Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization propiconazole_RS CONF187 gas EM64L-G16RevC.01 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645958/Gau-29365.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645958/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF187/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF187 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 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 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 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7302 1.7236 1.3955 1.4239 1.3897 1.4099 1.336 1.4334 1.3412 1.3103 1.3073 1.3511 1.5349 1.5292 1.5299 1.5195 1.0944 1.0902 1.0969 1.5251 1.0941 1.0962 1.0896 1.0895 1.3939 1.3915 1.5233 1.0914 1.0923 1.3869 1.3839 1.0812 1.091 1.0919 1.0899 1.3836 1.0806 1.3836 1.0807 1.0789 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.8894 106.6758 122.1234 109.6807 128.0512 102.5936 102.5041 106.6323 110.5137 111.0798 108.3306 111.0388 109.1919 102.6987 110.8683 108.3842 113.4293 110.7525 110.3774 103.1721 108.4991 111.3421 113.4115 111.6528 108.6654 114.7473 108.9949 107.5629 109.9396 109.0209 106.2087 112.4729 108.5465 108.7666 109.7243 109.3426 107.8753 123.4487 119.3518 117.1674 113.9119 109.6872 108.1335 109.76 109.4131 105.5898 121.9266 116.4002 121.6621 122.2618 118.9026 118.8357 112.2611 111.3959 110.9937 107.6414 106.9162 107.381 119.3345 120.1098 120.5556 118.945 120.4997 120.5552 110.2632 122.9682 126.7678 119.3646 120.0217 120.6124 114.9556 121.7632 123.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -15.1149 -132.6457 105.996 -5.1938 116.2798 -122.4289 30.9136 149.8773 -90.2234 -33.2135 -153.7845 86.6738 -176.4128 -0.459 87.0802 -151.3176 -34.1925 -88.0799 33.5223 150.6473 0.575 -179.7375 176.2227 -4.0897 0.212 -179.1747 -0.4084 179.9189 0.1185 179.4948 50.301 -70.6282 171.244 -66.1804 172.8905 54.7627 172.7708 51.8416 -66.2862 46.0529 -136.0697 164.5382 -17.5845 -76.0768 101.8006 23.0732 140.2301 -96.6003 -96.637 20.5199 143.6895 138.6113 -104.2319 18.9377 59.8601 -63.9067 -178.6526 174.7957 51.029 -63.717 -60.2504 175.9829 61.2369 65.869 -57.5959 -172.2745 -170.8685 65.6666 -49.0121 -54.819 -178.2839 67.0375 0.5192 179.2641 -177.4013 1.3436 -179.393 0.6243 -1.3836 178.6336 -64.6165 56.1865 175.7903 58.8089 179.6119 -60.7843 174.2368 -64.9602 54.6436 178.4224 -1.4576 -0.3884 179.7316 0.457 -179.6587 -179.5603 0.3241 179.829 -0.5977 -0.2915 179.2817 -179.8641 0.5655 0.2517 -179.3187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2188.9999159504 39 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= 602 RedAO= T EigKep= 2.38D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00274 0.00447 0.00526 0.00555 0.00791 0.01045 0.01537 0.01716 0.02111 0.02209 0.02258 0.02271 0.02283 0.02302 0.02307 0.02312 0.02576 0.02601 0.02667 0.03474 0.03558 0.03638 0.03899 0.04459 0.04814 0.04860 0.04907 0.04945 0.05276 0.05466 0.05572 0.05724 0.05888 