Gaussian 16 GINC-CIBELES2-178 PAULAPLA Optimization difenoconazole_RR CONF98 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-2508562/Gau-14482.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508562/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF98/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 CONF98 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 1.7268 1.3888 1.4141 1.4051 1.415 1.3584 1.365 1.3359 1.4356 1.3424 1.3094 1.3077 1.3512 1.5368 1.5259 1.5255 1.5189 1.092 1.0878 1.091 1.0947 1.092 1.3946 1.3916 1.091 1.0907 1.0895 1.3853 1.384 1.0805 1.386 1.0814 1.3878 1.0817 1.0788 1.0787 1.386 1.389 1.3856 1.0819 1.3845 1.0825 1.3853 1.0811 1.3867 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 108.9736 109.4063 120.1613 121.6501 109.5966 128.5259 102.7032 102.5181 106.9238 109.3121 112.6615 108.603 109.4845 109.7458 101.6362 112.5984 106.8737 114.1211 111.4374 109.7484 111.5626 108.2086 109.2126 110.865 108.7929 108.126 103.4924 110.4147 109.2247 111.7963 113.1795 108.6316 123.0314 120.0619 116.8862 110.1263 112.1731 110.5779 107.9295 107.8658 108.0243 121.8892 116.4344 121.6764 122.5666 118.9408 118.4926 119.8334 120.3451 119.8206 119.0536 119.8102 121.1353 116.4804 123.5053 119.9667 110.2477 123.1826 126.568 114.9322 121.7811 123.2852 117.7406 121.8936 120.2971 119.9475 119.7372 120.3135 119.7478 120.554 119.6971 119.676 120.0753 120.2475 119.8236 119.9879 120.1862 119.7931 119.7028 120.5039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -21.0458 -138.4303 99.2764 30.4582 -92.0659 147.3563 1.2125 119.0625 -121.1212 17.0534 -102.7311 137.8747 -151.0722 31.445 -133.1877 49.8203 175.4096 0.4487 -92.6247 29.5938 147.0751 81.3036 -156.4779 -38.9966 -0.4878 179.9545 -175.0033 5.439 -0.2815 179.2803 0.2897 179.8287 0.001 -179.5534 59.4234 -61.2535 179.9698 -56.8985 -177.5755 63.6478 -176.5518 62.7713 -56.0054 47.5527 -134.1473 166.3912 -15.3088 -74.496 103.804 -28.3069 90.5276 -146.412 93.1646 -148.0009 -24.9405 -141.8375 -23.003 100.0574 -173.8594 65.9153 -54.7425 70.9428 -49.2825 -169.9402 -54.9467 -175.172 64.1703 -0.1936 179.9078 -178.544 1.5574 -179.3598 0.73 -0.9578 179.132 179.0068 -0.6458 -1.0893 179.258 -0.113 179.5489 179.7976 -0.5405 -177.6238 -0.0465 2.0307 179.608 178.0311 0.6319 -1.6261 -179.0253 -176.891 2.6102 0.1512 179.6524 177.2955 -2.314 0.3789 -179.2306 -0.6363 179.7721 179.8654 0.2737 -0.4197 -179.8597 179.1932 -0.2468 -179.5683 0.597 0.0226 -179.8121 -179.9025 -0.0676 -0.4636 179.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2709.5390778836 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= 1.28D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.08D-07 NBFU= 709 Berny optimization. local minimum Step number 23 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00091 0.00312 0.00459 0.00531 0.00966 0.01107 0.01410 0.01549 0.02101 0.02186 0.02248 0.02253 0.02263 0.02264 0.02267 0.02272 0.02273 0.02277 0.02278 0.02278 0.02279 0.02280 0.02281 0.02284 0.02507 0.02602 0.02645 0.03368 0.03860 0.04421 0.04760 0.04978 0.05333 0.05483 0.05691 0.05783 0.05990 0.06219 0.06947 0.07674 0.08892 0.09488 0.10315 0.11073 0.11354 0.12724 0.14342 0.15278 0.15532 0.15924 0.15940 0.15968 0.15992 0.16000 0.16001 0.16007 0.16021 0.16024 0.16069 0.16281 0.19346 0.19411 0.21930 0.22313 0.22362 0.23110 0.23226 0.23428 0.23860 0.24028 0.24460 0.24839 0.25000 0.25129 0.26044 0.27240 0.28592 0.29591 0.30183 0.30629 0.31703 0.32687 0.33426 0.34307 0.34560 0.34578 0.34680 0.34744 0.34864 0.34969 0.35046 0.35700 0.35775 0.35805 0.35849 0.35859 0.35893 0.36031 0.36160 0.36293 0.37621 0.39563 0.39945 0.40636 0.41974 0.42970 0.43542 0.43749 0.43892 0.45859 0.47221 0.47611 0.47840 0.48036 0.48237 0.48315 0.48730 0.49486 0.51710 0.52521 0.53895 0.56019 0.57799 0.61031 0.69694 -2.80263600e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.32621 3.32289 2.66594 2.71436 2.69900 2.71328 2.59986 2.61549 2.56766 2.73719 2.55635 2.49739 2.49484 2.57816 2.91911 2.90039 2.89012 2.88126 2.06278 2.05422 2.06174 2.06758 2.06199 2.65096 2.64236 2.06727 2.06419 2.06284 2.62807 2.62684 2.04380 2.62981 2.04370 2.63295 2.04453 2.03792 2.03945 2.62772 2.63407 2.63245 2.04614 2.62905 2.04650 2.62926 2.04514 2.63247 2.04530 1.89742 1.89801 2.09340 2.12528 1.91027 2.24463 1.78925 1.79119 1.86219 1.90372 1.96739 1.89660 1.90696 1.92484 1.76982 1.95352 1.84992 1.99723 1.94946 1.93281 1.95540 1.88508 1.90215 1.92188 1.88887 1.91015 1.80414 1.91618 1.88756 1.94937 1.98359 1.91830 2.15538 2.08617 2.04150 1.92291 1.93660 1.91896 1.89607 1.89569 1.89278 2.13241 2.02801 2.12274 2.13830 2.05982 2.08504 2.08897 2.10839 2.08583 2.07546 2.10311 2.10462 2.02518 2.15769 2.09915 1.92663 2.14043 2.21606 2.00742 2.12383 2.15190 2.05387 2.11954 2.10776 2.08996 2.08052 2.11269 2.08787 2.09170 2.10361 2.08321 2.10365 2.09631 2.08472 2.10312 2.09530 2.08623 2.08418 2.11278 -0.33652 -2.38226 1.75669 0.55000 -1.58656 2.58770 -0.04448 2.00597 -2.17623 0.37494 -1.70709 2.48306 -2.71243 0.48090 -2.25844 0.95082 3.06911 0.00397 -1.67502 0.44461 2.51832 1.37428 -2.78927 -0.71556 -0.00346 3.12681 -3.06186 0.06841 -0.00335 3.12958 0.00130 -3.12836 0.00138 -3.13139 1.06495 -1.03339 -3.12065 -0.95887 -3.05721 1.13871 -3.04875 1.13610 -0.95116 0.87902 -2.28077 2.94622 -0.21357 -1.25336 1.87003 -0.55239 1.50662 -2.59400 1.55368 -2.67050 -0.48793 -2.51594 -0.45693 1.72563 -3.05403 1.12861 -0.96524 1.22823 -0.87232 -2.96617 -0.99389 -3.09444 1.09490 0.00010 -3.13511 -3.12373 0.02425 -3.14054 0.00880 -0.01598 3.13337 3.13295 -0.00670 -0.01467 3.12887 -0.00189 3.13945 3.13184 -0.01001 -3.09595 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0.00009 0.00009 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 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 3.32620 3.32288 2.66593 2.71437 2.69901 2.71329 2.59986 2.61550 2.56766 2.73719 2.55635 2.49739 2.49484 2.57817 2.91909 2.90041 2.89012 2.88126 2.06278 2.05422 2.06173 2.06758 2.06199 2.65096 2.64235 2.06727 2.06419 2.06284 2.62806 2.62684 2.04380 2.62981 2.04370 2.63295 2.04453 2.03792 2.03945 2.62772 2.63406 2.63245 2.04614 2.62905 2.04650 2.62925 2.04514 2.63247 2.04530 1.89743 1.89804 2.09338 2.12528 1.91027 2.24463 1.78924 1.79118 1.86217 1.90374 1.96741 1.89657 1.90698 1.92483 1.76982 1.95353 1.84992 1.99722 1.94946 1.93281 1.95538 1.88510 1.90214 1.92190 1.88885 1.91016 1.80416 1.91618 1.88757 1.94936 1.98357 1.91831 2.15539 2.08617 2.04150 1.92290 1.93660 1.91895 1.89607 1.89570 1.89279 2.13242 2.02801 2.12274 2.13830 2.05982 2.08503 2.08897 2.10839 2.08583 2.07545 2.10310 2.10463 2.02517 2.15771 2.09915 1.92664 2.14042 2.21606 2.00743 2.12382 2.15189 2.05389 2.11951 2.10777 2.08996 2.08053 2.11269 2.08787 2.09170 2.10362 2.08322 2.10365 2.09631 2.08472 2.10312 2.09530 2.08623 2.08418 2.11278 -0.33667 -2.38237 1.75656 0.55005 -1.58651 2.58773 -0.04428 2.00616 -2.17606 0.37476 -1.70726 2.48288 -2.71270 0.48061 -2.25812 0.95115 3.06916 0.00403 -1.67526 0.44440 2.51814 1.37402 -2.78950 -0.71577 -0.00348 3.12679 -3.06187 0.06840 -0.00343 3.12957 0.00128 -3.12838 0.00145 -3.13140 1.06515 -1.03321 -3.12049 -0.95864 -3.05700 1.13891 -3.04852 1.13631 -0.95097 0.87906 -2.28073 2.94626 -0.21353 -1.25335 1.87003 -0.55230 1.50671 -2.59394 1.55378 -2.67040 -0.48786 -2.51586 -0.45684 1.72569 -3.05404 1.12860 -0.96525 1.22821 -0.87233 -2.96618 -0.99389 -3.09444 1.09490 0.00010 -3.13512 -3.12372 0.02424 -3.14054 0.00881 -0.01598 3.13337 3.13295 -0.00671 -0.01466 3.12887 -0.00188 3.13945 3.13184 -0.01001 -3.09597 -0.00424 0.04371 3.13544 3.10008 0.01230 -0.04125 -3.12903 -3.07849 0.05892 -0.00409 3.13332 3.08305 -0.05954 0.01120 -3.13139 -0.00534 3.14066 3.14052 0.00333 -0.00877 -3.14013 3.13383 0.00247 -3.13492 0.00774 0.00229 -3.13824 -3.14118 -0.00065 -0.00977 3.13076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001719 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.701359e-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 1.7602 1.7584 1.4108 1.4364 1.4282 1.4358 1.3758 1.3841 1.3587 1.4485 1.3528 1.3216 1.3202 1.3643 1.5447 1.5348 1.5294 1.5247 1.0916 1.087 1.091 1.0941 1.0912 1.4028 1.3983 1.094 1.0923 1.0916 1.3907 1.3901 1.0815 1.3916 1.0815 1.3933 1.0819 1.0784 1.0792 1.3905 1.3939 1.393 1.0828 1.3912 1.083 1.3913 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.7143 108.7482 119.9431 121.7697 109.4505 128.608 102.5165 102.6279 106.6959 109.0751 112.7233 108.6673 109.2606 110.2854 101.4033 111.9286 105.9925 114.4328 111.696 110.7421 112.0361 108.0073 108.9849 110.1154 108.2245 109.4433 103.3699 109.7892 108.149 111.6906 113.6511 109.9108 123.4943 119.5287 116.9692 110.1745 110.9592 109.9481 108.6369 108.6152 108.4485 122.1783 116.1966 121.6242 122.5156 118.0192 119.4637 119.6891 120.8018 119.509 118.9149 120.4991 120.5861 116.0342 123.6267 120.2726 110.3879 122.6375 126.9709 115.0167 121.6864 123.2949 117.6778 121.4409 120.7659 119.7461 119.2051 121.0484 119.626 119.8459 120.5281 119.3594 120.5302 120.1099 119.4458 120.5 120.0517 119.5323 119.4145 121.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -19.2813 -136.4937 100.6508 31.5129 -90.903 148.2642 -2.5485 114.9334 -124.689 21.4822 -97.8092 142.2686 -155.411 27.5538 -129.3992 54.4782 175.8471 0.2273 -95.9719 25.4742 144.2893 78.7404 -159.8136 -40.9985 -0.1981 179.1531 -175.4317 3.9194 -0.1917 179.3116 0.0745 -179.2416 0.0789 -179.4154 61.017 -59.2089 -178.8001 -54.9395 -175.1653 65.2434 -174.6805 65.0937 -54.4976 50.3641 -130.6787 168.8061 -12.2367 -71.8124 107.1448 -31.6495 86.323 -148.6254 89.0194 -153.0081 -27.9565 -144.1529 -26.1804 98.8712 -174.9828 64.6646 -55.3041 70.3723 -49.9803 -169.949 -56.9456 -177.2983 62.733 0.0055 -179.6285 -178.9765 1.3895 -179.9399 0.5044 -0.9157 179.5286 179.5048 -0.3839 -0.8404 179.2708 -0.1083 179.8772 179.4412 -0.5733 -177.3848 -0.2432 2.5054 179.647 177.6207 0.7054 -2.3647 -179.2801 -176.3847 3.3757 -0.2346 179.5258 176.646 -3.4107 0.6423 -179.4144 -0.3059 179.9469 179.9382 0.191 -0.5023 -179.9162 179.5547 0.1408 -179.6172 0.4438 0.1311 -179.8079 -179.9766 -0.0376 -0.