Gaussian 16 GINC-CIBELES09 PAULAPLA Optimization difenoconazole_RS CONF152 water EM64L-G16RevC.01 15-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 scrf=(smd,Solvent=Water) 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-2512926/Gau-11156.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512926/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF152/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF152 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1.7339 1.7319 1.3942 1.4274 1.407 1.4204 1.3631 1.3706 1.3351 1.4387 1.3345 1.3071 1.3089 1.3462 1.538 1.5267 1.5171 1.5062 1.0971 1.0881 1.0894 1.0955 1.0901 1.3936 1.3922 1.0896 1.09 1.0906 1.3841 1.3847 1.0806 1.3867 1.0818 1.3867 1.0816 1.0788 1.0786 1.3871 1.3882 1.3854 1.082 1.3861 1.0821 1.3856 1.0812 1.3861 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 26 107.1769 108.9604 121.7427 122.2632 109.6087 127.2743 102.2761 101.836 106.6218 108.7391 111.0804 108.5422 111.3597 110.3713 101.0399 110.2047 109.841 115.0071 110.3173 110.062 111.8599 107.6395 109.7042 109.8259 109.9129 107.7887 103.757 110.2672 109.7312 111.4677 112.8259 108.7118 123.515 119.5982 116.6339 111.4383 109.5536 111.3375 107.5507 108.7522 108.0767 121.7849 116.1581 122.039 122.6679 119.2552 118.0697 119.5575 120.558 119.8739 118.9521 119.4051 121.6346 115.7217 124.0508 120.1328 110.6737 122.905 126.3997 115.5875 121.4195 122.9892 116.7048 122.5837 120.5916 119.8947 120.1282 119.9731 119.5225 121.2492 119.2263 119.4027 119.7963 120.8005 119.7059 119.6078 120.6837 119.5619 119.5602 120.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -27.7627 -144.6169 93.7335 35.4548 157.5105 -81.064 7.1457 124.1307 -114.173 14.5802 -104.8956 135.3849 153.5715 -29.9753 140.5591 -43.4044 -171.206 -1.0764 73.5684 -165.6987 -48.6725 -94.7234 26.0096 143.0358 1.4561 179.862 170.9604 -10.6337 0.3964 -178.9172 -1.1096 -179.4468 0.4345 179.7361 -73.8095 166.737 48.3119 170.5711 51.1176 -67.3075 48.2717 -71.1817 170.3932 -167.0658 18.9125 -48.3847 137.5936 72.243 -101.7787 -29.9367 88.7158 -148.6323 -148.5759 -29.9235 92.7284 86.2304 -155.1171 -32.4652 65.5159 -175.5859 -56.097 178.8955 -62.2063 57.2826 -55.778 63.1202 -177.3909 2.7152 -175.683 176.9005 -1.4977 175.0898 -3.91 0.6645 -178.3353 -177.0135 1.8035 1.4696 -179.7135 0.1864 -178.786 179.1975 0.225 176.0525 -0.5498 -2.7726 -179.375 -176.559 -0.2538 2.3896 178.6948 175.8454 -3.4207 -0.2751 -179.5412 -176.2856 3.2026 -0.399 179.0892 0.7045 -179.5451 179.9717 -0.2778 0.6347 -179.9467 -178.8639 0.5547 179.8016 -0.469 0.0537 179.7832 179.5256 -0.2038 0.1134 -179.6161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2754.7027829411 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= 1.30D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.95D-07 NBFU= 709 Berny optimization. local minimum Step number 45 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00144 0.00434 0.00490 0.00785 0.00877 0.01232 0.01425 0.01522 0.01624 0.02072 0.02223 0.02237 0.02256 0.02262 0.02266 0.02275 0.02275 0.02279 0.02286 0.02291 0.02313 0.02318 0.02402 0.02481 0.02660 0.02753 0.03108 0.04042 0.04309 0.04694 0.05149 0.05290 0.05574 0.05787 0.05815 0.05940 0.06346 0.06910 0.07421 0.08373 0.09378 0.09603 0.10460 0.11166 0.12333 0.13067 0.14836 0.15354 0.15674 0.15835 0.15859 0.15950 0.15975 0.16002 0.16014 0.16023 0.16066 0.16129 0.16247 0.17111 0.20584 0.20772 0.21727 0.21956 0.22464 0.23158 0.23623 0.23871 0.24286 0.24454 0.24770 0.25030 0.25558 0.26736 0.27031 0.27477 0.28928 0.29746 0.30817 0.31485 0.32302 0.32635 0.34026 0.34198 0.34643 0.34790 0.34810 0.34834 0.34898 0.34916 0.35131 0.35720 0.35757 0.35790 0.35883 0.35913 0.35960 0.36103 0.36194 0.36221 0.37019 0.38465 0.39586 0.40135 0.42115 0.43594 0.43686 0.43785 0.44031 0.45667 0.47311 0.47627 0.47878 0.48123 0.48168 0.48273 0.49684 0.51028 0.51676 0.53279 0.54587 0.55982 0.59073 0.60831 0.65185 -7.56596979e-10 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 3.34319 3.33921 2.66788 2.74109 2.70918 2.73046 2.61153 2.63951 2.57577 2.74800 2.54163 2.49628 2.50639 2.57531 2.91416 2.90161 2.87431 2.85314 2.07062 2.05495 2.05644 2.06780 2.05984 2.64913 2.64128 2.06384 2.06556 2.06527 2.62401 2.62741 2.04381 2.63176 2.04450 2.62991 2.04386 2.03799 2.03861 2.62424 2.62953 2.63447 2.04622 2.63030 2.04670 2.62800 2.04527 2.63147 2.04523 1.86465 1.89186 2.07480 2.13443 1.90998 2.23187 1.79076 1.79089 1.85353 1.88456 1.94208 1.88127 1.93609 1.96172 1.75778 1.91214 1.89486 2.02317 1.92495 1.93953 1.96809 1.88605 1.90024 1.91132 1.89113 1.90635 1.81052 1.90988 1.89551 1.94258 1.97789 1.92302 2.17004 2.07730 2.03386 1.93015 1.91184 1.92939 1.88945 1.90443 1.89784 2.13050 2.02007 2.13256 2.14220 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0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.34318 3.33921 2.66787 2.74108 2.70918 2.73045 2.61153 2.63952 2.57577 2.74800 2.54163 2.49629 2.50639 2.57531 2.91416 2.90161 2.87431 2.85315 2.07062 2.05495 2.05644 2.06780 2.05984 2.64912 2.64128 2.06384 2.06556 2.06527 2.62401 2.62741 2.04381 2.63176 2.04450 2.62991 2.04386 2.03799 2.03861 2.62423 2.62954 2.63448 2.04622 2.63030 2.04670 2.62800 2.04527 2.63147 2.04523 1.86464 1.89187 2.07481 2.13443 1.90999 2.23186 1.79075 1.79089 1.85353 1.88457 1.94208 1.88127 1.93610 1.96171 1.75778 1.91214 1.89487 2.02316 1.92495 1.93953 1.96809 1.88605 1.90024 1.91132 1.89113 1.90635 1.81052 1.90989 1.89552 1.94259 1.97788 1.92302 2.17002 2.07732 2.03386 1.93015 1.91184 1.92939 1.88945 1.90444 1.89784 2.13049 2.02009 2.13256 2.14220 2.06658 2.07439 2.08212 2.11230 2.08876 2.07337 2.09749 2.11229 2.01923 2.16134 2.10205 1.92765 2.14150 2.21400 2.00536 2.12442 2.15338 2.06544 2.09611 2.12026 2.08414 2.09094 2.10811 2.08337 2.09360 2.10621 2.07603 2.10075 2.10640 2.07675 2.10110 2.10532 2.07958 2.07780 2.12580 -0.49759 -2.51148 1.61108 0.65710 2.79750 -1.36471 0.11201 2.12814 -2.00051 0.29094 -1.78367 2.39966 2.89290 -0.28484 1.97208 -1.22517 -3.03938 -0.01463 1.49366 -2.67444 -0.60578 -1.50821 0.60688 2.67554 0.01657 -3.13322 3.03299 -0.11680 0.00841 -3.12539 -0.01057 3.13964 0.00105 3.13471 -1.20572 2.97682 0.89894 3.08187 0.98122 -1.09666 0.94301 -1.15764 3.04766 -2.97085 0.24084 -0.91140 2.30029 1.19621 -1.87528 -0.56623 1.48576 -2.61847 -2.62716 -0.57517 1.60379 1.43303 -2.79817 -0.61921 1.10700 -3.09508 -1.00409 3.08059 -1.12149 0.96950 -0.98687 1.09424 -3.09796 0.03465 -3.09549 3.10774 -0.02240 3.09441 -0.03960 0.01750 -3.11651 -3.11816 0.01893 0.01266 -3.13343 -0.00289 -3.13703 3.13109 -0.00305 3.10987 0.00310 -0.02728 -3.13405 -3.11166 -0.00784 0.02242 3.12623 3.08430 -0.05748 -0.00083 3.14057 -3.08888 0.05673 -0.00472 3.14088 0.00573 -3.13992 -3.13568 0.00186 0.00521 3.14096 -3.14042 -0.00468 3.13757 -0.00524 0.00005 3.14042 3.14010 -0.00027 0.00437 -3.13600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000722 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.687550e-10 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 1.7691 1.767 1.4118 1.4505 1.4336 1.4449 1.382 1.3968 1.363 1.4542 1.345 1.321 1.3263 1.3628 1.5421 1.5355 1.521 1.5098 1.0957 1.0874 1.0882 1.0942 1.09 1.4019 1.3977 1.0921 1.093 1.0929 1.3886 1.3904 1.0815 1.3927 1.0819 1.3917 1.0816 1.0785 1.0788 1.3887 1.3915 1.3941 1.0828 1.3919 1.0831 1.3907 1.0823 1.3925 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 26 106.8365 108.3958 118.8774 122.294 109.4337 127.8766 102.6028 102.6102 106.1996 107.9774 111.2731 107.7886 110.9296 112.3983 100.7132 109.5577 108.5675 115.9188 110.2915 111.127 112.7634 108.0625 108.876 109.5107 108.3538 109.2256 103.7351 109.4283 108.6048 111.3019 113.3248 110.1811 124.3341 119.0206 116.5318 110.5894 109.5403 110.5457 108.2577 109.116 108.7381 122.0688 115.7415 122.1867 122.7391 118.4059 118.8536 119.2965 121.0261 119.6769 118.7955 120.1777 121.0254 115.6939 123.8349 120.4387 110.4465 122.699 126.8525 114.8986 121.7204 123.3793 118.3402 120.0989 121.4816 119.4126 119.8016 120.7858 119.3681 119.9545 120.6769 118.9476 120.3641 120.6879 118.9893 120.3838 120.626 119.1513 119.0492 121.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.5064 -143.8937 92.3109 37.6481 160.284 -78.1932 6.4131 121.9284 -114.6255 16.674 -102.1923 137.4948 165.7412 -16.3298 112.9988 -70.1895 -174.1423 -0.8386 85.5765 -153.2377 -34.7123 -86.4155 34.7703 153.2957 0.9497 -179.5205 173.776 -6.6941 0.4827 -179.0715 -0.6054 179.889 0.0596 179.6055 -69.0855 170.556 51.5026 176.5751 56.2166 -62.8368 54.0275 -66.331 174.6156 -170.2183 13.7963 -52.2204 131.7942 68.5368 -107.4486 -32.4445 85.1257 -150.0286 -150.5267 -32.9565 91.8892 82.1041 -160.3257 -35.48 63.4257 -177.3357 -57.5308 176.5036 -64.2578 55.5471 -56.5439 62.6947 -177.5004 1.9844 -177.3592 178.0607 -1.2828 177.2977 -2.268 1.0025 -178.5632 -178.6574 1.0846 0.725 -179.5329 -0.1658 -179.7387 179.398 -0.1748 178.1822 0.1774 -1.5634 -179.5682 -178.2843 -0.4489 1.2848 179.1202 176.7183 -3.2928 -0.0472 179.9417 -176.9802 3.2495 -0.2708 179.9589 0.328 -179.9045 -179.6607 0.1067 0.2985 179.9632 -179.9329 -0.2682 179.769 -0.3006 0.0024 179.9327 179.9152 -0.0152 0.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532098748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.573256 0.000000 4.515084 10.431993 0.000000 2.942699 11.198648 2.246243 0.000000 4.968851 5.856155 6.336299 6.399537 0.000000 4.180227 10.789048 2.983451 3.665007 5.943898 0.000000 5.392243 10.721201 3.048027 4.435027 6.460379 1.335130 0.000000 5.351873 9.977208 4.735970 5.605853 5.460938 2.174267 2.245122 0.000000 3.157027 10.428557 1.394165 1.407006 5.689290 2.466338 3.133790 4.321450 0.000000 4.939721 10.616174 1.427433 2.311700 6.861417 4.363066 4.466896 6.113079 2.270835 0.000000 3.435392 11.324737 2.384692 2.391928 6.309167 1.438664 2.429612 3.563287 1.537977 3.543319 0.000000 4.261299 11.524632 2.273459 1.420361 7.258813 4.618250 5.078925 6.588541 2.301249 1.517124 3.418599 0.000000 2.737584 9.065282 2.409530 2.423928 4.167127 2.841470 3.550401 4.013195 1.526749 3.120069 2.516168 3.356937 0.000000 6.406335 11.394159 2.406548 3.631651 8.150801 5.286428 5.077695 7.004804 3.580258 1.506239 4.577540 2.549985 4.526971 0.000000 1.733915 9.037617 3.716970 2.988932 3.604045 3.578127 4.550862 4.454137 2.573500 4.268069 3.228799 4.141192 1.393646 5.745679 0.000000 3.996909 7.960549 2.748441 3.600089 3.664644 3.272718 3.528004 3.868573 2.523667 3.470673 3.437714 4.207040 1.392211 4.659839 2.370671 0.000000 2.652996 7.977454 4.831729 4.331289 2.328436 4.497143 5.358583 4.778811 3.847340 5.351552 4.457585 5.383058 2.429973 6.798652 1.384144 2.753142 0.000000 4.496595 6.721348 4.128310 4.786181 2.428535 4.248984 4.503378 4.218988 3.818174 4.740962 4.611645 5.443695 2.436583 5.905277 2.765597 1.384739 2.403382 0.000000 3.955997 6.735004 4.993094 5.073933 1.363130 4.774696 5.332279 4.663136 4.331201 5.545930 5.025639 5.934808 2.807779 6.865363 2.394214 2.387347 1.386653 1.386680 0.000000 4.161836 10.335128 4.084145 4.525677 5.303042 1.334494 2.181586 1.308901 3.371121 5.417255 2.485179 5.641858 3.183347 6.458913 3.506920 3.480619 4.087499 4.055682 4.327456 0.000000 5.919763 10.223608 4.142827 5.477746 6.150412 2.057463 1.307086 1.346185 4.120804 5.543478 3.442594 6.220390 4.119833 6.195264 4.932847 3.827005 5.443781 4.441748 5.220605 2.061130 0.000000 6.216714 4.488950 7.008427 7.335043 1.370559 6.890118 7.203318 6.284893 6.583527 7.433057 7.322723 8.020447 5.082492 8.592712 4.751718 4.288441 3.569524 2.922621 2.387959 6.317554 6.824707 0.000000 7.307298 3.986281 8.140261 8.567512 2.347565 7.701215 7.940533 6.733793 7.725824 8.673615 8.310183 9.304545 6.239620 9.791787 5.893766 5.394619 4.668627 4.012889 3.528129 6.967929 7.357504 1.387074 0.000000 6.631345 3.989415 6.922786 7.334737 2.419700 7.377800 7.597224 7.052494 6.685823 7.107962 7.662726 7.791907 5.259282 8.160433 