 121.7046 116.4146 121.8721 122.2858 118.9872 118.7207 119.5226 119.4589 121.0174 119.3749 120.7061 119.9189 122.7121 117.2697 119.9667 110.2683 123.1576 126.5726 114.9192 121.7664 123.3113 121.8954 117.7627 120.2763 119.756 120.5896 119.6541 119.954 119.7144 120.33 119.8378 119.9776 120.1832 119.6827 120.0657 120.25 119.6969 119.8139 120.4891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 5.5894 -111.0953 126.3439 -22.7742 -145.0723 94.069 15.9977 135.6986 -104.3036 -29.3493 -150.046 90.0323 -31.8834 150.7314 -49.1435 133.7963 175.4157 0.4417 -92.3824 29.454 146.8818 81.5488 -156.6147 -39.1869 -0.562 179.8583 -175.073 5.3474 -0.1953 179.1918 0.4067 179.9685 -0.1285 -179.5049 57.2481 -63.0703 178.0922 -59.5301 -179.8485 61.314 179.9069 59.5885 -59.249 48.3913 -133.043 166.8161 -14.6182 -75.0578 103.5079 31.2078 148.6011 -88.0971 150.1197 -92.487 30.8148 -85.2847 32.1086 155.4104 -61.3745 179.5115 59.255 -175.5351 65.3509 -54.9056 59.5548 -59.5593 -179.8158 1.0247 179.9138 -177.5768 1.3123 179.5931 0.5155 -1.7501 179.1723 179.0293 -0.5985 0.0846 -179.5432 0.7742 -179.3315 179.8542 -0.2515 -178.437 -1.1199 1.1849 178.5019 178.1644 0.704 -1.7307 -179.1911 -177.3838 2.4238 -0.3961 179.4115 176.9507 -2.5879 -0.1592 -179.6979 0.4644 -179.9653 -179.345 0.2254 0.642 -179.8247 -179.8222 -0.2889 179.8828 0.0203 0.3134 -179.5491 179.5628 -0.5749 0.0303 179.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2710.1189798470 44 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= 712 RedAO= T EigKep= 1.57D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.29D-07 NBFU= 709 Berny optimization. local minimum Step number 19 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00362 0.00396 0.00596 0.00785 0.00933 0.01047 0.01564 0.01838 0.02202 0.02229 0.02253 0.02257 0.02260 0.02263 0.02266 0.02268 0.02277 0.02278 0.02280 0.02282 0.02283 0.02287 0.02288 0.02302 0.02539 0.02614 0.02645 0.03302 0.03610 0.04122 0.04516 0.04739 0.05176 0.05344 0.05548 0.05793 0.05863 0.05888 0.06950 0.08362 0.09309 0.09706 0.10561 0.10976 0.11184 0.12790 0.15090 0.15477 0.15614 0.15961 0.15987 0.15997 0.16000 0.16000 0.16001 0.16007 0.16010 0.16031 0.16236 0.16323 0.19701 0.20812 0.22008 0.22245 0.22566 0.22995 0.23134 0.23633 0.23838 0.24142 0.24454 0.24759 0.24895 0.25006 0.26072 0.27643 0.28034 0.29990 0.31345 0.32545 0.32830 0.33005 0.33803 0.33933 0.34582 0.34696 0.34759 0.34808 0.34840 0.34948 0.35264 0.35744 0.35791 0.35812 0.35883 0.35892 0.36029 0.36158 0.36176 0.36242 0.37794 0.39588 0.40678 0.40812 0.42993 0.43508 0.43662 0.43898 0.44971 0.45791 0.47430 0.47839 0.47989 0.48143 0.48191 0.48369 0.48697 0.51176 0.51697 0.52458 0.54290 0.54955 0.57184 0.62468 0.68011 -1.71243237e-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 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32650 3.32265 2.67268 2.72005 2.69949 2.70516 2.59930 2.61623 2.56865 2.73932 2.55641 2.49834 2.49528 2.57789 2.92166 2.89179 2.88114 2.86070 2.07135 2.05361 2.06217 2.05999 2.07358 2.64769 2.64444 2.06221 2.06670 2.06475 2.63175 2.62301 2.04424 2.63200 2.04270 2.63073 2.04568 2.03723 2.03947 2.63417 2.62763 2.62900 2.04647 2.63234 2.04613 2.63237 2.04522 2.62926 2.04512 1.90306 1.88318 2.09807 2.11931 1.91017 2.24799 1.78935 1.79190 1.86275 1.95454 1.91694 1.85568 1.93930 1.93292 1.76766 1.90544 1.90397 2.02534 1.92247 1.92995 1.94997 1.88073 1.90574 1.92482 1.89032 1.91209 1.79534 1.88573 1.92699 1.98869 1.94110 1.92131 2.16075 2.07944 2.04293 1.92240 1.92341 1.92810 1.89046 1.89519 1.90357 2.13017 2.02695 2.12604 2.13325 2.06047 2.08938 2.08350 2.09137 2.10831 2.08120 2.11987 2.08211 2.14489 2.03790 2.09919 1.92643 2.13984 2.21686 2.00691 2.12384 2.15239 2.11994 2.05328 2.10798 2.08761 2.09245 2.10312 2.08991 2.08059 2.11268 2.08481 2.10279 2.09556 2.08314 2.10372 2.09631 2.08425 2.08607 2.11286 0.20589 -1.81808 2.30983 -0.49846 -2.64367 1.52874 0.20427 2.29332 -1.88529 -0.50270 -2.61127 1.56996 -0.46823 2.72591 -0.94925 2.25948 3.04338 0.00695 -1.66963 0.44738 2.52294 1.34460 -2.82157 -0.74601 -0.00765 3.12293 -3.03405 0.09653 -0.00427 3.12717 0.00465 -3.12533 -0.00011 -3.13136 0.97326 -1.11801 3.07293 -1.05500 3.13691 1.04466 3.11951 1.02824 -1.06401 0.91554 -2.23835 2.97253 -0.18136 -1.25233 1.87696 0.60013 2.63664 -1.46263 2.66047 -1.58621 0.59770 -1.41340 0.62311 2.80702 -1.07315 3.12524 1.02049 -3.05591 1.14247 -0.96227 1.02170 -1.06310 3.11534 0.01267 -3.13736 -3.11686 0.01630 3.13207 0.00368 -0.02100 3.13380 3.13520 -0.00511 0.00157 -3.13873 0.00763 -3.13340 3.13580 -0.00522 -3.10298 -0.01572 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0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00005 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00000 0.00004 -0.00003 -0.00004 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 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-0.00012 -0.00013 -0.00012 -0.00012 -0.00013 0.00024 0.00025 0.00023 0.00023 0.00024 0.00022 0.00024 0.00025 0.00022 -0.00004 -0.00005 -0.00001 -0.00002 0.00004 0.00004 0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 3.32648 3.32262 2.67268 2.72005 2.69947 2.70515 2.59930 2.61623 2.56863 2.73933 2.55643 2.49835 2.49527 2.57789 2.92169 2.89180 2.88116 2.86070 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06221 2.06670 2.06475 2.63174 2.62302 2.04424 2.63200 2.04270 2.63072 2.04568 2.03723 2.03946 2.63417 2.62762 2.62898 2.04647 2.63234 2.04613 2.63238 2.04522 2.62925 2.04512 1.90309 1.88320 2.09803 2.11931 1.91020 2.24796 1.78931 1.79188 1.86275 1.95452 1.91696 1.85570 1.93927 1.93293 1.76768 1.90544 1.90397 2.02533 1.92247 1.92995 1.94999 1.88070 1.90573 1.92478 1.89037 1.91211 1.79536 1.88573 1.92699 1.98865 1.94111 1.92132 2.16076 2.07942 2.04294 1.92237 1.92341 1.92811 1.89046 1.89519 1.90359 2.13019 2.02695 2.12602 2.13326 2.06047 2.08939 2.08351 2.09138 2.10830 2.08119 2.11987 2.08212 2.14489 2.03789 2.09920 1.92641 2.13984 2.21687 2.00694 2.12382 2.15238 2.11990 2.05331 2.10799 2.08761 2.09243 2.10314 2.08990 2.08060 2.11267 2.08481 2.10279 2.09555 2.08315 2.10372 2.09631 2.08425 2.08607 2.11286 0.20579 -1.81820 2.30971 -0.49832 -2.64353 1.52888 0.20430 2.29334 -1.88527 -0.50265 -2.61119 1.57003 -0.46790 2.72624 -0.94969 2.25904 3.04343 0.00694 -1.66986 0.44710 2.52266 1.34446 -2.82177 -0.74621 -0.00749 3.12292 -3.03397 0.09644 -0.00441 3.12723 0.00442 -3.12537 0.00012 -3.13134 0.97334 -1.11787 3.07303 -1.05492 3.13705 1.04476 3.11961 1.02839 -1.06390 0.91555 -2.23837 2.97253 -0.18139 -1.25231 1.87695 0.60002 2.63653 -1.46276 2.66035 -1.58633 0.59757 -1.41352 0.62299 2.80689 -1.07291 3.12548 1.02072 -3.05568 1.14271 -0.96205 1.02194 -1.06285 3.11557 0.01263 -3.13741 -3.11687 0.01628 3.13211 0.00372 -0.02098 3.13380 3.13520 -0.00512 0.00158 -3.13874 0.00762 -3.13342 3.13581 -0.00524 -3.10298 -0.01570 0.03733 3.12460 3.10175 0.01124 -0.04037 -3.13089 -3.08247 0.06265 -0.01010 3.13502 3.07744 -0.06037 0.00250 -3.13531 0.00910 -3.14091 -3.13605 -0.00287 0.00597 -3.14089 -3.13948 -0.00315 3.14033 -0.00064 0.00711 -3.13386 3.13528 -0.00694 -0.00107 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001337 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.536900e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0913 1.0937 1.0926 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0372 107.8983 120.2104 121.4274 109.4446 128.8004 102.522 102.6682 106.728 111.9868 109.8325 106.3224 111.1135 110.7483 101.2796 109.1738 109.0895 116.0434 110.1497 110.5777 111.7252 107.7581 109.1911 110.2839 108.3076 109.5545 102.8653 108.0442 110.4086 113.9434 111.2169 110.0829 123.802 119.1429 117.0515 110.1456 110.2034 110.4719 108.3152 108.5864 109.0668 122.0497 116.1357 121.813 122.2265 118.0563 119.7129 119.3758 119.8267 120.7974 119.2441 121.4595 119.2963 122.8931 116.7632 120.275 110.3762 122.6037 127.0167 114.9872 121.6872 123.3228 121.4638 117.6441 120.7785 119.611 119.8887 120.5 119.743 119.2091 121.0476 119.4507 120.4809 120.0666 119.3551 120.5342 120.11 119.4187 119.5231 121.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 11.7968 -104.1685 132.3437 -28.5596 -151.4713 87.5905 11.7037 131.3977 -108.0194 -28.8026 -149.6145 89.952 -26.8277 156.1831 -54.388 129.4588 174.3727 0.3984 -95.6628 25.6332 144.5539 77.0401 -161.6639 -42.7432 -0.4384 178.9309 -173.8384 5.531 -0.2446 179.1734 0.2664 -179.0682 -0.0065 -179.4139 55.7637 -64.0572 176.0656 -60.4473 179.7318 59.8546 178.7347 58.9137 -60.9634 52.4568 -128.248 170.3134 -10.3914 -71.7535 107.5417 34.3852 151.0686 -83.8028 152.4336 -90.883 34.2456 -80.9816 35.7018 160.8304 -61.487 179.0628 58.4698 -175.0908 65.459 -55.134 58.5393 -60.9109 178.4961 0.7259 -179.7575 -178.5829 0.9337 179.4544 0.2109 -1.2033 179.5533 179.6338 -0.2925 0.0902 -179.8362 0.4369 -179.5306 179.6682 -0.2993 -177.7877 -0.9006 2.1379 179.025 177.7177 0.645 -2.3142 -179.3869 -176.6129 3.5891 -0.5794 179.6226 176.3246 -3.4587 0.1437 -179.6396 0.5216 -179.9602 -179.6817 -0.1635 0.3423 -179.9597 -179.8785 -0.1805 179.9275 -0.0364 0.4073 -179.5566 179.6383 -0.3979 -0.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0517248323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.119976 0.000000 2.943066 10.236119 0.000000 4.519679 11.156862 2.249460 0.000000 5.061292 5.854322 6.338669 6.283013 0.000000 4.462962 12.311814 2.870150 2.808991 7.793877 0.000000 4.551399 12.636647 3.145829 3.824556 8.593600 1.336230 0.000000 6.506039 14.397757 4.453880 4.084921 9.828663 2.174103 2.243163 0.000000 3.147450 10.255624 1.393817 1.402950 5.685933 2.459935 3.281657 4.303894 0.000000 4.316869 11.220204 1.417846 2.292414 7.322994 3.314079 3.538128 4.240147 2.301850 0.000000 3.436520 11.012771 2.425109 2.363909 6.382844 1.436088 2.419563 3.570853 1.537358 3.339826 0.000000 5.009816 11.389587 2.280694 1.410922 6.934472 3.617428 4.305138 4.473866 2.277495 1.520401 3.467323 0.000000 2.731949 8.907680 2.394288 2.411959 4.163548 3.788712 4.603408 5.759317 1.523849 3.443295 2.508262 3.233576 0.000000 4.775467 10.962443 2.400271 3.624464 7.734452 4.734896 4.725452 5.534989 3.548208 1.510230 4.705496 2.554782 4.332361 0.000000 1.728735 7.795281 2.954840 3.719721 3.658836 4.555366 5.104290 6.649959 2.569602 4.223585 3.242524 4.376960 1.393747 4.833757 0.000000 3.993787 8.935449 3.548132 2.733792 3.610840 4.683220 5.695957 6.487848 2.521137 4.285016 3.444805 3.587051 1.391668 5.141242 2.374338 0.000000 2.653962 6.605410 4.280305 4.829022 2.410032 5.865316 6.458723 7.974677 3.845796 5.467964 4.492702 5.471560 2.430160 5.926564 1.386505 2.757466 0.000000 4.489923 7.933930 4.711201 4.107019 2.343644 5.966553 6.940621 7.837646 3.812289 5.511568 4.643931 4.850953 2.429920 6.176777 2.763172 1.382759 2.401598 0.000000 3.956534 6.685773 5.003090 4.979991 1.358582 6.469515 7.267225 8.498254 4.329488 6.009752 5.073197 5.662091 2.806248 6.514640 2.396548 2.390321 1.387486 1.386106 0.000000 5.737443 13.427333 3.770018 3.034507 8.637753 1.342116 2.188348 1.307526 3.281803 3.774722 2.504461 3.743969 4.652506 5.229927 5.634222 5.279812 6.903476 6.613973 7.326422 0.000000 5.830290 13.890740 4.071345 