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527762092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.486761 0.000000 2.956854 10.954220 0.000000 4.512385 10.167805 2.244801 0.000000 4.977120 5.853500 6.370739 6.295448 0.000000 4.500609 12.480289 2.844171 2.815575 7.772435 0.000000 4.637583 13.503023 3.114610 3.814941 8.598246 1.335864 0.000000 6.566299 14.117785 4.448353 4.073198 9.798688 2.174137 2.243203 0.000000 3.145232 10.254721 1.388804 1.405083 5.689037 2.458550 3.283642 4.299975 0.000000 4.152593 10.900125 1.414120 2.310115 6.947538 3.703040 3.973141 4.790434 2.281576 0.000000 3.430192 11.239093 2.387957 2.390359 6.359584 1.435597 2.420348 3.569746 1.536829 3.514064 0.000000 5.083665 10.808116 2.279705 1.415013 7.233424 3.383702 4.018564 4.134360 2.301683 1.525486 3.374445 0.000000 2.735062 8.931661 2.426932 2.394324 4.163397 3.785389 4.625260 5.744847 1.525870 3.211617 2.504921 3.394023 0.000000 4.337019 9.910087 2.440825 3.187169 6.361588 5.072049 5.397307 6.287274 3.134226 1.518920 4.589920 2.555006 3.399975 0.000000 1.728747 8.951569 2.990923 3.704106 3.609589 4.561703 5.150757 6.657925 2.567670 3.959874 3.228708 4.537611 1.394562 3.925951 0.000000 3.995486 7.819388 3.584664 2.715229 3.657900 4.667347 5.701198 6.442426 2.528239 4.011227 3.448699 3.809950 1.391552 3.961905 2.374106 0.000000 2.653271 7.929885 4.319995 4.807260 2.333481 5.865597 6.504502 7.970466 3.842827 5.137568 4.478517 5.676555 2.427509 4.802651 1.385299 2.752198 0.000000 4.495068 6.617876 4.761225 4.090323 2.419192 5.948480 6.953224 7.788265 3.820975 5.185920 4.641363 5.113473 2.434139 4.844276 2.768312 1.383955 2.401728 0.000000 3.956514 6.684498 5.052528 4.961139 1.358409 6.457589 7.295837 8.467753 4.332642 5.657089 5.061672 5.916164 2.807235 5.204833 2.397966 2.388867 1.385963 1.387780 0.000000 5.767463 12.896406 3.762605 3.038380 8.595510 1.342359 2.188454 1.307658 3.276834 4.244113 2.502701 3.471787 4.626483 5.655005 5.620341 5.229001 6.875685 6.554859 7.278072 0.000000 5.919050 14.406254 4.055014 4.389622 9.734408 2.065972 1.309365 1.351246 4.226048 4.585233 3.447831 4.371163 5.671893 6.091336 6.348089 6.617088 7.707299 7.932303 8.409966 2.074079 0.000000 6.186264 4.490131 7.238303 6.905772 1.365015 8.708652 9.611685 10.632935 6.531526 7.608706 7.335235 7.774389 5.036203 6.868661 4.720923 4.240963 3.547146 2.880892 2.360471 9.407498 10.681310 0.000000 7.316783 3.985418 8.456214 7.968253 2.354850 9.680243 10.644551 11.588401 7.638110 8.874342 8.297933 8.929986 6.153506 8.199880 5.865901 5.267283 4.667260 3.885181 3.479439 10.325098 11.702202 1.385951 0.000000 6.534525 3.985635 7.191742 6.832643 2.407535 8.957237 9.838634 10.772385 6.623148 7.308484 7.663651 7.492450 5.220644 6.359973 5.060263 4.377879 4.061895 3.175546 2.952834 9.592510 10.847079 1.389036 2.406800 0.000000 8.561144 2.697764 9.489016 8.853030 3.627417 10.773512 11.779631 12.595186 8.677851 9.758868 9.429470 9.738750 7.233063 8.980751 7.063884 6.223183 5.910173 4.868220 4.669667 11.328793 12.786504 2.399595 1.385596 2.778397 0.000000 7.900838 2.697678 8.376866 7.838989 3.659981 10.122246 11.050991 11.841326 7.793224 8.355046 8.870157 8.433071 6.452365 7.334928 6.407022 5.483505 5.442402 4.315978 4.287744 10.657772 12.002474 2.398895 2.775209 1.384498 2.406659 0.000000 8.810939 1.726774 9.446939 8.787381 4.126898 10.967050 11.957965 12.704437 8.739079 9.520283 9.678776 9.507419 7.354706 8.592607 7.288501 6.307824 6.226619 5.038202 4.987428 11.473840 12.917421 2.763359 2.395740 2.397755 1.385301 1.386658 0.000000 4.684340 11.904942 2.022061 3.195270 7.938328 3.988214 3.921673 4.729723 3.145183 1.092023 4.114674 2.176538 4.203990 2.149546 4.818213 5.088265 6.032310 6.260015 6.661795 4.478797 4.362433 8.629935 9.915319 8.304451 10.805210 9.344099 10.541239 0.000000 2.768219 11.524495 2.674116 3.337652 6.273393 2.054295 2.539739 4.197468 2.176218 4.015899 1.087775 4.217813 2.777111 4.985543 3.005523 3.913758 4.228601 4.922552 5.048498 3.313765 3.766125 7.387989 8.344902 7.826747 9.562851 9.109007 9.898079 4.524407 0.000000 4.058236 10.876257 3.317140 2.660549 6.141829 2.069343 3.248005 3.944951 2.152336 4.316505 1.091046 3.902491 2.692391 5.276720 3.514811 3.251884 4.556556 4.352556 4.905091 2.720915 4.104710 7.061985 7.887957 7.500051 9.001172 8.656257 9.339557 5.026074 1.764112 0.000000 5.714002 11.834258 2.809509 2.069119 8.220166 3.129511 3.621629 3.315561 2.921050 2.183025 3.579159 1.094698 4.241332 3.443999 5.365525 4.724650 6.584360 6.072158 6.884491 2.921566 3.663623 8.800831 9.925060 8.562722 10.748868 9.498109 10.546874 2.366054 4.452568 4.133855 0.000000 5.857319 10.348725 3.203553 2.052413 7.365466 4.402364 5.092860 4.982917 3.141759 2.197966 4.320375 1.092029 3.920609 2.653649 5.105159 4.005673 6.081816 5.190502 6.117441 4.332255 5.358693 7.720509 8.861530 7.276770 9.533551 8.074156 9.170067 2.817938 5.193588 4.701165 1.776157 0.000000 5.409445 10.171536 3.369816 3.828628 7.170212 5.823212 6.111976 6.755312 4.060079 2.153551 5.499660 2.897486 4.397766 1.090991 4.988872 4.783534 5.790423 5.624533 6.074428 6.235057 6.638662 7.530013 8.854016 6.857171 9.513061 7.684895 8.984941 2.453338 5.976238 6.164410 3.659011 2.662023 0.000000 4.294243 8.862916 2.787291 2.997531 5.457285 5.259534 5.810401 6.641023 3.010694 2.178850 4.543943 2.765287 2.856990 1.090747 3.466202 3.117091 4.151406 3.875300 4.327875 5.824560 6.575458 5.870372 7.183586 5.340260 7.929365 6.302927 7.539367 3.071410 4.985384 5.039468 3.816335 2.694846 1.764273 0.000000 3.924740 10.124256 2.680824 3.999044 6.314053 5.504378 5.651883 6.856193 3.596641 2.158135 4.950839 3.486059 3.694102 1.089536 3.827465 4.443241 4.630044 5.168312 5.241002 6.271341 6.461164 6.913699 8.282360 6.438231 9.117608 7.479419 8.758352 2.517943 5.119856 5.724510 4.294761 3.721655 1.762581 1.764158 0.000000 4.866541 8.024977 3.848439 2.323929 4.535444 4.592125 5.740035 6.095486 2.704954 4.036094 3.593560 3.434497 2.135232 4.126277 3.357192 1.080542 3.832672 2.123598 3.361543 4.876233 6.478450 4.914413 5.838906 4.925570 6.647954 5.853340 6.645956 5.103410 4.306108 3.282805 4.280314 3.469843 4.788561 3.310059 4.827754 0.000000 2.770316 8.229809 5.008826 5.782371 2.544900 6.595398 7.091870 8.735808 4.711639 5.881191 5.234676 6.582175 3.404539 5.487233 2.145240 3.833572 1.081375 3.380775 2.140298 7.696839 8.346895 3.822500 4.857334 4.427939 6.131369 5.796725 6.521481 6.682664 4.798373 5.376021 7.467229 7.025959 6.470184 4.933346 5.123715 4.914042 0.000000 5.576588 5.829873 5.666416 4.682316 2.705020 6.709363 7.797893 8.418853 4.666842 5.946272 5.466385 5.687029 3.404480 5.547147 3.849776 2.138654 3.389428 1.081703 2.156015 7.161755 8.696988 2.669979 3.442287 2.887212 4.218222 3.769896 4.347102 7.035684 5.847118 5.049272 6.633377 5.596461 6.199411 4.512180 5.968465 2.437209 4.284144 0.000000 6.216022 12.370505 4.228697 2.899021 8.399352 2.133285 3.215575 2.134177 3.456147 4.588002 2.837161 3.530775 4.628189 5.869472 5.771467 4.942796 6.917368 6.233049 7.115003 1.078802 3.131917 9.101292 9.939670 9.281967 10.871336 10.265073 11.013298 4.993223 3.795331 2.683515 3.092544 4.195752 6.407702 5.870892 6.604571 4.412817 7.822208 6.699552 0.000000 6.565677 15.386367 4.787949 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6.518681 5.859329 4.402538 5.425920 4.561110 4.099071 2.985669 8.836879 11.093234 4.281057 0.000000 9.454711 2.844475 10.447618 9.742345 4.494908 11.585811 12.621644 13.395528 9.578214 10.756684 10.240681 10.682127 8.140443 10.024282 7.971452 7.108895 6.803650 5.760959 5.575357 12.111957 13.621830 3.380082 2.142444 3.859505 1.081110 3.386425 2.143995 11.812962 10.363694 9.740331 11.669392 10.480978 10.564185 8.968303 10.175134 7.493451 6.984049 5.065952 11.613509 14.626128 2.473449 4.941875 0.000000 8.372325 2.842686 8.595841 8.056168 4.542431 10.494377 11.394038 12.116624 8.118210 8.400092 9.314168 8.485736 6.879199 7.265825 6.917132 5.932575 6.071900 4.920475 5.002469 10.981042 12.292753 3.379832 3.856332 2.140552 3.385804 1.081135 2.144590 9.341953 9.612992 9.172278 9.552372 8.015521 7.466822 6.270597 7.431563 6.209536 6.456493 4.397604 10.592919 13.206233 4.938193 2.461138 4.278530 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4170716 0.0639315 0.0614980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.623690 0.000000 3.051923 11.055178 0.000000 4.590436 10.231135 2.277688 0.000000 5.018131 5.905553 6.417870 6.328283 0.000000 4.549473 12.567615 2.888610 2.832846 7.839380 0.000000 4.737230 13.650323 3.210575 3.879242 8.715717 1.358746 0.000000 6.654837 14.182388 4.513552 4.088974 9.867042 2.194830 2.265566 0.000000 3.194104 10.336915 1.410755 1.428250 5.723313 2.482574 3.354876 4.340466 0.000000 4.304416 11.017799 1.436380 2.327253 7.017920 3.726134 4.050387 4.815554 2.313816 0.000000 3.431579 11.334073 2.408483 2.416277 6.418083 1.448460 2.452886 3.603405 1.544726 3.537042 0.000000 5.198673 10.956556 2.295838 1.435808 7.324492 3.344863 4.019774 4.076741 2.328018 1.529384 3.369292 0.000000 2.774171 9.012041 2.453305 2.416978 4.188699 3.819730 4.707978 5.790207 1.534822 3.261995 2.527016 3.454151 0.000000 4.523253 10.005047 2.454312 3.165791 6.413672 5.093164 5.488534 6.305948 3.144716 1.524699 4.606689 2.567634 3.429438 0.000000 1.760154 9.047529 3.043778 3.743024 3.630028 4.602372 5.245565 6.719631 2.588433 4.054728 3.240550 4.623050 1.402827 4.028256 0.000000 4.041261 7.872560 3.592257 2.712098 3.683996 4.708524 5.784666 6.477562 2.535016 4.017981 3.497700 3.848255 1.398274 3.920868 2.387940 0.000000 2.682064 8.020076 4.368763 4.841752 2.347361 5.914468 6.607302 8.034327 3.866091 5.225946 4.505417 5.765850 2.438838 4.896220 1.390714 2.767027 0.000000 4.540821 6.656545 4.777616 4.093454 2.440723 5.998969 7.048459 7.830772 3.835278 5.204851 4.697052 5.164516 2.444795 4.817880 2.782835 1.390063 2.415126 0.000000 3.992117 6.747744 5.082379 4.977730 1.375788 6.507920 7.396377 8.520176 4.349754 5.708748 5.104347 5.987301 2.815639 5.236309 2.405802 2.397174 1.391635 1.393296 0.000000 5.819757 12.938844 3.798629 3.028027 8.638016 1.352761 2.213654 1.320215 3.290257 4.242891 2.524542 3.399532 4.644868 5.639585 5.649406 5.244706 6.908024 6.577519 7.304718 0.000000 6.032602 14.530074 4.150310 4.441611 9.842716 2.090704 1.321564 1.364306 4.293423 4.652983 3.485326 4.352444 5.748734 6.168774 6.442941 6.686647 7.807686 8.012669 8.501012 2.095672 0.000000 6.262714 4.523512 7.299427 6.940441 1.384057 8.776990 9.735387 10.694517 6.576217 7.689962 7.400849 7.878342 5.075327 6.929560 4.767650 4.265892 3.591360 2.893540 2.389414 9.443275 10.790523 0.000000 7.361865 4.022390 8.489382 7.957611 2.374261 9.700148 10.721457 11.593846 7.644035 8.926994 8.320104 8.993020 6.157044 8.239929 5.880714 5.259986 4.686902 3.875211 3.490197 10.306482 11.759760 1.390531 0.000000 6.655935 4.021475 7.290692 6.923362 2.423050 9.073669 10.009393 10.885619 6.717040 7.430416 7.775634 7.656503 5.307652 6.454163 5.151011 4.443862 4.138389 3.216943 3.002663 9.679529 11.006134 1.393888 2.420629 0.000000 8.628827 2.727572 9.535014 8.851858 3.653422 10.799965 11.864868 12.601308 8.696832 9.823105 9.462142 9.816834 7.251810 9.030938 7.097654 6.225117 5.947712 4.865559 4.692460 11.312025 12.849042 2.407548 1.393033 2.794741 0.000000 8.031466 2.727372 8.478971 7.927031 3.683509 10.234198 11.219212 11.945385 7.887624 8.478932 8.980781 8.601044 6.539768 7.430670 6.501377 5.545354 5.522523 4.352690 4.337887 10.736387 12.156208 2.407429 2.792996 1.391235 2.424040 0.000000 8.909795 1.758396 9.517872 8.825603 4.147347 11.030669 12.079890 12.751863 8.791937 9.610778 9.746260 9.627758 7.404124 8.661678 7.350175 6.334281 6.282941 5.049362 5.019728 11.497518 13.019490 2.765123 2.403519 2.404493 1.391342 1.393042 0.000000 4.816881 12.023715 2.029454 3.225954 7.997416 4.014961 3.995940 4.776159 3.172757 1.091575 4.130557 2.182859 4.243229 2.166823 4.896157 5.092716 6.105908 6.273365 6.702501 4.496414 4.442369 8.704023 9.963857 8.418029 10.867601 9.463572 10.630139 0.000000 2.738815 11.651604 