5.118182 4.373582 4.117346 3.142608 2.963247 7.032026 7.379391 1.388245 2.410630 0.000000 8.579011 2.699514 9.076217 9.652334 3.623534 8.846186 8.955479 7.844738 8.806006 9.521084 9.474318 10.266010 7.346957 10.529368 7.114222 6.375202 5.926841 5.005629 4.723913 8.176750 8.348561 2.399776 1.385420 2.784090 0.000000 8.010319 2.699835 7.994681 8.572760 3.668892 8.558684 8.643229 8.111685 7.903415 8.113646 8.905708 8.913175 6.529501 9.024211 6.483561 5.530175 5.501642 4.331342 4.314591 8.224666 8.358061 2.396847 2.777207 1.386093 2.410905 0.000000 8.877071 1.731887 9.000264 9.644013 4.124730 9.220446 9.263785 8.460501 8.873336 9.260513 9.729863 10.080566 7.460576 10.170584 7.355436 6.421365 6.263355 5.124565 5.028270 8.729817 8.795700 2.757066 2.392557 2.397188 1.385644 1.386059 0.000000 4.962622 9.699070 2.074680 2.788222 6.239764 4.842689 4.962429 6.348797 2.702410 1.097113 4.163605 2.158978 3.001682 2.146196 4.064104 3.109877 4.941888 4.194719 4.995558 5.717610 5.874099 6.688569 7.967801 6.225316 8.740267 7.180951 8.382181 0.000000 2.784322 11.680374 3.311666 2.579999 6.326465 2.049974 3.282444 3.880384 2.164358 4.292483 1.088085 3.843869 2.845575 5.436038 3.072742 3.982359 4.293386 4.991758 5.113155 2.619639 4.091802 7.472508 8.442888 7.921824 9.685825 9.230484 10.027621 4.842415 0.000000 4.291686 12.234562 2.558980 2.706863 7.368997 2.076843 2.672238 4.222165 2.166409 3.610170 1.089358 3.416721 3.456036 4.351046 4.251462 4.301580 5.520100 5.557733 6.069662 3.279283 3.857119 8.341875 9.334383 8.616764 10.465881 9.824615 10.676711 4.452148 1.759225 0.000000 4.934909 12.562627 2.782137 2.072542 8.260629 4.934905 5.334091 7.030333 2.936620 2.172138 3.664590 1.095466 4.231605 2.649019 5.021657 5.103228 6.326419 6.399537 6.920442 6.073447 6.570709 9.053179 10.313393 8.856822 11.290119 9.972099 11.125418 3.047324 4.081360 3.332568 0.000000 4.442587 11.520118 3.205502 2.061866 7.406171 5.553081 6.074213 7.445077 3.132099 2.184769 4.349107 1.090128 3.865721 3.105333 4.424981 4.700725 5.554136 5.790721 6.151596 6.471794 7.159614 8.123772 9.462535 7.780604 10.382787 8.873473 10.109562 2.389675 4.630107 4.439128 1.776131 0.000000 6.998532 10.884465 2.728523 4.406999 8.095981 5.465264 5.022903 6.932286 4.059282 2.157677 5.026050 3.491175 4.794976 1.089560 6.102229 4.608287 7.020522 5.758989 6.871927 6.581413 6.012863 8.393702 9.524194 7.909438 10.160879 8.656208 9.754938 2.473284 5.980713 4.869155 3.697947 4.035014 0.000000 6.903167 11.747399 3.343960 4.123131 8.718858 6.277551 6.145993 8.024297 4.358389 2.134450 5.457948 2.817882 5.231721 1.090012 6.339150 5.407025 7.363206 6.577093 7.466458 7.426624 7.259468 9.111758 10.361540 8.554082 11.047081 9.365577 10.583529 2.492131 6.222631 5.233099 2.865856 3.011904 1.758274 0.000000 6.682443 12.309346 2.655091 3.809706 8.834499 5.197421 4.946403 7.032734 3.780268 2.157228 4.447911 2.808288 4.980121 1.090611 6.195676 5.247665 7.353487 6.569658 7.512393 6.468162 6.154311 9.365844 10.531195 9.040319 11.327514 9.948448 11.050695 3.062894 5.312823 3.970029 2.494373 3.538408 1.772169 1.765019 0.000000 4.871738 8.194178 2.367447 3.873099 4.540010 3.336055 3.191871 3.989368 2.702990 3.136545 3.589419 4.198976 2.139232 4.052748 3.356472 1.080584 3.833494 2.119750 3.357310 3.796294 3.580643 4.961010 5.991768 4.900995 6.833867 5.891145 6.778510 2.858146 4.368707 4.250249 4.994935 4.801360 3.809846 4.879178 4.633399 0.000000 2.770183 8.241803 5.805413 5.019962 2.534279 5.298119 6.261834 5.478677 4.718313 6.271677 5.211291 6.130734 3.407635 7.747983 2.146802 3.834937 1.081817 3.382464 2.141849 4.754926 6.294077 3.831127 4.803035 4.502603 6.091953 5.859017 6.527919 5.865399 4.854373 6.268627 7.049163 6.203251 8.030409 8.260101 8.286744 4.915241 0.000000 5.577455 5.949649 4.717621 5.692829 2.725536 4.897414 4.891839 4.569453 4.656846 5.305435 5.423742 6.208245 3.403455 6.287743 3.846636 2.134932 3.393696 1.081559 2.160073 4.688801 4.663567 2.719768 3.629632 2.805769 4.412174 3.752701 4.450978 4.700762 5.908372 6.304032 7.146248 6.564123 5.957886 6.959566 6.991943 2.424257 4.289513 0.000000 3.550202 10.472591 4.648011 4.587998 5.076160 2.123434 3.207950 2.133775 3.658242 5.864658 2.808430 5.861486 3.308866 7.047418 3.190083 3.849172 3.684426 4.266876 4.188494 1.078831 3.119242 6.239092 6.886203 7.056213 8.179266 8.317851 8.808537 6.111173 2.512875 3.694183 6.330541 6.585977 7.279018 7.944506 7.089766 4.405876 4.145438 5.030858 0.000000 6.954454 10.215554 4.806463 6.383455 6.697213 3.096278 2.083694 2.134668 5.007577 6.154414 4.430251 6.993910 4.988705 6.622412 5.867493 4.473384 6.278523 4.970536 5.870917 3.102606 1.078614 7.200378 7.611425 7.715551 8.475350 8.557968 8.904558 6.451379 5.142555 4.734548 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2780550 0.0782944 0.0762823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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2.405045 6.439270 1.454179 2.467881 3.604742 1.542106 3.563133 0.000000 4.433742 11.378622 2.288619 1.444897 7.278598 4.628735 5.137445 6.624306 2.334621 1.521019 3.426144 0.000000 2.780035 8.960336 2.433874 2.446561 4.196226 2.968555 3.885952 4.194968 1.535465 3.137248 2.557390 3.394066 0.000000 6.545461 10.990356 2.418639 3.674699 8.095728 5.259193 5.114919 6.906501 3.614146 1.509819 4.607775 2.569165 4.538258 0.000000 1.769140 9.052108 3.758802 3.047879 3.628730 3.709143 4.859430 4.693086 2.598260 4.321107 3.264189 4.229783 1.401858 5.793418 0.000000 4.043875 7.760104 2.744295 3.591307 3.689486 3.473315 4.023317 4.135734 2.528540 3.413892 3.523921 4.179232 1.397707 4.585097 2.381025 0.000000 2.681756 8.055272 4.868275 4.378188 2.349089 4.683335 5.757949 5.125545 3.874392 5.380740 4.522638 5.451237 2.442771 6.815003 1.388568 2.767026 0.000000 4.543730 6.547009 4.128703 4.783498 2.447114 4.496987 5.061719 4.611143 3.832207 4.678664 4.718809 5.417506 2.447172 5.812250 2.777211 1.390364 2.416635 0.000000 3.992616 6.729483 5.008600 5.090708 1.381962 5.011907 5.839022 5.084100 4.350347 5.520932 5.120069 5.947920 2.816964 6.815578 2.400038 2.394574 1.392667 1.391688 0.000000 4.257620 10.157314 3.988203 4.581200 5.541263 1.344975 2.210595 1.326323 3.351916 5.361660 2.514997 5.651360 3.220934 6.359457 3.598469 3.551643 4.238506 4.197858 4.501872 0.000000 6.145772 10.422595 4.201028 5.610145 6.830498 2.094892 1.320977 1.362795 4.260607 5.631728 3.495969 6.289112 4.459545 6.176004 5.284892 4.335948 5.918593 5.074936 5.820888 2.098943 0.000000 6.300553 4.516234 6.963068 7.341611 1.396771 7.066301 7.661806 6.630123 6.571156 7.352133 7.381455 8.006380 5.073247 8.453525 4.782517 4.235370 3.622637 2.852272 2.392739 6.414167 7.378709 0.000000 7.274850 4.024616 7.768987 8.364218 2.391856 7.528915 7.996092 6.684946 7.439767 8.313164 8.076088 9.063790 5.983926 9.334930 5.759950 5.050847 4.621405 3.685403 3.395720 6.720738 7.488682 1.388687 0.000000 6.827363 4.023211 7.136218 7.514540 2.415908 7.774539 8.318315 7.592634 6.892306 7.260930 7.928544 7.966338 5.461036 8.269058 5.298581 4.564104 4.265471 3.298031 3.091090 7.316943 8.178395 1.391489 2.425475 0.000000 8.572496 2.729553 8.657828 9.433791 3.668093 8.618336 8.941467 7.703133 8.495935 9.117012 9.204786 9.997634 7.087384 10.000185 6.998810 6.012217 5.907371 4.677027 4.615569 7.866646 8.389612 2.402805 1.394104 2.800132 0.000000 8.191856 2.729666 8.087209 8.682290 3.682068 8.828774 9.225489 8.499642 8.014163 8.160396 9.069916 9.006510 6.645581 9.004278 6.619370 5.602751 5.629527 4.372217 4.392156 8.378051 9.006390 2.402773 2.799463 1.391897 2.431869 0.000000 8.954707 1.767036 8.783443 9.556043 4.144799 9.194553 9.496565 8.532134 8.732835 9.029705 9.635978 9.952697 7.354973 9.831224 7.346946 6.231170 6.307075 4.942039 4.995237 8.605160 9.087378 2.749200 2.398803 2.398998 1.390677 1.392514 0.000000 5.048871 9.440804 2.077693 2.768721 6.145325 4.843088 5.143951 6.346725 2.684616 1.095723 4.149373 2.161033 2.964883 2.161650 4.065275 2.984682 4.914456 4.059870 4.904194 5.629577 6.024935 6.556894 7.584219 6.331513 8.329402 7.198409 8.138599 0.000000 2.745169 11.576736 3.324120 2.617050 6.414468 2.068270 3.297240 3.947957 2.163502 4.328116 1.087433 3.891799 2.845974 5.492958 3.064552 4.024835 4.314545 5.054305 5.163553 2.691092 4.140699 7.506234 8.228205 8.130541 9.448045 9.358089 9.938811 4.826321 0.000000 4.272342 12.079183 2.555007 2.652943 7.488576 2.079130 2.619316 4.245689 2.149224 3.596881 1.088220 3.349894 3.478778 4.369756 4.266013 4.377790 5.566723 5.656500 6.150902 3.326849 3.842606 8.388750 9.084443 8.871361 10.170833 9.974871 10.559753 4.413291 1.773717 0.000000 5.082295 12.374968 2.758954 2.082515 8.273640 4.867115 5.247682 6.973714 2.936304 2.172578 3.623335 1.094230 4.243175 2.684889 5.086256 5.060685 6.378040 6.362551 6.921937 6.029606 6.500008 9.023444 10.035799 9.025099 10.976541 10.052766 10.965487 3.058088 4.102343 3.211057 0.000000 4.642447 11.446433 3.231592 2.069014 7.421054 5.584954 6.170564 7.525439 3.167065 2.194207 4.356788 1.090020 3.911503 3.124246 4.531608 4.672109 5.637364 5.759196 6.166918 6.508903 7.278528 8.130010 9.289961 7.947301 10.196500 8.981953 10.038898 2.413245 4.672950 4.362588 1.791212 0.000000 7.085262 10.380525 2.706479 4.423985 7.989388 5.391847 5.051547 6.755093 4.053868 2.152225 5.019944 3.500842 4.763573 1.092140 6.099945 4.491552 6.985962 5.619152 6.773240 6.399223 5.956119 8.189283 8.965392 7.984360 9.517053 8.590044 9.327305 2.485250 5.989330 4.874446 3.718877 4.058505 0.000000 7.073736 11.327767 3.363995 4.178605 8.630777 6.266252 6.193457 7.948105 4.402068 2.139687 5.499502 2.856806 5.243780 1.093048 6.397027 5.310665 7.378380 6.450652 7.394446 7.348898 7.257714 8.946725 9.909496 8.611785 10.523555 9.302352 10.227258 2.508840 6.298110 5.254135 2.951025 3.048014 1.770738 0.000000 6.818062 11.907733 2.659521 3.851717 8.815373 5.150935 4.893118 6.905230 3.816690 2.152248 4.480279 2.806988 5.001174 1.092895 6.250480 5.202732 7.385131 6.513315 7.490953 6.374602 6.052541 9.254729 10.086131 9.177204 10.802845 9.950845 10.723456 3.068918 5.383420 3.995397 2.499469 3.530241 1.780155 1.776704 0.000000 4.911721 7.905818 2.324988 3.830731 4.572722 3.510925 3.696254 4.193077 2.686141 3.021408 3.665749 4.115098 2.135779 3.915683 3.362617 1.081535 3.848488 2.134045 3.371233 3.822992 4.065476 4.893697 5.587843 5.101179 6.381080 5.952086 6.524637 2.681295 4.406325 4.325998 4.897167 4.714090 3.634794 4.714328 4.535544 0.000000 2.795279 8.412523 5.849887 5.083545 2.546038 5.474929 6.630572 5.831296 4.752011 6.318775 5.272489 6.223865 3.423293 7.784607 2.155755 3.848904 1.081900 3.393173 2.145231 4.921623 6.747716 3.918336 4.881083 4.613038 6.203479 5.992431 6.650604 5.857770 4.875156 6.310833 7.128451 6.317309 8.012423 8.302125 8.337083 4.930340 0.000000 5.625053 5.652138 4.716793 5.682348 2.727698 5.173497 5.512269 4.997889 4.676250 5.218928 5.553145 6.157789 3.419160 6.158428 3.858642 2.148194 3.402003 1.081565 2.158285 4.846040 5.374500 2.579797 3.193068 2.909645 3.946524 3.714411 4.147203 4.538355 5.991891 6.433170 7.088421 6.498582 5.781927 6.779289 6.910207 2.456002 4.292596 0.000000 3.563631 10.094215 4.483504 4.604488 5.032959 2.130544 3.237037 2.153593 3.554525 5.735389 2.833122 5.842520 3.145072 6.901617 3.080083 3.667198 3.593351 4.114597 4.075896 1.078455 3.156676 6.069274 6.434565 7.042449 7.684136 8.196863 8.460745 5.899653 2.618970 3.779740 6.306720 6.582499 7.029086 7.819937 6.990607 4.213617 4.107131 4.889167 0.000000 7.212213 10.593000 4.910486 6.534142 7.535203 3.135158 2.099352 2.153765 5.181012 6.288289 4.484856 7.079531 5.392107 6.629992 6.280491 5.091803 6.843863 5.753557 6.602903 3.140491 1.078788 7.935050 7.909829 8.715578 8.680319 9.416289 9.385865 6.682283 5.183443 4.705002 7.242148 8.084684 6.271384 7.717125 6.469902 4.669533 7.691679 5.880527 4.169751 0.000000 7.165337 4.888314 7.896036 