4.406269 9.739309 2.066572 1.310010 1.350752 4.226511 4.050756 3.448289 4.716071 5.662521 5.198911 6.309661 6.633269 7.673248 7.943536 8.399785 2.073881 0.000000 5.322582 4.490184 6.960478 7.256336 1.365727 8.666114 9.322044 10.744166 6.530826 7.975906 7.268352 7.771405 5.027002 8.183374 4.232004 4.714891 2.869308 3.554681 2.361991 9.613525 10.520299 0.000000 5.269551 3.985222 6.779920 7.335134 2.408120 8.866721 9.408730 10.890294 6.609963 7.688518 7.544684 7.606630 5.197429 7.642055 4.357485 5.042517 3.160177 4.063021 2.950508 9.839481 10.590539 1.388971 0.000000 6.175158 3.985525 8.118741 8.440799 2.355441 9.632624 10.263998 11.756259 7.648828 9.215283 8.213801 9.049517 6.149708 9.462536 5.260928 5.865430 3.876539 4.678089 3.483821 10.617377 11.497227 1.385613 2.406199 0.000000 6.078274 2.697267 7.805871 8.576284 3.660556 9.988943 10.418198 12.020804 7.782402 8.713174 8.695450 8.766332 6.425354 8.509840 5.458495 6.387283 4.300902 5.443423 4.286327 11.022344 11.623271 2.398788 1.384326 2.774623 0.000000 6.886978 2.697765 8.999431 9.543624 3.628210 10.681623 11.204414 12.817214 8.687890 10.091244 9.288868 10.047911 7.222837 10.181050 6.210500 7.058592 4.858328 5.919134 4.673369 11.728272 12.462480 2.399491 2.777790 1.385724 2.405911 0.000000 6.835485 1.726737 8.852685 9.597068 4.127747 10.836319 11.267501 12.931823 8.739672 9.858990 9.497783 9.915269 7.334500 9.745369 6.287249 7.274939 5.025683 6.231539 4.988844 11.906160 12.513096 2.763449 2.397468 2.395677 1.386298 1.385006 0.000000 4.880887 12.178155 2.066432 2.761052 8.254582 2.935344 2.925149 3.392434 2.846656 1.097749 3.430178 2.161986 4.217923 2.145455 5.000413 5.103518 6.318255 6.397071 6.916608 3.217819 3.163647 8.937404 8.700755 10.136776 9.716005 11.026255 10.828296 0.000000 2.768441 10.544421 2.727605 3.315707 6.284068 2.052210 2.534259 4.194612 2.173574 3.898331 1.087448 4.302078 2.752765 5.090129 2.993976 3.877561 4.210547 4.887871 5.023853 3.312867 3.761992 7.035360 7.324431 7.874239 8.381138 8.873605 9.094711 4.003875 0.000000 4.104082 11.207666 3.347574 2.615119 6.199600 2.070606 3.247740 3.948416 2.156667 4.171448 1.091129 3.946725 2.728066 5.576364 3.574285 3.272815 4.621251 4.392869 4.964984 2.725525 4.106588 7.223069 7.678413 8.102673 8.898551 9.273512 9.623761 4.297864 1.764040 0.000000 6.035085 12.434996 3.214553 2.042236 7.874298 3.942197 4.625101 4.261633 3.171356 2.196320 4.100366 1.089974 4.222714 3.116401 5.426454 4.434169 6.515572 5.701293 6.626079 3.693561 4.739764 8.765829 8.620260 10.046632 9.793292 11.073098 10.952907 2.403124 5.033149 4.481925 0.000000 5.184808 10.790297 2.786333 2.078897 6.455399 4.595148 5.289646 5.569863 2.804776 2.176245 4.208668 1.098021 3.273479 2.656367 4.342737 3.374903 5.236397 4.451437 5.273666 4.795514 5.783596 7.241877 6.978528 8.573347 8.127025 9.534517 9.331227 3.052531 4.960761 4.613768 1.779400 0.000000 4.625787 10.960386 2.683975 4.380222 8.164521 4.941197 4.646892 5.740383 4.026087 2.154539 4.985907 3.490404 4.809513 1.088935 5.063013 5.804880 6.176314 6.798906 6.955430 5.580669 5.156175 8.491817 7.897471 9.709163 8.647565 10.334190 9.845111 2.487332 5.170860 5.966865 4.057496 3.691633 0.000000 5.860590 11.839476 3.343767 4.140611 8.599465 5.332606 5.317056 5.756328 4.363046 2.146572 5.484843 2.856414 5.227220 1.090599 5.849392 5.890310 6.917723 6.946219 7.400859 5.593563 5.553154 9.078176 8.502384 10.389134 9.365715 11.110956 10.640547 2.477221 5.980662 6.303927 3.055013 2.926446 1.759252 0.000000 4.618225 10.078146 2.671914 3.805153 7.014482 5.338683 5.472987 6.385284 3.674227 2.158556 5.028662 2.792509 4.073826 1.090302 4.467849 4.749206 5.376542 5.608686 5.879330 5.912936 6.087874 7.387563 6.753170 8.696816 7.596778 9.371100 8.874249 3.061778 5.370106 5.817400 3.518394 2.470771 1.766778 1.769197 0.000000 4.864105 9.904853 3.819568 2.339901 4.466933 4.615484 5.753337 6.161234 2.695713 4.254769 3.582022 3.226195 2.135939 5.225258 3.357557 1.080669 3.838070 2.125092 3.363520 4.938089 6.517832 5.638896 5.964883 6.786380 7.323647 8.009681 8.236723 4.989484 4.267058 3.277158 3.869257 3.053176 6.020868 5.816256 4.931543 0.000000 2.755119 5.814771 4.961429 5.796790 2.687853 6.573253 7.016083 8.711122 4.705824 6.203618 5.235877 6.382364 3.400469 6.529934 2.137177 3.838868 1.081662 3.388467 2.154489 7.701911 8.279660 2.650223 2.870875 3.421984 3.754171 4.199165 4.330062 7.026388 4.767859 5.431475 7.448670 6.153765 6.630900 7.558740 5.963115 4.919488 0.000000 5.571274 8.246014 5.623692 4.712371 2.562538 6.748993 7.808242 8.502684 4.668000 6.280899 5.480204 5.422719 3.407489 6.936663 3.844774 2.146930 3.381464 1.081607 2.141661 7.250850 8.737887 3.839640 4.440668 4.877050 5.809989 6.150520 6.538011 7.163296 5.820154 5.097516 6.153219 4.935439 7.646085 7.610730 6.335512 2.454437 4.283894 0.000000 6.213771 13.560223 4.228009 2.880601 8.464407 2.132606 3.215191 2.133885 3.462793 4.177717 2.839336 3.734687 4.675626 5.661282 5.814003 5.018569 6.980458 6.325847 7.200207 1.078555 3.131442 9.543659 9.849139 10.553261 11.099815 11.734568 11.976854 3.794628 3.796283 2.690004 3.566103 4.700884 6.177520 5.968307 6.233722 4.494207 7.867003 6.824926 0.000000 6.455953 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8.027568 10.339708 8.969213 10.292099 10.947669 9.310403 6.867152 3.862970 4.897454 10.525020 12.483836 4.280426 0.000000 6.378942 2.842026 7.950328 8.869383 4.542614 10.331134 10.677861 12.296036 8.098328 8.754036 9.110646 8.893777 6.843959 8.364540 5.900943 6.891038 4.903214 6.069397 4.998766 11.363973 11.852369 3.379381 2.140059 3.855476 1.080856 3.384850 2.144004 9.765992 8.813245 9.416652 9.908119 8.206966 8.450453 9.168516 7.412128 7.796763 4.383155 6.467181 11.491165 12.508484 2.459825 4.937181 0.000000 7.698815 2.844591 9.940248 10.477512 4.495334 11.493734 12.006125 13.647915 9.593831 11.074567 10.094932 11.041742 8.133086 11.200303 7.097737 7.968922 5.752030 6.813875 5.579708 12.554268 13.278310 3.379609 3.858633 2.142238 3.385502 1.080845 2.143535 11.984280 9.628377 10.035983 12.066475 10.560040 11.325525 12.146815 10.412650 8.914143 5.046808 7.004071 12.559469 14.040243 4.940768 2.473477 4.277460 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4488500 0.0639825 0.0628481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.148335 0.000000 3.045752 10.388202 0.000000 4.600727 11.333355 2.281224 0.000000 5.111380 5.905516 6.373883 6.319967 0.000000 4.465642 12.369224 2.893013 2.835946 7.861709 0.000000 4.559031 12.688147 3.223419 3.911628 8.674252 1.359271 0.000000 6.517163 14.476912 4.437922 4.095895 9.905625 2.194892 2.265494 0.000000 3.194202 10.366495 1.414320 1.428510 5.716418 2.480084 3.345622 4.319066 0.000000 4.464097 11.539685 1.439388 2.312066 7.440971 3.221767 3.509895 4.056053 2.323831 0.000000 3.431393 11.055378 2.455197 2.381681 6.440346 1.449586 2.450245 3.604472 1.546077 3.305506 0.000000 5.145994 11.706379 2.292343 1.431508 7.042811 3.584140 4.337159 4.365139 2.312312 1.524635 3.469016 0.000000 2.771161 9.002373 2.410516 2.440744 4.188225 3.821489 4.662149 5.793809 1.530268 3.512354 2.531480 3.309305 0.000000 4.998892 11.472520 2.407237 3.667829 7.966694 4.622702 4.638657 5.267541 3.597353 1.513820 4.687259 2.577371 4.465706 0.000000 1.760308 7.856111 3.003251 3.763888 3.684706 4.574639 5.142247 6.676481 2.586577 4.336961 3.249123 4.484091 1.401098 5.035356 0.000000 4.040764 9.044827 3.538625 2.738330 3.630661 4.745745 5.779761 6.550090 2.526990 4.325188 3.502010 3.632334 1.399377 5.247216 2.388455 0.000000 2.682904 6.645919 4.321971 4.870979 2.431599 5.899424 6.505993 8.016812 3.866110 5.588909 4.516125 5.584375 2.441269 6.154000 1.392664 2.772446 0.000000 4.536112 8.033426 4.710814 4.118711 2.356801 6.033147 7.024408 7.908320 3.824371 5.575521 4.703019 4.914825 2.440601 6.325520 2.777872 1.388040 2.415142 0.000000 3.992043 6.753023 5.020682 5.005626 1.375492 6.520187 7.331885 8.555919 4.343908 6.106317 5.114588 5.754279 2.814561 6.715008 2.404656 2.398469 1.392795 1.392121 0.000000 5.744022 13.503627 3.739595 3.010474 8.707745 1.352796 2.214033 1.320446 3.275587 3.588052 2.527629 3.617243 4.674725 5.007288 5.650961 5.333124 6.938279 6.677259 7.377217 0.000000 5.842865 13.956369 4.109238 4.472019 9.821697 2.091585 1.322067 1.364162 4.274845 3.953021 3.484474 4.694076 5.715047 5.009308 6.347021 6.711172 7.721858 8.024774 8.464530 2.096326 0.000000 5.351304 4.523151 7.027394 7.338559 1.384450 8.722749 9.385028 10.815579 6.582554 8.156163 7.311869 7.948620 5.070406 8.502457 4.258444 4.766459 2.881383 3.603053 2.392714 9.679373 10.589995 0.000000 5.330535 4.021365 6.903191 7.505238 2.423711 8.975436 9.519309 11.011286 6.728140 7.957535 7.639743 7.880131 5.301264 8.055601 4.430998 5.151646 3.201689 4.154712 3.007316 9.957470 10.707586 1.393941 0.000000 6.169243 4.022098 8.161692 8.470431 2.374134 9.629994 10.269443 11.773174 7.654670 9.363771 8.197150 9.186895 6.150541 9.767946 5.252049 5.876813 3.865907 4.694452 3.492699 10.626364 11.511967 1.390484 2.420786 0.000000 6.127872 2.727273 7.948790 8.763979 3.683932 10.086088 10.514183 12.134220 7.907263 9.019279 8.777007 9.074757 6.531532 8.981595 5.529415 6.500964 4.338727 5.538413 4.343044 11.132666 11.729015 2.407269 1.391207 2.792955 0.000000 6.878242 2.727332 9.070141 9.608889 3.653361 10.679813 11.205650 12.836567 8.715566 10.287754 9.273084 10.235421 7.243734 10.551048 6.213667 7.093690 4.855978 5.957103 4.696219 11.741329 12.475304 2.407418 2.794888 1.392974 2.424058 0.000000 6.847535 1.758268 8.962938 9.726888 4.147456 10.875596 11.306354 12.991109 8.814750 10.120885 9.521801 10.173160 7.395409 10.184878 6.319553 7.347749 5.037856 6.295945 5.024613 11.960863 12.563825 2.764888 2.404487 2.403417 1.392992 1.391342 0.000000 4.942722 12.424245 2.074915 2.736594 8.303556 2.729634 2.806302 3.115196 2.801416 1.096112 3.291276 2.162712 4.213071 2.158596 5.030857 5.086409 6.360492 6.401076 6.943010 2.921561 2.986374 9.043434 8.908527 10.197150 9.960216 11.134512 11.014881 0.000000 2.728087 10.538588 2.757395 3.334014 6.341876 2.059901 2.539864 4.227245 2.176294 3.874043 1.086724 4.310016 2.767026 5.080979 2.987034 3.931258 4.226258 4.946611 5.063241 3.341283 3.784313 7.060316 7.383095 7.844444 8.417553 8.832471 9.079683 3.875325 0.000000 4.097445 11.244967 3.369387 2.602281 6.272721 2.081374 3.269655 3.992600 2.154329 4.127711 1.091254 3.932689 2.755294 5.562146 3.582714 3.350838 4.652205 4.475012 5.022838 2.762598 4.142396 7.275398 7.783720 8.084179 8.984665 9.252375 9.645605 4.141361 1.779227 0.000000 6.159801 12.763772 3.240821 2.050427 7.969568 3.892368 4.651763 4.126809 3.198308 2.204952 4.082928 1.090097 4.283785 3.132089 5.518566 4.468238 6.614587 5.753198 6.705458 3.532898 4.712481 8.936855 8.900809 10.170375 10.114605 11.253137 11.215922 2.425620 5.023096 4.435326 0.000000 5.327949 11.166371 2.753479 2.085371 6.586495 4.565633 5.311121 5.462398 2.824885 2.177031 4.215817 1.097294 3.353066 2.699170 4.462166 3.424081 5.368686 4.528237 5.386071 4.683647 5.750893 7.457366 7.291386 8.759176 8.482643 9.777880 9.643435 3.062782 4.971581 4.619996 1.792718 0.000000 4.822834 