2.662481 3.356990 6.364715 2.062332 2.548807 4.227672 2.173209 4.016572 1.087047 4.195667 2.807600 4.996095 3.025144 3.983053 4.276139 5.008243 5.121596 3.338742 3.789069 7.487779 8.412039 7.957541 9.638946 9.239525 9.997372 4.503832 0.000000 4.017134 10.950907 3.335065 2.687086 6.178366 2.077638 3.267778 3.976999 2.151897 4.341277 1.091024 3.912257 2.694556 5.284857 3.489172 3.303235 4.548139 4.405101 4.927458 2.746793 4.132585 7.104906 7.881426 7.596280 9.006422 8.751515 9.386277 5.047914 1.778082 0.000000 5.755451 11.983149 2.784052 2.079028 8.275807 3.006493 3.525035 3.193827 2.898093 2.184723 3.500051 1.094118 4.254382 3.471580 5.392363 4.740230 6.621658 6.100842 6.918682 2.785977 3.560567 8.879580 9.958763 8.714979 10.805888 9.663531 10.659159 2.382130 4.345054 4.080143 0.000000 6.014554 10.550368 3.232980 2.056255 7.507059 4.349296 5.078598 4.872131 3.180651 2.206484 4.322143 1.091158 4.013620 2.687620 5.233761 4.073484 6.221259 5.278256 6.235873 4.219892 5.303887 7.876345 8.974512 7.499825 9.662451 8.302050 9.345837 2.821414 5.188715 4.717015 1.789097 0.000000 5.603615 10.255979 3.391396 3.802598 7.216629 5.839868 6.201196 6.763492 4.073369 2.161463 5.515532 2.908048 4.426870 1.093952 5.092004 4.734029 5.885338 5.585599 6.100688 6.209149 6.712249 7.582391 8.885315 6.943871 9.553415 7.773251 9.045425 2.488088 5.985867 6.171284 3.711656 2.680332 0.000000 4.443957 8.969625 2.768441 2.927998 5.503400 5.234157 5.857450 6.610959 2.975583 2.170107 4.518350 2.764967 2.850263 1.092324 3.542122 3.037980 4.230100 3.825453 4.346842 5.759392 6.605738 5.930589 7.218184 5.449020 7.978974 6.415576 7.617023 3.076062 4.965551 5.002625 3.822156 2.742101 1.775850 0.000000 4.123838 10.209607 2.682150 3.981337 6.355124 5.539990 5.761333 6.898559 3.601794 2.156846 4.970811 3.493555 3.711467 1.091610 3.925493 4.393693 4.719176 5.130234 5.261305 6.275412 6.562201 6.965249 8.323692 6.507437 9.168236 7.551923 8.816912 2.520034 5.133495 5.732591 4.307554 3.752694 1.775028 1.771850 0.000000 4.903268 8.079431 3.822641 2.282102 4.572368 4.614739 5.796368 6.103324 2.689890 3.987143 3.636539 3.424730 2.132070 4.016425 3.365504 1.081532 3.848549 2.140314 3.377670 4.872357 6.517221 4.945747 5.839714 4.995559 6.654811 5.919502 6.677036 5.060290 4.365754 3.353424 4.270178 3.475351 4.663247 3.158237 4.718126 0.000000 2.798190 8.322827 5.071799 5.824963 2.545764 6.650232 7.204162 8.811363 4.741547 5.991159 5.260088 6.683095 3.419305 5.615645 2.155001 3.848484 1.081481 3.390930 2.142168 7.736909 8.460647 3.863602 4.880673 4.494508 6.173809 5.871723 6.578806 6.778869 4.843005 5.358276 7.511980 7.179711 6.604332 5.046210 5.256916 4.930010 0.000000 5.622542 5.829740 5.679522 4.685577 2.714495 6.769900 7.898524 8.465126 4.686616 5.949817 5.537771 5.733553 3.420219 5.489215 3.864702 2.151601 3.398308 1.081919 2.155431 7.193135 8.780178 2.649748 3.411008 2.882196 4.186879 3.760658 4.319945 7.036006 5.949229 5.129577 6.671299 5.673677 6.120453 4.432721 5.897692 2.471174 4.286925 0.000000 6.232109 12.356801 4.223830 2.837003 8.397582 2.136945 3.238812 2.149063 3.430282 4.539290 2.847850 3.422426 4.604690 5.791216 5.757824 4.916945 6.905340 6.213244 7.097457 1.078422 3.154065 9.086890 9.870597 9.317818 10.801329 10.290692 10.983094 4.970274 3.819297 2.713793 2.955079 4.038275 6.314254 5.741038 6.545802 4.373916 7.816316 6.692147 0.000000 6.701889 15.528908 4.898752 5.420555 10.777999 3.131156 2.099912 2.154674 5.236973 5.327011 4.473013 5.165320 6.691594 6.833178 7.296043 7.688961 8.672447 9.009658 9.441452 3.136760 1.079232 11.755007 12.753067 11.949637 13.856450 13.114016 14.011247 4.920501 4.639411 5.166277 4.314415 6.089452 7.311919 7.385203 7.146484 7.545469 9.262332 9.802973 4.166756 0.000000 7.351986 4.888085 8.716433 8.211716 2.577845 9.684803 10.699565 11.618980 7.801135 9.303622 8.286463 9.350295 6.322077 8.757183 5.960899 5.520825 4.757675 4.189218 3.694308 10.322830 11.762674 2.138988 1.082771 3.393886 2.160745 3.875575 3.393653 10.336336 8.303483 7.773164 10.260160 9.431682 9.487102 7.763365 8.825211 6.144763 4.863498 3.842828 9.901429 12.755973 0.000000 6.057323 4.881097 6.532052 6.351143 2.666494 8.553771 9.411054 10.345894 6.119349 6.587766 7.301983 6.942954 4.780948 5.513061 4.626911 4.069585 3.763857 3.059510 2.849454 9.196332 10.403051 2.149002 3.397941 1.082960 3.877627 2.153829 3.391407 7.532406 7.480014 7.263599 8.021360 6.790170 5.980173 4.553345 5.510114 4.654929 4.164687 2.988637 8.912684 11.306589 4.279739 0.000000 9.510053 2.863236 10.480052 9.717022 4.526305 11.587358 12.682557 13.369849 9.578542 10.805047 10.252734 10.735985 8.144123 10.062297 7.993500 7.097670 6.834834 5.752049 5.595590 12.065439 13.655946 3.392451 2.154875 3.876944 1.082241 3.401879 2.148918 11.860562 10.426180 9.721814 11.698802 10.582504 10.590687 9.003027 10.220018 7.485655 7.023468 5.033986 11.513472 14.677544 2.501262 4.959843 0.000000 8.535852 2.861191 8.730860 8.187845 4.570161 10.644420 11.600324 12.263147 8.250303 8.560258 9.459806 8.701575 7.000028 7.394512 7.041427 6.022557 6.172943 4.975830 5.066281 11.100822 12.487575 3.393012 3.875266 2.153004 3.401271 1.082324 2.149899 9.498645 9.768929 9.305257 9.776358 8.296040 7.591313 6.424495 7.527146 6.303891 6.549644 4.403118 10.659158 13.420600 4.957874 2.490658 4.290107 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042144 0.0629982 0.0603936 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= 716 716 716 716 716 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 2682.1851908224 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 -0.0522015387 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.8008715550 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 -0.0526944889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.0518949661 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 -0.0526961793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.1054684614 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 -0.0526896806 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.5556047157 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 -0.0526400466 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.6732411756 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 -0.0526374533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.5318458525 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 -0.0526365977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.3307425092 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 -0.0526323318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.1417906406 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 -0.0526293017 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9969845329 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 -0.0526293003 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9800612936 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 -0.0526330934 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9458603165 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 -0.0526359218 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9482157210 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 -0.0526360831 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9940597491 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 -0.0526377636 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9758795413 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 -0.0526351247 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9942677409 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 -0.0526351615 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0112971292 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 -0.0526345349 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0233687053 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 -0.0526345852 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0462477677 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 -0.0526351340 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0315434254 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 -0.0526341589 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.0125818674 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 -0.0526332579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2685.9650200306 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 -0.0526301377 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= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.37D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33074068905 -2044.56971085209 -0.238970163036 -2044.88700670593 -0.317295853843 -2044.91312424407 -0.026117538139 -2044.93509039472 -0.021966150651 -2044.93587894715 -0.000788552424 -2044.93600242055 -0.000123473405 -2044.93601068260 -0.000008262045 -2044.93601136996 -0.000000687369 -2044.93601158603 -0.000000216065 -2044.93601159992 -0.000000013888 -2044.93601160183 -0.000000001915 -2044.93601160175 0.000000000080 -2044.93601160209 -0.000000000340 -2044.93601160222 -0.000000000131 -2044.93601160233 -0.000000000102 -2044.93601160 16 2.039051719094e+03 -1.022720858990e+04 3.433734557526e+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. -1.25903862e+00 -5.77594921e-01 2.34201117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.008486407 -0.003551869 0.012074424 -0.010160015 -0.003480756 -0.010016797 0.007774296 -0.004937207 0.011270065 -0.005583692 0.010174924 -0.010374272 -0.003703907 -0.000099586 0.011912832 -0.012335401 0.001247293 -0.001447982 0.003802928 -0.010154055 0.016066508 0.010803347 0.006696565 -0.008671933 -0.009190524 0.005048034 0.007162397 0.005246400 -0.007162926 -0.007652259 -0.005601244 0.002985847 0.005555451 0.008299772 -0.003967975 -0.008821215 -0.000716198 0.000559146 -0.001009301 -0.002909321 -0.004264959 -0.000753586 -0.003745214 0.000972540 -0.002769177 0.000050640 0.002694775 -0.004975790 -0.001993932 -0.001865760 0.004078271 -0.002670452 0.002313379 -0.004330128 0.007032336 0.000212017 -0.001153268 -0.010805264 0.007521818 -0.010884382 0.017743642 -0.000874475 0.003218168 -0.004810565 -0.000447104 -0.005551382 -0.001907108 0.003009185 0.003825216 0.004150888 -0.003399876 -0.000327098 -0.004626591 0.003005088 0.000913362 0.002192834 -0.003769046 -0.003447824 0.004433094 0.001466982 0.004452202 0.000299051 0.000596233 0.000959181 0.000441269 -0.001735680 -0.000291695 -0.000175018 -0.000390838 -0.001697758 0.000113958 0.001293093 0.001315473 -0.001176134 0.000023263 0.000076461 0.001112576 -0.000584587 -0.001947373 -0.000979267 0.002048059 0.000337357 0.000522281 -0.000257275 0.001995025 0.002049326 0.000285383 -0.000461866 -0.000819862 -0.000203251 -0.000100146 -0.001100365 -0.000722543 0.000462618 -0.000693505 -0.000891760 0.000218659 0.000556488 -0.000115082 0.000268291 0.001134695 0.000413631 0.000960200 0.000852788 0.000834487 0.000921254 -0.001072316 0.000165986 -0.000411632 -0.000323120 -0.000691120 -0.000946552 0.017743642 0.005091649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94087046701 -2044.94087869914 -0.000008232138 -2044.94087867278 0.000000026364 -2044.94087879154 -0.000000118760 -2044.94087879378 -0.000000002236 -2044.94087879526 -0.000000001484 -2044.94087879526 0.000000000000 -2044.94087879543 -0.000000000175 -2044.94087879537 0.000000000062 -2044.94087880 9 2.038242429028e+03 -1.017948607695e+04 3.410390379235e+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) PT137128.200S Mon Jul 5 20:12:58 2021 -1.27032482e+00 -6.11178686e-01 2.81876044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9408788 7.249E-9 2.624E-6 -9.8156237,5.4246044,4.3910194,-15.9084641,-8.4092509,3.5623857 C01 [X(C19H17Cl2N3O3)] -1.0312337 -0.5991642 -0.8026692 -0.000001234 -0.000000255 -0.000000182 0.000001036 0.000000697 0.000001522 -0.000001878 0.000003233 -0.000004751 0.000004823 0.000001222 0.000002898 0.000003922 -0.000001091 0.000001178 -0.000008248 0.000004914 -0.000002123 0.000004707 -0.000012311 0.000001402 0.000003127 -0.000001468 -0.000010511 0.000002944 0.000002772 0.000004113 0.000003002 -0.000003309 -0.000000031 -0.000000397 -0.000001409 0.000003906 -0.000001837 0.000002031 -0.000001872 -0.000006913 0.000001276 -0.000000398 -0.000000657 0.000000207 -0.000001673 -0.000000897 -0.000002371 0.000002767 0.000003239 0.000000414 0.000001137 0.000000333 0.000001788 -0.000003481 0.000000479 -0.000000165 -0.000001063 -0.000002911 -0.000001896 0.000001421 0.000000341 -0.000001512 0.000001814 -0.000005013 0.000009048 0.000007934 -0.000001294 0.000001454 -0.000000981 -0.000000735 -0.000001195 -0.000001388 -0.000001464 -0.000000758 -0.000000072 0.000002871 0.000000232 0.000002552 0.000000231 0.000001099 0.000000763 -0.000000353 -0.000001983 -0.000002081 0.000000078 0.000001018 -0.000000984 0.000000523 -0.000000529 0.000000275 0.000000044 -0.000000973 -0.000001078 0.000001120 -0.000001238 0.000000173 0.000000420 -0.000000402 -0.000000359 -0.000000095 0.000000582 -0.000000818 0.000000305 0.000000842 -0.000000079 0.000000698 0.000000454 -0.000000414 -0.000000780 -0.000000307 0.000000407 0.000000763 -0.000001101 0.000000685 -0.000000103 0.000000145 0.000000113 -0.000000070 0.000000831 0.000000098 -0.000000739 0.000000490 -0.000000441 -0.000000320 -0.000000441 0.000000210 0.000000642 0.000000498 -0.000000623 -0.000000243 -0.000000285 0.000000143 0.000000535 -0.000000252 -0.000000110 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-CIBELES2-178 PAULAPLA Optimization difenoconazole_RR CONF98 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 CONF98 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/CONF98/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 1.7602 1.7584 1.4108 1.4364 1.4282 1.4358 1.3758 1.3841 1.3587 1.4485 1.3528 1.3216 1.3202 1.3643 1.5447 1.5348 1.5294 1.5247 1.0916 1.087 1.091 1.0941 1.0912 1.4028 1.3983 1.094 1.0923 1.0916 1.3907 1.3901 1.0815 1.3916 1.0815 1.3933 1.0819 1.0784 1.0792 1.3905 1.3939 1.393 1.0828 1.3912 1.083 1.3913 1.0822 1.393 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -19.2813 -136.4937 100.6508 31.5129 -90.903 148.2642 -2.5485 114.9334 -124.689 21.4822 -97.8092 142.2686 -155.411 27.5538 -129.3992 54.4782 175.8471 0.2273 -95.9719 25.4742 144.2893 78.7404 -159.8136 -40.9985 -0.1981 179.1531 -175.4317 3.9194 -0.1917 179.3116 0.0745 -179.2416 0.0789 -179.4154 61.017 -59.2089 -178.8001 -54.9395 -175.1653 65.2434 -174.6805 65.0937 -54.4976 50.3641 -130.6787 168.8061 -12.2367 -71.8124 107.1448 -31.6495 86.323 -148.6254 89.0194 -153.0081 -27.9565 -144.1529 -26.1804 98.8712 -174.9828 64.6646 -55.3041 70.3723 -49.9803 -169.949 -56.9456 -177.2983 62.733 0.0055 -179.6285 -178.9765 1.3895 -179.9399 0.5044 -0.9157 179.5286 179.5048 -0.3839 -0.8404 179.2708 -0.1083 179.8772 179.4412 -0.5733 -177.3848 -0.2432 2.5054 179.647 177.6207 0.7054 -2.3647 -179.2801 -176.3847 3.3757 -0.2346 179.5258 176.646 -3.4107 0.6423 -179.4144 -0.3059 179.9469 179.9382 0.191 -0.5023 -179.9162 179.5547 0.1408 -179.6172 0.4438 0.1311 -179.8079 -179.9766 -0.0376 -0.56 179.379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00092 0.00269 0.00350 0.00524 0.00730 0.00898 0.01061 0.01222 0.01293 0.01686 0.01741 0.01770 0.01814 0.01839 0.02082 0.02149 0.02269 0.02332 0.02445 0.02482 0.02613 0.02711 0.02727 0.02933 0.02942 0.03092 0.03503 0.03673 0.03724 0.04243 0.04344 0.04435 0.04528 0.05037 0.05079 0.05649 0.05764 0.05997 0.06608 0.07251 0.08342 0.09186 0.09371 0.09605 0.10546 0.10770 0.10837 0.11118 0.11253 0.11370 0.11497 0.11572 0.11575 0.11676 0.12221 0.12323 0.12371 0.14857 0.15073 0.15755 0.15973 0.16145 0.17346 0.17648 0.17804 0.18295 0.19340 0.19428 0.19818 0.20778 0.20958 0.21855 0.21997 0.22062 0.23249 0.24312 0.24517 0.24691 0.25288 0.25473 0.25892 0.28034 0.28554 0.28943 0.30012 0.30392 0.30841 0.32078 0.32926 0.33313 0.33661 0.33702 0.33986 0.34047 0.34282 0.34437 0.34827 0.35213 0.35843 0.35951 0.36105 0.36203 0.36316 0.36381 0.36516 0.36840 0.37021 0.37157 0.38439 0.38813 0.40787 0.41225 0.41241 0.42977 0.44448 0.45767 0.46318 0.46476 0.46757 0.48580 0.50931 0.51009 0.52033 0.52418 0.60106 Angle between quadratic step and forces= 74.68 degrees. 1 2 0.00015342 0.00000001 0.00000001 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 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0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 3.32620 3.32288 2.66593 2.71437 2.69901 2.71328 2.59985 2.61549 2.56768 2.73719 2.55635 2.49739 2.49485 2.57818 2.91909 2.90042 2.89012 2.88126 2.06278 2.05422 2.06174 2.06758 2.06199 2.65096 2.64235 2.06727 2.06419 2.06284 2.62806 2.62684 2.04380 2.62981 2.04371 2.63295 2.04453 2.03792 2.03945 2.62772 2.63406 2.63245 2.04614 2.62905 2.04650 2.62926 2.04514 2.63247 2.04530 1.89743 1.89804 2.09339 2.12527 1.91027 2.24464 1.78924 1.79118 1.86218 1.90374 1.96741 1.89658 1.90697 1.92483 1.76982 1.95353 1.84992 1.99722 1.94946 1.93282 1.95538 1.88508 1.90215 1.92189 1.88886 1.91016 1.80416 1.91618 1.88757 1.94936 1.98357 1.91830 2.15538 2.08617 2.04150 1.92291 1.93660 1.91895 1.89607 1.89570 1.89279 2.13241 2.02802 2.12274 2.13830 2.05983 2.08503 2.08898 2.10838 2.08583 2.07545 2.10310 2.10463 2.02517 2.15771 2.09915 1.92664 2.14043 2.21605 2.00743 2.12383 2.15189 2.05388 2.11953 2.10776 2.08996 2.08053 2.11269 2.08787 2.09170 2.10362 2.08322 2.10365 2.09631 2.08472 2.10312 2.09530 2.08623 2.08418 2.11277 -0.33665 -2.38237 1.75657 0.55004 -1.58652 2.58772 -0.04431 2.00614 -2.17608 0.37479 -1.70723 2.48291 -2.71252 0.48081 -2.25833 0.95094 3.06915 0.00402 -1.67527 0.44437 2.51811 1.37401 -2.78954 -0.71580 -0.00347 3.12678 -3.06185 0.06840 -0.00343 3.12957 0.00127 -3.12838 0.00145 -3.13140 1.06503 -1.03331 -3.12058 -0.95877 -3.05711 1.13880 -3.04864 1.13621 -0.95106 0.87905 -2.28074 2.94625 -0.21354 -1.25336 1.87004 -0.55231 1.50670 -2.59395 1.55376 -2.67041 -0.48787 -2.51586 -0.45685 1.72569 -3.05408 1.12856 -0.96529 1.22818 -0.87237 -2.96622 -0.99393 -3.09448 1.09486 0.00009 -3.13512 -3.12373 0.02424 -3.14054 0.00881 -0.01598 3.13337 3.13295 -0.00671 -0.01466 3.12887 -0.00188 3.13945 3.13184 -0.01001 -3.09596 -0.00424 0.04373 3.13544 3.10007 0.01231 -0.04126 -3.12903 -3.07849 0.05892 -0.00409 3.13332 3.08305 -0.05955 0.01121 -3.13139 -0.00534 3.14067 3.14052 0.00333 -0.00877 -3.14013 3.13384 0.00248 -3.13492 0.00774 0.00228 -3.13824 -3.14118 -0.00065 -0.00977 3.13076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001051 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.851542e-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 1.7602 1.7584 1.4108 1.4364 1.4282 1.4358 1.3758 1.3841 1.3587 1.4485 1.3528 1.3216 1.3202 1.3643 1.5447 1.5348 1.5294 1.5247 1.0916 1.087 1.091 1.0941 1.0912 1.4028 1.3983 1.094 1.0923 1.0916 1.3907 1.3901 1.0815 1.3916 1.0815 1.3933 1.0819 1.0784 1.0792 1.3905 1.3939 1.393 1.0828 1.3912 1.083 1.3913 1.0822 1.393 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.7143 108.7482 119.9431 121.7697 109.4505 128.608 102.5165 102.6279 106.6959 109.0751 112.7233 108.6673 109.2606 110.2854 101.4033 111.9286 105.9925 114.4328 111.696 110.7421 112.0361 108.0073 108.9849 110.1154 108.2245 109.4433 103.3699 109.7892 108.149 111.6906 113.6511 109.9108 123.4943 119.5287 116.9692 110.1745 110.9592 109.9481 108.6369 108.6152 108.4485 122.1783 116.1966 121.6242 122.5156 118.0192 119.4637 119.6891 120.8018 119.509 118.9149 120.4991 120.5861 116.0342 123.6267 120.2726 110.3879 122.6375 126.9709 115.0167 121.6864 123.2949 117.6778 121.4409 120.7659 119.7461 119.2051 121.0484 119.626 119.8459 120.5281 119.3594 120.5302 120.1099 119.4458 120.5 120.0517 119.5323 119.4145 121.0531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -19.2813 -136.4937 100.6508 31.5129 -90.903 148.2642 -2.5485 114.9334 -124.689 21.4822 -97.8092 142.2686 -155.411 27.5538 -129.3992 54.4782 175.8471 0.2273 -95.9719 25.4742 144.2893 78.7404 -159.8136 -40.9985 -0.1981 179.1531 -175.4317 3.9194 -0.1917 179.3116 0.0745 -179.2416 0.0789 -179.4154 61.017 -59.2089 -178.8001 -54.9395 -175.1653 65.2434 -174.6805 65.0937 -54.4976 50.3641 -130.6787 168.8061 -12.2367 -71.8124 107.1448 -31.6495 86.323 -148.6254 89.0194 -153.0081 -27.9565 -144.1529 -26.1804 98.8712 -174.9828 64.6646 -55.3041 70.3723 -49.9803 -169.949 -56.9456 -177.2983 62.733 0.0055 -179.6285 -178.9765 1.3895 -179.9399 0.5044 -0.9157 179.5286 179.5048 -0.3839 -0.8404 179.2708 -0.1083 179.8772 179.4412 -0.5733 -177.3848 -0.2432 2.5054 179.647 177.6207 0.7054 -2.3647 -179.2801 -176.3847 3.3757 -0.2346 179.5258 176.646 -3.4107 0.6423 -179.4144 -0.3059 179.9469 179.9382 0.191 -0.5023 -179.9162 179.5547 0.1408 -179.6172 0.4438 0.1311 -179.8079 -179.9766 -0.0376 -0.