8.469924 2.606788 7.240404 7.728543 6.170295 7.472881 8.602442 7.908611 9.296096 6.045563 9.664478 5.747165 5.221419 4.622996 3.938652 3.548658 6.284044 7.101158 2.143733 1.082811 3.400325 2.158998 3.882128 3.388524 7.979599 7.994592 8.935697 10.218480 9.608917 9.321164 10.325073 10.328019 5.799193 4.812216 3.593641 5.951794 7.518293 0.000000 6.341886 4.885579 6.761588 6.923748 2.647253 7.687501 8.309831 7.810005 6.481863 6.714535 7.642626 7.309956 5.099231 7.764742 4.902962 4.360959 3.975029 3.278837 3.019266 7.369136 8.339617 2.148089 3.401175 1.083068 3.883091 2.156079 3.388445 5.736461 7.818286 8.551445 8.391902 7.174897 7.585761 8.011446 8.705044 4.946263 4.321597 3.142178 7.065683 8.956789 4.284663 0.000000 9.389558 2.869917 9.408156 10.288157 4.542718 9.160827 9.402318 8.018099 9.273364 9.956047 9.873060 10.877616 7.898382 10.792387 7.831643 6.805677 6.753740 5.510534 5.485429 8.331245 8.719793 3.387606 2.154150 3.882427 1.082313 3.411075 2.154466 9.216324 10.125382 10.831160 11.825681 11.135488 10.255827 11.363245 11.554939 7.116572 7.028235 4.748921 8.185319 8.911022 2.495425 4.965401 0.000000 8.769969 2.868239 8.466015 9.045412 4.563615 9.511984 9.879340 9.336777 8.484150 8.363444 9.652980 9.223085 7.189911 9.114076 7.226896 6.159892 6.321816 5.051280 5.152675 9.173838 9.750942 3.388223 3.881727 2.152349 3.410342 1.082288 2.155453 7.343508 9.979453 10.507256 10.273921 9.102279 8.692509 9.293277 10.115215 6.429091 6.697669 4.408349 9.024959 10.150704 4.964413 2.491891 4.301860 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587482 0.0778569 0.0770917 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= 730 730 730 730 730 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 2720.6428614781 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 -0.0519644683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2725.7845161787 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 -0.0526436291 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.4456084659 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 -0.0523169794 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2728.4366054930 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 -0.0526628411 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2726.4656215866 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 -0.0524367629 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2728.4114202452 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 -0.0525197866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2727.7052721989 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 -0.0525266852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2727.8639354856 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 -0.0525513161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2727.6506259493 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 -0.0525323669 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2727.4211713368 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 -0.0525231117 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2725.0671259447 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 -0.0524283746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2725.1736168639 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 -0.0524070609 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.2986708365 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 -0.0523480056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.4530274530 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 -0.0523521672 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2721.5314177537 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 -0.0522071737 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.0179956413 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 -0.0522812971 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.1184854345 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 -0.0523388760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5082542580 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 -0.0523089793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.3305618563 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 -0.0522982673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.4292891184 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 -0.0523032456 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.3829199346 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 -0.0522932434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5023375300 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 -0.0522844346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5047603071 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 -0.0522647811 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5707106552 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 -0.0522583743 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.4071264343 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 -0.0522383824 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5635708710 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 -0.0522664243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.8232425338 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 -0.0522177342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5733783033 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 -0.0522279087 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.4725886197 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 -0.0522536293 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2722.9404466613 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 -0.0522010147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.2437605337 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 -0.0522341233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.3124501657 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 -0.0522036761 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.4194210298 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 -0.0522328457 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5027101911 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 -0.0522002978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.5446971352 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 -0.0521989569 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.7790726040 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 -0.0522057181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.9725700246 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 -0.0522244544 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2723.7145409144 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 -0.0522090933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.1644881050 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 -0.0522298008 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.4741140651 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 -0.0522510074 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.2718922590 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 -0.0522395652 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.3319909729 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 -0.0522429183 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.3649205830 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 -0.0522448047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2724.3712179513 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 -0.0522451687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.53D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.33D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37192215476 -2044.62465189303 -0.252729738277 -2044.92724660538 -0.302594712348 -2044.94826655658 -0.021019951203 -2044.96007046977 -0.011803913185 -2044.96049187565 -0.000421405882 -2044.96055303670 -0.000061161048 -2044.96055605787 -0.000003021174 -2044.96055631582 -0.000000257950 -2044.96055635737 -0.000000041546 -2044.96055635979 -0.000000002426 -2044.96055636031 -0.000000000518 -2044.96055636050 -0.000000000184 -2044.96055636049 0.000000000003 -2044.96055636056 -0.000000000069 -2044.96055636035 0.000000000209 -2044.96055636 16 2.039019254574e+03 -1.031825500570e+04 3.479617164763e+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. 7.27733474e-01 1.78669827e+00 6.71305245e-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 0.006622830 0.005319663 0.014076923 -0.011715034 0.001238500 -0.010207599 0.002041380 -0.010948929 -0.009841639 0.005409643 0.007419303 0.012457571 -0.003657453 -0.001060022 0.012126291 0.004313663 0.007050243 0.009300821 0.009926877 -0.002124033 -0.016458284 -0.012004335 -0.009774355 0.002238682 -0.007702517 -0.008188987 0.006715171 0.001437248 0.009188915 -0.007383229 0.007935645 0.002347180 0.004691501 0.007206445 0.008789519 -0.007373124 -0.000967168 0.001190887 -0.001104061 0.001612537 -0.000118233 -0.003586949 -0.004080090 -0.001864004 -0.004324889 0.000561260 -0.001307379 -0.004804381 -0.002126782 0.001250368 0.003934175 -0.001668820 -0.002699003 -0.004770687 0.007603482 0.001175170 -0.001209787 -0.001946010 0.005985435 0.016160054 -0.005483948 -0.013357822 -0.011515145 -0.005326113 -0.000537462 -0.005710012 -0.000926895 -0.002898297 0.003638626 0.003349225 0.004152113 -0.001097372 -0.003950273 -0.003540846 0.001041181 0.001218136 0.003649258 -0.003492673 0.006133244 -0.000704028 0.005275378 -0.001057971 -0.001288920 0.001534546 -0.001038054 0.001252182 -0.000240517 -0.000254713 0.001246364 -0.002356323 -0.000122753 -0.001670171 0.000460557 -0.001260032 0.000517608 0.000931999 -0.001759719 -0.001447051 -0.000566981 0.000196878 0.002443750 -0.000296163 0.000937614 -0.001206121 0.001634644 0.001757267 0.000013281 -0.000104395 -0.000853999 -0.000066615 -0.000113197 -0.001380282 0.000445679 0.000674607 0.000349189 0.001029847 -0.000503022 -0.000083774 -0.000289839 -0.000504386 0.001301774 -0.000208743 0.000880840 0.001005059 -0.000706987 0.001171252 -0.001031095 -0.000386791 -0.000429813 -0.000521565 0.000689372 -0.000950191 0.016458284 0.005240194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96691334457 -2044.96691632426 -0.000002979690 -2044.96691633228 -0.000000008023 -2044.96691635192 -0.000000019641 -2044.96691635247 -0.000000000541 -2044.96691635324 -0.000000000775 -2044.96691635307 0.000000000166 -2044.96691635315 -0.000000000073 -2044.96691635 8 2.038162292455e+03 -1.025682066990e+04 3.449363397280e+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) PT316119.600S Fri Jul 16 01:08:44 2021 1.80223068e-01 2.03542296e+00 4.47661486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9669164 7.49E-9 1.998E-6 0.2799934,-3.2251849,2.9451916,10.6042841,-7.3153572,-6.3608968 C01 [X(C19H17Cl2N3O3)] 0.5302176 1.8749837 -0.761008 -0.000000171 -0.000003091 -0.000001348 0.000001609 0.000003204 -0.000003068 0.000001607 0.000002615 0.000000638 -0.000000974 -0.000002971 -0.000000126 0.000000365 0.000000179 0.000000853 -0.000002835 -0.000002639 -0.000003896 0.000003082 0.000000581 -0.000001434 -0.000000292 -0.000002352 -0.000002843 0.000001531 0.000001646 0.000003126 -0.000000715 -0.000002460 0.000005252 -0.000000936 -0.000002424 0.000002024 0.000000158 -0.000000617 0.000005388 -0.000002373 0.000000108 0.000000935 0.000002387 0.000002317 0.000002510 -0.000000408 -0.000002322 0.000001954 0.000000310 0.000000365 0.000000192 -0.000000943 -0.000002075 -0.000000545 -0.000000387 -0.000000431 -0.000000362 -0.000000557 0.000000077 -0.000000896 -0.000000719 -0.000000363 0.000000368 -0.000002749 0.000000146 -0.000001997 -0.000002778 -0.000002873 -0.000002569 0.000001402 0.000001187 -0.000002077 -0.000000700 0.000001804 -0.000001588 0.000000329 0.000001600 -0.000003715 0.000002267 