11.449571 2.673791 4.402802 8.375235 4.785541 4.500216 5.434745 4.042772 2.149522 4.926560 3.503044 4.906897 1.091274 5.233137 5.881833 6.377369 6.920707 7.129339 5.327839 4.909146 8.784642 8.279686 9.993921 9.091765 10.683467 10.262182 2.486065 5.117329 5.913601 4.070282 3.722814 0.000000 6.081091 12.424683 3.358854 4.183371 8.855757 5.191923 5.201771 5.422603 4.411538 2.152036 5.450188 2.884477 5.365602 1.093653 6.054842 6.007994 7.157891 7.112561 7.620214 5.321328 5.315033 9.435414 8.970203 10.730088 9.904197 11.528414 11.142130 2.503213 5.954570 6.267896 3.074282 2.995808 1.771169 0.000000 4.882057 10.661719 2.655446 3.858033 7.303030 5.269438 5.421000 6.165799 3.740802 2.154635 5.051589 2.811071 4.244073 1.092618 4.719355 4.889064 5.661815 5.800595 6.134339 5.739147 5.938170 7.773744 7.229130 9.080700 8.134598 9.822799 9.388584 3.066736 5.403988 5.855953 3.527644 2.505686 1.773351 1.780617 0.000000 4.901987 10.035007 3.775008 2.304493 4.496047 4.674396 5.833577 6.218573 2.680745 4.236114 3.636622 3.211334 2.133651 5.255646 3.365964 1.081765 3.854201 2.141344 3.379809 4.987420 6.591289 5.704580 6.090010 6.810753 7.456756 8.059867 8.327968 4.929178 4.318205 3.362410 3.849538 3.033213 6.028216 5.857238 4.985392 0.000000 2.780978 5.812736 5.017997 5.845055 2.703020 6.603838 7.056907 8.751106 4.731184 6.342206 5.255238 6.505962 3.413644 6.784477 2.146037 3.853303 1.080951 3.398858 2.156391 7.735103 8.323843 2.631266 2.856545 3.398170 3.736628 4.172811 4.301190 7.085972 4.779153 5.454979 7.559554 6.297096 6.866357 7.827363 6.276554 4.935035 0.000000 5.618030 8.343210 5.619865 4.726176 2.557417 6.834932 7.909318 8.596047 4.687198 6.337766 5.556662 5.480589 3.424348 7.072614 3.860329 2.160302 3.390355 1.082525 2.141191 7.337548 8.838640 3.880091 4.519047 4.890993 5.896176 6.187312 6.598423 7.168960 5.895475 5.203573 6.201909 5.002854 7.757502 7.768059 6.508250 2.489244 4.286870 0.000000 6.209364 13.634511 4.152148 2.782223 8.522050 2.136328 3.238697 2.149379 3.416864 3.944852 2.852299 3.533437 4.672074 5.405301 5.812131 5.049368 7.000587 6.372779 7.237011 1.078056 3.154394 9.601583 9.958467 10.555772 11.203431 11.743433 12.026819 3.470561 3.824988 2.732984 3.309073 4.525837 5.904179 5.658829 6.025147 4.522061 7.887017 6.899456 0.000000 6.471760 14.599513 4.857487 5.461365 10.728734 3.132019 2.100378 2.154827 5.216528 4.628601 4.471333 5.531328 6.641087 5.455284 7.169751 7.699273 8.549286 9.000204 9.373066 3.137476 1.079238 11.427176 11.479061 12.339583 12.436165 13.242574 13.275848 3.609833 4.633068 5.175436 5.513955 6.563062 5.186689 5.678558 6.449307 7.614121 9.078710 9.842672 4.167226 0.000000 5.029166 4.880669 6.197698 6.818295 2.668033 8.467705 9.012593 10.415877 6.124682 7.142210 7.196352 7.049268 4.774972 7.148105 4.055462 4.630126 3.041832 3.783318 2.853697 9.394235 10.144671 2.149492 1.082943 3.398333 2.153494 3.877773 3.391188 8.138330 7.039029 7.415605 8.060155 6.391583 7.423497 8.020880 6.270746 5.511831 2.960156 4.194607 9.393393 10.910233 0.000000 6.502173 4.887776 8.474777 8.579498 2.577448 9.647962 10.359990 11.789747 7.807090 9.692772 8.201345 9.433042 6.316070 10.244275 5.515857 5.955453 4.182214 4.760668 3.694875 10.602800 11.590994 2.138983 3.394032 1.082764 3.875528 2.160677 3.393557 10.470028 7.864567 7.954716 10.373666 9.076034 10.506793 11.203104 9.623796 6.833025 3.835262 4.866507 10.474461 12.454242 4.280227 0.000000 6.454939 2.861398 8.137895 9.118882 4.570553 10.469929 10.813500 12.451493 8.271279 9.126439 9.231703 9.271274 6.990427 8.907969 6.003429 7.041494 4.960429 6.190104 5.071157 11.516808 11.998635 3.392745 2.152744 3.875194 1.082282 3.401348 2.149978 10.088276 8.878427 9.542104 10.309629 8.630884 8.965605 9.793155 8.014762 7.969951 4.376933 6.577144 11.636556 12.650743 2.489832 4.957798 0.000000 7.673196 2.862936 9.997021 10.515526 4.526161 11.461096 11.975675 13.637526 9.598822 11.250538 10.049928 11.205959 8.135466 11.556367 7.086446 7.988336 5.743760 6.842346 5.598896 12.537653 13.260214 3.392352 3.877083 2.154856 3.401867 1.082231 2.148910 12.064064 9.561304 9.981253 12.218538 10.784896 11.662922 12.548235 10.855603 8.947242 5.022952 7.034013 12.540479 14.020575 4.959984 2.501245 4.290188 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441253 0.0626470 0.0614383 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2682.8894794718 44 44 44 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 -0.0514644163 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.1080954143 44 44 44 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 -0.0520173118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.3652733364 44 44 44 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 -0.0521230675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.8271204243 44 44 44 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 -0.0521513430 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.9853096730 44 44 44 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 -0.0520485542 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.4727921428 44 44 44 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 -0.0520902046 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.1786992497 44 44 44 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 -0.0520843320 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.8515190052 44 44 44 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 -0.0520665883 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.7338762886 44 44 44 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 -0.0520723100 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.7166017966 44 44 44 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 -0.0520754975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.7847634123 44 44 44 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 -0.0520778161 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.8735997421 44 44 44 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 -0.0520795326 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0016326536 44 44 44 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 -0.0520798892 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0730622107 44 44 44 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 -0.0520710045 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0577938584 44 44 44 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 -0.0520657300 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0733961141 44 44 44 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 -0.0520646776 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0464125617 44 44 44 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 -0.0520630498 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0632310845 44 44 44 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 -0.0520632234 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= 712 RedAO= T EigKep= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33180560468 -2044.57078792171 -0.238982317032 -2044.89048662935 -0.319698707643 -2044.91699224320 -0.026505613846 -2044.93694648556 -0.019954242360 -2044.93774368770 -0.000797202144 -2044.93785466372 -0.000110976018 -2044.93786253093 -0.000007867215 -2044.93786322896 -0.000000698025 -2044.93786345241 -0.000000223448 -2044.93786346545 -0.000000013048 -2044.93786346742 -0.000000001962 -2044.93786346746 -0.000000000042 -2044.93786346756 -0.000000000096 -2044.93786346762 -0.000000000068 -2044.93786346745 0.000000000174 -2044.93786347 16 2.039050757246e+03 -1.022849185917e+04 3.434435983441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -6.66708329e-01 -6.33602013e-01 1.06668795e+00 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 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000195636 0.002699791 0.014963437 -0.010956561 -0.006157669 0.007545902 -0.003863363 -0.003513803 0.013069166 0.005575038 0.006267853 -0.013109530 -0.002773512 0.003893990 -0.011256027 -0.008568431 0.000584725 -0.008850713 -0.008320124 -0.001435827 0.017496341 0.015353559 0.001319783 -0.002115389 -0.009811765 0.008331631 -0.002410812 0.009181353 -0.006569858 0.000612401 -0.006405773 0.005519640 -0.001018556 0.006319496 -0.009755876 -0.002147323 0.000382276 -0.000085439 -0.000674396 0.000034511 -0.003053861 0.002342130 -0.001448128 -0.000358406 -0.004470477 0.003156251 -0.000389353 -0.004795394 -0.004360521 0.000459734 0.003002356 0.000375003 -0.000009862 -0.005176107 0.006687230 -0.000318191 0.002034933 -0.000783362 0.001340247 -0.017203585 0.012012089 0.000466718 0.013553872 -0.005069736 -0.002096208 0.004550840 0.004115706 -0.003510861 -0.000370879 -0.001719076 0.004216031 -0.002781788 0.002043851 -0.004797411 0.002190998 -0.004412825 0.003453056 -0.000409741 0.004619583 0.002645696 -0.003327220 -0.000805279 0.002171401 -0.000222262 -0.000127412 -0.001631758 0.000721093 0.000634714 -0.001119335 -0.001323606 0.000478125 0.001016979 -0.000355338 -0.001737104 0.000497846 0.000220554 -0.000433248 0.001223995 0.001665156 0.002165123 -0.000953968 -0.000879895 -0.001907717 0.000272364 -0.000916701 0.001978881 0.000030140 0.000580767 -0.000258208 -0.000446374 -0.000713124 -0.001452333 -0.000301260 -0.000430118 -0.000925434 -0.000664327 0.000044804 0.000237433 -0.000029136 0.000536111 0.001061713 0.000972852 -0.000531466 0.001136416 0.000782858 -0.000693251 -0.000344230 -0.001107282 0.000698411 -0.001259845 0.000138735 0.000354426 0.017496341 0.005061455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94300276150 -2044.94300919592 -0.000006434420 -2044.94300918986 0.000000006063 -2044.94300926796 -0.000000078103 -2044.94300927133 -0.000000003370 -2044.94300927211 -0.000000000775 -2044.94300927246 -0.000000000353 -2044.94300927252 -0.000000000055 -2044.94300927236 0.000000000155 -2044.94300927 9 2.038243794235e+03 -1.018382415375e+04 3.412626182386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT116201.800S Mon Jul 5 10:48:31 2021 -5.69939899e-01 -1.00922000e+00 7.95395221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9430093 4.893E-9 4.447E-6 -9.6776342,6.2197744,3.4578598,-15.6726785,-2.0602677,-3.2674666 C01 [X(C19H17Cl2N3O3)] -0.326565 -0.7458289 -1.1459078 -0.000003386 -0.000000559 -0.000000531 -0.000000708 -0.000000058 0.000000949 0.000007137 0.000002734 0.000003297 -0.000007472 -0.000001480 0.000004188 -0.000004393 0.000001084 -0.000006953 0.000017094 -0.000000776 0.000011147 -0.000005207 -0.000005478 0.000006280 -0.000002121 -0.000017471 -0.000002846 -0.000005576 -0.000003616 -0.000007620 0.000002443 0.000002499 0.000000895 -0.000001620 0.000004883 -0.000002946 -0.000004141 -0.000003906 -0.000001578 0.000006173 -0.000003157 -0.000006812 0.000000265 -0.000003833 -0.000002329 -0.000005531 -0.000000754 -0.000002514 -0.000000318 -0.000000321 0.000003180 0.000002928 0.000002520 0.000004451 -0.000004907 -0.000001095 0.000001333 0.000012548 -0.000000113 0.000003415 0.000004074 0.000010969 0.000000313 -0.000010781 0.000016766 -0.000014048 -0.000005003 -0.000001020 0.000004469 -0.000001905 -0.000000595 0.000001533 0.000003245 -0.000000398 -0.000000705 0.000001336 0.000000350 -0.000000024 -0.000001824 -0.000002798 0.000003071 0.000003980 0.000004963 -0.000005277 -0.000000175 -0.000003152 -0.000000687 0.000003970 -0.000003381 0.000000389 0.000001421 0.000002049 0.000001821 0.000001485 0.000001168 0.000002966 0.000001287 0.000001977 -0.000001141 -0.000001587 0.000000912 -0.000000220 -0.000000873 0.000001344 0.000001706 0.000000771 0.000000209 0.000000234 -0.000000194 0.000000536 0.000000671 -0.000000770 -0.000000499 -0.000000751 -0.000000233 -0.000000640 0.000000698 -0.000000162 0.000000090 0.000000312 -0.000001517 -0.000001045 -0.000000565 0.000000496 0.000001008 -0.000000316 0.000000278 -0.000000393 0.000000250 -0.000000875 0.000000833 0.000000075 0.000000349 -0.000000360 0.000000221 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES19 PAULAPLA Optimization difenoconazole_RR CONF93 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF93 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 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF93/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 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0913 1.0937 1.0926 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0372 107.8983 120.2104 121.4274 109.4446 128.8004 102.522 102.6682 106.728 111.9868 109.8325 106.3224 111.1135 110.7483 101.2796 109.1738 109.0895 116.0434 110.1497 110.5777 111.7252 107.7581 109.1911 110.2839 108.3076 109.5545 102.8653 108.0442 110.4086 113.9434 111.2169 110.0829 123.802 119.1429 117.0515 110.1456 110.2034 110.4719 108.3152 108.5864 109.0668 122.0497 116.1357 121.813 122.2265 118.0563 119.7129 119.3758 119.8267 120.7974 119.2441 121.4595 119.2963 122.8931 116.7632 120.275 110.3762 122.6037 127.0167 114.9872 121.6872 123.3228 121.4638 117.6441 120.7785 119.611 119.8887 120.5 119.743 119.2091 121.0476 119.4507 120.4809 120.0666 119.3551 120.5342 120.11 119.4187 119.5231 121.0582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 11.7968 -104.1685 132.3437 -28.5596 -151.4713 87.5905 11.7037 131.3977 -108.0194 -28.8026 -149.6145 89.952 -26.8277 156.1831 -54.388 129.4588 174.3727 0.3984 -95.6628 25.6332 144.5539 77.0401 -161.6639 -42.7432 -0.4384 178.9309 -173.8384 5.531 -0.2446 179.1734 0.2664 -179.0682 -0.0065 -179.4139 55.7637 -64.0572 176.0656 -60.4473 179.7318 59.8546 178.7347 58.9137 -60.9634 52.4568 -128.248 170.3134 -10.3914 -71.7535 107.5417 34.3852 151.0686 -83.8028 152.4336 -90.883 34.2456 -80.9816 35.7018 160.8304 -61.487 179.0628 58.4698 -175.0908 65.459 -55.134 58.5393 -60.9109 178.4961 0.7259 -179.7575 -178.5829 0.9337 179.4544 0.2109 -1.2033 179.5533 179.6338 -0.2925 0.0902 -179.8362 0.4369 -179.5306 179.6682 -0.2993 -177.7877 -0.9006 2.1379 179.025 177.7177 0.645 -2.3142 -179.3869 -176.6129 3.5891 -0.5794 179.6226 176.3246 -3.4587 0.1437 -179.6396 0.5216 -179.9602 -179.6817 -0.1635 0.3423 -179.9597 -179.8785 -0.1805 179.9275 -0.0364 0.4073 -179.5566 179.6383 -0.3979 -0.0611 179.9028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00241 0.00353 0.00402 0.00611 0.00785 0.00832 0.00854 0.01283 0.01354 0.01684 0.01739 0.01806 0.01809 0.01839 0.02106 0.02148 0.02295 0.02328 0.02447 0.02484 0.02611 0.02718 0.02764 0.02933 0.02945 0.03100 0.03498 0.03677 0.03764 0.04208 0.04264 0.04463 0.04545 0.04750 0.05091 0.05233 0.05771 0.05941 0.07214 0.07256 0.08293 0.09009 0.09505 0.09918 0.10498 0.10766 0.10840 0.10923 0.11262 0.11398 0.11567 0.11573 0.11622 0.11744 0.12172 0.12327 0.12553 0.14977 0.15302 0.15902 0.15945 0.16148 0.17469 0.17645 0.17813 0.18296 0.19357 0.19537 0.19885 0.20867 0.21092 0.21385 0.21736 0.21996 0.23313 0.24543 0.24624 0.24778 0.24942 0.25501 0.25867 0.28244 0.28930 0.29794 0.30134 0.30903 0.31188 0.31763 0.32549 0.33401 0.33512 0.33702 0.33973 0.34014 0.34341 0.34421 0.35174 0.35237 0.35861 0.35949 0.36115 0.36209 0.36247 0.36323 0.36568 0.36758 0.37058 0.37231 0.38120 0.39389 0.40924 0.41212 0.41244 0.43044 0.44841 0.45761 0.45980 0.46424 0.46766 0.48645 0.50855 0.50976 0.51996 0.52137 0.60047 Angle between quadratic step and forces= 75.08 degrees. 1 2 0.00029385 0.00000005 0.00000002 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 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.32650 3.32265 2.67268 2.72005 2.69949 2.70516 2.59930 2.61623 2.56865 2.73932 2.55641 2.49834 2.49528 2.57789 2.92166 2.89179 2.88114 2.86070 2.07135 2.05361 2.06217 2.05999 2.07358 2.64769 2.64444 2.06221 2.06670 2.06475 2.63175 2.62301 2.04424 2.63200 2.04270 2.63073 2.04568 2.03723 2.03947 2.63417 2.62763 2.62900 2.04647 2.63234 2.04613 2.63237 2.04522 2.62926 2.04512 1.90306 1.88318 2.09807 2.11931 1.91017 2.24799 1.78935 1.79190 1.86275 1.95454 1.91694 1.85568 1.93930 1.93292 1.76766 1.90544 1.90397 2.02534 1.92247 1.92995 1.94997 1.88073 1.90574 1.92482 1.89032 1.91209 1.79534 1.88573 1.92699 1.98869 1.94110 1.92131 2.16075 2.07944 2.04293 1.92240 1.92341 1.92810 1.89046 1.89519 1.90357 2.13017 2.02695 2.12604 2.13325 2.06047 2.08938 2.08350 2.09137 2.10831 2.08120 2.11987 2.08211 2.14489 2.03790 2.09919 1.92643 2.13984 2.21686 2.00691 2.12384 2.15239 2.11994 2.05328 2.10798 2.08761 2.09245 2.10312 2.08991 2.08059 2.11268 2.08481 2.10279 2.09556 2.08314 2.10372 2.09631 2.08425 2.08607 2.11286 0.20589 -1.81808 2.30983 -0.49846 -2.64367 1.52874 0.20427 2.29332 -1.88529 -0.50270 -2.61127 1.56996 -0.46823 2.72591 -0.94925 2.25948 3.04338 0.00695 -1.66963 0.44738 2.52294 1.34460 -2.82157 -0.74601 -0.00765 3.12293 -3.03405 0.09653 -0.00427 3.12717 0.00465 -3.12533 -0.00011 -3.13136 0.97326 -1.11801 3.07293 -1.05500 3.13691 1.04466 3.11951 1.02824 -1.06401 0.91554 -2.23835 2.97253 -0.18136 -1.25233 1.87696 0.60013 2.63664 -1.46263 2.66047 -1.58621 0.59770 -1.41340 0.62311 2.80702 -1.07315 3.12524 1.02049 -3.05591 1.14247 -0.96227 1.02170 -1.06310 3.11534 0.01267 -3.13736 -3.11686 0.01630 3.13207 0.00368 -0.02100 3.13380 3.13520 -0.00511 0.00157 -3.13873 0.00763 -3.13340 3.13580 -0.00522 -3.10298 -0.01572 0.03731 3.12458 3.10176 0.01126 -0.04039 -3.13089 -3.08248 0.06264 -0.01011 3.13501 3.07745 -0.06037 0.00251 -3.13530 0.00910 -3.14090 -3.13604 -0.00285 0.00597 -3.14089 -3.13947 -0.00315 3.14033 -0.00063 0.00711 -3.13385 3.13528 -0.00694 -0.00107 3.13990 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 3.32650 3.32265 2.67270 2.72004 2.69945 2.70516 2.59932 2.61625 2.56864 2.73934 2.55641 2.49834 2.49527 2.57788 2.92168 2.89178 2.88115 2.86072 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06221 2.06670 2.06475 2.63174 2.62301 2.04424 2.63200 2.04270 2.63071 2.04567 2.03723 2.03946 2.63416 2.62762 2.62899 2.04647 2.63235 2.04612 2.63238 2.04521 2.62924 2.04512 1.90309 1.88321 2.09802 2.11929 1.91019 2.24799 1.78932 1.79189 1.86276 1.95447 1.91696 1.85570 1.93928 1.93296 1.76770 1.90544 1.90397 2.02532 1.92248 1.92994 1.94996 1.88068 1.90576 1.92477 1.89039 1.91211 1.79536 1.88572 1.92699 1.98863 1.94114 1.92131 2.16076 2.07944 2.04292 1.92237 1.92342 1.92811 1.89046 1.89518 1.90359 2.13018 2.02693 2.12605 2.13326 2.06047 2.08938 2.08349 2.09138 2.10831 2.08120 2.11987 2.08211 2.14490 2.03789 2.09921 1.92642 2.13983 2.21687 2.00693 2.12382 2.15239 2.11991 2.05330 2.10800 2.08760 2.09243 2.10314 2.08990 2.08059 2.11268 2.08480 2.10280 2.09555 2.08313 2.10373 2.09632 2.08424 2.08607 2.11288 0.20571 -1.81825 2.30965 -0.49825 -2.64346 1.52897 0.20434 2.29332 -1.88525 -0.50264 -2.61115 1.57007 -0.46795 2.72618 -0.94966 2.25906 3.04345 0.00696 -1.66995 0.44697 2.52253 1.34437 -2.82190 -0.74633 -0.00758 3.12294 -3.03405 0.09646 -0.00435 3.12721 0.00454 -3.12537 0.00001 -3.13136 0.97327 -1.11790 3.07299 -1.05498 3.13704 1.04474 3.11952 1.02835 -1.06394 0.91557 -2.23835 2.97257 -0.18135 -1.25226 1.87701 0.59997 2.63646 -1.46282 2.66031 -1.58638 0.59752 -1.41358 0.62292 2.80682 -1.07283 3.12556 1.02079 -3.05562 1.14277 -0.96200 1.02201 -1.06278 3.11563 0.01261 -3.13741 -3.11690 0.01627 3.13210 0.00369 -0.02099 3.13378 3.13523 -0.00509 0.00159 -3.13873 0.00764 -3.13340 3.13585 -0.00519 -3.10298 -0.01571 0.03733 3.12460 3.10174 0.01123 -0.04040 -3.13091 -3.08248 0.06264 -0.01010 3.13502 3.07745 -0.06036 0.00250 -3.13531 0.00910 -3.14090 -3.13604 -0.00286 0.00597 -3.14089 -3.13947 -0.00315 3.14033 -0.00064 0.00711 -3.13386 3.13528 -0.00694 -0.00107 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001219 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.509048e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0913 1.0937 1.0926 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 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 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.0372 107.8983 120.2104 121.4274 109.4446 128.8004 102.522 102.6682 106.728 111.9868 109.8325 106.3224 111.1135 110.7483 101.2796 109.1738 109.0895 116.0434 110.1497 110.5777 111.7252 107.7581 109.1911 110.2839 108.3076 109.5545 102.8653 108.0442 110.4086 113.9434 111.2169 110.0829 123.802 119.1429 117.0515 110.1456 110.2034 110.4719 108.3152 108.5864 109.0668 122.0497 116.1357 121.813 122.2265 118.0563 119.7129 119.3758 119.8267 120.7974 119.2441 121.4595 119.2963 122.8931 116.7632 120.275 110.3762 122.6037 127.0167 114.9872 121.6872 123.3228 121.4638 117.6441 120.7785 119.611 119.8887 120.5 119.743 119.2091 121.0476 119.4507 120.4809 120.0666 119.3551 120.5342 120.11 119.4187 119.5231 121.0582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 11.7968 -104.1685 132.3437 -28.5596 -151.4713 87.5905 11.7037 131.3977 -108.0194 -28.8026 -149.6145 89.952 -26.8277 156.1831 -54.388 129.4588 174.3727 0.3984 -95.6628 25.6332 144.5539 77.0401 -161.6639 -42.7432 -0.4384 178.9309 -173.8384 5.531 -0.2446 179.1734 0.2664 -179.0682 -0.0065 -179.4139 55.7637 -64.0572 176.0656 -60.4473 179.7318 59.8546 178.7347 58.9137 -60.9634 52.4568 -128.248 170.3134 -10.3914 -71.7535 107.5417 34.3852 151.0686 -83.8028 152.4336 -90.883 34.2456 -80.9816 35.7018 160.8304 -61.487 179.0628 58.4698 -175.0908 65.459 -55.134 58.5393 -60.9109 178.4961 0.7259 -179.7575 -178.5829 0.9337 179.4544 0.2109 -1.2033 179.5533 179.6338 -0.2925 0.0902 -179.8362 0.4369 -179.5306 179.6682 -0.2993 -177.7877 -0.9006 2.1379 179.025 177.7177 0.645 -2.3142 -179.3869 -176.6129 3.5891 -0.5794 179.6226 176.3246 -3.4587 0.1437 -179.6396 0.5216 -179.9602 -179.6817 -0.1635 0.3423 -179.9597 -179.8785 -0.1805 179.9275 -0.0364 0.4073 -179.5566 179.6383 -0.3979 -0.