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2685.9650200306 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 -0.0526301377 0.000000 10.623690 0.000000 3.051923 11.055178 0.000000 4.590436 10.231135 2.277688 0.000000 5.018131 5.905553 6.417870 6.328283 0.000000 4.549473 12.567615 2.888610 2.832846 7.839380 0.000000 4.737230 13.650323 3.210575 3.879242 8.715717 1.358746 0.000000 6.654837 14.182388 4.513552 4.088974 9.867042 2.194830 2.265566 0.000000 3.194104 10.336915 1.410755 1.428250 5.723313 2.482574 3.354876 4.340466 0.000000 4.304416 11.017799 1.436380 2.327253 7.017920 3.726134 4.050387 4.815554 2.313816 0.000000 3.431579 11.334073 2.408483 2.416277 6.418083 1.448460 2.452886 3.603405 1.544726 3.537042 0.000000 5.198673 10.956556 2.295838 1.435808 7.324492 3.344863 4.019774 4.076741 2.328018 1.529384 3.369292 0.000000 2.774171 9.012041 2.453305 2.416978 4.188699 3.819730 4.707978 5.790207 1.534822 3.261995 2.527016 3.454151 0.000000 4.523253 10.005047 2.454312 3.165791 6.413672 5.093164 5.488534 6.305948 3.144716 1.524699 4.606689 2.567634 3.429438 0.000000 1.760154 9.047529 3.043778 3.743024 3.630028 4.602372 5.245565 6.719631 2.588433 4.054728 3.240550 4.623050 1.402827 4.028256 0.000000 4.041261 7.872560 3.592257 2.712098 3.683996 4.708524 5.784666 6.477562 2.535016 4.017981 3.497700 3.848255 1.398274 3.920868 2.387940 0.000000 2.682064 8.020076 4.368763 4.841752 2.347361 5.914468 6.607302 8.034327 3.866091 5.225946 4.505417 5.765850 2.438838 4.896220 1.390714 2.767027 0.000000 4.540821 6.656545 4.777616 4.093454 2.440723 5.998969 7.048459 7.830772 3.835278 5.204851 4.697052 5.164516 2.444795 4.817880 2.782835 1.390063 2.415126 0.000000 3.992117 6.747744 5.082379 4.977730 1.375788 6.507920 7.396377 8.520176 4.349754 5.708748 5.104347 5.987301 2.815639 5.236309 2.405802 2.397174 1.391635 1.393296 0.000000 5.819757 12.938844 3.798629 3.028027 8.638016 1.352761 2.213654 1.320215 3.290257 4.242891 2.524542 3.399532 4.644868 5.639585 5.649406 5.244706 6.908024 6.577519 7.304718 0.000000 6.032602 14.530074 4.150310 4.441611 9.842716 2.090704 1.321564 1.364306 4.293423 4.652983 3.485326 4.352444 5.748734 6.168774 6.442941 6.686647 7.807686 8.012669 8.501012 2.095672 0.000000 6.262714 4.523512 7.299427 6.940441 1.384057 8.776990 9.735387 10.694517 6.576217 7.689962 7.400849 7.878342 5.075327 6.929560 4.767650 4.265892 3.591360 2.893540 2.389414 9.443275 10.790523 0.000000 7.361865 4.022390 8.489382 7.957611 2.374261 9.700148 10.721457 11.593846 7.644035 8.926994 8.320104 8.993020 6.157044 8.239929 5.880714 5.259986 4.686902 3.875211 3.490197 10.306482 11.759760 1.390531 0.000000 6.655935 4.021475 7.290692 6.923362 2.423050 9.073669 10.009393 10.885619 6.717040 7.430416 7.775634 7.656503 5.307652 6.454163 5.151011 4.443862 4.138389 3.216943 3.002663 9.679529 11.006134 1.393888 2.420629 0.000000 8.628827 2.727572 9.535014 8.851858 3.653422 10.799965 11.864868 12.601308 8.696832 9.823105 9.462142 9.816834 7.251810 9.030938 7.097654 6.225117 5.947712 4.865559 4.692460 11.312025 12.849042 2.407548 1.393033 2.794741 0.000000 8.031466 2.727372 8.478971 7.927031 3.683509 10.234198 11.219212 11.945385 7.887624 8.478932 8.980781 8.601044 6.539768 7.430670 6.501377 5.545354 5.522523 4.352690 4.337887 10.736387 12.156208 2.407429 2.792996 1.391235 2.424040 0.000000 8.909795 1.758396 9.517872 8.825603 4.147347 11.030669 12.079890 12.751863 8.791937 9.610778 9.746260 9.627758 7.404124 8.661678 7.350175 6.334281 6.282941 5.049362 5.019728 11.497518 13.019490 2.765123 2.403519 2.404493 1.391342 1.393042 0.000000 4.816881 12.023715 2.029454 3.225954 7.997416 4.014961 3.995940 4.776159 3.172757 1.091575 4.130557 2.182859 4.243229 2.166823 4.896157 5.092716 6.105908 6.273365 6.702501 4.496414 4.442369 8.704023 9.963857 8.418029 10.867601 9.463572 10.630139 0.000000 2.738815 11.651604 2.662481 3.356990 6.364715 2.062332 2.548807 4.227672 2.173209 4.016572 1.087047 4.195667 2.807600 4.996095 3.025144 3.983053 4.276139 5.008243 5.121596 3.338742 3.789069 7.487779 8.412039 7.957541 9.638946 9.239525 9.997372 4.503832 0.000000 4.017134 10.950907 3.335065 2.687086 6.178366 2.077638 3.267778 3.976999 2.151897 4.341277 1.091024 3.912257 2.694556 5.284857 3.489172 3.303235 4.548139 4.405101 4.927458 2.746793 4.132585 7.104906 7.881426 7.596280 9.006422 8.751515 9.386277 5.047914 1.778082 0.000000 5.755451 11.983149 2.784052 2.079028 8.275807 3.006493 3.525035 3.193827 2.898093 2.184723 3.500051 1.094118 4.254382 3.471580 5.392363 4.740230 6.621658 6.100842 6.918682 2.785977 3.560567 8.879580 9.958763 8.714979 10.805888 9.663531 10.659159 2.382130 4.345054 4.080143 0.000000 6.014554 10.550368 3.232980 2.056255 7.507059 4.349296 5.078598 4.872131 3.180651 2.206484 4.322143 1.091158 4.013620 2.687620 5.233761 4.073484 6.221259 5.278256 6.235873 4.219892 5.303887 7.876345 8.974512 7.499825 9.662451 8.302050 9.345837 2.821414 5.188715 4.717015 1.789097 0.000000 5.603615 10.255979 3.391396 3.802598 7.216629 5.839868 6.201196 6.763492 4.073369 2.161463 5.515532 2.908048 4.426870 1.093952 5.092004 4.734029 5.885338 5.585599 6.100688 6.209149 6.712249 7.582391 8.885315 6.943871 9.553415 7.773251 9.045425 2.488088 5.985867 6.171284 3.711656 2.680332 0.000000 4.443957 8.969625 2.768441 2.927998 5.503400 5.234157 5.857450 6.610959 2.975583 2.170107 4.518350 2.764967 2.850263 1.092324 3.542122 3.037980 4.230100 3.825453 4.346842 5.759392 6.605738 5.930589 7.218184 5.449020 7.978974 6.415576 7.617023 3.076062 4.965551 5.002625 3.822156 2.742101 1.775850 0.000000 4.123838 10.209607 2.682150 3.981337 6.355124 5.539990 5.761333 6.898559 3.601794 2.156846 4.970811 3.493555 3.711467 1.091610 3.925493 4.393693 4.719176 5.130234 5.261305 6.275412 6.562201 6.965249 8.323692 6.507437 9.168236 7.551923 8.816912 2.520034 5.133495 5.732591 4.307554 3.752694 1.775028 1.771850 0.000000 4.903268 8.079431 3.822641 2.282102 4.572368 4.614739 5.796368 6.103324 2.689890 3.987143 3.636539 3.424730 2.132070 4.016425 3.365504 1.081532 3.848549 2.140314 3.377670 4.872357 6.517221 4.945747 5.839714 4.995559 6.654811 5.919502 6.677036 5.060290 4.365754 3.353424 4.270178 3.475351 4.663247 3.158237 4.718126 0.000000 2.798190 8.322827 5.071799 5.824963 2.545764 6.650232 7.204162 8.811363 4.741547 5.991159 5.260088 6.683095 3.419305 5.615645 2.155001 3.848484 1.081481 3.390930 2.142168 7.736909 8.460647 3.863602 4.880673 4.494508 6.173809 5.871723 6.578806 6.778869 4.843005 5.358276 7.511980 7.179711 6.604332 5.046210 5.256916 4.930010 0.000000 5.622542 5.829740 5.679522 4.685577 2.714495 6.769900 7.898524 8.465126 4.686616 5.949817 5.537771 5.733553 3.420219 5.489215 3.864702 2.151601 3.398308 1.081919 2.155431 7.193135 8.780178 2.649748 3.411008 2.882196 4.186879 3.760658 4.319945 7.036006 5.949229 5.129577 6.671299 5.673677 6.120453 4.432721 5.897692 2.471174 4.286925 0.000000 6.232109 12.356801 4.223830 2.837003 8.397582 2.136945 3.238812 2.149063 3.430282 4.539290 2.847850 3.422426 4.604690 5.791216 5.757824 4.916945 6.905340 6.213244 7.097457 1.078422 3.154065 9.086890 9.870597 9.317818 10.801329 10.290692 10.983094 4.970274 3.819297 2.713793 2.955079 4.038275 6.314254 5.741038 6.545802 4.373916 7.816316 6.692147 0.000000 6.701889 15.528908 4.898752 5.420555 10.777999 3.131156 2.099912 2.154674 5.236973 5.327011 4.473013 5.165320 6.691594 6.833178 7.296043 7.688961 8.672447 9.009658 9.441452 3.136760 1.079232 11.755007 12.753067 11.949637 13.856450 13.114016 14.011247 4.920501 4.639411 5.166277 4.314415 6.089452 7.311919 7.385203 7.146484 7.545469 9.262332 9.802973 4.166756 0.000000 7.351986 4.888085 8.716433 8.211716 2.577845 9.684803 10.699565 11.618980 7.801135 9.303622 8.286463 9.350295 6.322077 8.757183 5.960899 5.520825 4.757675 4.189218 3.694308 10.322830 11.762674 2.138988 1.082771 3.393886 2.160745 3.875575 3.393653 10.336336 8.303483 7.773164 10.260160 9.431682 9.487102 7.763365 8.825211 6.144763 4.863498 3.842828 9.901429 12.755973 0.000000 6.057323 4.881097 6.532052 6.351143 2.666494 8.553771 9.411054 10.345894 6.119349 6.587766 7.301983 6.942954 4.780948 5.513061 4.626911 4.069585 3.763857 3.059510 2.849454 9.196332 10.403051 2.149002 3.397941 1.082960 3.877627 2.153829 3.391407 7.532406 7.480014 7.263599 8.021360 6.790170 5.980173 4.553345 5.510114 4.654929 4.164687 2.988637 8.912684 11.306589 4.279739 0.000000 9.510053 2.863236 10.480052 9.717022 4.526305 11.587358 12.682557 13.369849 9.578542 10.805047 10.252734 10.735985 8.144123 10.062297 7.993500 7.097670 6.834834 5.752049 5.595590 12.065439 13.655946 3.392451 2.154875 3.876944 1.082241 3.401879 2.148918 11.860562 10.426180 9.721814 11.698802 10.582504 10.590687 9.003027 10.220018 7.485655 7.023468 5.033986 11.513472 14.677544 2.501262 4.959843 0.000000 8.535852 2.861191 8.730860 8.187845 4.570161 10.644420 11.600324 12.263147 8.250303 8.560258 9.459806 8.701575 7.000028 7.394512 7.041427 6.022557 6.172943 4.975830 5.066281 11.100822 12.487575 3.393012 3.875266 2.153004 3.401271 1.082324 2.149899 9.498645 9.768929 9.305257 9.776358 8.296040 7.591313 6.424495 7.527146 6.303891 6.549644 4.403118 10.659158 13.420600 4.957874 2.490658 4.290107 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042144 0.0629982 0.0603936 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= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.37D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94087879546 -2044.94087880 1 2.038242426557e+03 -1.017948607580e+04 3.410390380555e+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= 730000000 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 70.98% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 3.52D+02 8.72D+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= 8.51D+01 1.17D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.18D-01 5.44D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 3.34D-03 3.81D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.03D-05 2.14D-04. 126 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.88D-08 8.77D-06. 58 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.70D-11 3.35D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.86D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.626 17.590 242.403 17.653 0.738 207.629 490.802 31.984 411.818 42.788 14.076 337.613 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79832.100S Mon Jul 5 21:36:13 2021 -1.27032584e+00 -6.11177217e-01 2.81876136e-01 3.90625947e+02 1.75895181e+01 2.42402735e+02 1.76526072e+01 7.38478279e-01 2.07629343e+02 -3.2602 -1.8923 -0.0010 -0.0008 0.0011 0.8350 8.0796 20.3175 23.4016 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=checkguess=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/CONF98/ #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 CONF98 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 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7.644035 8.926994 8.320104 8.993020 6.157044 8.239929 5.880714 5.259986 4.686902 3.875211 3.490197 10.306482 11.759760 1.390531 0.000000 6.655935 4.021475 7.290692 6.923362 2.423050 9.073669 10.009393 10.885619 6.717040 7.430416 7.775634 7.656503 5.307652 6.454163 5.151011 4.443862 4.138389 3.216943 3.002663 9.679529 11.006134 1.393888 2.420629 0.000000 8.628827 2.727572 9.535014 8.851858 3.653422 10.799965 11.864868 12.601308 8.696832 9.823105 9.462142 9.816834 7.251810 9.030938 7.097654 6.225117 5.947712 4.865559 4.692460 11.312025 12.849042 2.407548 1.393033 2.794741 0.000000 8.031466 2.727372 8.478971 7.927031 3.683509 10.234198 11.219212 11.945385 7.887624 8.478932 8.980781 8.601044 6.539768 7.430670 6.501377 5.545354 5.522523 4.352690 4.337887 10.736387 12.156208 2.407429 2.792996 1.391235 2.424040 0.000000 8.909795 1.758396 9.517872 8.825603 4.147347 11.030669 12.079890 12.751863 8.791937 9.610778 9.746260 9.627758 7.404124 8.661678 7.350175 6.334281 6.282941 5.049362 5.019728 11.497518 13.019490 2.765123 2.403519 2.404493 1.391342 1.393042 0.000000 4.816881 12.023715 2.029454 3.225954 7.997416 4.014961 3.995940 4.776159 3.172757 1.091575 4.130557 2.182859 4.243229 2.166823 4.896157 5.092716 6.105908 6.273365 6.702501 4.496414 4.442369 8.704023 9.963857 8.418029 10.867601 9.463572 10.630139 0.000000 2.738815 11.651604 2.662481 3.356990 6.364715 2.062332 2.548807 4.227672 2.173209 4.016572 1.087047 4.195667 2.807600 4.996095 3.025144 3.983053 4.276139 5.008243 5.121596 3.338742 3.789069 7.487779 8.412039 7.957541 9.638946 9.239525 9.997372 4.503832 0.000000 4.017134 