0.000002987 -0.000000653 -0.000000439 0.000000904 -0.000003219 0.000000981 0.000001868 0.000002380 -0.000002483 -0.000002471 0.000002050 -0.000000723 -0.000001624 0.000001076 0.000000853 0.000000014 0.000003516 0.000000851 -0.000000017 0.000004015 0.000001657 0.000002437 0.000002234 0.000001661 0.000002068 0.000003912 0.000001526 0.000001501 0.000002902 0.000000439 0.000000976 0.000000011 -0.000001469 -0.000002511 0.000000442 0.000000518 0.000000729 -0.000001282 -0.000002241 -0.000002160 -0.000001655 0.000000016 0.000000473 -0.000003297 -0.000000976 -0.000000511 -0.000003823 0.000000763 0.000000527 0.000000269 0.000000005 0.000001301 -0.000004860 0.000001551 0.000002303 -0.000000792 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-CIBELES09 PAULAPLA Optimization difenoconazole_RS CONF152 water 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_RS CONF152 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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_RS/water/CONF152/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 1.7691 1.767 1.4118 1.4505 1.4336 1.4449 1.382 1.3968 1.363 1.4542 1.345 1.321 1.3263 1.3628 1.5421 1.5355 1.521 1.5098 1.0957 1.0874 1.0882 1.0942 1.09 1.4019 1.3977 1.0921 1.093 1.0929 1.3886 1.3904 1.0815 1.3927 1.0819 1.3917 1.0816 1.0785 1.0788 1.3887 1.3915 1.3941 1.0828 1.3919 1.0831 1.3907 1.0823 1.3925 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 -28.5064 -143.8937 92.3109 37.6481 160.284 -78.1932 6.4131 121.9284 -114.6255 16.674 -102.1923 137.4948 165.7412 -16.3298 112.9988 -70.1895 -174.1423 -0.8386 85.5765 -153.2377 -34.7123 -86.4155 34.7703 153.2957 0.9497 -179.5205 173.776 -6.6941 0.4827 -179.0715 -0.6054 179.889 0.0596 179.6055 -69.0855 170.556 51.5026 176.5751 56.2166 -62.8368 54.0275 -66.331 174.6156 -170.2183 13.7963 -52.2204 131.7942 68.5368 -107.4486 -32.4445 85.1257 -150.0286 -150.5267 -32.9565 91.8892 82.1041 -160.3257 -35.48 63.4257 -177.3357 -57.5308 176.5036 -64.2578 55.5471 -56.5439 62.6947 -177.5004 1.9844 -177.3592 178.0607 -1.2828 177.2977 -2.268 1.0025 -178.5632 -178.6574 1.0846 0.725 -179.5329 -0.1658 -179.7387 179.398 -0.1748 178.1822 0.1774 -1.5634 -179.5682 -178.2843 -0.4489 1.2848 179.1202 176.7183 -3.2928 -0.0472 179.9417 -176.9802 3.2495 -0.2708 179.9589 0.328 -179.9045 -179.6607 0.1067 0.2985 179.9632 -179.9329 -0.2682 179.769 -0.3006 0.0024 179.9327 179.9152 -0.0152 0.2513 -179.6791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00093 0.00257 0.00350 0.00637 0.00807 0.00843 0.00927 0.01205 0.01413 0.01640 0.01710 0.01743 0.01829 0.01839 0.02099 0.02134 0.02326 0.02434 0.02557 0.02584 0.02606 0.02699 0.02833 0.02948 0.03004 0.03130 0.03511 0.03705 0.04063 0.04230 0.04270 0.04419 0.04492 0.04750 0.04981 0.05796 0.06042 0.06197 0.07142 0.07265 0.08131 0.08595 0.09086 0.09993 0.10656 0.10981 0.11042 0.11145 0.11256 0.11462 0.11547 0.11645 0.12049 0.12147 0.12271 0.12436 0.12504 0.14411 0.14799 0.15298 0.15329 0.15782 0.17398 0.17472 0.18136 0.18971 0.19264 0.19331 0.20056 0.20720 0.20959 0.21799 0.21972 0.22354 0.23298 0.23809 0.24234 0.24546 0.25022 0.25076 0.25825 0.27950 0.28082 0.29351 0.29907 0.30079 0.30685 0.31597 0.33024 0.33492 0.33555 0.33699 0.34186 0.34418 0.34422 0.34736 0.34875 0.35152 0.35979 0.36100 0.36214 0.36296 0.36377 0.36484 0.36705 0.37041 0.37436 0.37492 0.38442 0.38752 0.40604 0.40953 0.41174 0.41747 0.43026 0.44541 0.46392 0.46586 0.46761 0.48107 0.48770 0.51070 0.51527 0.53930 0.54981 Angle between quadratic step and forces= 77.77 degrees. 1 2 0.00021342 0.00000003 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 3.34319 3.33921 2.66788 2.74109 2.70918 2.73046 2.61153 2.63951 2.57577 2.74800 2.54163 2.49628 2.50639 2.57531 2.91416 2.90161 2.87431 2.85314 2.07062 2.05495 2.05644 2.06780 2.05984 2.64913 2.64128 2.06384 2.06556 2.06527 2.62401 2.62741 2.04381 2.63176 2.04450 2.62991 2.04386 2.03799 2.03861 2.62424 2.62953 2.63447 2.04622 2.63030 2.04670 2.62800 2.04527 2.63147 2.04523 1.86465 1.89186 2.07480 2.13443 1.90998 2.23187 1.79076 1.79089 1.85353 1.88456 1.94208 1.88127 1.93609 1.96172 1.75778 1.91214 1.89486 2.02317 1.92495 1.93953 1.96809 1.88605 1.90024 1.91132 1.89113 1.90635 1.81052 1.90988 1.89551 1.94258 1.97789 1.92302 2.17004 2.07730 2.03386 1.93015 1.91184 1.92939 1.88945 1.90443 1.89784 2.13050 2.02007 2.13256 2.14220 2.06657 2.07439 2.08212 2.11230 2.08876 2.07337 2.09750 2.11229 2.01924 2.16133 2.10205 1.92766 2.14150 2.21399 2.00536 2.12442 2.15338 2.06543 2.09612 2.12025 2.08414 2.09093 2.10811 2.08337 2.09360 2.10621 2.07603 2.10075 2.10640 2.07676 2.10109 2.10532 2.07958 2.07780 2.12580 -0.49753 -2.51142 1.61113 0.65708 2.79748 -1.36473 0.11193 2.12805 -2.00059 0.29102 -1.78359 2.39974 2.89273 -0.28501 1.97220 -1.22504 -3.03936 -0.01464 1.49359 -2.67450 -0.60584 -1.50824 0.60686 2.67551 0.01657 -3.13322 3.03296 -0.11683 0.00842 -3.12539 -0.01057 3.13966 0.00104 3.13471 -1.20577 2.97676 0.89889 3.08182 0.98117 -1.09671 0.94296 -1.15769 3.04762 -2.97087 0.24079 -0.91142 2.30024 1.19619 -1.87533 -0.56626 1.48572 -2.61849 -2.62719 -0.57520 1.60377 1.43299 -2.79821 -0.61924 1.10699 -3.09509 -1.00410 3.08057 -1.12151 0.96948 -0.98688 1.09423 -3.09797 0.03463 -3.09550 3.10775 -0.02239 3.09443 -0.03958 0.01750 -3.11652 -3.11816 0.01893 0.01265 -3.13344 -0.00289 -3.13703 3.13109 -0.00305 3.10987 0.00310 -0.02729 -3.13406 -3.11165 -0.00783 0.02242 3.12624 3.08432 -0.05747 -0.00082 3.14057 -3.08889 0.05671 -0.00473 3.14088 0.00572 -3.13993 -3.13567 0.00186 0.00521 3.14095 -3.14042 -0.00468 3.13756 -0.00525 0.00004 3.14042 3.14011 -0.00027 0.00439 -3.13599 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0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00021 0.00023 -0.00035 -0.00034 -0.00004 0.00001 0.00011 0.00011 0.00011 0.00004 0.00004 0.00004 -0.00001 0.00001 0.00005 0.00007 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00010 0.00011 0.00009 0.00010 0.00011 0.00009 0.00009 0.00010 0.00009 -0.00000 0.00002 -0.00000 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 3.34318 3.33921 2.66788 2.74108 2.70917 2.73045 2.61153 2.63953 2.57576 2.74800 2.54163 2.49629 2.50639 2.57531 2.91416 2.90161 2.87431 2.85315 2.07062 2.05495 2.05644 2.06780 2.05984 2.64912 2.64128 2.06385 2.06556 2.06527 2.62401 2.62741 2.04381 2.63176 2.04450 2.62991 2.04386 2.03799 2.03861 2.62423 2.62953 2.63448 2.04622 2.63030 2.04670 2.62800 2.04527 2.63147 2.04523 1.86464 1.89187 2.07479 2.13444 1.90999 2.23186 1.79075 1.79089 1.85353 1.88456 1.94208 1.88127 1.93610 1.96171 1.75778 1.91215 1.89487 2.02316 1.92495 1.93953 1.96809 1.88605 1.90024 1.91132 1.89113 1.90635 1.81051 1.90989 1.89552 1.94258 1.97789 1.92302 2.17002 2.07731 2.03387 1.93014 1.91184 1.92939 1.88945 1.90443 1.89784 2.13049 2.02008 2.13256 2.14220 2.06658 2.07439 2.08212 2.11230 2.08876 2.07337 2.09749 2.11230 2.01923 2.16134 2.10205 1.92765 2.14151 2.21400 2.00536 2.12442 2.15338 2.06545 2.09610 2.12026 2.08414 2.09094 2.10811 2.08337 2.09360 2.10621 2.07603 2.10075 2.10640 2.07675 2.10109 2.10532 2.07958 2.07780 2.12580 -0.49754 -2.51143 1.61113 0.65710 2.79750 -1.36471 0.11192 2.12805 -2.00060 0.29103 -1.78358 2.39975 2.89294 -0.28478 1.97185 -1.22538 -3.03940 -0.01462 1.49370 -2.67440 -0.60573 -1.50819 0.60689 2.67556 0.01657 -3.13322 3.03302 -0.11677 0.00841 -3.12539 -0.01057 3.13964 0.00105 3.13471 -1.20567 2.97687 0.89898 3.08192 0.98127 -1.09662 0.94305 -1.15760 3.04770 -2.97087 0.24081 -0.91142 2.30027 1.19620 -1.87530 -0.56628 1.48571 -2.61851 -2.62721 -0.57522 1.60375 1.43298 -2.79822 -0.61925 1.10697 -3.09511 -1.00411 3.08056 -1.12152 0.96947 -0.98690 1.09420 -3.09799 0.03466 -3.09548 3.10775 -0.02239 3.09440 -0.03961 0.01750 -3.11651 -3.11816 0.01893 0.01266 -3.13344 -0.00289 -3.13703 3.13109 -0.00305 3.10989 0.00310 -0.02727 -3.13405 -3.11167 -0.00784 0.02240 3.12623 3.08432 -0.05747 -0.00083 3.14057 -3.08889 0.05672 -0.00472 3.14089 0.00572 -3.13993 -3.13567 0.00186 0.00521 3.14096 -3.14043 -0.00468 3.13757 -0.00524 0.00005 3.14042 3.14010 -0.00027 0.00437 -3.13601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000919 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.130839e-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 1.7691 1.767 1.4118 1.4505 1.4336 1.4449 1.382 1.3968 1.363 1.4542 1.345 1.321 1.3263 1.3628 1.5421 1.5355 1.521 1.5098 1.0957 1.0874 1.0882 1.0942 1.09 1.4019 1.3977 1.0921 1.093 1.0929 1.3886 1.3904 1.0815 1.3927 1.0819 1.3917 1.0816 1.0785 1.0788 1.3887 1.3915 1.3941 1.0828 1.3919 1.0831 1.3907 1.0823 1.3925 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 26 106.8365 108.3958 118.8774 122.294 109.4337 127.8766 102.6028 102.6102 106.1996 107.9774 111.2731 107.7886 110.9296 112.3983 100.7132 109.5577 108.5675 115.9188 110.2915 111.127 112.7634 108.0625 108.876 109.5107 108.3538 109.2256 103.7351 109.4283 108.6048 111.3019 113.3248 110.1811 124.3341 119.0206 116.5318 110.5894 109.5403 110.5457 108.2577 109.116 108.7381 122.0688 115.7415 122.1867 122.7391 118.4059 118.8536 119.2965 121.0261 119.6769 118.7955 120.1777 121.0254 115.6939 123.8349 120.4387 110.4465 122.699 126.8525 114.8986 121.7204 123.3793 118.3402 120.0989 121.4816 119.4126 119.8016 120.7858 119.3681 119.9545 120.6769 118.9476 120.3641 120.6879 118.9893 120.3838 120.626 119.1513 119.0492 121.7995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.5064 -143.8937 92.3109 37.6481 160.284 -78.1932 6.4131 121.9284 -114.6255 16.674 -102.1923 137.4948 165.7412 -16.3298 112.9988 -70.1895 -174.1423 -0.8386 85.5765 -153.2377 -34.7123 -86.4155 34.7703 153.2957 0.9497 -179.5205 173.776 -6.6941 0.4827 -179.0715 -0.6054 179.889 0.0596 179.6055 -69.0855 170.556 51.5026 176.5751 56.2166 -62.8368 54.0275 -66.331 174.6156 -170.2183 13.7963 -52.2204 131.7942 68.5368 -107.4486 -32.4445 85.1257 -150.0286 -150.5267 -32.9565 91.8892 82.1041 -160.3257 -35.48 63.4257 -177.3357 -57.5308 176.5036 -64.2578 55.5471 -56.5439 62.6947 -177.5004 1.9844 -177.3592 178.0607 -1.2828 177.2977 -2.268 1.0025 -178.5632 -178.6574 1.0846 0.725 -179.5329 -0.1658 -179.7387 179.398 -0.1748 178.1822 0.1774 -1.5634 -179.5682 -178.2843 -0.4489 1.2848 179.1202 176.7183 -3.2928 -0.0472 179.9417 -176.9802 3.2495 -0.2708 179.9589 0.328 -179.9045 -179.6607 0.1067 0.2985 179.9632 -179.9329 -0.2682 179.769 -0.3006 0.0024 179.9327 179.9152 -0.0152 0.2513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2724.3712179513 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 -0.0522451687 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.685615 0.000000 4.601506 10.174844 0.000000 3.063806 11.105200 2.275467 0.000000 5.018811 5.911682 6.367164 6.431446 0.000000 4.255833 10.712069 2.961398 3.712348 6.228584 0.000000 5.568274 10.880306 3.158699 4.545303 7.021325 1.363037 0.000000 5.535675 9.965222 4.684310 5.703670 5.968363 2.194179 2.262306 0.000000 3.215869 10.270613 1.411779 1.433636 5.729915 2.495615 3.289406 4.369772 0.000000 5.069617 10.351300 1.450523 2.333419 6.838603 4.369854 4.587774 6.101541 2.298565 0.000000 3.443998 11.201496 2.390629 2.405045 6.439270 1.454179 2.467881 3.604742 1.542106 3.563133 0.000000 4.433742 11.378622 2.288619 1.444897 7.278598 4.628735 5.137445 6.624306 2.334621 1.521019 3.426144 0.000000 2.780035 8.960336 2.433874 2.446561 4.196226 2.968555 3.885952 4.194968 1.535465 3.137248 2.557390 3.394066 0.000000 6.545461 10.990356 2.418639 3.674699 8.095728 5.259193 5.114919 6.906501 3.614146 1.509819 4.607775 2.569165 4.538258 0.000000 1.769140 9.052108 3.758802 3.047879 3.628730 3.709143 4.859430 4.693086 2.598260 4.321107 3.264189 4.229783 1.401858 5.793418 0.000000 4.043875 7.760104 2.744295 3.591307 3.689486 3.473315 4.023317 4.135734 2.528540 3.413892 3.523921 4.179232 1.397707 4.585097 2.381025 0.000000 2.681756 8.055272 4.868275 4.378188 2.349089 4.683335 5.757949 5.125545 3.874392 5.380740 4.522638 