0.06916 0.07806 0.08595 0.08609 0.09556 0.09887 0.10763 0.11114 0.11614 0.12390 0.12488 0.12959 0.15369 0.15800 0.15977 0.15993 0.16001 0.16002 0.16009 0.16035 0.16070 0.16391 0.19415 0.20754 0.21816 0.21910 0.22298 0.22438 0.23525 0.24628 0.24875 0.25045 0.25648 0.26745 0.27784 0.29194 0.29992 0.30187 0.30416 0.30963 0.32757 0.33281 0.34013 0.34131 0.34199 0.34339 0.34541 0.34593 0.34654 0.34757 0.34813 0.34831 0.34885 0.34971 0.35884 0.35893 0.35940 0.36049 0.36325 0.36373 0.38334 0.40140 0.40978 0.41632 0.43595 0.44948 0.45579 0.46578 0.47988 0.48374 0.48402 0.51320 0.52601 0.54026 0.56438 0.61753 0.69203 -4.17292537e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.32893 3.31582 2.67962 2.73586 2.66268 2.70043 2.56837 2.73318 2.55499 2.49879 2.49378 2.57759 2.91537 2.90845 2.89944 2.88224 2.06504 2.05882 2.07231 2.89926 2.06768 2.07475 2.05730 2.05835 2.64829 2.64208 2.89604 2.06568 2.06715 2.63246 2.62739 2.04533 2.06728 2.06955 2.06585 2.62585 2.04299 2.62612 2.04464 2.03768 2.03947 1.91377 1.86292 2.13111 1.91136 2.23899 1.78768 1.79161 1.86011 1.93170 1.93226 1.87730 1.94256 1.91858 1.79334 1.92279 1.87092 1.99105 1.93822 1.93867 1.80357 1.87990 1.92702 1.98212 1.94994 1.91695 1.98939 1.88635 1.88198 1.92241 1.91210 1.86729 1.96775 1.89314 1.89204 1.90976 1.89320 1.90727 2.16088 2.07547 2.04659 1.98871 1.89815 1.89176 1.91507 1.91305 1.85201 2.13297 2.02663 2.12351 2.13361 2.06065 2.08892 1.95402 1.94044 1.93623 1.88050 1.87042 1.87879 2.07828 2.09867 2.10623 2.07187 2.11012 2.10119 1.92653 2.14032 2.21632 2.07918 2.09174 2.11226 2.00759 2.12341 2.15215 -0.21656 -2.25282 1.89844 -0.13967 1.98825 -2.18347 0.51334 2.58553 -1.59506 -0.58785 -2.69041 1.49972 -3.08878 -0.00540 1.56490 -2.60049 -0.53132 -1.50678 0.61102 2.68019 0.00606 -3.12971 3.08483 -0.05094 0.00320 -3.12915 -0.00377 3.13168 0.00026 3.13245 0.86818 -1.24015 2.96373 -1.15743 3.01743 0.93812 3.00809 0.89976 -1.17954 0.85464 -2.31145 2.92014 -0.24594 -1.28494 1.83215 0.43640 2.46781 -1.63534 -1.64455 0.38687 2.56690 2.43172 -1.82005 0.35999 1.06157 -1.08177 -3.09467 3.06766 0.92432 -1.08859 -1.00885 3.13100 1.11809 1.19995 -0.94223 -2.94840 -2.95971 1.18130 -0.82487 -0.91028 -3.05246 1.22455 0.01274 3.14022 -3.10473 0.02275 -3.14118 0.00230 -0.02249 3.12100 -1.10140 1.00297 3.09315 1.03150 3.13588 -1.05713 3.05869 -1.12012 0.97006 3.12062 -0.01884 -0.00768 3.13605 0.00699 -3.13592 -3.13652 0.00375 3.13824 -0.00884 -0.00550 3.13061 -3.13792 0.00920 0.00499 -3.13108 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00001 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0.00002 -0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00008 0.00005 0.00006 -0.00001 -0.00004 -0.00002 0.00010 0.00005 0.00009 0.00004 -0.00005 -0.00007 -0.00004 -0.00006 -0.00011 -0.00011 -0.00011 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00005 -0.00003 -0.00001 0.00002 0.00001 0.00005 0.00003 0.00007 0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00003 -0.00005 -0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00005 -0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00003 -0.00004 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00008 0.00005 -0.00006 0.00009 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00019 0.00015 0.00019 -0.00022 -0.00022 -0.00022 -0.00008 -0.00012 -0.00007 -0.00005 -0.00004 -0.00006 -0.00007 0.00001 -0.00056 -0.00069 -0.00070 -0.00066 -0.00079 -0.00080 0.00003 -0.00000 0.00012 0.00009 -0.00005 0.00001 -0.00005 -0.00002 0.00007 0.00001 0.00025 0.00040 0.00038 0.00025 0.00039 0.00037 0.00019 0.00034 0.00032 0.00007 0.00005 0.00007 0.00005 0.00015 0.00013 0.00016 0.00014 0.00017 0.00016 0.00014 0.00017 0.00016 0.00014 0.00017 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00007 -0.00008 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 3.32893 3.31584 2.67964 2.73584 2.66266 2.70046 2.56832 2.73318 2.55498 2.49878 2.49374 2.57756 2.91532 2.90842 2.89940 2.88224 2.06504 2.05882 2.07230 2.89926 2.06768 2.07474 2.05730 2.05835 2.64828 2.64209 2.89603 2.06568 2.06714 2.63246 2.62738 2.04532 2.06727 2.06954 2.06584 2.62584 2.04299 2.62610 2.04463 2.03769 2.03947 1.91376 1.86292 2.13114 1.91137 2.23896 1.78766 1.79160 1.86012 1.93163 1.93223 1.87735 1.94257 1.91860 1.79334 1.92280 1.87092 1.99104 1.93822 1.93867 1.80355 1.87989 1.92701 1.98212 1.94995 1.91697 1.98937 1.88635 1.88199 1.92241 1.91210 1.86729 1.96775 1.89306 1.89209 1.90969 1.89329 1.90727 2.16088 2.07548 2.04658 1.98869 1.89815 1.89175 1.91509 1.91304 1.85202 2.13297 2.02661 2.12353 2.13361 2.06065 2.08893 1.95402 1.94044 1.93622 1.88051 1.87043 1.87880 2.07824 2.09870 2.10624 2.07186 2.11013 2.10120 1.92652 2.14032 2.21633 2.07917 2.09172 2.11229 2.00760 2.12339 2.15215 -0.21637 -2.25266 1.89863 -0.13989 1.98802 -2.18369 0.51326 2.58540 -1.59513 -0.58790 -2.69045 1.49966 -3.08885 -0.00538 1.56434 -2.60118 -0.53202 -1.50744 0.61023 2.67938 0.00608 -3.12972 3.08494 -0.05085 0.00315 -3.12915 -0.00382 3.13166 0.00033 3.13246 0.86843 -1.23975 2.96411 -1.15718 3.01782 0.93850 3.00829 0.90010 -1.17922 0.85471 -2.31140 2.92021 -0.24589 -1.28479 1.83229 0.43656 2.46795 -1.63517 -1.64439 0.38700 2.56707 2.43188 -1.81991 0.36016 1.06149 -1.08183 -3.09475 3.06757 0.92425 -1.08867 -1.00893 3.13093 1.11801 1.19993 -0.94226 -2.94844 -2.95974 1.18125 -0.82492 -0.91031 -3.05250 1.22451 0.01274 3.14021 -3.10472 0.02275 -3.14118 0.00230 -0.02249 3.12099 -1.10142 1.00296 3.09314 1.03148 3.13587 -1.05715 3.05869 -1.12011 0.97006 3.12062 -0.01884 -0.00767 3.13606 0.00701 -3.13590 -3.13650 0.00377 3.13825 -0.00884 -0.00549 3.13060 -3.13795 0.00919 0.00496 -3.13109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001273 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.044106e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7616 1.7547 1.418 1.4478 1.409 1.429 1.3591 1.4463 1.352 1.3223 1.3196 1.364 1.5427 1.5391 1.5343 1.5252 1.0928 1.0895 1.0966 1.5342 