10.950907 3.335065 2.687086 6.178366 2.077638 3.267778 3.976999 2.151897 4.341277 1.091024 3.912257 2.694556 5.284857 3.489172 3.303235 4.548139 4.405101 4.927458 2.746793 4.132585 7.104906 7.881426 7.596280 9.006422 8.751515 9.386277 5.047914 1.778082 0.000000 5.755451 11.983149 2.784052 2.079028 8.275807 3.006493 3.525035 3.193827 2.898093 2.184723 3.500051 1.094118 4.254382 3.471580 5.392363 4.740230 6.621658 6.100842 6.918682 2.785977 3.560567 8.879580 9.958763 8.714979 10.805888 9.663531 10.659159 2.382130 4.345054 4.080143 0.000000 6.014554 10.550368 3.232980 2.056255 7.507059 4.349296 5.078598 4.872131 3.180651 2.206484 4.322143 1.091158 4.013620 2.687620 5.233761 4.073484 6.221259 5.278256 6.235873 4.219892 5.303887 7.876345 8.974512 7.499825 9.662451 8.302050 9.345837 2.821414 5.188715 4.717015 1.789097 0.000000 5.603615 10.255979 3.391396 3.802598 7.216629 5.839868 6.201196 6.763492 4.073369 2.161463 5.515532 2.908048 4.426870 1.093952 5.092004 4.734029 5.885338 5.585599 6.100688 6.209149 6.712249 7.582391 8.885315 6.943871 9.553415 7.773251 9.045425 2.488088 5.985867 6.171284 3.711656 2.680332 0.000000 4.443957 8.969625 2.768441 2.927998 5.503400 5.234157 5.857450 6.610959 2.975583 2.170107 4.518350 2.764967 2.850263 1.092324 3.542122 3.037980 4.230100 3.825453 4.346842 5.759392 6.605738 5.930589 7.218184 5.449020 7.978974 6.415576 7.617023 3.076062 4.965551 5.002625 3.822156 2.742101 1.775850 0.000000 4.123838 10.209607 2.682150 3.981337 6.355124 5.539990 5.761333 6.898559 3.601794 2.156846 4.970811 3.493555 3.711467 1.091610 3.925493 4.393693 4.719176 5.130234 5.261305 6.275412 6.562201 6.965249 8.323692 6.507437 9.168236 7.551923 8.816912 2.520034 5.133495 5.732591 4.307554 3.752694 1.775028 1.771850 0.000000 4.903268 8.079431 3.822641 2.282102 4.572368 4.614739 5.796368 6.103324 2.689890 3.987143 3.636539 3.424730 2.132070 4.016425 3.365504 1.081532 3.848549 2.140314 3.377670 4.872357 6.517221 4.945747 5.839714 4.995559 6.654811 5.919502 6.677036 5.060290 4.365754 3.353424 4.270178 3.475351 4.663247 3.158237 4.718126 0.000000 2.798190 8.322827 5.071799 5.824963 2.545764 6.650232 7.204162 8.811363 4.741547 5.991159 5.260088 6.683095 3.419305 5.615645 2.155001 3.848484 1.081481 3.390930 2.142168 7.736909 8.460647 3.863602 4.880673 4.494508 6.173809 5.871723 6.578806 6.778869 4.843005 5.358276 7.511980 7.179711 6.604332 5.046210 5.256916 4.930010 0.000000 5.622542 5.829740 5.679522 4.685577 2.714495 6.769900 7.898524 8.465126 4.686616 5.949817 5.537771 5.733553 3.420219 5.489215 3.864702 2.151601 3.398308 1.081919 2.155431 7.193135 8.780178 2.649748 3.411008 2.882196 4.186879 3.760658 4.319945 7.036006 5.949229 5.129577 6.671299 5.673677 6.120453 4.432721 5.897692 2.471174 4.286925 0.000000 6.232109 12.356801 4.223830 2.837003 8.397582 2.136945 3.238812 2.149063 3.430282 4.539290 2.847850 3.422426 4.604690 5.791216 5.757824 4.916945 6.905340 6.213244 7.097457 1.078422 3.154065 9.086890 9.870597 9.317818 10.801329 10.290692 10.983094 4.970274 3.819297 2.713793 2.955079 4.038275 6.314254 5.741038 6.545802 4.373916 7.816316 6.692147 0.000000 6.701889 15.528908 4.898752 5.420555 10.777999 3.131156 2.099912 2.154674 5.236973 5.327011 4.473013 5.165320 6.691594 6.833178 7.296043 7.688961 8.672447 9.009658 9.441452 3.136760 1.079232 11.755007 12.753067 11.949637 13.856450 13.114016 14.011247 4.920501 4.639411 5.166277 4.314415 6.089452 7.311919 7.385203 7.146484 7.545469 9.262332 9.802973 4.166756 0.000000 7.351986 4.888085 8.716433 8.211716 2.577845 9.684803 10.699565 11.618980 7.801135 9.303622 8.286463 9.350295 6.322077 8.757183 5.960899 5.520825 4.757675 4.189218 3.694308 10.322830 11.762674 2.138988 1.082771 3.393886 2.160745 3.875575 3.393653 10.336336 8.303483 7.773164 10.260160 9.431682 9.487102 7.763365 8.825211 6.144763 4.863498 3.842828 9.901429 12.755973 0.000000 6.057323 4.881097 6.532052 6.351143 2.666494 8.553771 9.411054 10.345894 6.119349 6.587766 7.301983 6.942954 4.780948 5.513061 4.626911 4.069585 3.763857 3.059510 2.849454 9.196332 10.403051 2.149002 3.397941 1.082960 3.877627 2.153829 3.391407 7.532406 7.480014 7.263599 8.021360 6.790170 5.980173 4.553345 5.510114 4.654929 4.164687 2.988637 8.912684 11.306589 4.279739 0.000000 9.510053 2.863236 10.480052 9.717022 4.526305 11.587358 12.682557 13.369849 9.578542 10.805047 10.252734 10.735985 8.144123 10.062297 7.993500 7.097670 6.834834 5.752049 5.595590 12.065439 13.655946 3.392451 2.154875 3.876944 1.082241 3.401879 2.148918 11.860562 10.426180 9.721814 11.698802 10.582504 10.590687 9.003027 10.220018 7.485655 7.023468 5.033986 11.513472 14.677544 2.501262 4.959843 0.000000 8.535852 2.861191 8.730860 8.187845 4.570161 10.644420 11.600324 12.263147 8.250303 8.560258 9.459806 8.701575 7.000028 7.394512 7.041427 6.022557 6.172943 4.975830 5.066281 11.100822 12.487575 3.393012 3.875266 2.153004 3.401271 1.082324 2.149899 9.498645 9.768929 9.305257 9.776358 8.296040 7.591313 6.424495 7.527146 6.303891 6.549644 4.403118 10.659158 13.420600 4.957874 2.490658 4.290107 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042144 0.0629982 0.0603936 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= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.37D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94087879529 -2044.94087879539 -0.000000000100 -2044.94087880 2 2.038242428145e+03 -1.017948607631e+04 3.410390379473e+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. PT863.300S Mon Jul 5 21:37:08 2021 GINC-CIBELES2-178 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9408788 RMSD=8.273e-09 Dipole=-1.0312341,-0.5991644,-0.8026686 Quadrupole=-9.8156237,5.4246034,4.3910203,-15.9084645,-8.4092514,3.5623859 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6399593703 -0.5784255991 3.0037142308 0 -7.1353452699 -1.9452976285 -2.8262493172 0 3.2954466392 -0.3145702011 0.4534243182 0 2.514268767 1.0415270098 -1.2014540474 0 -3.0625540914 -0.6659117477 1.2543267987 0 4.1077265455 2.4489506483 0.6707289188 0 5.2044205345 2.0914019761 1.3887895476 0 5.8004919493 3.3406115292 -0.404800331 0 2.3844363059 0.7288987527 0.1860991652 0 3.6460844395 -0.9491866613 -0.7865363606 0 2.7835575221 1.9715531256 1.0123505347 0 3.5517175416 0.2235270815 -1.7637014252 0 0.9304543738 0.3370794393 0.4829055122 0 2.7200376965 -2.1162650444 -1.1106874331 0 0.5159326116 -0.2414554162 1.6917861352 0 -0.0576769294 0.5773737824 -0.4767954867 0 -0.8118851546 -0.5885085466 1.9165973978 0 -1.3928949207 0.2488824908 -0.2729320876 0 -1.7642930139 -0.3446718285 0.931655606 0 4.4888644013 3.1906333899 -0.3944479242 0 6.1883809787 2.6505637587 0.7063735205 0 -3.9734522834 -0.9502577436 0.2518167261 0 -5.1920460395 -0.2809699879 0.2774945591 0 -3.7187156201 -1.931116524 -0.7052348134 0 -6.169665553 -0.5887773705 -0.6659333041 0 -4.6897878074 -2.2348311058 -1.6540818559 0 -5.908349074 -1.5603394608 -1.6269811919 0 4.6750548374 -1.2936078928 -0.6676686701 0 2.7753731223 1.7336611773 2.0730165736 0 2.058641133 2.7618777558 0.8118095198 0 4.4869734419 0.7896264295 -1.807539596 0 3.2465960571 -0.0684961098 -2.7698070845 0 3.065051416 -2.632808972 -2.0111753279 0 1.6977740465 -1.7693009962 -1.2773164023 0 2.7128448905 -2.8271716951 -0.2823320001 0 0.2419450956 1.0301341656 -1.4121806902 0 -1.1147980324 -1.0446003618 2.8492421681 0 -2.1310990252 0.4513416776 -1.0375321739 0 3.786290046 3.5759455471 -1.1161938466 0 7.2169111028 2.5657944761 1.0220964553 0 -5.3658814724 0.4710485191 1.0368644819 0 -2.768002842 -2.4497184881 -0.7056381781 0 -7.1228750135 -0.0763705584 -0.6571303469 0 -4.5075034633 -2.9948449012 -2.4027985349 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/CONF98/ #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 CONF98 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 2685.9650200306 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 -0.0526301377 0.000000 10.623690 0.000000 3.051923 11.055178 0.000000 4.590436 10.231135 2.277688 0.000000 5.018131 5.905553 6.417870 6.328283 0.000000 4.549473 12.567615 2.888610 2.832846 7.839380 0.000000 4.737230 13.650323 3.210575 3.879242 8.715717 1.358746 0.000000 6.654837 14.182388 4.513552 4.088974 9.867042 2.194830 2.265566 0.000000 3.194104 10.336915 1.410755 1.428250 5.723313 2.482574 3.354876 4.340466 0.000000 4.304416 11.017799 1.436380 2.327253 7.017920 3.726134 4.050387 4.815554 2.313816 0.000000 3.431579 11.334073 2.408483 2.416277 6.418083 1.448460 2.452886 3.603405 1.544726 3.537042 0.000000 5.198673 10.956556 2.295838 1.435808 7.324492 3.344863 4.019774 4.076741 2.328018 1.529384 3.369292 0.000000 2.774171 9.012041 2.453305 2.416978 4.188699 3.819730 4.707978 5.790207 1.534822 3.261995 2.527016 3.454151 0.000000 4.523253 10.005047 2.454312 3.165791 6.413672 5.093164 5.488534 6.305948 3.144716 1.524699 4.606689 2.567634 3.429438 0.000000 1.760154 9.047529 3.043778 3.743024 3.630028 4.602372 5.245565 6.719631 2.588433 4.054728 3.240550 4.623050 1.402827 4.028256 0.000000 4.041261 7.872560 3.592257 2.712098 3.683996 4.708524 5.784666 6.477562 2.535016 4.017981 3.497700 3.848255 1.398274 3.920868 2.387940 0.000000 2.682064 8.020076 4.368763 4.841752 2.347361 5.914468 6.607302 8.034327 3.866091 5.225946 4.505417 5.765850 2.438838 4.896220 1.390714 2.767027 0.000000 4.540821 6.656545 4.777616 4.093454 2.440723 5.998969 7.048459 7.830772 3.835278 5.204851 4.697052 5.164516 2.444795 4.817880 2.782835 1.390063 2.415126 0.000000 3.992117 6.747744 5.082379 4.977730 1.375788 6.507920 7.396377 8.520176 4.349754 5.708748 5.104347 5.987301 2.815639 5.236309 2.405802 2.397174 1.391635 1.393296 0.000000 5.819757 12.938844 3.798629 3.028027 8.638016 1.352761 2.213654 1.320215 3.290257 4.242891 2.524542 3.399532 4.644868 5.639585 5.649406 5.244706 6.908024 6.577519 7.304718 0.000000 6.032602 14.530074 4.150310 4.441611 9.842716 2.090704 1.321564 1.364306 4.293423 4.652983 3.485326 4.352444 5.748734 6.168774 6.442941 6.686647 7.807686 8.012669 8.501012 2.095672 0.000000 6.262714 4.523512 7.299427 6.940441 1.384057 8.776990 9.735387 10.694517 6.576217 7.689962 7.400849 7.878342 5.075327 6.929560 4.767650 4.265892 3.591360 2.893540 2.389414 9.443275 10.790523 0.000000 7.361865 4.022390 8.489382 7.957611 2.374261 9.700148 10.721457 11.593846 7.644035 8.926994 8.320104 8.993020 6.157044 8.239929 5.880714 5.259986 4.686902 3.875211 3.490197 10.306482 11.759760 1.390531 0.000000 6.655935 4.021475 7.290692 6.923362 2.423050 9.073669 10.009393 10.885619 6.717040 7.430416 7.775634 7.656503 5.307652 6.454163 5.151011 4.443862 4.138389 3.216943 3.002663 9.679529 11.006134 1.393888 2.420629 0.000000 8.628827 2.727572 9.535014 8.851858 3.653422 10.799965 11.864868 12.601308 8.696832 9.823105 9.462142 9.816834 7.251810 9.030938 7.097654 6.225117 5.947712 4.865559 4.692460 11.312025 12.849042 2.407548 1.393033 2.794741 0.000000 8.031466 2.727372 8.478971 7.927031 3.683509 10.234198 11.219212 11.945385 7.887624 8.478932 8.980781 8.601044 6.539768 7.430670 6.501377 5.545354 5.522523 4.352690 4.337887 10.736387 