5.451237 2.442771 6.815003 1.388568 2.767026 0.000000 4.543730 6.547009 4.128703 4.783498 2.447114 4.496987 5.061719 4.611143 3.832207 4.678664 4.718809 5.417506 2.447172 5.812250 2.777211 1.390364 2.416635 0.000000 3.992616 6.729483 5.008600 5.090708 1.381962 5.011907 5.839022 5.084100 4.350347 5.520932 5.120069 5.947920 2.816964 6.815578 2.400038 2.394574 1.392667 1.391688 0.000000 4.257620 10.157314 3.988203 4.581200 5.541263 1.344975 2.210595 1.326323 3.351916 5.361660 2.514997 5.651360 3.220934 6.359457 3.598469 3.551643 4.238506 4.197858 4.501872 0.000000 6.145772 10.422595 4.201028 5.610145 6.830498 2.094892 1.320977 1.362795 4.260607 5.631728 3.495969 6.289112 4.459545 6.176004 5.284892 4.335948 5.918593 5.074936 5.820888 2.098943 0.000000 6.300553 4.516234 6.963068 7.341611 1.396771 7.066301 7.661806 6.630123 6.571156 7.352133 7.381455 8.006380 5.073247 8.453525 4.782517 4.235370 3.622637 2.852272 2.392739 6.414167 7.378709 0.000000 7.274850 4.024616 7.768987 8.364218 2.391856 7.528915 7.996092 6.684946 7.439767 8.313164 8.076088 9.063790 5.983926 9.334930 5.759950 5.050847 4.621405 3.685403 3.395720 6.720738 7.488682 1.388687 0.000000 6.827363 4.023211 7.136218 7.514540 2.415908 7.774539 8.318315 7.592634 6.892306 7.260930 7.928544 7.966338 5.461036 8.269058 5.298581 4.564104 4.265471 3.298031 3.091090 7.316943 8.178395 1.391489 2.425475 0.000000 8.572496 2.729553 8.657828 9.433791 3.668093 8.618336 8.941467 7.703133 8.495935 9.117012 9.204786 9.997634 7.087384 10.000185 6.998810 6.012217 5.907371 4.677027 4.615569 7.866646 8.389612 2.402805 1.394104 2.800132 0.000000 8.191856 2.729666 8.087209 8.682290 3.682068 8.828774 9.225489 8.499642 8.014163 8.160396 9.069916 9.006510 6.645581 9.004278 6.619370 5.602751 5.629527 4.372217 4.392156 8.378051 9.006390 2.402773 2.799463 1.391897 2.431869 0.000000 8.954707 1.767036 8.783443 9.556043 4.144799 9.194553 9.496565 8.532134 8.732835 9.029705 9.635978 9.952697 7.354973 9.831224 7.346946 6.231170 6.307075 4.942039 4.995237 8.605160 9.087378 2.749200 2.398803 2.398998 1.390677 1.392514 0.000000 5.048871 9.440804 2.077693 2.768721 6.145325 4.843088 5.143951 6.346725 2.684616 1.095723 4.149373 2.161033 2.964883 2.161650 4.065275 2.984682 4.914456 4.059870 4.904194 5.629577 6.024935 6.556894 7.584219 6.331513 8.329402 7.198409 8.138599 0.000000 2.745169 11.576736 3.324120 2.617050 6.414468 2.068270 3.297240 3.947957 2.163502 4.328116 1.087433 3.891799 2.845974 5.492958 3.064552 4.024835 4.314545 5.054305 5.163553 2.691092 4.140699 7.506234 8.228205 8.130541 9.448045 9.358089 9.938811 4.826321 0.000000 4.272342 12.079183 2.555007 2.652943 7.488576 2.079130 2.619316 4.245689 2.149224 3.596881 1.088220 3.349894 3.478778 4.369756 4.266013 4.377790 5.566723 5.656500 6.150902 3.326849 3.842606 8.388750 9.084443 8.871361 10.170833 9.974871 10.559753 4.413291 1.773717 0.000000 5.082295 12.374968 2.758954 2.082515 8.273640 4.867115 5.247682 6.973714 2.936304 2.172578 3.623335 1.094230 4.243175 2.684889 5.086256 5.060685 6.378040 6.362551 6.921937 6.029606 6.500008 9.023444 10.035799 9.025099 10.976541 10.052766 10.965487 3.058088 4.102343 3.211057 0.000000 4.642447 11.446433 3.231592 2.069014 7.421054 5.584954 6.170564 7.525439 3.167065 2.194207 4.356788 1.090020 3.911503 3.124246 4.531608 4.672109 5.637364 5.759196 6.166918 6.508903 7.278528 8.130010 9.289961 7.947301 10.196500 8.981953 10.038898 2.413245 4.672950 4.362588 1.791212 0.000000 7.085262 10.380525 2.706479 4.423985 7.989388 5.391847 5.051547 6.755093 4.053868 2.152225 5.019944 3.500842 4.763573 1.092140 6.099945 4.491552 6.985962 5.619152 6.773240 6.399223 5.956119 8.189283 8.965392 7.984360 9.517053 8.590044 9.327305 2.485250 5.989330 4.874446 3.718877 4.058505 0.000000 7.073736 11.327767 3.363995 4.178605 8.630777 6.266252 6.193457 7.948105 4.402068 2.139687 5.499502 2.856806 5.243780 1.093048 6.397027 5.310665 7.378380 6.450652 7.394446 7.348898 7.257714 8.946725 9.909496 8.611785 10.523555 9.302352 10.227258 2.508840 6.298110 5.254135 2.951025 3.048014 1.770738 0.000000 6.818062 11.907733 2.659521 3.851717 8.815373 5.150935 4.893118 6.905230 3.816690 2.152248 4.480279 2.806988 5.001174 1.092895 6.250480 5.202732 7.385131 6.513315 7.490953 6.374602 6.052541 9.254729 10.086131 9.177204 10.802845 9.950845 10.723456 3.068918 5.383420 3.995397 2.499469 3.530241 1.780155 1.776704 0.000000 4.911721 7.905818 2.324988 3.830731 4.572722 3.510925 3.696254 4.193077 2.686141 3.021408 3.665749 4.115098 2.135779 3.915683 3.362617 1.081535 3.848488 2.134045 3.371233 3.822992 4.065476 4.893697 5.587843 5.101179 6.381080 5.952086 6.524637 2.681295 4.406325 4.325998 4.897167 4.714090 3.634794 4.714328 4.535544 0.000000 2.795279 8.412523 5.849887 5.083545 2.546038 5.474929 6.630572 5.831296 4.752011 6.318775 5.272489 6.223865 3.423293 7.784607 2.155755 3.848904 1.081900 3.393173 2.145231 4.921623 6.747716 3.918336 4.881083 4.613038 6.203479 5.992431 6.650604 5.857770 4.875156 6.310833 7.128451 6.317309 8.012423 8.302125 8.337083 4.930340 0.000000 5.625053 5.652138 4.716793 5.682348 2.727698 5.173497 5.512269 4.997889 4.676250 5.218928 5.553145 6.157789 3.419160 6.158428 3.858642 2.148194 3.402003 1.081565 2.158285 4.846040 5.374500 2.579797 3.193068 2.909645 3.946524 3.714411 4.147203 4.538355 5.991891 6.433170 7.088421 6.498582 5.781927 6.779289 6.910207 2.456002 4.292596 0.000000 3.563631 10.094215 4.483504 4.604488 5.032959 2.130544 3.237037 2.153593 3.554525 5.735389 2.833122 5.842520 3.145072 6.901617 3.080083 3.667198 3.593351 4.114597 4.075896 1.078455 3.156676 6.069274 6.434565 7.042449 7.684136 8.196863 8.460745 5.899653 2.618970 3.779740 6.306720 6.582499 7.029086 7.819937 6.990607 4.213617 4.107131 4.889167 0.000000 7.212213 10.593000 4.910486 6.534142 7.535203 3.135158 2.099352 2.153765 5.181012 6.288289 4.484856 7.079531 5.392107 6.629992 6.280491 5.091803 6.843863 5.753557 6.602903 3.140491 1.078788 7.935050 7.909829 8.715578 8.680319 9.416289 9.385865 6.682283 5.183443 4.705002 7.242148 8.084684 6.271384 7.717125 6.469902 4.669533 7.691679 5.880527 4.169751 0.000000 7.165337 4.888314 7.896036 8.469924 2.606788 7.240404 7.728543 6.170295 7.472881 8.602442 7.908611 9.296096 6.045563 9.664478 5.747165 5.221419 4.622996 3.938652 3.548658 6.284044 7.101158 2.143733 1.082811 3.400325 2.158998 3.882128 3.388524 7.979599 7.994592 8.935697 10.218480 9.608917 9.321164 10.325073 10.328019 5.799193 4.812216 3.593641 5.951794 7.518293 0.000000 6.341886 4.885579 6.761588 6.923748 2.647253 7.687501 8.309831 7.810005 6.481863 6.714535 7.642626 7.309956 5.099231 7.764742 4.902962 4.360959 3.975029 3.278837 3.019266 7.369136 8.339617 2.148089 3.401175 1.083068 3.883091 2.156079 3.388445 5.736461 7.818286 8.551445 8.391902 7.174897 7.585761 8.011446 8.705044 4.946263 4.321597 3.142178 7.065683 8.956789 4.284663 0.000000 9.389558 2.869917 9.408156 10.288157 4.542718 9.160827 9.402318 8.018099 9.273364 9.956047 9.873060 10.877616 7.898382 10.792387 7.831643 6.805677 6.753740 5.510534 5.485429 8.331245 8.719793 3.387606 2.154150 3.882427 1.082313 3.411075 2.154466 9.216324 10.125382 10.831160 11.825681 11.135488 10.255827 11.363245 11.554939 7.116572 7.028235 4.748921 8.185319 8.911022 2.495425 4.965401 0.000000 8.769969 2.868239 8.466015 9.045412 4.563615 9.511984 9.879340 9.336777 8.484150 8.363444 9.652980 9.223085 7.189911 9.114076 7.226896 6.159892 6.321816 5.051280 5.152675 9.173838 9.750942 3.388223 3.881727 2.152349 3.410342 1.082288 2.155453 7.343508 9.979453 10.507256 10.273921 9.102279 8.692509 9.293277 10.115215 6.429091 6.697669 4.408349 9.024959 10.150704 4.964413 2.491891 4.301860 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587482 0.0778569 0.0770917 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= 1.53D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.33D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96691635324 -2044.96691635 1 2.038162291504e+03 -1.025682066604e+04 3.449363394366e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13659 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= 740000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.15D+02 7.18D+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= 5.25D+01 9.20D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 3.84D-01 4.29D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.73D-03 2.74D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.05D-06 2.30D-04. 125 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.36D-08 9.87D-06. 64 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.25D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.79D-14 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.499 20.418 350.711 48.060 -11.708 372.389 453.547 22.649 372.917 54.200 -15.202 405.492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91013.500S Fri Jul 16 02:49:59 2021 1.80222116e-01 2.03542207e+00 4.47661248e-01 4.42498554e+02 2.04182872e+01 3.50711323e+02 4.80595427e+01 -1.17076737e+01 3.72388941e+02 -0.0024 -0.0005 0.0009 2.5437 5.4635 8.4155 12.1752 21.4951 26.4242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9033 21.2080 26.2741 29.7457 40.4134 51.1808 77.8051 82.7563 93.4989 115.9775 125.9970 171.0086 176.7246 185.0326 189.3552 227.3113 235.5426 257.7351 267.5312 287.9539 317.2296 336.9238 364.0355 372.4151 401.1435 417.6742 426.5008 429.5095 463.8905 472.3989 474.8455 517.9309 552.2266 570.5236 611.5539 621.3650 634.8987 646.4834 663.6601 677.1043 689.3457 699.0152 735.2126 738.7911 746.8920 772.3710 822.2665 824.8640 839.1843 859.1041 863.2957 875.2463 890.1799 906.6289 909.1176 913.7214 921.2762 952.1833 964.2201 966.8083 978.1279 982.1627 992.7627 1021.7341 1026.0786 1027.4457 1043.9984 1082.9321 1086.9468 1092.5314 1123.3852 1127.8771 1154.4546 1156.7687 1163.4687 1179.3292 1183.9909 1200.2753 1209.4656 1239.7051 1240.7865 1258.7611 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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 16-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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF152 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2724.3712179513 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 -0.0522451687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.685615 0.000000 4.601506 10.174844 0.000000 3.063806 11.105200 2.275467 0.000000 5.018811 5.911682 6.367164 6.431446 0.000000 4.255833 10.712069 2.961398 3.712348 6.228584 0.000000 5.568274 10.880306 3.158699 4.545303 7.021325 1.363037 0.000000 5.535675 9.965222 4.684310 5.703670 5.968363 2.194179 2.262306 0.000000 3.215869 10.270613 1.411779 1.433636 5.729915 2.495615 3.289406 4.369772 0.000000 5.069617 10.351300 1.450523 2.333419 6.838603 4.369854 4.587774 6.101541 2.298565 0.000000 3.443998 11.201496 2.390629 2.405045 6.439270 1.454179 2.467881 3.604742 1.542106 3.563133 0.000000 4.433742 11.378622 2.288619 1.444897 7.278598 4.628735 5.137445 6.624306 2.334621 1.521019 3.426144 0.000000 2.780035 8.960336 2.433874 2.446561 4.196226 2.968555 3.885952 4.194968 1.535465 3.137248 2.557390 3.394066 0.000000 6.545461 10.990356 2.418639 3.674699 8.095728 5.259193 5.114919 6.906501 3.614146 1.509819 4.607775 2.569165 4.538258 0.000000 1.769140 9.052108 3.758802 3.047879 3.628730 3.709143 4.859430 4.693086 2.598260 4.321107 3.264189 4.229783 1.401858 5.793418 0.000000 4.043875 7.760104 2.744295 3.591307 3.689486 3.473315 4.023317 4.135734 2.528540 3.413892 3.523921 4.179232 1.397707 4.585097 2.381025 0.000000 2.681756 8.055272 4.868275 4.378188 2.349089 4.683335 5.757949 5.125545 3.874392 5.380740 4.522638 5.451237 2.442771 6.815003 1.388568 2.767026 0.000000 4.543730 6.547009 4.128703 4.783498 2.447114 4.496987 5.061719 4.611143 3.832207 4.678664 4.718809 5.417506 2.447172 5.812250 2.777211 1.390364 2.416635 0.000000 3.992616 