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0632310845 44 44 44 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 -0.0520632234 0.000000 8.148335 0.000000 3.045752 10.388202 0.000000 4.600727 11.333355 2.281224 0.000000 5.111380 5.905516 6.373883 6.319967 0.000000 4.465642 12.369224 2.893013 2.835946 7.861709 0.000000 4.559031 12.688147 3.223419 3.911628 8.674252 1.359271 0.000000 6.517163 14.476912 4.437922 4.095895 9.905625 2.194892 2.265494 0.000000 3.194202 10.366495 1.414320 1.428510 5.716418 2.480084 3.345622 4.319066 0.000000 4.464097 11.539685 1.439388 2.312066 7.440971 3.221767 3.509895 4.056053 2.323831 0.000000 3.431393 11.055378 2.455197 2.381681 6.440346 1.449586 2.450245 3.604472 1.546077 3.305506 0.000000 5.145994 11.706379 2.292343 1.431508 7.042811 3.584140 4.337159 4.365139 2.312312 1.524635 3.469016 0.000000 2.771161 9.002373 2.410516 2.440744 4.188225 3.821489 4.662149 5.793809 1.530268 3.512354 2.531480 3.309305 0.000000 4.998892 11.472520 2.407237 3.667829 7.966694 4.622702 4.638657 5.267541 3.597353 1.513820 4.687259 2.577371 4.465706 0.000000 1.760308 7.856111 3.003251 3.763888 3.684706 4.574639 5.142247 6.676481 2.586577 4.336961 3.249123 4.484091 1.401098 5.035356 0.000000 4.040764 9.044827 3.538625 2.738330 3.630661 4.745745 5.779761 6.550090 2.526990 4.325188 3.502010 3.632334 1.399377 5.247216 2.388455 0.000000 2.682904 6.645919 4.321971 4.870979 2.431599 5.899424 6.505993 8.016812 3.866110 5.588909 4.516125 5.584375 2.441269 6.154000 1.392664 2.772446 0.000000 4.536112 8.033426 4.710814 4.118711 2.356801 6.033147 7.024408 7.908320 3.824371 5.575521 4.703019 4.914825 2.440601 6.325520 2.777872 1.388040 2.415142 0.000000 3.992043 6.753023 5.020682 5.005626 1.375492 6.520187 7.331885 8.555919 4.343908 6.106317 5.114588 5.754279 2.814561 6.715008 2.404656 2.398469 1.392795 1.392121 0.000000 5.744022 13.503627 3.739595 3.010474 8.707745 1.352796 2.214033 1.320446 3.275587 3.588052 2.527629 3.617243 4.674725 5.007288 5.650961 5.333124 6.938279 6.677259 7.377217 0.000000 5.842865 13.956369 4.109238 4.472019 9.821697 2.091585 1.322067 1.364162 4.274845 3.953021 3.484474 4.694076 5.715047 5.009308 6.347021 6.711172 7.721858 8.024774 8.464530 2.096326 0.000000 5.351304 4.523151 7.027394 7.338559 1.384450 8.722749 9.385028 10.815579 6.582554 8.156163 7.311869 7.948620 5.070406 8.502457 4.258444 4.766459 2.881383 3.603053 2.392714 9.679373 10.589995 0.000000 5.330535 4.021365 6.903191 7.505238 2.423711 8.975436 9.519309 11.011286 6.728140 7.957535 7.639743 7.880131 5.301264 8.055601 4.430998 5.151646 3.201689 4.154712 3.007316 9.957470 10.707586 1.393941 0.000000 6.169243 4.022098 8.161692 8.470431 2.374134 9.629994 10.269443 11.773174 7.654670 9.363771 8.197150 9.186895 6.150541 9.767946 5.252049 5.876813 3.865907 4.694452 3.492699 10.626364 11.511967 1.390484 2.420786 0.000000 6.127872 2.727273 7.948790 8.763979 3.683932 10.086088 10.514183 12.134220 7.907263 9.019279 8.777007 9.074757 6.531532 8.981595 5.529415 6.500964 4.338727 5.538413 4.343044 11.132666 11.729015 2.407269 1.391207 2.792955 0.000000 6.878242 2.727332 9.070141 9.608889 3.653361 10.679813 11.205650 12.836567 8.715566 10.287754 9.273084 10.235421 7.243734 10.551048 6.213667 7.093690 4.855978 5.957103 4.696219 11.741329 12.475304 2.407418 2.794888 1.392974 2.424058 0.000000 6.847535 1.758268 8.962938 9.726888 4.147456 10.875596 11.306354 12.991109 8.814750 10.120885 9.521801 10.173160 7.395409 10.184878 6.319553 7.347749 5.037856 6.295945 5.024613 11.960863 12.563825 2.764888 2.404487 2.403417 1.392992 1.391342 0.000000 4.942722 12.424245 2.074915 2.736594 8.303556 2.729634 2.806302 3.115196 2.801416 1.096112 3.291276 2.162712 4.213071 2.158596 5.030857 5.086409 6.360492 6.401076 6.943010 2.921561 2.986374 9.043434 8.908527 10.197150 9.960216 11.134512 11.014881 0.000000 2.728087 10.538588 2.757395 3.334014 6.341876 2.059901 2.539864 4.227245 2.176294 3.874043 1.086724 4.310016 2.767026 5.080979 2.987034 3.931258 4.226258 4.946611 5.063241 3.341283 3.784313 7.060316 7.383095 7.844444 8.417553 8.832471 9.079683 3.875325 0.000000 4.097445 11.244967 3.369387 2.602281 6.272721 2.081374 3.269655 3.992600 2.154329 4.127711 1.091254 3.932689 2.755294 5.562146 3.582714 3.350838 4.652205 4.475012 5.022838 2.762598 4.142396 7.275398 7.783720 8.084179 8.984665 9.252375 9.645605 4.141361 1.779227 0.000000 6.159801 12.763772 3.240821 2.050427 7.969568 3.892368 4.651763 4.126809 3.198308 2.204952 4.082928 1.090097 4.283785 3.132089 5.518566 4.468238 6.614587 5.753198 6.705458 3.532898 4.712481 8.936855 8.900809 10.170375 10.114605 11.253137 11.215922 2.425620 5.023096 4.435326 0.000000 5.327949 11.166371 2.753479 2.085371 6.586495 4.565633 5.311121 5.462398 2.824885 2.177031 4.215817 1.097294 3.353066 2.699170 4.462166 3.424081 5.368686 4.528237 5.386071 4.683647 5.750893 7.457366 7.291386 8.759176 8.482643 9.777880 9.643435 3.062782 4.971581 4.619996 1.792718 0.000000 4.822834 11.449571 2.673791 4.402802 8.375235 4.785541 4.500216 5.434745 4.042772 2.149522 4.926560 3.503044 4.906897 1.091274 5.233137 5.881833 6.377369 6.920707 7.129339 5.327839 4.909146 8.784642 8.279686 9.993921 9.091765 10.683467 10.262182 2.486065 5.117329 5.913601 4.070282 3.722814 0.000000 6.081091 12.424683 3.358854 4.183371 8.855757 5.191923 5.201771 5.422603 4.411538 2.152036 5.450188 2.884477 5.365602 1.093653 6.054842 6.007994 7.157891 7.112561 7.620214 5.321328 5.315033 9.435414 8.970203 10.730088 9.904197 11.528414 11.142130 2.503213 5.954570 6.267896 3.074282 2.995808 1.771169 0.000000 4.882057 10.661719 2.655446 3.858033 7.303030 5.269438 5.421000 6.165799 3.740802 2.154635 5.051589 2.811071 4.244073 1.092618 4.719355 4.889064 5.661815 5.800595 6.134339 5.739147 5.938170 7.773744 7.229130 9.080700 8.134598 9.822799 9.388584 3.066736 5.403988 5.855953 3.527644 2.505686 1.773351 1.780617 0.000000 4.901987 10.035007 3.775008 2.304493 4.496047 4.674396 5.833577 6.218573 2.680745 4.236114 3.636622 3.211334 2.133651 5.255646 3.365964 1.081765 3.854201 2.141344 3.379809 4.987420 6.591289 5.704580 6.090010 6.810753 7.456756 8.059867 8.327968 4.929178 4.318205 3.362410 3.849538 3.033213 6.028216 5.857238 4.985392 0.000000 2.780978 5.812736 5.017997 5.845055 2.703020 6.603838 7.056907 8.751106 4.731184 6.342206 5.255238 6.505962 3.413644 6.784477 2.146037 3.853303 1.080951 3.398858 2.156391 7.735103 8.323843 2.631266 2.856545 3.398170 3.736628 4.172811 4.301190 7.085972 4.779153 5.454979 7.559554 6.297096 6.866357 7.827363 6.276554 4.935035 0.000000 5.618030 8.343210 5.619865 4.726176 2.557417 6.834932 7.909318 8.596047 4.687198 6.337766 5.556662 5.480589 3.424348 7.072614 3.860329 2.160302 3.390355 1.082525 2.141191 7.337548 8.838640 3.880091 4.519047 4.890993 5.896176 6.187312 6.598423 7.168960 5.895475 5.203573 6.201909 5.002854 7.757502 7.768059 6.508250 2.489244 4.286870 0.000000 6.209364 13.634511 4.152148 2.782223 8.522050 2.136328 3.238697 2.149379 3.416864 3.944852 2.852299 3.533437 4.672074 5.405301 5.812131 5.049368 7.000587 6.372779 7.237011 1.078056 3.154394 9.601583 9.958467 10.555772 11.203431 11.743433 12.026819 3.470561 3.824988 2.732984 3.309073 4.525837 5.904179 5.658829 6.025147 4.522061 7.887017 6.899456 0.000000 6.471760 14.599513 4.857487 5.461365 10.728734 3.132019 2.100378 2.154827 5.216528 4.628601 4.471333 5.531328 6.641087 5.455284 7.169751 7.699273 8.549286 9.000204 9.373066 3.137476 1.079238 11.427176 11.479061 12.339583 12.436165 13.242574 13.275848 3.609833 4.633068 5.175436 5.513955 6.563062 5.186689 5.678558 6.449307 7.614121 9.078710 9.842672 4.167226 0.000000 5.029166 4.880669 6.197698 6.818295 2.668033 8.467705 9.012593 10.415877 6.124682 7.142210 7.196352 7.049268 4.774972 7.148105 4.055462 4.630126 3.041832 3.783318 2.853697 9.394235 10.144671 2.149492 1.082943 3.398333 2.153494 3.877773 3.391188 8.138330 7.039029 7.415605 8.060155 6.391583 7.423497 8.020880 6.270746 5.511831 2.960156 4.194607 9.393393 10.910233 0.000000 6.502173 4.887776 8.474777 8.579498 2.577448 9.647962 10.359990 11.789747 7.807090 9.692772 8.201345 9.433042 6.316070 10.244275 5.515857 5.955453 4.182214 4.760668 3.694875 10.602800 11.590994 2.138983 3.394032 1.082764 3.875528 2.160677 3.393557 10.470028 7.864567 7.954716 10.373666 9.076034 10.506793 11.203104 9.623796 6.833025 3.835262 4.866507 10.474461 12.454242 4.280227 0.000000 6.454939 2.861398 8.137895 9.118882 4.570553 10.469929 10.813500 12.451493 8.271279 9.126439 9.231703 9.271274 6.990427 8.907969 6.003429 7.041494 4.960429 6.190104 5.071157 11.516808 11.998635 3.392745 2.152744 3.875194 1.082282 3.401348 2.149978 10.088276 8.878427 9.542104 10.309629 8.630884 8.965605 9.793155 8.014762 7.969951 4.376933 6.577144 11.636556 12.650743 2.489832 4.957798 0.000000 7.673196 2.862936 9.997021 10.515526 4.526161 11.461096 11.975675 13.637526 9.598822 11.250538 10.049928 11.205959 8.135466 11.556367 7.086446 7.988336 5.743760 6.842346 5.598896 12.537653 13.260214 3.392352 3.877083 2.154856 3.401867 1.082231 2.148910 12.064064 9.561304 9.981253 12.218538 10.784896 11.662922 12.548235 10.855603 8.947242 5.022952 7.034013 12.540479 14.020575 4.959984 2.501245 4.290188 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441253 0.0626470 0.0614383 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= 712 RedAO= T EigKep= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300927246 -2044.94300927 1 2.038243794380e+03 -1.018382415316e+04 3.412626181650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.19% of shell-pairs survive, threshold= 0.20 IRatSp=70. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.44D+02 9.06D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 7.83D+01 1.20D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.88D-01 5.26D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.36D-03 4.24D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.22D-05 2.28D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.44D-08 1.18D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.41D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.32D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.037 -11.801 248.213 14.129 1.392 207.355 482.131 -25.711 431.807 31.720 -1.452 327.413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82996.800S Mon Jul 5 12:15:03 2021 -5.69940024e-01 -1.00922108e+00 7.95394865e-01 3.83037206e+02 -1.18006546e+01 2.48213103e+02 1.41286795e+01 1.39176153e+00 2.07355041e+02 -2.2139 -0.0015 -0.0014 -0.0013 1.0678 2.5442 8.4074 21.0532 28.6438 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF93/ #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 difenoconazole_RR CONF93 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 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2688.0632310845 44 44 44 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 -0.0520632234 0.000000 8.148335 0.000000 3.045752 10.388202 0.000000 4.600727 11.333355 2.281224 0.000000 5.111380 5.905516 6.373883 6.319967 0.000000 4.465642 12.369224 2.893013 2.835946 7.861709 0.000000 4.559031 12.688147 3.223419 3.911628 8.674252 1.359271 0.000000 6.517163 14.476912 4.437922 4.095895 9.905625 2.194892 2.265494 0.000000 3.194202 10.366495 1.414320 1.428510 5.716418 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6.728140 7.957535 7.639743 7.880131 5.301264 8.055601 4.430998 5.151646 3.201689 4.154712 3.007316 9.957470 10.707586 1.393941 0.000000 6.169243 4.022098 8.161692 8.470431 2.374134 9.629994 10.269443 11.773174 7.654670 9.363771 8.197150 9.186895 6.150541 9.767946 5.252049 5.876813 3.865907 4.694452 3.492699 10.626364 11.511967 1.390484 2.420786 0.000000 6.127872 2.727273 7.948790 8.763979 3.683932 10.086088 10.514183 12.134220 7.907263 9.019279 8.777007 9.074757 6.531532 8.981595 5.529415 6.500964 4.338727 5.538413 4.343044 11.132666 11.729015 2.407269 