12.156208 2.407429 2.792996 1.391235 2.424040 0.000000 8.909795 1.758396 9.517872 8.825603 4.147347 11.030669 12.079890 12.751863 8.791937 9.610778 9.746260 9.627758 7.404124 8.661678 7.350175 6.334281 6.282941 5.049362 5.019728 11.497518 13.019490 2.765123 2.403519 2.404493 1.391342 1.393042 0.000000 4.816881 12.023715 2.029454 3.225954 7.997416 4.014961 3.995940 4.776159 3.172757 1.091575 4.130557 2.182859 4.243229 2.166823 4.896157 5.092716 6.105908 6.273365 6.702501 4.496414 4.442369 8.704023 9.963857 8.418029 10.867601 9.463572 10.630139 0.000000 2.738815 11.651604 2.662481 3.356990 6.364715 2.062332 2.548807 4.227672 2.173209 4.016572 1.087047 4.195667 2.807600 4.996095 3.025144 3.983053 4.276139 5.008243 5.121596 3.338742 3.789069 7.487779 8.412039 7.957541 9.638946 9.239525 9.997372 4.503832 0.000000 4.017134 10.950907 3.335065 2.687086 6.178366 2.077638 3.267778 3.976999 2.151897 4.341277 1.091024 3.912257 2.694556 5.284857 3.489172 3.303235 4.548139 4.405101 4.927458 2.746793 4.132585 7.104906 7.881426 7.596280 9.006422 8.751515 9.386277 5.047914 1.778082 0.000000 5.755451 11.983149 2.784052 2.079028 8.275807 3.006493 3.525035 3.193827 2.898093 2.184723 3.500051 1.094118 4.254382 3.471580 5.392363 4.740230 6.621658 6.100842 6.918682 2.785977 3.560567 8.879580 9.958763 8.714979 10.805888 9.663531 10.659159 2.382130 4.345054 4.080143 0.000000 6.014554 10.550368 3.232980 2.056255 7.507059 4.349296 5.078598 4.872131 3.180651 2.206484 4.322143 1.091158 4.013620 2.687620 5.233761 4.073484 6.221259 5.278256 6.235873 4.219892 5.303887 7.876345 8.974512 7.499825 9.662451 8.302050 9.345837 2.821414 5.188715 4.717015 1.789097 0.000000 5.603615 10.255979 3.391396 3.802598 7.216629 5.839868 6.201196 6.763492 4.073369 2.161463 5.515532 2.908048 4.426870 1.093952 5.092004 4.734029 5.885338 5.585599 6.100688 6.209149 6.712249 7.582391 8.885315 6.943871 9.553415 7.773251 9.045425 2.488088 5.985867 6.171284 3.711656 2.680332 0.000000 4.443957 8.969625 2.768441 2.927998 5.503400 5.234157 5.857450 6.610959 2.975583 2.170107 4.518350 2.764967 2.850263 1.092324 3.542122 3.037980 4.230100 3.825453 4.346842 5.759392 6.605738 5.930589 7.218184 5.449020 7.978974 6.415576 7.617023 3.076062 4.965551 5.002625 3.822156 2.742101 1.775850 0.000000 4.123838 10.209607 2.682150 3.981337 6.355124 5.539990 5.761333 6.898559 3.601794 2.156846 4.970811 3.493555 3.711467 1.091610 3.925493 4.393693 4.719176 5.130234 5.261305 6.275412 6.562201 6.965249 8.323692 6.507437 9.168236 7.551923 8.816912 2.520034 5.133495 5.732591 4.307554 3.752694 1.775028 1.771850 0.000000 4.903268 8.079431 3.822641 2.282102 4.572368 4.614739 5.796368 6.103324 2.689890 3.987143 3.636539 3.424730 2.132070 4.016425 3.365504 1.081532 3.848549 2.140314 3.377670 4.872357 6.517221 4.945747 5.839714 4.995559 6.654811 5.919502 6.677036 5.060290 4.365754 3.353424 4.270178 3.475351 4.663247 3.158237 4.718126 0.000000 2.798190 8.322827 5.071799 5.824963 2.545764 6.650232 7.204162 8.811363 4.741547 5.991159 5.260088 6.683095 3.419305 5.615645 2.155001 3.848484 1.081481 3.390930 2.142168 7.736909 8.460647 3.863602 4.880673 4.494508 6.173809 5.871723 6.578806 6.778869 4.843005 5.358276 7.511980 7.179711 6.604332 5.046210 5.256916 4.930010 0.000000 5.622542 5.829740 5.679522 4.685577 2.714495 6.769900 7.898524 8.465126 4.686616 5.949817 5.537771 5.733553 3.420219 5.489215 3.864702 2.151601 3.398308 1.081919 2.155431 7.193135 8.780178 2.649748 3.411008 2.882196 4.186879 3.760658 4.319945 7.036006 5.949229 5.129577 6.671299 5.673677 6.120453 4.432721 5.897692 2.471174 4.286925 0.000000 6.232109 12.356801 4.223830 2.837003 8.397582 2.136945 3.238812 2.149063 3.430282 4.539290 2.847850 3.422426 4.604690 5.791216 5.757824 4.916945 6.905340 6.213244 7.097457 1.078422 3.154065 9.086890 9.870597 9.317818 10.801329 10.290692 10.983094 4.970274 3.819297 2.713793 2.955079 4.038275 6.314254 5.741038 6.545802 4.373916 7.816316 6.692147 0.000000 6.701889 15.528908 4.898752 5.420555 10.777999 3.131156 2.099912 2.154674 5.236973 5.327011 4.473013 5.165320 6.691594 6.833178 7.296043 7.688961 8.672447 9.009658 9.441452 3.136760 1.079232 11.755007 12.753067 11.949637 13.856450 13.114016 14.011247 4.920501 4.639411 5.166277 4.314415 6.089452 7.311919 7.385203 7.146484 7.545469 9.262332 9.802973 4.166756 0.000000 7.351986 4.888085 8.716433 8.211716 2.577845 9.684803 10.699565 11.618980 7.801135 9.303622 8.286463 9.350295 6.322077 8.757183 5.960899 5.520825 4.757675 4.189218 3.694308 10.322830 11.762674 2.138988 1.082771 3.393886 2.160745 3.875575 3.393653 10.336336 8.303483 7.773164 10.260160 9.431682 9.487102 7.763365 8.825211 6.144763 4.863498 3.842828 9.901429 12.755973 0.000000 6.057323 4.881097 6.532052 6.351143 2.666494 8.553771 9.411054 10.345894 6.119349 6.587766 7.301983 6.942954 4.780948 5.513061 4.626911 4.069585 3.763857 3.059510 2.849454 9.196332 10.403051 2.149002 3.397941 1.082960 3.877627 2.153829 3.391407 7.532406 7.480014 7.263599 8.021360 6.790170 5.980173 4.553345 5.510114 4.654929 4.164687 2.988637 8.912684 11.306589 4.279739 0.000000 9.510053 2.863236 10.480052 9.717022 4.526305 11.587358 12.682557 13.369849 9.578542 10.805047 10.252734 10.735985 8.144123 10.062297 7.993500 7.097670 6.834834 5.752049 5.595590 12.065439 13.655946 3.392451 2.154875 3.876944 1.082241 3.401879 2.148918 11.860562 10.426180 9.721814 11.698802 10.582504 10.590687 9.003027 10.220018 7.485655 7.023468 5.033986 11.513472 14.677544 2.501262 4.959843 0.000000 8.535852 2.861191 8.730860 8.187845 4.570161 10.644420 11.600324 12.263147 8.250303 8.560258 9.459806 8.701575 7.000028 7.394512 7.041427 6.022557 6.172943 4.975830 5.066281 11.100822 12.487575 3.393012 3.875266 2.153004 3.401271 1.082324 2.149899 9.498645 9.768929 9.305257 9.776358 8.296040 7.591313 6.424495 7.527146 6.303891 6.549644 4.403118 10.659158 13.420600 4.957874 2.490658 4.290107 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042144 0.0629982 0.0603936 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= 1.31D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.37D-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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94087879529 -2044.94087879531 -0.000000000017 -2044.94087880 2 2.038242428145e+03 -1.017948607631e+04 3.410390379473e+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 4.5872 270.29 0.0212 0.000 99 107 -0.10218 102 107 -0.10062 105 106 0.66846 -2044.77230398 2 Singlet-A 4.8987 253.10 0.3232 0.000 105 107 0.68209 3 Singlet-A 4.9346 251.26 0.0118 0.000 99 107 0.16472 102 106 -0.13281 102 107 -0.16327 102 109 0.11460 104 106 0.14643 104 107 -0.10782 105 108 0.57450 4 Singlet-A 5.2368 236.76 0.0364 0.000 102 106 -0.28223 103 106 -0.19306 104 106 0.48847 105 108 -0.30333 105 109 0.13027 5 Singlet-A 5.3242 232.87 0.0044 0.000 102 106 -0.10511 102 107 -0.10812 103 107 -0.13125 104 106 -0.17445 104 107 0.26328 105 109 0.57613 6 Singlet-A 5.4429 227.79 0.0401 0.000 100 106 0.12406 102 106 0.36915 103 106 0.32827 103 108 0.17355 104 106 0.36254 104 107 0.18452 7 Singlet-A 5.4682 226.74 0.0991 0.000 99 107 -0.14300 102 107 -0.23123 102 108 -0.17817 103 106 0.27301 103 107 0.11239 103 108 -0.10597 104 107 -0.24031 104 108 0.38555 105 106 -0.13868 105 108 -0.11541 105 109 0.11763 8 Singlet-A 5.5193 224.64 0.0379 0.000 102 106 -0.37019 102 107 0.22780 102 108 0.20994 103 106 0.41877 103 108 0.13690 104 107 -0.12217 104 108 -0.10621 9 Singlet-A 5.5780 222.27 0.0359 0.000 100 107 0.16099 101 107 0.10899 102 106 -0.12766 103 107 0.43291 103 109 -0.17554 104 107 0.38701 104 108 0.11645 104 109 -0.13780 10 Singlet-A 5.6368 219.96 0.0027 0.000 105 110 0.62504 105 111 -0.17163 105 112 -0.15946 PT36464.300S Mon Jul 5 22:15:09 2021 GINC-CIBELES2-178 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9408788 RMSD=8.293e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6399593703 -0.5784255991 3.0037142308 0 -7.1353452699 -1.9452976285 -2.8262493172 0 3.2954466392 -0.3145702011 0.4534243182 0 2.514268767 1.0415270098 -1.2014540474 0 -3.0625540914 -0.6659117477 1.2543267987 0 4.1077265455 2.4489506483 0.6707289188 0 5.2044205345 2.0914019761 1.3887895476 0 5.8004919493 3.3406115292 -0.404800331 0 2.3844363059 0.7288987527 0.1860991652 0 3.6460844395 -0.9491866613 -0.7865363606 0 2.7835575221 1.9715531256 1.0123505347 0 3.5517175416 0.2235270815 -1.7637014252 0 0.9304543738 0.3370794393 0.4829055122 0 2.7200376965 -2.1162650444 -1.1106874331 0 0.5159326116 -0.2414554162 1.6917861352 0 -0.0576769294 0.5773737824 -0.4767954867 0 -0.8118851546 -0.5885085466 1.9165973978 0 -1.3928949207 0.2488824908 -0.2729320876 0 -1.7642930139 -0.3446718285 0.931655606 0 4.4888644013 3.1906333899 -0.3944479242 0 6.1883809787 2.6505637587 0.7063735205 0 -3.9734522834 -0.9502577436 0.2518167261 0 -5.1920460395 -0.2809699879 0.2774945591 0 -3.7187156201 -1.931116524 -0.7052348134 0 -6.169665553 -0.5887773705 -0.6659333041 0 -4.6897878074 -2.2348311058 -1.6540818559 0 -5.908349074 -1.5603394608 -1.6269811919 0 4.6750548374 -1.2936078928 -0.6676686701 0 2.7753731223 1.7336611773 2.0730165736 0 2.058641133 2.7618777558 0.8118095198 0 4.4869734419 0.7896264295 -1.807539596 0 3.2465960571 -0.0684961098 -2.7698070845 0 3.065051416 -2.632808972 -2.0111753279 0 1.6977740465 -1.7693009962 -1.2773164023 0 2.7128448905 -2.8271716951 -0.2823320001 0 0.2419450956 1.0301341656 -1.4121806902 0 -1.1147980324 -1.0446003618 2.8492421681 0 -2.1310990252 0.4513416776 -1.0375321739 0 3.786290046 3.5759455471 -1.1161938466 0 7.2169111028 2.5657944761 1.0220964553 0 -5.3658814724 0.4710485191 1.0368644819 0 -2.768002842 -2.4497184881 -0.7056381781 0 -7.1228750135 -0.0763705584 -0.6571303469 0 -4.5075034633 -2.9948449012 -2.4027985349 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/CONF98/ #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 CONF98 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 2685.9650200306 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 -0.0526301377 0.000000 10.623690 0.000000 3.051923 11.055178 0.000000 4.590436 10.231135 2.277688 0.000000 5.018131 5.905553 6.417870 6.328283 0.000000 4.549473 12.567615 2.888610 2.832846 7.839380 0.000000 4.737230 13.650323 3.210575 3.879242 8.715717 1.358746 0.000000 6.654837 14.182388 4.513552 4.088974 9.867042 2.194830 2.265566 0.000000 3.194104 10.336915 1.410755 1.428250 5.723313 2.482574 3.354876 4.340466 0.000000 4.304416 11.017799 1.436380 2.327253 7.017920 3.726134 4.050387 4.815554 2.313816 0.000000 3.431579 11.334073 2.408483 2.416277 6.418083 1.448460 2.452886 3.603405 1.544726 3.537042 0.000000 5.198673 10.956556 2.295838 1.435808 7.324492 3.344863 4.019774 4.076741 2.328018 1.529384 3.369292 0.000000 2.774171 9.012041 2.453305 2.416978 4.188699 3.819730 4.707978 5.790207 1.534822 3.261995 2.527016 3.454151 0.000000 4.523253 10.005047 2.454312 3.165791 6.413672 5.093164 5.488534 6.305948 3.144716 1.524699 4.606689 2.567634 3.429438 0.000000 1.760154 9.047529 3.043778 3.743024 3.630028 4.602372 5.245565 6.719631 2.588433 4.054728 