6.729483 5.008600 5.090708 1.381962 5.011907 5.839022 5.084100 4.350347 5.520932 5.120069 5.947920 2.816964 6.815578 2.400038 2.394574 1.392667 1.391688 0.000000 4.257620 10.157314 3.988203 4.581200 5.541263 1.344975 2.210595 1.326323 3.351916 5.361660 2.514997 5.651360 3.220934 6.359457 3.598469 3.551643 4.238506 4.197858 4.501872 0.000000 6.145772 10.422595 4.201028 5.610145 6.830498 2.094892 1.320977 1.362795 4.260607 5.631728 3.495969 6.289112 4.459545 6.176004 5.284892 4.335948 5.918593 5.074936 5.820888 2.098943 0.000000 6.300553 4.516234 6.963068 7.341611 1.396771 7.066301 7.661806 6.630123 6.571156 7.352133 7.381455 8.006380 5.073247 8.453525 4.782517 4.235370 3.622637 2.852272 2.392739 6.414167 7.378709 0.000000 7.274850 4.024616 7.768987 8.364218 2.391856 7.528915 7.996092 6.684946 7.439767 8.313164 8.076088 9.063790 5.983926 9.334930 5.759950 5.050847 4.621405 3.685403 3.395720 6.720738 7.488682 1.388687 0.000000 6.827363 4.023211 7.136218 7.514540 2.415908 7.774539 8.318315 7.592634 6.892306 7.260930 7.928544 7.966338 5.461036 8.269058 5.298581 4.564104 4.265471 3.298031 3.091090 7.316943 8.178395 1.391489 2.425475 0.000000 8.572496 2.729553 8.657828 9.433791 3.668093 8.618336 8.941467 7.703133 8.495935 9.117012 9.204786 9.997634 7.087384 10.000185 6.998810 6.012217 5.907371 4.677027 4.615569 7.866646 8.389612 2.402805 1.394104 2.800132 0.000000 8.191856 2.729666 8.087209 8.682290 3.682068 8.828774 9.225489 8.499642 8.014163 8.160396 9.069916 9.006510 6.645581 9.004278 6.619370 5.602751 5.629527 4.372217 4.392156 8.378051 9.006390 2.402773 2.799463 1.391897 2.431869 0.000000 8.954707 1.767036 8.783443 9.556043 4.144799 9.194553 9.496565 8.532134 8.732835 9.029705 9.635978 9.952697 7.354973 9.831224 7.346946 6.231170 6.307075 4.942039 4.995237 8.605160 9.087378 2.749200 2.398803 2.398998 1.390677 1.392514 0.000000 5.048871 9.440804 2.077693 2.768721 6.145325 4.843088 5.143951 6.346725 2.684616 1.095723 4.149373 2.161033 2.964883 2.161650 4.065275 2.984682 4.914456 4.059870 4.904194 5.629577 6.024935 6.556894 7.584219 6.331513 8.329402 7.198409 8.138599 0.000000 2.745169 11.576736 3.324120 2.617050 6.414468 2.068270 3.297240 3.947957 2.163502 4.328116 1.087433 3.891799 2.845974 5.492958 3.064552 4.024835 4.314545 5.054305 5.163553 2.691092 4.140699 7.506234 8.228205 8.130541 9.448045 9.358089 9.938811 4.826321 0.000000 4.272342 12.079183 2.555007 2.652943 7.488576 2.079130 2.619316 4.245689 2.149224 3.596881 1.088220 3.349894 3.478778 4.369756 4.266013 4.377790 5.566723 5.656500 6.150902 3.326849 3.842606 8.388750 9.084443 8.871361 10.170833 9.974871 10.559753 4.413291 1.773717 0.000000 5.082295 12.374968 2.758954 2.082515 8.273640 4.867115 5.247682 6.973714 2.936304 2.172578 3.623335 1.094230 4.243175 2.684889 5.086256 5.060685 6.378040 6.362551 6.921937 6.029606 6.500008 9.023444 10.035799 9.025099 10.976541 10.052766 10.965487 3.058088 4.102343 3.211057 0.000000 4.642447 11.446433 3.231592 2.069014 7.421054 5.584954 6.170564 7.525439 3.167065 2.194207 4.356788 1.090020 3.911503 3.124246 4.531608 4.672109 5.637364 5.759196 6.166918 6.508903 7.278528 8.130010 9.289961 7.947301 10.196500 8.981953 10.038898 2.413245 4.672950 4.362588 1.791212 0.000000 7.085262 10.380525 2.706479 4.423985 7.989388 5.391847 5.051547 6.755093 4.053868 2.152225 5.019944 3.500842 4.763573 1.092140 6.099945 4.491552 6.985962 5.619152 6.773240 6.399223 5.956119 8.189283 8.965392 7.984360 9.517053 8.590044 9.327305 2.485250 5.989330 4.874446 3.718877 4.058505 0.000000 7.073736 11.327767 3.363995 4.178605 8.630777 6.266252 6.193457 7.948105 4.402068 2.139687 5.499502 2.856806 5.243780 1.093048 6.397027 5.310665 7.378380 6.450652 7.394446 7.348898 7.257714 8.946725 9.909496 8.611785 10.523555 9.302352 10.227258 2.508840 6.298110 5.254135 2.951025 3.048014 1.770738 0.000000 6.818062 11.907733 2.659521 3.851717 8.815373 5.150935 4.893118 6.905230 3.816690 2.152248 4.480279 2.806988 5.001174 1.092895 6.250480 5.202732 7.385131 6.513315 7.490953 6.374602 6.052541 9.254729 10.086131 9.177204 10.802845 9.950845 10.723456 3.068918 5.383420 3.995397 2.499469 3.530241 1.780155 1.776704 0.000000 4.911721 7.905818 2.324988 3.830731 4.572722 3.510925 3.696254 4.193077 2.686141 3.021408 3.665749 4.115098 2.135779 3.915683 3.362617 1.081535 3.848488 2.134045 3.371233 3.822992 4.065476 4.893697 5.587843 5.101179 6.381080 5.952086 6.524637 2.681295 4.406325 4.325998 4.897167 4.714090 3.634794 4.714328 4.535544 0.000000 2.795279 8.412523 5.849887 5.083545 2.546038 5.474929 6.630572 5.831296 4.752011 6.318775 5.272489 6.223865 3.423293 7.784607 2.155755 3.848904 1.081900 3.393173 2.145231 4.921623 6.747716 3.918336 4.881083 4.613038 6.203479 5.992431 6.650604 5.857770 4.875156 6.310833 7.128451 6.317309 8.012423 8.302125 8.337083 4.930340 0.000000 5.625053 5.652138 4.716793 5.682348 2.727698 5.173497 5.512269 4.997889 4.676250 5.218928 5.553145 6.157789 3.419160 6.158428 3.858642 2.148194 3.402003 1.081565 2.158285 4.846040 5.374500 2.579797 3.193068 2.909645 3.946524 3.714411 4.147203 4.538355 5.991891 6.433170 7.088421 6.498582 5.781927 6.779289 6.910207 2.456002 4.292596 0.000000 3.563631 10.094215 4.483504 4.604488 5.032959 2.130544 3.237037 2.153593 3.554525 5.735389 2.833122 5.842520 3.145072 6.901617 3.080083 3.667198 3.593351 4.114597 4.075896 1.078455 3.156676 6.069274 6.434565 7.042449 7.684136 8.196863 8.460745 5.899653 2.618970 3.779740 6.306720 6.582499 7.029086 7.819937 6.990607 4.213617 4.107131 4.889167 0.000000 7.212213 10.593000 4.910486 6.534142 7.535203 3.135158 2.099352 2.153765 5.181012 6.288289 4.484856 7.079531 5.392107 6.629992 6.280491 5.091803 6.843863 5.753557 6.602903 3.140491 1.078788 7.935050 7.909829 8.715578 8.680319 9.416289 9.385865 6.682283 5.183443 4.705002 7.242148 8.084684 6.271384 7.717125 6.469902 4.669533 7.691679 5.880527 4.169751 0.000000 7.165337 4.888314 7.896036 8.469924 2.606788 7.240404 7.728543 6.170295 7.472881 8.602442 7.908611 9.296096 6.045563 9.664478 5.747165 5.221419 4.622996 3.938652 3.548658 6.284044 7.101158 2.143733 1.082811 3.400325 2.158998 3.882128 3.388524 7.979599 7.994592 8.935697 10.218480 9.608917 9.321164 10.325073 10.328019 5.799193 4.812216 3.593641 5.951794 7.518293 0.000000 6.341886 4.885579 6.761588 6.923748 2.647253 7.687501 8.309831 7.810005 6.481863 6.714535 7.642626 7.309956 5.099231 7.764742 4.902962 4.360959 3.975029 3.278837 3.019266 7.369136 8.339617 2.148089 3.401175 1.083068 3.883091 2.156079 3.388445 5.736461 7.818286 8.551445 8.391902 7.174897 7.585761 8.011446 8.705044 4.946263 4.321597 3.142178 7.065683 8.956789 4.284663 0.000000 9.389558 2.869917 9.408156 10.288157 4.542718 9.160827 9.402318 8.018099 9.273364 9.956047 9.873060 10.877616 7.898382 10.792387 7.831643 6.805677 6.753740 5.510534 5.485429 8.331245 8.719793 3.387606 2.154150 3.882427 1.082313 3.411075 2.154466 9.216324 10.125382 10.831160 11.825681 11.135488 10.255827 11.363245 11.554939 7.116572 7.028235 4.748921 8.185319 8.911022 2.495425 4.965401 0.000000 8.769969 2.868239 8.466015 9.045412 4.563615 9.511984 9.879340 9.336777 8.484150 8.363444 9.652980 9.223085 7.189911 9.114076 7.226896 6.159892 6.321816 5.051280 5.152675 9.173838 9.750942 3.388223 3.881727 2.152349 3.410342 1.082288 2.155453 7.343508 9.979453 10.507256 10.273921 9.102279 8.692509 9.293277 10.115215 6.429091 6.697669 4.408349 9.024959 10.150704 4.964413 2.491891 4.301860 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587482 0.0778569 0.0770917 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= 1.53D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.33D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96691635319 -2044.96691635290 0.000000000285 -2044.96691635 2 2.038162292168e+03 -1.025682066448e+04 3.449363392146e+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. PT1336.900S Fri Jul 16 02:51:33 2021 GINC-CIBELES09 PAULAPLA 16-Jul-2021 0 Wavefunction difenoconazole_RS CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9669164 RMSD=6.195e-09 Dipole=0.5302172,1.8749834,-0.7610079 Quadrupole=0.2799895,-3.2251813,2.9451918,10.604284,-7.315359,-6.3608966 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0968254614 1.1781943973 3.1636987251 0 -6.6385502093 0.5501545028 -2.9584851606 0 3.3457789799 -0.0474785417 -1.0920848534 0 3.8358408982 1.3366571879 0.6462352469 0 -2.5233332006 0.6181849538 1.2851393983 0 2.97624659 -2.2701387323 0.8296603763 0 3.2469134745 -3.0844635497 -0.2293415962 0 1.4361316648 -3.8312735275 0.9026347198 0 3.0996255074 0.1615740784 0.2822603866 0 3.608637418 1.2546513541 -1.6746478626 0 3.6977010405 -1.0286125164 1.0593408062 0 4.399397893 1.9115315241 -0.5536187305 0 1.6004420671 0.3462772093 0.5579144891 0 4.3388010692 1.0839862026 -2.9851008254 0 1.0677689769 0.7632287763 1.7857644781 0 0.6809624545 0.007322969 -0.4387057955 0 -0.3000486438 0.8641492376 2.0025847496 0 -0.6943699584 0.0914961894 -0.2529951631 0 -1.1793535571 0.5278407673 0.976309803 0 1.890412117 -2.7264907811 1.4790172339 0 2.3019788855 -4.0027808221 -0.1356835292 0 -3.4571849162 0.5940811645 0.2467228847 0 -4.3096994549 -0.4980288841 0.1520291436 0 -3.5631696893 1.6761222518 -0.6217220417 0 -5.2956290078 -0.5135088832 -0.8334804499 0 -4.5412735304 1.6634014356 -1.6119388247 0 -5.3947951315 0.5669392647 -1.7034124933 0 2.6533385218 1.7714824791 -1.8192122578 0 3.672014079 -0.8160046946 2.1254783403 0 4.731286943 -1.1586570196 0.7446810767 0 5.461907075 1.6572081429 -0.6147257573 0 4.2734328205 2.9934928403 -0.513173097 0 3.7150480866 0.550642111 -3.7056875038 0 4.5786084464 2.0661287496 -3.4006035324 0 5.2685412936 0.529026987 -2.8366983262 0 1.0587655887 -0.3410417212 -1.3903492796 0 -0.6906475254 1.1952562246 2.9556373534 0 -1.3688206301 -0.1855629958 -1.0518305413 0 1.4830050521 -2.2363196299 2.3489700079 0 2.2385561582 -4.8244248686 -0.8318596264 0 -4.2023188197 -1.3259413828 0.8416012112 0 -2.8855119589 2.5154605404 -0.5251425109 0 -5.9693316685 -1.3561281697 -0.9201871978 0 -4.6387266033 2.4965393338 -2.2958483913 Gaussian 16 16-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF152 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2724.3712179513 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 -0.0522451687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.685615 0.000000 4.601506 10.174844 0.000000 3.063806 11.105200 2.275467 0.000000 5.018811 5.911682 6.367164 6.431446 0.000000 4.255833 10.712069 2.961398 3.712348 6.228584 0.000000 5.568274 10.880306 3.158699 4.545303 7.021325 1.363037 0.000000 5.535675 9.965222 4.684310 5.703670 5.968363 2.194179 2.262306 0.000000 3.215869 10.270613 1.411779 1.433636 5.729915 2.495615 3.289406 4.369772 0.000000 5.069617 10.351300 1.450523 2.333419 6.838603 4.369854 4.587774 6.101541 2.298565 0.000000 3.443998 11.201496 2.390629 2.405045 6.439270 1.454179 2.467881 3.604742 1.542106 3.563133 0.000000 4.433742 11.378622 2.288619 1.444897 7.278598 4.628735 5.137445 6.624306 2.334621 1.521019 3.426144 0.000000 2.780035 8.960336 2.433874 2.446561 4.196226 2.968555 3.885952 4.194968 1.535465 3.137248 2.557390 3.394066 0.000000 6.545461 10.990356 2.418639 3.674699 8.095728 5.259193 5.114919 6.906501 3.614146 1.509819 4.607775 2.569165 4.538258 0.000000 1.769140 9.052108 3.758802 3.047879 3.628730 3.709143 4.859430 4.693086 2.598260 4.321107 3.264189 4.229783 1.401858 5.793418 0.000000 4.043875 7.760104 2.744295 3.591307 3.689486 3.473315 4.023317 4.135734 2.528540 3.413892 3.523921 4.179232 1.397707 4.585097 2.381025 0.000000 2.681756 8.055272 4.868275 4.378188 2.349089 4.683335 5.757949 5.125545 3.874392 5.380740 4.522638 5.451237 2.442771 6.815003 1.388568 2.767026 0.000000 4.543730 6.547009 4.128703 4.783498 2.447114 4.496987 5.061719 4.611143 3.832207 4.678664 4.718809 5.417506 2.447172 5.812250 2.777211 1.390364 2.416635 0.000000 