1.391207 2.792955 0.000000 6.878242 2.727332 9.070141 9.608889 3.653361 10.679813 11.205650 12.836567 8.715566 10.287754 9.273084 10.235421 7.243734 10.551048 6.213667 7.093690 4.855978 5.957103 4.696219 11.741329 12.475304 2.407418 2.794888 1.392974 2.424058 0.000000 6.847535 1.758268 8.962938 9.726888 4.147456 10.875596 11.306354 12.991109 8.814750 10.120885 9.521801 10.173160 7.395409 10.184878 6.319553 7.347749 5.037856 6.295945 5.024613 11.960863 12.563825 2.764888 2.404487 2.403417 1.392992 1.391342 0.000000 4.942722 12.424245 2.074915 2.736594 8.303556 2.729634 2.806302 3.115196 2.801416 1.096112 3.291276 2.162712 4.213071 2.158596 5.030857 5.086409 6.360492 6.401076 6.943010 2.921561 2.986374 9.043434 8.908527 10.197150 9.960216 11.134512 11.014881 0.000000 2.728087 10.538588 2.757395 3.334014 6.341876 2.059901 2.539864 4.227245 2.176294 3.874043 1.086724 4.310016 2.767026 5.080979 2.987034 3.931258 4.226258 4.946611 5.063241 3.341283 3.784313 7.060316 7.383095 7.844444 8.417553 8.832471 9.079683 3.875325 0.000000 4.097445 11.244967 3.369387 2.602281 6.272721 2.081374 3.269655 3.992600 2.154329 4.127711 1.091254 3.932689 2.755294 5.562146 3.582714 3.350838 4.652205 4.475012 5.022838 2.762598 4.142396 7.275398 7.783720 8.084179 8.984665 9.252375 9.645605 4.141361 1.779227 0.000000 6.159801 12.763772 3.240821 2.050427 7.969568 3.892368 4.651763 4.126809 3.198308 2.204952 4.082928 1.090097 4.283785 3.132089 5.518566 4.468238 6.614587 5.753198 6.705458 3.532898 4.712481 8.936855 8.900809 10.170375 10.114605 11.253137 11.215922 2.425620 5.023096 4.435326 0.000000 5.327949 11.166371 2.753479 2.085371 6.586495 4.565633 5.311121 5.462398 2.824885 2.177031 4.215817 1.097294 3.353066 2.699170 4.462166 3.424081 5.368686 4.528237 5.386071 4.683647 5.750893 7.457366 7.291386 8.759176 8.482643 9.777880 9.643435 3.062782 4.971581 4.619996 1.792718 0.000000 4.822834 11.449571 2.673791 4.402802 8.375235 4.785541 4.500216 5.434745 4.042772 2.149522 4.926560 3.503044 4.906897 1.091274 5.233137 5.881833 6.377369 6.920707 7.129339 5.327839 4.909146 8.784642 8.279686 9.993921 9.091765 10.683467 10.262182 2.486065 5.117329 5.913601 4.070282 3.722814 0.000000 6.081091 12.424683 3.358854 4.183371 8.855757 5.191923 5.201771 5.422603 4.411538 2.152036 5.450188 2.884477 5.365602 1.093653 6.054842 6.007994 7.157891 7.112561 7.620214 5.321328 5.315033 9.435414 8.970203 10.730088 9.904197 11.528414 11.142130 2.503213 5.954570 6.267896 3.074282 2.995808 1.771169 0.000000 4.882057 10.661719 2.655446 3.858033 7.303030 5.269438 5.421000 6.165799 3.740802 2.154635 5.051589 2.811071 4.244073 1.092618 4.719355 4.889064 5.661815 5.800595 6.134339 5.739147 5.938170 7.773744 7.229130 9.080700 8.134598 9.822799 9.388584 3.066736 5.403988 5.855953 3.527644 2.505686 1.773351 1.780617 0.000000 4.901987 10.035007 3.775008 2.304493 4.496047 4.674396 5.833577 6.218573 2.680745 4.236114 3.636622 3.211334 2.133651 5.255646 3.365964 1.081765 3.854201 2.141344 3.379809 4.987420 6.591289 5.704580 6.090010 6.810753 7.456756 8.059867 8.327968 4.929178 4.318205 3.362410 3.849538 3.033213 6.028216 5.857238 4.985392 0.000000 2.780978 5.812736 5.017997 5.845055 2.703020 6.603838 7.056907 8.751106 4.731184 6.342206 5.255238 6.505962 3.413644 6.784477 2.146037 3.853303 1.080951 3.398858 2.156391 7.735103 8.323843 2.631266 2.856545 3.398170 3.736628 4.172811 4.301190 7.085972 4.779153 5.454979 7.559554 6.297096 6.866357 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4.633068 5.175436 5.513955 6.563062 5.186689 5.678558 6.449307 7.614121 9.078710 9.842672 4.167226 0.000000 5.029166 4.880669 6.197698 6.818295 2.668033 8.467705 9.012593 10.415877 6.124682 7.142210 7.196352 7.049268 4.774972 7.148105 4.055462 4.630126 3.041832 3.783318 2.853697 9.394235 10.144671 2.149492 1.082943 3.398333 2.153494 3.877773 3.391188 8.138330 7.039029 7.415605 8.060155 6.391583 7.423497 8.020880 6.270746 5.511831 2.960156 4.194607 9.393393 10.910233 0.000000 6.502173 4.887776 8.474777 8.579498 2.577448 9.647962 10.359990 11.789747 7.807090 9.692772 8.201345 9.433042 6.316070 10.244275 5.515857 5.955453 4.182214 4.760668 3.694875 10.602800 11.590994 2.138983 3.394032 1.082764 3.875528 2.160677 3.393557 10.470028 7.864567 7.954716 10.373666 9.076034 10.506793 11.203104 9.623796 6.833025 3.835262 4.866507 10.474461 12.454242 4.280227 0.000000 6.454939 2.861398 8.137895 9.118882 4.570553 10.469929 10.813500 12.451493 8.271279 9.126439 9.231703 9.271274 6.990427 8.907969 6.003429 7.041494 4.960429 6.190104 5.071157 11.516808 11.998635 3.392745 2.152744 3.875194 1.082282 3.401348 2.149978 10.088276 8.878427 9.542104 10.309629 8.630884 8.965605 9.793155 8.014762 7.969951 4.376933 6.577144 11.636556 12.650743 2.489832 4.957798 0.000000 7.673196 2.862936 9.997021 10.515526 4.526161 11.461096 11.975675 13.637526 9.598822 11.250538 10.049928 11.205959 8.135466 11.556367 7.086446 7.988336 5.743760 6.842346 5.598896 12.537653 13.260214 3.392352 3.877083 2.154856 3.401867 1.082231 2.148910 12.064064 9.561304 9.981253 12.218538 10.784896 11.662922 12.548235 10.855603 8.947242 5.022952 7.034013 12.540479 14.020575 4.959984 2.501245 4.290188 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441253 0.0626470 0.0614383 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= 712 RedAO= T EigKep= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300927233 -2044.94300927 1 2.038243794459e+03 -1.018382415415e+04 3.412626182559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT506.300S Mon Jul 5 12:15:35 2021 GINC-CIBELES19 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430093 RMSD=6.988e-09 Dipole=-0.3265646,-0.7458292,-1.1459062 Quadrupole=-9.6776228,6.219772,3.4578507,-15.6726721,-2.0602664,-3.2674661 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1477169867 0.7004105063 1.915324235 0 -7.3788718067 -2.3015299083 1.0584776744 0 2.8065660665 -0.2760599202 0.7956683253 0 3.3863394614 0.3160458894 -1.3297151291 0 -2.8631994539 -0.2015227772 -2.1154459161 0 4.0892336611 2.3066876085 0.5639250697 0 4.4186834859 2.2949432676 1.8826147746 0 6.2766927695 2.4834949363 0.6001504231 0 2.4835155063 0.6062969257 -0.2613967266 0 4.0638531416 -0.9144711901 0.5067089893 0 2.7263099998 2.0839243321 0.1233412017 0 4.0574633937 -0.9093449578 -1.0179037721 0 1.0313289979 0.3900019294 -0.6927808278 0 4.0931106598 -2.276549708 1.1666604783 0 -0.0551750977 0.4059890054 0.1917132361 0 0.7471118335 0.1760418076 -2.0461828411 0 -1.3610586795 0.1990982215 -0.2457538055 0 -0.5448012638 -0.0380651131 -2.5063705249 0 -1.5999167346 -0.0324244211 -1.5982406853 0 5.2138136854 2.4141575056 -0.1802708359 0 5.7356576013 2.4062042894 1.8500485888 0 -3.8825459488 -0.692723314 -1.3177259806 0 -3.7508104549 -1.8969995605 -0.6282067386 0 -5.0786752518 0.0157711587 -1.2902415849 0 -4.8249015619 -2.3898595381 0.1058742614 0 -6.158839809 -0.4797438822 -0.5635455496 0 -6.0213157943 -1.6768816675 0.1319986328 0 4.8796172356 -0.2864559037 0.882989003 0 2.0640231784 2.3758696959 0.9339662684 0 2.5266657592 2.7034494318 -0.7525393564 0 5.0512856853 -0.8731043202 -1.4643515384 0 3.4967330046 -1.7646318302 -1.4155460157 0 4.0078393359 -2.1714358954 2.2495080826 0 5.0359085486 -2.7840440297 0.9438187829 0 3.2635944288 -2.8918407503 0.8101015049 0 1.5732740218 0.1678918881 -2.7444706156 0 -2.1757602465 0.2208760128 0.464345838 0 -0.7496877144 -0.2097649181 -3.5553707874 0 5.1981325865 2.4262707764 -1.2581450689 0 6.3241000009 2.4418187629 2.7540523032 0 -2.8145371305 -2.4399929536 -0.6644867894 0 -5.1548110136 0.9455608958 -1.8398516666 0 -4.7378961282 -3.3230802589 0.6470428382 0 -7.0959212447 0.0608324848 -0.5338748317 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF93/ #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 difenoconazole_RR CONF93 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 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2688.0632310845 44 44 44 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 -0.0520632234 0.000000 8.148335 0.000000 3.045752 10.388202 0.000000 4.600727 11.333355 2.281224 0.000000 5.111380 5.905516 6.373883 6.319967 0.000000 4.465642 12.369224 2.893013 2.835946 7.861709 0.000000 4.559031 12.688147 3.223419 3.911628 8.674252 1.359271 0.000000 6.517163 14.476912 4.437922 4.095895 9.905625 2.194892 2.265494 0.000000 3.194202 10.366495 1.414320 1.428510 5.716418 2.480084 3.345622 4.319066 0.000000 4.464097 11.539685 1.439388 2.312066 7.440971 3.221767 3.509895 4.056053 2.323831 0.000000 3.431393 11.055378 2.455197 2.381681 6.440346 1.449586 2.450245 3.604472 1.546077 3.305506 0.000000 5.145994 11.706379 2.292343 1.431508 7.042811 3.584140 4.337159 4.365139 2.312312 1.524635 3.469016 0.000000 2.771161 9.002373 2.410516 2.440744 4.188225 3.821489 4.662149 5.793809 1.530268 3.512354 2.531480 3.309305 0.000000 4.998892 11.472520 2.407237 3.667829 7.966694 4.622702 4.638657 5.267541 3.597353 1.513820 4.687259 2.577371 4.465706 0.000000 1.760308 7.856111 3.003251 3.763888 3.684706 4.574639 5.142247 6.676481 2.586577 4.336961 3.249123 4.484091 1.401098 5.035356 0.000000 4.040764 9.044827 3.538625 2.738330 3.630661 4.745745 5.779761 6.550090 2.526990 4.325188 3.502010 3.632334 1.399377 5.247216 2.388455 0.000000 2.682904 6.645919 4.321971 4.870979 2.431599 5.899424 6.505993 8.016812 3.866110 5.588909 4.516125 5.584375 2.441269 6.154000 1.392664 2.772446 0.000000 4.536112 8.033426 4.710814 4.118711 2.356801 6.033147 7.024408 7.908320 3.824371 5.575521 4.703019 4.914825 2.440601 6.325520 2.777872 1.388040 2.415142 0.000000 3.992043 6.753023 5.020682 5.005626 1.375492 6.520187 7.331885 8.555919 4.343908 6.106317 5.114588 5.754279 2.814561 6.715008 2.404656 2.398469 1.392795 1.392121 0.000000 5.744022 13.503627 3.739595 3.010474 8.707745 1.352796 2.214033 1.320446 3.275587 3.588052 2.527629 3.617243 4.674725 5.007288 5.650961 5.333124 6.938279 6.677259 7.377217 0.000000 5.842865 13.956369 4.109238 4.472019 9.821697 2.091585 1.322067 1.364162 4.274845 3.953021 3.484474 4.694076 5.715047 5.009308 6.347021 6.711172 7.721858 8.024774 8.464530 2.096326 0.000000 5.351304 4.523151 7.027394 7.338559 1.384450 8.722749 9.385028 10.815579 6.582554 8.156163 7.311869 7.948620 5.070406 8.502457 4.258444 4.766459 2.881383 3.603053 2.392714 9.679373 10.589995 0.000000 5.330535 4.021365 6.903191 7.505238 2.423711 8.975436 9.519309 11.011286 6.728140 7.957535 7.639743 7.880131 5.301264 8.055601 4.430998 5.151646 3.201689 4.154712 3.007316 9.957470 10.707586 1.393941 0.000000 6.169243 4.022098 8.161692 8.470431 2.374134 9.629994 10.269443 11.773174 7.654670 9.363771 8.197150 9.186895 6.150541 9.767946 5.252049 5.876813 3.865907 4.694452 3.492699 10.626364 11.511967 1.390484 2.420786 0.000000 6.127872 2.727273 7.948790 8.763979 3.683932 10.086088 10.514183 12.134220 7.907263 9.019279 8.777007 9.074757 6.531532 8.981595 5.529415 6.500964 4.338727 5.538413 4.343044 11.132666 11.729015 2.407269 1.391207 2.792955 0.000000 6.878242 2.727332 9.070141 9.608889 3.653361 10.679813 11.205650 12.836567 8.715566 10.287754 9.273084 10.235421 7.243734 10.551048 