3.240550 4.623050 1.402827 4.028256 0.000000 4.041261 7.872560 3.592257 2.712098 3.683996 4.708524 5.784666 6.477562 2.535016 4.017981 3.497700 3.848255 1.398274 3.920868 2.387940 0.000000 2.682064 8.020076 4.368763 4.841752 2.347361 5.914468 6.607302 8.034327 3.866091 5.225946 4.505417 5.765850 2.438838 4.896220 1.390714 2.767027 0.000000 4.540821 6.656545 4.777616 4.093454 2.440723 5.998969 7.048459 7.830772 3.835278 5.204851 4.697052 5.164516 2.444795 4.817880 2.782835 1.390063 2.415126 0.000000 3.992117 6.747744 5.082379 4.977730 1.375788 6.507920 7.396377 8.520176 4.349754 5.708748 5.104347 5.987301 2.815639 5.236309 2.405802 2.397174 1.391635 1.393296 0.000000 5.819757 12.938844 3.798629 3.028027 8.638016 1.352761 2.213654 1.320215 3.290257 4.242891 2.524542 3.399532 4.644868 5.639585 5.649406 5.244706 6.908024 6.577519 7.304718 0.000000 6.032602 14.530074 4.150310 4.441611 9.842716 2.090704 1.321564 1.364306 4.293423 4.652983 3.485326 4.352444 5.748734 6.168774 6.442941 6.686647 7.807686 8.012669 8.501012 2.095672 0.000000 6.262714 4.523512 7.299427 6.940441 1.384057 8.776990 9.735387 10.694517 6.576217 7.689962 7.400849 7.878342 5.075327 6.929560 4.767650 4.265892 3.591360 2.893540 2.389414 9.443275 10.790523 0.000000 7.361865 4.022390 8.489382 7.957611 2.374261 9.700148 10.721457 11.593846 7.644035 8.926994 8.320104 8.993020 6.157044 8.239929 5.880714 5.259986 4.686902 3.875211 3.490197 10.306482 11.759760 1.390531 0.000000 6.655935 4.021475 7.290692 6.923362 2.423050 9.073669 10.009393 10.885619 6.717040 7.430416 7.775634 7.656503 5.307652 6.454163 5.151011 4.443862 4.138389 3.216943 3.002663 9.679529 11.006134 1.393888 2.420629 0.000000 8.628827 2.727572 9.535014 8.851858 3.653422 10.799965 11.864868 12.601308 8.696832 9.823105 9.462142 9.816834 7.251810 9.030938 7.097654 6.225117 5.947712 4.865559 4.692460 11.312025 12.849042 2.407548 1.393033 2.794741 0.000000 8.031466 2.727372 8.478971 7.927031 3.683509 10.234198 11.219212 11.945385 7.887624 8.478932 8.980781 8.601044 6.539768 7.430670 6.501377 5.545354 5.522523 4.352690 4.337887 10.736387 12.156208 2.407429 2.792996 1.391235 2.424040 0.000000 8.909795 1.758396 9.517872 8.825603 4.147347 11.030669 12.079890 12.751863 8.791937 9.610778 9.746260 9.627758 7.404124 8.661678 7.350175 6.334281 6.282941 5.049362 5.019728 11.497518 13.019490 2.765123 2.403519 2.404493 1.391342 1.393042 0.000000 4.816881 12.023715 2.029454 3.225954 7.997416 4.014961 3.995940 4.776159 3.172757 1.091575 4.130557 2.182859 4.243229 2.166823 4.896157 5.092716 6.105908 6.273365 6.702501 4.496414 4.442369 8.704023 9.963857 8.418029 10.867601 9.463572 10.630139 0.000000 2.738815 11.651604 2.662481 3.356990 6.364715 2.062332 2.548807 4.227672 2.173209 4.016572 1.087047 4.195667 2.807600 4.996095 3.025144 3.983053 4.276139 5.008243 5.121596 3.338742 3.789069 7.487779 8.412039 7.957541 9.638946 9.239525 9.997372 4.503832 0.000000 4.017134 10.950907 3.335065 2.687086 6.178366 2.077638 3.267778 3.976999 2.151897 4.341277 1.091024 3.912257 2.694556 5.284857 3.489172 3.303235 4.548139 4.405101 4.927458 2.746793 4.132585 7.104906 7.881426 7.596280 9.006422 8.751515 9.386277 5.047914 1.778082 0.000000 5.755451 11.983149 2.784052 2.079028 8.275807 3.006493 3.525035 3.193827 2.898093 2.184723 3.500051 1.094118 4.254382 3.471580 5.392363 4.740230 6.621658 6.100842 6.918682 2.785977 3.560567 8.879580 9.958763 8.714979 10.805888 9.663531 10.659159 2.382130 4.345054 4.080143 0.000000 6.014554 10.550368 3.232980 2.056255 7.507059 4.349296 5.078598 4.872131 3.180651 2.206484 4.322143 1.091158 4.013620 2.687620 5.233761 4.073484 6.221259 5.278256 6.235873 4.219892 5.303887 7.876345 8.974512 7.499825 9.662451 8.302050 9.345837 2.821414 5.188715 4.717015 1.789097 0.000000 5.603615 10.255979 3.391396 3.802598 7.216629 5.839868 6.201196 6.763492 4.073369 2.161463 5.515532 2.908048 4.426870 1.093952 5.092004 4.734029 5.885338 5.585599 6.100688 6.209149 6.712249 7.582391 8.885315 6.943871 9.553415 7.773251 9.045425 2.488088 5.985867 6.171284 3.711656 2.680332 0.000000 4.443957 8.969625 2.768441 2.927998 5.503400 5.234157 5.857450 6.610959 2.975583 2.170107 4.518350 2.764967 2.850263 1.092324 3.542122 3.037980 4.230100 3.825453 4.346842 5.759392 6.605738 5.930589 7.218184 5.449020 7.978974 6.415576 7.617023 3.076062 4.965551 5.002625 3.822156 2.742101 1.775850 0.000000 4.123838 10.209607 2.682150 3.981337 6.355124 5.539990 5.761333 6.898559 3.601794 2.156846 4.970811 3.493555 3.711467 1.091610 3.925493 4.393693 4.719176 5.130234 5.261305 6.275412 6.562201 6.965249 8.323692 6.507437 9.168236 7.551923 8.816912 2.520034 5.133495 5.732591 4.307554 3.752694 1.775028 1.771850 0.000000 4.903268 8.079431 3.822641 2.282102 4.572368 4.614739 5.796368 6.103324 2.689890 3.987143 3.636539 3.424730 2.132070 4.016425 3.365504 1.081532 3.848549 2.140314 3.377670 4.872357 6.517221 4.945747 5.839714 4.995559 6.654811 5.919502 6.677036 5.060290 4.365754 3.353424 4.270178 3.475351 4.663247 3.158237 4.718126 0.000000 2.798190 8.322827 5.071799 5.824963 2.545764 6.650232 7.204162 8.811363 4.741547 5.991159 5.260088 6.683095 3.419305 5.615645 2.155001 3.848484 1.081481 3.390930 2.142168 7.736909 8.460647 3.863602 4.880673 4.494508 6.173809 5.871723 6.578806 6.778869 4.843005 5.358276 7.511980 7.179711 6.604332 5.046210 5.256916 4.930010 0.000000 5.622542 5.829740 5.679522 4.685577 2.714495 6.769900 7.898524 8.465126 4.686616 5.949817 5.537771 5.733553 3.420219 5.489215 3.864702 2.151601 3.398308 1.081919 2.155431 7.193135 8.780178 2.649748 3.411008 2.882196 4.186879 3.760658 4.319945 7.036006 5.949229 5.129577 6.671299 5.673677 6.120453 4.432721 5.897692 2.471174 4.286925 0.000000 6.232109 12.356801 4.223830 2.837003 8.397582 2.136945 3.238812 2.149063 3.430282 4.539290 2.847850 3.422426 4.604690 5.791216 5.757824 4.916945 6.905340 6.213244 7.097457 1.078422 3.154065 9.086890 9.870597 9.317818 10.801329 10.290692 10.983094 4.970274 3.819297 2.713793 2.955079 4.038275 6.314254 5.741038 6.545802 4.373916 7.816316 6.692147 0.000000 6.701889 15.528908 4.898752 5.420555 10.777999 3.131156 2.099912 2.154674 5.236973 5.327011 4.473013 5.165320 6.691594 6.833178 7.296043 7.688961 8.672447 9.009658 9.441452 3.136760 1.079232 11.755007 12.753067 11.949637 13.856450 13.114016 14.011247 4.920501 4.639411 5.166277 4.314415 6.089452 7.311919 7.385203 7.146484 7.545469 9.262332 9.802973 4.166756 0.000000 7.351986 4.888085 8.716433 8.211716 2.577845 9.684803 10.699565 11.618980 7.801135 9.303622 8.286463 9.350295 6.322077 8.757183 5.960899 5.520825 4.757675 4.189218 3.694308 10.322830 11.762674 2.138988 1.082771 3.393886 2.160745 3.875575 3.393653 10.336336 8.303483 7.773164 10.260160 9.431682 9.487102 7.763365 8.825211 6.144763 4.863498 3.842828 9.901429 12.755973 0.000000 6.057323 4.881097 6.532052 6.351143 2.666494 8.553771 9.411054 10.345894 6.119349 6.587766 7.301983 6.942954 4.780948 5.513061 4.626911 4.069585 3.763857 3.059510 2.849454 9.196332 10.403051 2.149002 3.397941 1.082960 3.877627 2.153829 3.391407 7.532406 7.480014 7.263599 8.021360 6.790170 5.980173 4.553345 5.510114 4.654929 4.164687 2.988637 8.912684 11.306589 4.279739 0.000000 9.510053 2.863236 10.480052 9.717022 4.526305 11.587358 12.682557 13.369849 9.578542 10.805047 10.252734 10.735985 8.144123 10.062297 7.993500 7.097670 6.834834 5.752049 5.595590 12.065439 13.655946 3.392451 2.154875 3.876944 1.082241 3.401879 2.148918 11.860562 10.426180 9.721814 11.698802 10.582504 10.590687 9.003027 10.220018 7.485655 7.023468 5.033986 11.513472 14.677544 2.501262 4.959843 0.000000 8.535852 2.861191 8.730860 8.187845 4.570161 10.644420 11.600324 12.263147 8.250303 8.560258 9.459806 8.701575 7.000028 7.394512 7.041427 6.022557 6.172943 4.975830 5.066281 11.100822 12.487575 3.393012 3.875266 2.153004 3.401271 1.082324 2.149899 9.498645 9.768929 9.305257 9.776358 8.296040 7.591313 6.424495 7.527146 6.303891 6.549644 4.403118 10.659158 13.420600 4.957874 2.490658 4.290107 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4042144 0.0629982 0.0603936 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= 1.12D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.53D-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= 1327 1327 1327 1327 1327 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94566839143 -2045.03091272668 -0.085244335249 -2045.03065914622 0.000253580467 -2045.03153430351 -0.000875157295 -2045.03157162244 -0.000037318927 -2045.03158546316 -0.000013840723 -2045.03158703729 -0.000001574128 -2045.03158711894 -0.000000081653 -2045.03158713265 -0.000000013708 -2045.03158713323 -0.000000000582 -2045.03158713337 -0.000000000135 -2045.03158713353 -0.000000000167 -2045.03158713 12 2.037821671253e+03 -1.017964378080e+04 3.410878132518e+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. PT29670.700S Mon Jul 5 22:46:06 2021 GINC-CIBELES2-178 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF98 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0315871 RMSD=5.624e-09 Dipole=-1.0231739,-0.5794446,-0.7483293 Quadrupole=-9.8541925,5.4785117,4.3756808,-15.5554849,-8.3805826,3.2842187 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6399593703 -0.5784255991 3.0037142308 0 -7.1353452699 -1.9452976285 -2.8262493172 0 3.2954466392 -0.3145702011 0.4534243182 0 2.514268767 1.0415270098 -1.2014540474 0 -3.0625540914 -0.6659117477 1.2543267987 0 4.1077265455 2.4489506483 0.6707289188 0 5.2044205345 2.0914019761 1.3887895476 0 5.8004919493 3.3406115292 -0.404800331 0 2.3844363059 0.7288987527 0.1860991652 0 3.6460844395 -0.9491866613 -0.7865363606 0 2.7835575221 1.9715531256 1.0123505347 0 3.5517175416 0.2235270815 -1.7637014252 0 0.9304543738 0.3370794393 0.4829055122 0 2.7200376965 -2.1162650444 -1.1106874331 0 0.5159326116 -0.2414554162 1.6917861352 0 -0.0576769294 0.5773737824 -0.4767954867 0 -0.8118851546 -0.5885085466 1.9165973978 0 -1.3928949207 0.2488824908 -0.2729320876 0 -1.7642930139 -0.3446718285 0.931655606 0 4.4888644013 3.1906333899 -0.3944479242 0 6.1883809787 2.6505637587 0.7063735205 0 -3.9734522834 -0.9502577436 0.2518167261 0 -5.1920460395 -0.2809699879 0.2774945591 0 -3.7187156201 -1.931116524 -0.7052348134 0 -6.169665553 -0.5887773705 -0.6659333041 0 -4.6897878074 -2.2348311058 -1.6540818559 0 -5.908349074 -1.5603394608 -1.6269811919 0 4.6750548374 -1.2936078928 -0.6676686701 0 2.7753731223 1.7336611773 2.0730165736 0 2.058641133 2.7618777558 0.8118095198 0 4.4869734419 0.7896264295 -1.807539596 0 3.2465960571 -0.0684961098 -2.7698070845 0 3.065051416 -2.632808972 -2.0111753279 0 1.6977740465 -1.7693009962 -1.2773164023 0 2.7128448905 -2.8271716951 -0.2823320001 0 0.2419450956 1.0301341656 -1.4121806902 0 -1.1147980324 -1.0446003618 2.8492421681 0 -2.1310990252 0.4513416776 -1.0375321739 0 3.786290046 3.5759455471 -1.1161938466 0 7.2169111028 2.5657944761 1.0220964553 0 -5.3658814724 0.4710485191 1.0368644819 0 -2.768002842 -2.4497184881 -0.7056381781 0 -7.1228750135 -0.0763705584 -0.6571303469 0 -4.5075034633 -2.9948449012 -2.4027985349