3.992616 6.729483 5.008600 5.090708 1.381962 5.011907 5.839022 5.084100 4.350347 5.520932 5.120069 5.947920 2.816964 6.815578 2.400038 2.394574 1.392667 1.391688 0.000000 4.257620 10.157314 3.988203 4.581200 5.541263 1.344975 2.210595 1.326323 3.351916 5.361660 2.514997 5.651360 3.220934 6.359457 3.598469 3.551643 4.238506 4.197858 4.501872 0.000000 6.145772 10.422595 4.201028 5.610145 6.830498 2.094892 1.320977 1.362795 4.260607 5.631728 3.495969 6.289112 4.459545 6.176004 5.284892 4.335948 5.918593 5.074936 5.820888 2.098943 0.000000 6.300553 4.516234 6.963068 7.341611 1.396771 7.066301 7.661806 6.630123 6.571156 7.352133 7.381455 8.006380 5.073247 8.453525 4.782517 4.235370 3.622637 2.852272 2.392739 6.414167 7.378709 0.000000 7.274850 4.024616 7.768987 8.364218 2.391856 7.528915 7.996092 6.684946 7.439767 8.313164 8.076088 9.063790 5.983926 9.334930 5.759950 5.050847 4.621405 3.685403 3.395720 6.720738 7.488682 1.388687 0.000000 6.827363 4.023211 7.136218 7.514540 2.415908 7.774539 8.318315 7.592634 6.892306 7.260930 7.928544 7.966338 5.461036 8.269058 5.298581 4.564104 4.265471 3.298031 3.091090 7.316943 8.178395 1.391489 2.425475 0.000000 8.572496 2.729553 8.657828 9.433791 3.668093 8.618336 8.941467 7.703133 8.495935 9.117012 9.204786 9.997634 7.087384 10.000185 6.998810 6.012217 5.907371 4.677027 4.615569 7.866646 8.389612 2.402805 1.394104 2.800132 0.000000 8.191856 2.729666 8.087209 8.682290 3.682068 8.828774 9.225489 8.499642 8.014163 8.160396 9.069916 9.006510 6.645581 9.004278 6.619370 5.602751 5.629527 4.372217 4.392156 8.378051 9.006390 2.402773 2.799463 1.391897 2.431869 0.000000 8.954707 1.767036 8.783443 9.556043 4.144799 9.194553 9.496565 8.532134 8.732835 9.029705 9.635978 9.952697 7.354973 9.831224 7.346946 6.231170 6.307075 4.942039 4.995237 8.605160 9.087378 2.749200 2.398803 2.398998 1.390677 1.392514 0.000000 5.048871 9.440804 2.077693 2.768721 6.145325 4.843088 5.143951 6.346725 2.684616 1.095723 4.149373 2.161033 2.964883 2.161650 4.065275 2.984682 4.914456 4.059870 4.904194 5.629577 6.024935 6.556894 7.584219 6.331513 8.329402 7.198409 8.138599 0.000000 2.745169 11.576736 3.324120 2.617050 6.414468 2.068270 3.297240 3.947957 2.163502 4.328116 1.087433 3.891799 2.845974 5.492958 3.064552 4.024835 4.314545 5.054305 5.163553 2.691092 4.140699 7.506234 8.228205 8.130541 9.448045 9.358089 9.938811 4.826321 0.000000 4.272342 12.079183 2.555007 2.652943 7.488576 2.079130 2.619316 4.245689 2.149224 3.596881 1.088220 3.349894 3.478778 4.369756 4.266013 4.377790 5.566723 5.656500 6.150902 3.326849 3.842606 8.388750 9.084443 8.871361 10.170833 9.974871 10.559753 4.413291 1.773717 0.000000 5.082295 12.374968 2.758954 2.082515 8.273640 4.867115 5.247682 6.973714 2.936304 2.172578 3.623335 1.094230 4.243175 2.684889 5.086256 5.060685 6.378040 6.362551 6.921937 6.029606 6.500008 9.023444 10.035799 9.025099 10.976541 10.052766 10.965487 3.058088 4.102343 3.211057 0.000000 4.642447 11.446433 3.231592 2.069014 7.421054 5.584954 6.170564 7.525439 3.167065 2.194207 4.356788 1.090020 3.911503 3.124246 4.531608 4.672109 5.637364 5.759196 6.166918 6.508903 7.278528 8.130010 9.289961 7.947301 10.196500 8.981953 10.038898 2.413245 4.672950 4.362588 1.791212 0.000000 7.085262 10.380525 2.706479 4.423985 7.989388 5.391847 5.051547 6.755093 4.053868 2.152225 5.019944 3.500842 4.763573 1.092140 6.099945 4.491552 6.985962 5.619152 6.773240 6.399223 5.956119 8.189283 8.965392 7.984360 9.517053 8.590044 9.327305 2.485250 5.989330 4.874446 3.718877 4.058505 0.000000 7.073736 11.327767 3.363995 4.178605 8.630777 6.266252 6.193457 7.948105 4.402068 2.139687 5.499502 2.856806 5.243780 1.093048 6.397027 5.310665 7.378380 6.450652 7.394446 7.348898 7.257714 8.946725 9.909496 8.611785 10.523555 9.302352 10.227258 2.508840 6.298110 5.254135 2.951025 3.048014 1.770738 0.000000 6.818062 11.907733 2.659521 3.851717 8.815373 5.150935 4.893118 6.905230 3.816690 2.152248 4.480279 2.806988 5.001174 1.092895 6.250480 5.202732 7.385131 6.513315 7.490953 6.374602 6.052541 9.254729 10.086131 9.177204 10.802845 9.950845 10.723456 3.068918 5.383420 3.995397 2.499469 3.530241 1.780155 1.776704 0.000000 4.911721 7.905818 2.324988 3.830731 4.572722 3.510925 3.696254 4.193077 2.686141 3.021408 3.665749 4.115098 2.135779 3.915683 3.362617 1.081535 3.848488 2.134045 3.371233 3.822992 4.065476 4.893697 5.587843 5.101179 6.381080 5.952086 6.524637 2.681295 4.406325 4.325998 4.897167 4.714090 3.634794 4.714328 4.535544 0.000000 2.795279 8.412523 5.849887 5.083545 2.546038 5.474929 6.630572 5.831296 4.752011 6.318775 5.272489 6.223865 3.423293 7.784607 2.155755 3.848904 1.081900 3.393173 2.145231 4.921623 6.747716 3.918336 4.881083 4.613038 6.203479 5.992431 6.650604 5.857770 4.875156 6.310833 7.128451 6.317309 8.012423 8.302125 8.337083 4.930340 0.000000 5.625053 5.652138 4.716793 5.682348 2.727698 5.173497 5.512269 4.997889 4.676250 5.218928 5.553145 6.157789 3.419160 6.158428 3.858642 2.148194 3.402003 1.081565 2.158285 4.846040 5.374500 2.579797 3.193068 2.909645 3.946524 3.714411 4.147203 4.538355 5.991891 6.433170 7.088421 6.498582 5.781927 6.779289 6.910207 2.456002 4.292596 0.000000 3.563631 10.094215 4.483504 4.604488 5.032959 2.130544 3.237037 2.153593 3.554525 5.735389 2.833122 5.842520 3.145072 6.901617 3.080083 3.667198 3.593351 4.114597 4.075896 1.078455 3.156676 6.069274 6.434565 7.042449 7.684136 8.196863 8.460745 5.899653 2.618970 3.779740 6.306720 6.582499 7.029086 7.819937 6.990607 4.213617 4.107131 4.889167 0.000000 7.212213 10.593000 4.910486 6.534142 7.535203 3.135158 2.099352 2.153765 5.181012 6.288289 4.484856 7.079531 5.392107 6.629992 6.280491 5.091803 6.843863 5.753557 6.602903 3.140491 1.078788 7.935050 7.909829 8.715578 8.680319 9.416289 9.385865 6.682283 5.183443 4.705002 7.242148 8.084684 6.271384 7.717125 6.469902 4.669533 7.691679 5.880527 4.169751 0.000000 7.165337 4.888314 7.896036 8.469924 2.606788 7.240404 7.728543 6.170295 7.472881 8.602442 7.908611 9.296096 6.045563 9.664478 5.747165 5.221419 4.622996 3.938652 3.548658 6.284044 7.101158 2.143733 1.082811 3.400325 2.158998 3.882128 3.388524 7.979599 7.994592 8.935697 10.218480 9.608917 9.321164 10.325073 10.328019 5.799193 4.812216 3.593641 5.951794 7.518293 0.000000 6.341886 4.885579 6.761588 6.923748 2.647253 7.687501 8.309831 7.810005 6.481863 6.714535 7.642626 7.309956 5.099231 7.764742 4.902962 4.360959 3.975029 3.278837 3.019266 7.369136 8.339617 2.148089 3.401175 1.083068 3.883091 2.156079 3.388445 5.736461 7.818286 8.551445 8.391902 7.174897 7.585761 8.011446 8.705044 4.946263 4.321597 3.142178 7.065683 8.956789 4.284663 0.000000 9.389558 2.869917 9.408156 10.288157 4.542718 9.160827 9.402318 8.018099 9.273364 9.956047 9.873060 10.877616 7.898382 10.792387 7.831643 6.805677 6.753740 5.510534 5.485429 8.331245 8.719793 3.387606 2.154150 3.882427 1.082313 3.411075 2.154466 9.216324 10.125382 10.831160 11.825681 11.135488 10.255827 11.363245 11.554939 7.116572 7.028235 4.748921 8.185319 8.911022 2.495425 4.965401 0.000000 8.769969 2.868239 8.466015 9.045412 4.563615 9.511984 9.879340 9.336777 8.484150 8.363444 9.652980 9.223085 7.189911 9.114076 7.226896 6.159892 6.321816 5.051280 5.152675 9.173838 9.750942 3.388223 3.881727 2.152349 3.410342 1.082288 2.155453 7.343508 9.979453 10.507256 10.273921 9.102279 8.692509 9.293277 10.115215 6.429091 6.697669 4.408349 9.024959 10.150704 4.964413 2.491891 4.301860 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587482 0.0778569 0.0770917 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= 1.53D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.33D-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= 730 730 730 730 730 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96691635319 -2044.96691635296 0.000000000229 -2044.96691635 2 2.038162292168e+03 -1.025682066448e+04 3.449363392146e+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 4.7405 261.54 0.0382 0.000 103 107 -0.16133 103 109 0.11599 105 106 0.65805 -2044.79270571 2 Singlet-A 5.0113 247.41 0.1009 0.000 101 107 0.15633 103 107 -0.10296 103 109 0.11099 104 106 -0.29325 105 107 0.51456 105 108 -0.20304 105 109 0.18639 3 Singlet-A 5.0751 244.30 0.1164 0.000 101 107 -0.14659 103 107 0.10262 103 109 -0.12472 104 106 0.20143 105 107 0.42434 105 108 0.43565 4 Singlet-A 5.2705 235.24 0.0667 0.000 101 107 -0.10525 103 106 0.12160 104 106 0.49526 104 108 0.11559 105 107 0.15686 105 108 -0.40868 5 Singlet-A 5.3920 229.94 0.0276 0.000 103 106 -0.18770 104 106 0.16995 104 107 -0.27739 105 108 0.11541 105 109 0.56730 6 Singlet-A 5.5299 224.21 0.0127 0.000 101 107 -0.16146 103 106 0.14634 103 107 -0.27642 104 106 -0.16833 104 107 -0.12468 104 108 0.49081 104 109 -0.13502 105 106 -0.15746 105 108 0.11757 7 Singlet-A 5.5886 221.85 0.1627 0.000 103 106 0.47102 104 107 -0.27321 104 109 0.13164 105 110 0.35892 8 Singlet-A 5.6077 221.10 0.0488 0.000 103 106 -0.25021 104 107 0.20194 104 109 -0.12809 104 110 -0.12106 105 110 0.57498 9 Singlet-A 5.6605 219.03 0.0183 0.000 102 106 0.60084 102 108 -0.24355 104 107 -0.20036 10 Singlet-A 5.7424 215.91 0.0338 0.000 101 106 0.27070 102 106 0.13940 103 106 0.24940 103 108 0.25690 104 107 0.39020 104 109 0.17164 105 109 0.22534 PT42102.600S Fri Jul 16 03:37:19 2021 GINC-CIBELES09 PAULAPLA 16-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9669164 RMSD=6.215e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0968254614 1.1781943973 3.1636987251 0 -6.6385502093 0.5501545028 -2.9584851606 0 3.3457789799 -0.0474785417 -1.0920848534 0 3.8358408982 1.3366571879 0.6462352469 0 -2.5233332006 0.6181849538 1.2851393983 0 2.97624659 -2.2701387323 0.8296603763 0 3.2469134745 -3.0844635497 -0.2293415962 0 1.4361316648 -3.8312735275 0.9026347198 0 3.0996255074 0.1615740784 0.2822603866 0 3.608637418 1.2546513541 -1.6746478626 0 3.6977010405 -1.0286125164 1.0593408062 0 4.399397893 1.9115315241 -0.5536187305 0 1.6004420671 0.3462772093 0.5579144891 0 4.3388010692 1.0839862026 -2.9851008254 0 1.0677689769 0.7632287763 1.7857644781 0 0.6809624545 0.007322969 -0.4387057955 0 -0.3000486438 0.8641492376 2.0025847496 0 -0.6943699584 0.0914961894 -0.2529951631 0 -1.1793535571 0.5278407673 0.976309803 0 1.890412117 -2.7264907811 1.4790172339 0 2.3019788855 -4.0027808221 -0.1356835292 0 -3.4571849162 0.5940811645 0.2467228847 0 -4.3096994549 -0.4980288841 0.1520291436 0 -3.5631696893 1.6761222518 -0.6217220417 0 -5.2956290078 -0.5135088832 -0.8334804499 0 -4.5412735304 1.6634014356 -1.6119388247 0 -5.3947951315 0.5669392647 -1.7034124933 0 2.6533385218 1.7714824791 -1.8192122578 0 3.672014079 -0.8160046946 2.1254783403 0 4.731286943 -1.1586570196 0.7446810767 0 5.461907075 1.6572081429 -0.6147257573 0 4.2734328205 2.9934928403 -0.513173097 0 3.7150480866 0.550642111 -3.7056875038 0 4.5786084464 2.0661287496 -3.4006035324 0 5.2685412936 0.529026987 -2.8366983262 0 1.0587655887 -0.3410417212 -1.3903492796 0 -0.6906475254 1.1952562246 2.9556373534 0 -1.3688206301 -0.1855629958 -1.0518305413 0 1.4830050521 -2.2363196299 2.3489700079 0 2.2385561582 -4.8244248686 -0.8318596264 0 -4.2023188197 -1.3259413828 0.8416012112 0 -2.8855119589 2.5154605404 -0.5251425109 0 -5.9693316685 -1.3561281697 -0.9201871978 0 -4.6387266033 2.4965393338 -2.2958483913 Gaussian 16 16-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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_RS/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF152 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2724.3712179513 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 -0.0522451687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.685615 0.000000 4.601506 10.174844 0.000000 3.063806 11.105200 2.275467 0.000000 5.018811 5.911682 6.367164 6.431446 0.000000 4.255833 10.712069 2.961398 3.712348 6.228584 0.000000 5.568274 