6.213667 7.093690 4.855978 5.957103 4.696219 11.741329 12.475304 2.407418 2.794888 1.392974 2.424058 0.000000 6.847535 1.758268 8.962938 9.726888 4.147456 10.875596 11.306354 12.991109 8.814750 10.120885 9.521801 10.173160 7.395409 10.184878 6.319553 7.347749 5.037856 6.295945 5.024613 11.960863 12.563825 2.764888 2.404487 2.403417 1.392992 1.391342 0.000000 4.942722 12.424245 2.074915 2.736594 8.303556 2.729634 2.806302 3.115196 2.801416 1.096112 3.291276 2.162712 4.213071 2.158596 5.030857 5.086409 6.360492 6.401076 6.943010 2.921561 2.986374 9.043434 8.908527 10.197150 9.960216 11.134512 11.014881 0.000000 2.728087 10.538588 2.757395 3.334014 6.341876 2.059901 2.539864 4.227245 2.176294 3.874043 1.086724 4.310016 2.767026 5.080979 2.987034 3.931258 4.226258 4.946611 5.063241 3.341283 3.784313 7.060316 7.383095 7.844444 8.417553 8.832471 9.079683 3.875325 0.000000 4.097445 11.244967 3.369387 2.602281 6.272721 2.081374 3.269655 3.992600 2.154329 4.127711 1.091254 3.932689 2.755294 5.562146 3.582714 3.350838 4.652205 4.475012 5.022838 2.762598 4.142396 7.275398 7.783720 8.084179 8.984665 9.252375 9.645605 4.141361 1.779227 0.000000 6.159801 12.763772 3.240821 2.050427 7.969568 3.892368 4.651763 4.126809 3.198308 2.204952 4.082928 1.090097 4.283785 3.132089 5.518566 4.468238 6.614587 5.753198 6.705458 3.532898 4.712481 8.936855 8.900809 10.170375 10.114605 11.253137 11.215922 2.425620 5.023096 4.435326 0.000000 5.327949 11.166371 2.753479 2.085371 6.586495 4.565633 5.311121 5.462398 2.824885 2.177031 4.215817 1.097294 3.353066 2.699170 4.462166 3.424081 5.368686 4.528237 5.386071 4.683647 5.750893 7.457366 7.291386 8.759176 8.482643 9.777880 9.643435 3.062782 4.971581 4.619996 1.792718 0.000000 4.822834 11.449571 2.673791 4.402802 8.375235 4.785541 4.500216 5.434745 4.042772 2.149522 4.926560 3.503044 4.906897 1.091274 5.233137 5.881833 6.377369 6.920707 7.129339 5.327839 4.909146 8.784642 8.279686 9.993921 9.091765 10.683467 10.262182 2.486065 5.117329 5.913601 4.070282 3.722814 0.000000 6.081091 12.424683 3.358854 4.183371 8.855757 5.191923 5.201771 5.422603 4.411538 2.152036 5.450188 2.884477 5.365602 1.093653 6.054842 6.007994 7.157891 7.112561 7.620214 5.321328 5.315033 9.435414 8.970203 10.730088 9.904197 11.528414 11.142130 2.503213 5.954570 6.267896 3.074282 2.995808 1.771169 0.000000 4.882057 10.661719 2.655446 3.858033 7.303030 5.269438 5.421000 6.165799 3.740802 2.154635 5.051589 2.811071 4.244073 1.092618 4.719355 4.889064 5.661815 5.800595 6.134339 5.739147 5.938170 7.773744 7.229130 9.080700 8.134598 9.822799 9.388584 3.066736 5.403988 5.855953 3.527644 2.505686 1.773351 1.780617 0.000000 4.901987 10.035007 3.775008 2.304493 4.496047 4.674396 5.833577 6.218573 2.680745 4.236114 3.636622 3.211334 2.133651 5.255646 3.365964 1.081765 3.854201 2.141344 3.379809 4.987420 6.591289 5.704580 6.090010 6.810753 7.456756 8.059867 8.327968 4.929178 4.318205 3.362410 3.849538 3.033213 6.028216 5.857238 4.985392 0.000000 2.780978 5.812736 5.017997 5.845055 2.703020 6.603838 7.056907 8.751106 4.731184 6.342206 5.255238 6.505962 3.413644 6.784477 2.146037 3.853303 1.080951 3.398858 2.156391 7.735103 8.323843 2.631266 2.856545 3.398170 3.736628 4.172811 4.301190 7.085972 4.779153 5.454979 7.559554 6.297096 6.866357 7.827363 6.276554 4.935035 0.000000 5.618030 8.343210 5.619865 4.726176 2.557417 6.834932 7.909318 8.596047 4.687198 6.337766 5.556662 5.480589 3.424348 7.072614 3.860329 2.160302 3.390355 1.082525 2.141191 7.337548 8.838640 3.880091 4.519047 4.890993 5.896176 6.187312 6.598423 7.168960 5.895475 5.203573 6.201909 5.002854 7.757502 7.768059 6.508250 2.489244 4.286870 0.000000 6.209364 13.634511 4.152148 2.782223 8.522050 2.136328 3.238697 2.149379 3.416864 3.944852 2.852299 3.533437 4.672074 5.405301 5.812131 5.049368 7.000587 6.372779 7.237011 1.078056 3.154394 9.601583 9.958467 10.555772 11.203431 11.743433 12.026819 3.470561 3.824988 2.732984 3.309073 4.525837 5.904179 5.658829 6.025147 4.522061 7.887017 6.899456 0.000000 6.471760 14.599513 4.857487 5.461365 10.728734 3.132019 2.100378 2.154827 5.216528 4.628601 4.471333 5.531328 6.641087 5.455284 7.169751 7.699273 8.549286 9.000204 9.373066 3.137476 1.079238 11.427176 11.479061 12.339583 12.436165 13.242574 13.275848 3.609833 4.633068 5.175436 5.513955 6.563062 5.186689 5.678558 6.449307 7.614121 9.078710 9.842672 4.167226 0.000000 5.029166 4.880669 6.197698 6.818295 2.668033 8.467705 9.012593 10.415877 6.124682 7.142210 7.196352 7.049268 4.774972 7.148105 4.055462 4.630126 3.041832 3.783318 2.853697 9.394235 10.144671 2.149492 1.082943 3.398333 2.153494 3.877773 3.391188 8.138330 7.039029 7.415605 8.060155 6.391583 7.423497 8.020880 6.270746 5.511831 2.960156 4.194607 9.393393 10.910233 0.000000 6.502173 4.887776 8.474777 8.579498 2.577448 9.647962 10.359990 11.789747 7.807090 9.692772 8.201345 9.433042 6.316070 10.244275 5.515857 5.955453 4.182214 4.760668 3.694875 10.602800 11.590994 2.138983 3.394032 1.082764 3.875528 2.160677 3.393557 10.470028 7.864567 7.954716 10.373666 9.076034 10.506793 11.203104 9.623796 6.833025 3.835262 4.866507 10.474461 12.454242 4.280227 0.000000 6.454939 2.861398 8.137895 9.118882 4.570553 10.469929 10.813500 12.451493 8.271279 9.126439 9.231703 9.271274 6.990427 8.907969 6.003429 7.041494 4.960429 6.190104 5.071157 11.516808 11.998635 3.392745 2.152744 3.875194 1.082282 3.401348 2.149978 10.088276 8.878427 9.542104 10.309629 8.630884 8.965605 9.793155 8.014762 7.969951 4.376933 6.577144 11.636556 12.650743 2.489832 4.957798 0.000000 7.673196 2.862936 9.997021 10.515526 4.526161 11.461096 11.975675 13.637526 9.598822 11.250538 10.049928 11.205959 8.135466 11.556367 7.086446 7.988336 5.743760 6.842346 5.598896 12.537653 13.260214 3.392352 3.877083 2.154856 3.401867 1.082231 2.148910 12.064064 9.561304 9.981253 12.218538 10.784896 11.662922 12.548235 10.855603 8.947242 5.022952 7.034013 12.540479 14.020575 4.959984 2.501245 4.290188 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441253 0.0626470 0.0614383 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= 712 RedAO= T EigKep= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300927233 -2044.94300927 1 2.038243794459e+03 -1.018382415415e+04 3.412626182559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.5879 270.24 0.0119 0.000 102 107 -0.11315 104 107 -0.10357 105 106 0.66743 -2044.77440818 2 Singlet-A 4.8993 253.07 0.2373 0.000 99 107 -0.12169 102 106 0.14123 104 106 -0.10678 105 107 0.56782 105 108 0.30865 3 Singlet-A 4.9751 249.21 0.1508 0.000 99 107 -0.13874 102 107 0.12278 104 106 -0.20462 104 107 0.15067 104 109 0.12730 105 107 -0.38077 105 108 0.46444 4 Singlet-A 5.2003 238.42 0.0020 0.000 102 106 -0.14457 104 106 0.56913 105 108 0.31625 105 109 0.18763 5 Singlet-A 5.3430 232.05 0.0100 0.000 102 106 0.11482 102 107 0.15830 104 106 -0.13643 104 107 -0.28118 105 109 0.57635 6 Singlet-A 5.4334 228.19 0.0138 0.000 102 106 0.14185 102 107 0.19808 102 108 -0.21797 104 107 0.38042 104 108 0.36321 105 106 0.16285 105 108 -0.16674 105 109 0.12300 7 Singlet-A 5.4859 226.00 0.0022 0.000 100 106 -0.12017 101 106 -0.10111 102 106 0.18630 103 106 0.60220 103 108 -0.21739 104 106 0.10307 8 Singlet-A 5.5379 223.88 0.1749 0.000 102 106 0.55144 102 107 -0.15401 102 108 0.17739 103 106 -0.19895 104 106 0.19725 104 109 0.11675 105 107 -0.10567 9 Singlet-A 5.6224 220.52 0.0092 0.000 100 107 -0.11917 101 107 -0.11974 103 107 0.53689 103 109 0.23478 104 107 0.22445 104 108 -0.19768 10 Singlet-A 5.6678 218.75 0.0064 0.000 99 106 -0.12974 102 107 -0.15825 103 107 -0.25605 104 107 0.30317 104 108 -0.29194 104 109 -0.18648 105 109 0.15044 105 110 -0.15342 105 111 -0.28993 PT39459.300S Mon Jul 5 12:56:43 2021 GINC-CIBELES19 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430093 RMSD=6.656e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1477169867 0.7004105063 1.915324235 0 -7.3788718067 -2.3015299083 1.0584776744 0 2.8065660665 -0.2760599202 0.7956683253 0 3.3863394614 0.3160458894 -1.3297151291 0 -2.8631994539 -0.2015227772 -2.1154459161 0 4.0892336611 2.3066876085 0.5639250697 0 4.4186834859 2.2949432676 1.8826147746 0 6.2766927695 2.4834949363 0.6001504231 0 2.4835155063 0.6062969257 -0.2613967266 0 4.0638531416 -0.9144711901 0.5067089893 0 2.7263099998 2.0839243321 0.1233412017 0 4.0574633937 -0.9093449578 -1.0179037721 0 1.0313289979 0.3900019294 -0.6927808278 0 4.0931106598 -2.276549708 1.1666604783 0 -0.0551750977 0.4059890054 0.1917132361 0 0.7471118335 0.1760418076 -2.0461828411 0 -1.3610586795 0.1990982215 -0.2457538055 0 -0.5448012638 -0.0380651131 -2.5063705249 0 -1.5999167346 -0.0324244211 -1.5982406853 0 5.2138136854 2.4141575056 -0.1802708359 0 5.7356576013 2.4062042894 1.8500485888 0 -3.8825459488 -0.692723314 -1.3177259806 0 -3.7508104549 -1.8969995605 -0.6282067386 0 -5.0786752518 0.0157711587 -1.2902415849 0 -4.8249015619 -2.3898595381 0.1058742614 0 -6.158839809 -0.4797438822 -0.5635455496 0 -6.0213157943 -1.6768816675 0.1319986328 0 4.8796172356 -0.2864559037 0.882989003 0 2.0640231784 2.3758696959 0.9339662684 0 2.5266657592 2.7034494318 -0.7525393564 0 5.0512856853 -0.8731043202 -1.4643515384 0 3.4967330046 -1.7646318302 -1.4155460157 0 4.0078393359 -2.1714358954 2.2495080826 0 5.0359085486 -2.7840440297 0.9438187829 0 3.2635944288 -2.8918407503 0.8101015049 0 1.5732740218 0.1678918881 -2.7444706156 0 -2.1757602465 0.2208760128 0.464345838 0 -0.7496877144 -0.2097649181 -3.5553707874 0 5.1981325865 2.4262707764 -1.2581450689 0 6.3241000009 2.4418187629 2.7540523032 0 -2.8145371305 -2.4399929536 -0.6644867894 0 -5.1548110136 0.9455608958 -1.8398516666 0 -4.7378961282 -3.3230802589 0.6470428382 0 -7.0959212447 0.0608324848 -0.5338748317 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF93/ #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 difenoconazole_RR CONF93 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 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1384 A 1222 A 1222 1787 1384 105 105 2688.0632310845 44 44 44 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 -0.0520632234 0.000000 8.148335 0.000000 3.045752 10.388202 0.000000 4.600727 11.333355 2.281224 0.000000 5.111380 5.905516 6.373883 6.319967 0.000000 4.465642 12.369224 2.893013 2.835946 7.861709 0.000000 4.559031 12.688147 3.223419 3.911628 8.674252 1.359271 0.000000 6.517163 14.476912 4.437922 4.095895 9.905625 2.194892 2.265494 0.000000 3.194202 10.366495 1.414320 1.428510 5.716418 2.480084 3.345622 4.319066 0.000000 4.464097 11.539685 1.439388 2.312066 7.440971 3.221767 3.509895 4.056053 2.323831 0.000000 3.431393 11.055378 2.455197 2.381681 6.440346 1.449586 2.450245 3.604472 1.546077 3.305506 0.000000 5.145994 11.706379 2.292343 1.431508 7.042811 3.584140 4.337159 4.365139 2.312312 1.524635 3.469016 0.000000 2.771161 9.002373 2.410516 2.440744 4.188225 3.821489 4.662149 5.793809 1.530268 3.512354 2.531480 3.309305 0.000000 4.998892 11.472520 2.407237 3.667829 7.966694 4.622702 4.638657 5.267541 3.597353 1.513820 4.687259 2.577371 4.465706 0.000000 1.760308 7.856111 3.003251 3.763888 3.684706 4.574639 5.142247 6.676481 2.586577 4.336961 3.249123 4.484091 1.401098 5.035356 0.000000 4.040764 9.044827 3.538625 2.738330 3.630661 4.745745 5.779761 6.550090 2.526990 4.325188 3.502010 3.632334 1.399377 5.247216 2.388455 0.000000 2.682904 6.645919 4.321971 4.870979 2.431599 5.899424 6.505993 8.016812 3.866110 5.588909 4.516125 5.584375 2.441269 6.154000 1.392664 2.772446 0.000000 4.536112 8.033426 4.710814 4.118711 2.356801 6.033147 7.024408 7.908320 3.824371 5.575521 4.703019 4.914825 2.440601 6.325520 2.777872 1.388040 2.415142 0.000000 3.992043 6.753023 5.020682 5.005626 1.375492 6.520187 7.331885 8.555919 4.343908 6.106317 5.114588 5.754279 2.814561 6.715008 2.404656 2.398469 1.392795 1.392121 0.000000 5.744022 13.503627 3.739595 3.010474 8.707745 1.352796 2.214033 1.320446 3.275587 3.588052 2.527629 3.617243 4.674725 5.007288 5.650961 5.333124 6.938279 6.677259 7.377217 0.000000 5.842865 13.956369 4.109238 4.472019 9.821697 2.091585 1.322067 1.364162 4.274845 3.953021 3.484474 4.694076 5.715047 5.009308 6.347021 6.711172 7.721858 8.024774 8.464530 2.096326 0.000000 5.351304 4.523151 7.027394 7.338559 1.384450 8.722749 9.385028 10.815579 6.582554 8.156163 7.311869 7.948620 5.070406 8.502457 4.258444 4.766459 2.881383 3.603053 2.392714 9.679373 10.589995 0.000000 5.330535 4.021365 6.903191 7.505238 2.423711 8.975436 9.519309 11.011286 6.728140 7.957535 7.639743 7.880131 5.301264 8.055601 4.430998 5.151646 3.201689 4.154712 3.007316 9.957470 10.707586 1.393941 0.000000 6.169243 4.022098 8.161692 8.470431 2.374134 9.629994 10.269443 11.773174 7.654670 9.363771 8.197150 9.186895 6.150541 9.767946 5.252049 5.876813 3.865907 4.694452 3.492699 10.626364 11.511967 1.390484 2.420786 0.000000 6.127872 2.727273 7.948790 8.763979 3.683932 10.086088 10.514183 12.134220 7.907263 9.019279 8.777007 9.074757 6.531532 8.981595 5.529415 6.500964 4.338727 5.538413 4.343044 11.132666 11.729015 2.407269 1.391207 2.792955 0.000000 6.878242 2.727332 9.070141 9.608889 3.653361 10.679813 11.205650 12.836567 8.715566 10.287754 9.273084 10.235421 7.243734 10.551048 6.213667 7.093690 4.855978 5.957103 4.696219 11.741329 12.475304 2.407418 2.794888 1.392974 2.424058 0.000000 6.847535 1.758268 8.962938 9.726888 4.147456 10.875596 11.306354 12.991109 8.814750 10.120885 9.521801 10.173160 7.395409 10.184878 6.319553 7.347749 5.037856 6.295945 5.024613 11.960863 12.563825 2.764888 2.404487 2.403417 1.392992 1.391342 0.000000 4.942722 12.424245 2.074915 2.736594 8.303556 2.729634 2.806302 3.115196 2.801416 1.096112 3.291276 2.162712 4.213071 2.158596 5.030857 5.086409 6.360492 6.401076 6.943010 2.921561 2.986374 9.043434 8.908527 10.197150 9.960216 11.134512 11.014881 0.000000 2.728087 10.538588 2.757395 3.334014 6.341876 2.059901 2.539864 4.227245 2.176294 3.874043 1.086724 4.310016 2.767026 5.080979 2.987034 3.931258 4.226258 4.946611 5.063241 3.341283 3.784313 7.060316 7.383095 7.844444 8.417553 8.832471 9.079683 3.875325 0.000000 4.097445 11.244967 3.369387 2.602281 6.272721 2.081374 3.269655 3.992600 2.154329 4.127711 1.091254 3.932689 2.755294 5.562146 3.582714 3.350838 4.652205 4.475012 5.022838 2.762598 4.142396 7.275398 7.783720 8.084179 8.984665 9.252375 9.645605 4.141361 1.779227 0.000000 6.159801 12.763772 3.240821 2.050427 7.969568 3.892368 4.651763 4.126809 3.198308 2.204952 4.082928 1.090097 4.283785 3.132089 5.518566 4.468238 6.614587 5.753198 6.705458 3.532898 4.712481 8.936855 8.900809 10.170375 10.114605 11.253137 11.215922 2.425620 5.023096 4.435326 0.000000 5.327949 11.166371 2.753479 2.085371 6.586495 4.565633 5.311121 5.462398 2.824885 2.177031 4.215817 1.097294 3.353066 2.699170 4.462166 3.424081 5.368686 4.528237 5.386071 4.683647 5.750893 7.457366 7.291386 8.759176 8.482643 9.777880 9.643435 3.062782 4.971581 4.619996 1.792718 0.000000 4.822834 11.449571 2.673791 4.402802 8.375235 4.785541 4.500216 5.434745 4.042772 2.149522 4.926560 3.503044 4.906897 1.091274 5.233137 5.881833 6.377369 6.920707 7.129339 5.327839 4.909146 8.784642 8.279686 9.993921 9.091765 10.683467 10.262182 2.486065 5.117329 5.913601 4.070282 3.722814 0.000000 6.081091 12.424683 3.358854 4.183371 8.855757 5.191923 5.201771 5.422603 4.411538 2.152036 5.450188 2.884477 5.365602 1.093653 6.054842 6.007994 7.157891 7.112561 7.620214 5.321328 5.315033 9.435414 8.970203 10.730088 9.904197 11.528414 11.142130 2.503213 5.954570 6.267896 3.074282 2.995808 1.771169 0.000000 4.882057 10.661719 2.655446 3.858033 7.303030 5.269438 5.421000 6.165799 3.740802 2.154635 5.051589 2.811071 4.244073 1.092618 4.719355 4.889064 5.661815 5.800595 6.134339 5.739147 5.938170 7.773744 7.229130 9.080700 8.134598 9.822799 9.388584 3.066736 5.403988 5.855953 3.527644 2.505686 1.773351 1.780617 0.000000 4.901987 10.035007 3.775008 2.304493 4.496047 4.674396 5.833577 6.218573 2.680745 4.236114 3.636622 3.211334 2.133651 5.255646 3.365964 1.081765 3.854201 2.141344 3.379809 4.987420 6.591289 5.704580 6.090010 6.810753 7.456756 8.059867 8.327968 4.929178 4.318205 3.362410 3.849538 3.033213 6.028216 5.857238 4.985392 0.000000 2.780978 5.812736 5.017997 5.845055 2.703020 6.603838 7.056907 8.751106 4.731184 6.342206 5.255238 6.505962 3.413644 6.784477 2.146037 3.853303 1.080951 3.398858 2.156391 7.735103 8.323843 2.631266 2.856545 3.398170 3.736628 4.172811 4.301190 7.085972 4.779153 5.454979 7.559554 6.297096 6.866357 7.827363 6.276554 4.935035 0.000000 5.618030 8.343210 5.619865 4.726176 2.557417 6.834932 7.909318 8.596047 4.687198 6.337766 5.556662 5.480589 3.424348 7.072614 3.860329 2.160302 3.390355 1.082525 2.141191 7.337548 8.838640 3.880091 4.519047 4.890993 5.896176 6.187312 6.598423 7.168960 5.895475 5.203573 6.201909 5.002854 7.757502 7.768059 6.508250 2.489244 4.286870 0.000000 6.209364 13.634511 4.152148 2.782223 8.522050 2.136328 3.238697 2.149379 3.416864 3.944852 2.852299 3.533437 4.672074 5.405301 5.812131 5.049368 7.000587 6.372779 7.237011 1.078056 3.154394 9.601583 9.958467 10.555772 11.203431 11.743433 12.026819 3.470561 3.824988 2.732984 3.309073 4.525837 5.904179 5.658829 6.025147 4.522061 7.887017 6.899456 0.000000 6.471760 14.599513 4.857487 5.461365 10.728734 3.132019 2.100378 2.154827 5.216528 4.628601 4.471333 5.531328 6.641087 5.455284 7.169751 7.699273 8.549286 9.000204 9.373066 3.137476 1.079238 11.427176 11.479061 12.339583 12.436165 13.242574 13.275848 3.609833 4.633068 5.175436 5.513955 6.563062 5.186689 5.678558 6.449307 7.614121 9.078710 9.842672 4.167226 0.000000 5.029166 4.880669 6.197698 6.818295 2.668033 8.467705 9.012593 10.415877 6.124682 7.142210 7.196352 7.049268 4.774972 7.148105 4.055462 4.630126 3.041832 3.783318 2.853697 9.394235 10.144671 2.149492 1.082943 3.398333 2.153494 3.877773 3.391188 8.138330 7.039029 7.415605 8.060155 6.391583 7.423497 8.020880 6.270746 5.511831 2.960156 4.194607 9.393393 10.910233 0.000000 6.502173 4.887776 8.474777 8.579498 2.577448 9.647962 10.359990 11.789747 7.807090 9.692772 8.201345 9.433042 6.316070 10.244275 5.515857 5.955453 4.182214 4.760668 3.694875 10.602800 11.590994 2.138983 3.394032 1.082764 3.875528 2.160677 3.393557 10.470028 7.864567 7.954716 10.373666 9.076034 10.506793 11.203104 9.623796 6.833025 3.835262 4.866507 10.474461 12.454242 4.280227 0.000000 6.454939 2.861398 8.137895 9.118882 4.570553 10.469929 10.813500 12.451493 8.271279 9.126439 9.231703 9.271274 6.990427 8.907969 6.003429 7.041494 4.960429 6.190104 5.071157 11.516808 11.998635 3.392745 2.152744 3.875194 1.082282 3.401348 2.149978 10.088276 8.878427 9.542104 10.309629 8.630884 8.965605 9.793155 8.014762 7.969951 4.376933 6.577144 11.636556 12.650743 2.489832 4.957798 0.000000 7.673196 2.862936 9.997021 10.515526 4.526161 11.461096 11.975675 13.637526 9.598822 11.250538 10.049928 11.205959 8.135466 11.556367 7.086446 7.988336 5.743760 6.842346 5.598896 12.537653 13.260214 3.392352 3.877083 2.154856 3.401867 1.082231 2.148910 12.064064 9.561304 9.981253 12.218538 10.784896 11.662922 12.548235 10.855603 8.947242 5.022952 7.034013 12.540479 14.020575 4.959984 2.501245 4.290188 0.000000 C19H17Cl2N3O3 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 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441253 0.0626470 0.0614383 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.63D-07 NBFU= 1217 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= 1322 1322 1322 1322 1322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94778343810 -2045.03310100581 -0.085317567708 -2045.03283487290 0.000266132911 -2045.03371664056 -0.000881767661 -2045.03376066951 -0.000044028955 -2045.03377367281 -0.000013003299 -2045.03377513759 -0.000001464774 -2045.03377525079 -0.000000113208 -2045.03377526511 -0.000000014320 -2045.03377526591 -0.000000000799 -2045.03377526624 -0.000000000327 -2045.03377526635 -0.000000000107 -2045.03377527 12 2.037820407258e+03 -1.018397867269e+04 3.413113322308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT29662.800S Mon Jul 5 13:27:39 2021 GINC-CIBELES19 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF93 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0337753 RMSD=5.282e-09 Dipole=-0.3354137,-0.7169488,-1.1490337 Quadrupole=-9.8367163,6.1215112,3.7152052,-15.2882441,-1.8426395,-3.2499811 PG=C01 [X(C19H17Cl2N3O3)] 0 0.1477169867 0.7004105063 1.915324235 0 -7.3788718067 -2.3015299083 1.0584776744 0 2.8065660665 -0.2760599202 0.7956683253 0 3.3863394614 0.3160458894 -1.3297151291 0 -2.8631994539 -0.2015227772 -2.1154459161 0 4.0892336611 2.3066876085 0.5639250697 0 4.4186834859 2.2949432676 1.8826147746 0 6.2766927695 2.4834949363 0.6001504231 0 2.4835155063 0.6062969257 -0.2613967266 0 4.0638531416 -0.9144711901 0.5067089893 0 2.7263099998 2.0839243321 0.1233412017 0 4.0574633937 -0.9093449578 -1.0179037721 0 1.0313289979 0.3900019294 -0.6927808278 0 4.0931106598 -2.276549708 1.1666604783 0 -0.0551750977 0.4059890054 0.1917132361 0 0.7471118335 0.1760418076 -2.0461828411 0 -1.3610586795 0.1990982215 -0.2457538055 0 -0.5448012638 -0.0380651131 -2.5063705249 0 -1.5999167346 -0.0324244211 -1.5982406853 0 5.2138136854 2.4141575056 -0.1802708359 0 5.7356576013 2.4062042894 1.8500485888 0 -3.8825459488 -0.692723314 -1.3177259806 0 -3.7508104549 -1.8969995605 -0.6282067386 0 -5.0786752518 0.0157711587 -1.2902415849 0 -4.8249015619 -2.3898595381 0.1058742614 0 -6.158839809 -0.4797438822 -0.5635455496 0 -6.0213157943 -1.6768816675 0.1319986328 0 4.8796172356 -0.2864559037 0.882989003 0 2.0640231784 2.3758696959 0.9339662684 0 2.5266657592 2.7034494318 -0.7525393564 0 5.0512856853 -0.8731043202 -1.4643515384 0 3.4967330046 -1.7646318302 -1.4155460157 0 4.0078393359 -2.1714358954 2.2495080826 0 5.0359085486 -2.7840440297 0.9438187829 0 3.2635944288 -2.8918407503 0.8101015049 0 1.5732740218 0.1678918881 -2.7444706156 0 -2.1757602465 0.2208760128 0.464345838 0 -0.7496877144 -0.2097649181 -3.5553707874 0 5.1981325865 2.4262707764 -1.2581450689 0 6.3241000009 2.4418187629 2.7540523032 0 -2.8145371305 -2.4399929536 -0.6644867894 0 -5.1548110136 0.9455608958 -1.8398516666 0 -4.7378961282 -3.3230802589 0.6470428382 0 -7.0959212447 0.0608324848 -0.5338748317