10.880306 3.158699 4.545303 7.021325 1.363037 0.000000 5.535675 9.965222 4.684310 5.703670 5.968363 2.194179 2.262306 0.000000 3.215869 10.270613 1.411779 1.433636 5.729915 2.495615 3.289406 4.369772 0.000000 5.069617 10.351300 1.450523 2.333419 6.838603 4.369854 4.587774 6.101541 2.298565 0.000000 3.443998 11.201496 2.390629 2.405045 6.439270 1.454179 2.467881 3.604742 1.542106 3.563133 0.000000 4.433742 11.378622 2.288619 1.444897 7.278598 4.628735 5.137445 6.624306 2.334621 1.521019 3.426144 0.000000 2.780035 8.960336 2.433874 2.446561 4.196226 2.968555 3.885952 4.194968 1.535465 3.137248 2.557390 3.394066 0.000000 6.545461 10.990356 2.418639 3.674699 8.095728 5.259193 5.114919 6.906501 3.614146 1.509819 4.607775 2.569165 4.538258 0.000000 1.769140 9.052108 3.758802 3.047879 3.628730 3.709143 4.859430 4.693086 2.598260 4.321107 3.264189 4.229783 1.401858 5.793418 0.000000 4.043875 7.760104 2.744295 3.591307 3.689486 3.473315 4.023317 4.135734 2.528540 3.413892 3.523921 4.179232 1.397707 4.585097 2.381025 0.000000 2.681756 8.055272 4.868275 4.378188 2.349089 4.683335 5.757949 5.125545 3.874392 5.380740 4.522638 5.451237 2.442771 6.815003 1.388568 2.767026 0.000000 4.543730 6.547009 4.128703 4.783498 2.447114 4.496987 5.061719 4.611143 3.832207 4.678664 4.718809 5.417506 2.447172 5.812250 2.777211 1.390364 2.416635 0.000000 3.992616 6.729483 5.008600 5.090708 1.381962 5.011907 5.839022 5.084100 4.350347 5.520932 5.120069 5.947920 2.816964 6.815578 2.400038 2.394574 1.392667 1.391688 0.000000 4.257620 10.157314 3.988203 4.581200 5.541263 1.344975 2.210595 1.326323 3.351916 5.361660 2.514997 5.651360 3.220934 6.359457 3.598469 3.551643 4.238506 4.197858 4.501872 0.000000 6.145772 10.422595 4.201028 5.610145 6.830498 2.094892 1.320977 1.362795 4.260607 5.631728 3.495969 6.289112 4.459545 6.176004 5.284892 4.335948 5.918593 5.074936 5.820888 2.098943 0.000000 6.300553 4.516234 6.963068 7.341611 1.396771 7.066301 7.661806 6.630123 6.571156 7.352133 7.381455 8.006380 5.073247 8.453525 4.782517 4.235370 3.622637 2.852272 2.392739 6.414167 7.378709 0.000000 7.274850 4.024616 7.768987 8.364218 2.391856 7.528915 7.996092 6.684946 7.439767 8.313164 8.076088 9.063790 5.983926 9.334930 5.759950 5.050847 4.621405 3.685403 3.395720 6.720738 7.488682 1.388687 0.000000 6.827363 4.023211 7.136218 7.514540 2.415908 7.774539 8.318315 7.592634 6.892306 7.260930 7.928544 7.966338 5.461036 8.269058 5.298581 4.564104 4.265471 3.298031 3.091090 7.316943 8.178395 1.391489 2.425475 0.000000 8.572496 2.729553 8.657828 9.433791 3.668093 8.618336 8.941467 7.703133 8.495935 9.117012 9.204786 9.997634 7.087384 10.000185 6.998810 6.012217 5.907371 4.677027 4.615569 7.866646 8.389612 2.402805 1.394104 2.800132 0.000000 8.191856 2.729666 8.087209 8.682290 3.682068 8.828774 9.225489 8.499642 8.014163 8.160396 9.069916 9.006510 6.645581 9.004278 6.619370 5.602751 5.629527 4.372217 4.392156 8.378051 9.006390 2.402773 2.799463 1.391897 2.431869 0.000000 8.954707 1.767036 8.783443 9.556043 4.144799 9.194553 9.496565 8.532134 8.732835 9.029705 9.635978 9.952697 7.354973 9.831224 7.346946 6.231170 6.307075 4.942039 4.995237 8.605160 9.087378 2.749200 2.398803 2.398998 1.390677 1.392514 0.000000 5.048871 9.440804 2.077693 2.768721 6.145325 4.843088 5.143951 6.346725 2.684616 1.095723 4.149373 2.161033 2.964883 2.161650 4.065275 2.984682 4.914456 4.059870 4.904194 5.629577 6.024935 6.556894 7.584219 6.331513 8.329402 7.198409 8.138599 0.000000 2.745169 11.576736 3.324120 2.617050 6.414468 2.068270 3.297240 3.947957 2.163502 4.328116 1.087433 3.891799 2.845974 5.492958 3.064552 4.024835 4.314545 5.054305 5.163553 2.691092 4.140699 7.506234 8.228205 8.130541 9.448045 9.358089 9.938811 4.826321 0.000000 4.272342 12.079183 2.555007 2.652943 7.488576 2.079130 2.619316 4.245689 2.149224 3.596881 1.088220 3.349894 3.478778 4.369756 4.266013 4.377790 5.566723 5.656500 6.150902 3.326849 3.842606 8.388750 9.084443 8.871361 10.170833 9.974871 10.559753 4.413291 1.773717 0.000000 5.082295 12.374968 2.758954 2.082515 8.273640 4.867115 5.247682 6.973714 2.936304 2.172578 3.623335 1.094230 4.243175 2.684889 5.086256 5.060685 6.378040 6.362551 6.921937 6.029606 6.500008 9.023444 10.035799 9.025099 10.976541 10.052766 10.965487 3.058088 4.102343 3.211057 0.000000 4.642447 11.446433 3.231592 2.069014 7.421054 5.584954 6.170564 7.525439 3.167065 2.194207 4.356788 1.090020 3.911503 3.124246 4.531608 4.672109 5.637364 5.759196 6.166918 6.508903 7.278528 8.130010 9.289961 7.947301 10.196500 8.981953 10.038898 2.413245 4.672950 4.362588 1.791212 0.000000 7.085262 10.380525 2.706479 4.423985 7.989388 5.391847 5.051547 6.755093 4.053868 2.152225 5.019944 3.500842 4.763573 1.092140 6.099945 4.491552 6.985962 5.619152 6.773240 6.399223 5.956119 8.189283 8.965392 7.984360 9.517053 8.590044 9.327305 2.485250 5.989330 4.874446 3.718877 4.058505 0.000000 7.073736 11.327767 3.363995 4.178605 8.630777 6.266252 6.193457 7.948105 4.402068 2.139687 5.499502 2.856806 5.243780 1.093048 6.397027 5.310665 7.378380 6.450652 7.394446 7.348898 7.257714 8.946725 9.909496 8.611785 10.523555 9.302352 10.227258 2.508840 6.298110 5.254135 2.951025 3.048014 1.770738 0.000000 6.818062 11.907733 2.659521 3.851717 8.815373 5.150935 4.893118 6.905230 3.816690 2.152248 4.480279 2.806988 5.001174 1.092895 6.250480 5.202732 7.385131 6.513315 7.490953 6.374602 6.052541 9.254729 10.086131 9.177204 10.802845 9.950845 10.723456 3.068918 5.383420 3.995397 2.499469 3.530241 1.780155 1.776704 0.000000 4.911721 7.905818 2.324988 3.830731 4.572722 3.510925 3.696254 4.193077 2.686141 3.021408 3.665749 4.115098 2.135779 3.915683 3.362617 1.081535 3.848488 2.134045 3.371233 3.822992 4.065476 4.893697 5.587843 5.101179 6.381080 5.952086 6.524637 2.681295 4.406325 4.325998 4.897167 4.714090 3.634794 4.714328 4.535544 0.000000 2.795279 8.412523 5.849887 5.083545 2.546038 5.474929 6.630572 5.831296 4.752011 6.318775 5.272489 6.223865 3.423293 7.784607 2.155755 3.848904 1.081900 3.393173 2.145231 4.921623 6.747716 3.918336 4.881083 4.613038 6.203479 5.992431 6.650604 5.857770 4.875156 6.310833 7.128451 6.317309 8.012423 8.302125 8.337083 4.930340 0.000000 5.625053 5.652138 4.716793 5.682348 2.727698 5.173497 5.512269 4.997889 4.676250 5.218928 5.553145 6.157789 3.419160 6.158428 3.858642 2.148194 3.402003 1.081565 2.158285 4.846040 5.374500 2.579797 3.193068 2.909645 3.946524 3.714411 4.147203 4.538355 5.991891 6.433170 7.088421 6.498582 5.781927 6.779289 6.910207 2.456002 4.292596 0.000000 3.563631 10.094215 4.483504 4.604488 5.032959 2.130544 3.237037 2.153593 3.554525 5.735389 2.833122 5.842520 3.145072 6.901617 3.080083 3.667198 3.593351 4.114597 4.075896 1.078455 3.156676 6.069274 6.434565 7.042449 7.684136 8.196863 8.460745 5.899653 2.618970 3.779740 6.306720 6.582499 7.029086 7.819937 6.990607 4.213617 4.107131 4.889167 0.000000 7.212213 10.593000 4.910486 6.534142 7.535203 3.135158 2.099352 2.153765 5.181012 6.288289 4.484856 7.079531 5.392107 6.629992 6.280491 5.091803 6.843863 5.753557 6.602903 3.140491 1.078788 7.935050 7.909829 8.715578 8.680319 9.416289 9.385865 6.682283 5.183443 4.705002 7.242148 8.084684 6.271384 7.717125 6.469902 4.669533 7.691679 5.880527 4.169751 0.000000 7.165337 4.888314 7.896036 8.469924 2.606788 7.240404 7.728543 6.170295 7.472881 8.602442 7.908611 9.296096 6.045563 9.664478 5.747165 5.221419 4.622996 3.938652 3.548658 6.284044 7.101158 2.143733 1.082811 3.400325 2.158998 3.882128 3.388524 7.979599 7.994592 8.935697 10.218480 9.608917 9.321164 10.325073 10.328019 5.799193 4.812216 3.593641 5.951794 7.518293 0.000000 6.341886 4.885579 6.761588 6.923748 2.647253 7.687501 8.309831 7.810005 6.481863 6.714535 7.642626 7.309956 5.099231 7.764742 4.902962 4.360959 3.975029 3.278837 3.019266 7.369136 8.339617 2.148089 3.401175 1.083068 3.883091 2.156079 3.388445 5.736461 7.818286 8.551445 8.391902 7.174897 7.585761 8.011446 8.705044 4.946263 4.321597 3.142178 7.065683 8.956789 4.284663 0.000000 9.389558 2.869917 9.408156 10.288157 4.542718 9.160827 9.402318 8.018099 9.273364 9.956047 9.873060 10.877616 7.898382 10.792387 7.831643 6.805677 6.753740 5.510534 5.485429 8.331245 8.719793 3.387606 2.154150 3.882427 1.082313 3.411075 2.154466 9.216324 10.125382 10.831160 11.825681 11.135488 10.255827 11.363245 11.554939 7.116572 7.028235 4.748921 8.185319 8.911022 2.495425 4.965401 0.000000 8.769969 2.868239 8.466015 9.045412 4.563615 9.511984 9.879340 9.336777 8.484150 8.363444 9.652980 9.223085 7.189911 9.114076 7.226896 6.159892 6.321816 5.051280 5.152675 9.173838 9.750942 3.388223 3.881727 2.152349 3.410342 1.082288 2.155453 7.343508 9.979453 10.507256 10.273921 9.102279 8.692509 9.293277 10.115215 6.429091 6.697669 4.408349 9.024959 10.150704 4.964413 2.491891 4.301860 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587482 0.0778569 0.0770917 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= 1.16D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.97D-07 NBFU= 1216 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= 1358 1357 1357 1357 1358 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97182992883 -2045.05456427120 -0.082734342368 -2045.05451545949 0.000048811714 -2045.05509046153 -0.000575002042 -2045.05514020414 -0.000049742607 -2045.05514666486 -0.000006460726 -2045.05514725784 -0.000000592974 -2045.05514729256 -0.000000034718 -2045.05514729865 -0.000000006099 -2045.05514729904 -0.000000000381 -2045.05514729954 -0.000000000500 -2045.05514729936 0.000000000177 -2045.05514730 12 2.037749899606e+03 -1.025695778533e+04 3.449824674606e+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. PT31693.900S Fri Jul 16 04:10:32 2021 GINC-CIBELES09 PAULAPLA 16-Jul-2021 0 Single Point difenoconazole_RSCONF152 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0551473 RMSD=4.187e-09 Dipole=0.5191036,1.8459349,-0.6885897 Quadrupole=0.1525855,-3.0926155,2.9400299,10.2902139,-7.4627025,-6.0909918 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0968254614 1.1781943973 3.1636987251 0 -6.6385502093 0.5501545028 -2.9584851606 0 3.3457789799 -0.0474785417 -1.0920848534 0 3.8358408982 1.3366571879 0.6462352469 0 -2.5233332006 0.6181849538 1.2851393983 0 2.97624659 -2.2701387323 0.8296603763 0 3.2469134745 -3.0844635497 -0.2293415962 0 1.4361316648 -3.8312735275 0.9026347198 0 3.0996255074 0.1615740784 0.2822603866 0 3.608637418 1.2546513541 -1.6746478626 0 3.6977010405 -1.0286125164 1.0593408062 0 4.399397893 1.9115315241 -0.5536187305 0 1.6004420671 0.3462772093 0.5579144891 0 4.3388010692 1.0839862026 -2.9851008254 0 1.0677689769 0.7632287763 1.7857644781 0 0.6809624545 0.007322969 -0.4387057955 0 -0.3000486438 0.8641492376 2.0025847496 0 -0.6943699584 0.0914961894 -0.2529951631 0 -1.1793535571 0.5278407673 0.976309803 0 1.890412117 -2.7264907811 1.4790172339 0 2.3019788855 -4.0027808221 -0.1356835292 0 -3.4571849162 0.5940811645 0.2467228847 0 -4.3096994549 -0.4980288841 0.1520291436 0 -3.5631696893 1.6761222518 -0.6217220417 0 -5.2956290078 -0.5135088832 -0.8334804499 0 -4.5412735304 1.6634014356 -1.6119388247 0 -5.3947951315 0.5669392647 -1.7034124933 0 2.6533385218 1.7714824791 -1.8192122578 0 3.672014079 -0.8160046946 2.1254783403 0 4.731286943 -1.1586570196 0.7446810767 0 5.461907075 1.6572081429 -0.6147257573 0 4.2734328205 2.9934928403 -0.513173097 0 3.7150480866 0.550642111 -3.7056875038 0 4.5786084464 2.0661287496 -3.4006035324 0 5.2685412936 0.529026987 -2.8366983262 0 1.0587655887 -0.3410417212 -1.3903492796 0 -0.6906475254 1.1952562246 2.9556373534 0 -1.3688206301 -0.1855629958 -1.0518305413 0 1.4830050521 -2.2363196299 2.3489700079 0 2.2385561582 -4.8244248686 -0.8318596264 0 -4.2023188197 -1.3259413828 0.8416012112 0 -2.8855119589 2.5154605404 -0.5251425109 0 -5.9693316685 -1.3561281697 -0.9201871978 0 -4.6387266033 2.4965393338 -2.2958483913