1.0942 1.0979 1.0887 1.0892 1.4014 1.3981 1.5325 1.0931 1.0939 1.393 1.3904 1.0823 1.094 1.0952 1.0932 1.3895 1.0811 1.3897 1.082 1.0783 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6509 106.7377 122.1038 109.5126 128.2848 102.4264 102.6517 106.5764 110.678 110.7101 107.5612 111.3007 109.9268 102.7508 110.168 107.196 114.0786 111.0517 111.0775 103.3367 107.7105 110.4099 113.5673 111.7234 109.8329 113.9834 108.0799 107.8293 110.1458 109.5554 106.9876 112.7437 108.4687 108.4059 109.421 108.4721 109.2785 123.8094 118.9156 117.261 113.9444 108.756 108.3897 109.7254 109.6094 106.1122 122.2101 116.1175 121.6679 122.2469 118.0668 119.6863 111.957 111.1791 110.9377 107.7448 107.1673 107.647 119.0766 120.245 120.6783 118.7094 120.901 120.3896 110.3819 122.6313 126.9859 119.1282 119.8477 121.0234 115.0264 121.6623 123.309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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-0.4397 179.6825 0.4007 -179.6751 -179.7093 0.2149 179.8079 -0.5066 -0.3149 179.3707 -179.7897 0.527 0.2857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493222075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326410 0.000000 2.929431 6.707558 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4.272875 5.418238 3.255649 1.401417 5.853195 0.000000 4.043968 4.013076 3.581533 2.746071 4.760901 5.362375 6.834901 2.530706 4.129047 3.387586 5.495769 3.468608 1.398129 6.481532 2.390331 0.000000 5.732963 9.840436 3.800111 5.440964 5.534030 6.133308 5.234823 5.164630 3.193123 4.618133 2.571174 5.920195 6.093698 1.532516 6.347398 7.108301 0.000000 2.684083 2.717215 4.336705 4.862398 5.865696 6.915780 7.766180 3.874078 5.323443 5.322218 6.699480 4.514043 2.440151 7.143144 1.393037 2.773887 7.492165 0.000000 4.542203 2.727125 4.758677 4.127514 6.039459 6.692283 8.137023 3.832034 5.325764 4.633474 6.762799 4.672268 2.441773 7.672168 2.782900 1.390355 8.154235 2.419193 0.000000 4.525854 9.027070 3.135367 3.943777 1.352045 2.214226 1.319650 3.354774 3.906273 4.599203 3.532522 2.518546 4.670260 3.533142 5.131000 5.794532 4.959724 6.494881 7.036521 0.000000 3.988077 1.754654 5.046184 4.996702 6.494298 7.359263 8.531008 4.342226 5.816249 5.454835 7.270327 5.086021 2.804159 7.944270 2.398494 2.391776 8.307697 1.389540 1.389684 7.321632 0.000000 6.365165 10.214626 4.380563 4.193975 2.090251 1.322305 1.364003 4.288622 4.644038 4.871327 3.943118 3.485351 5.750792 4.389933 6.579763 6.543804 5.920643 7.919294 7.888108 2.095343 8.483307 0.000000 4.422594 7.361290 2.055627 3.196284 4.624027 5.255298 5.471512 3.086823 1.092772 2.180096 2.172382 4.393121 3.706004 2.818219 4.252104 4.444588 2.880224 5.298078 5.456356 4.782623 5.808884 5.679466 0.000000 6.056178 8.030283 3.230570 2.043589 4.291041 4.183043 5.322279 3.179760 2.208572 1.089480 2.660853 4.236124 4.125321 4.176953 5.339525 4.253074 4.890909 6.378190 5.489651 4.987403 6.425661 4.822913 2.849721 0.000000 5.130559 6.423039 2.885087 2.082697 4.787291 5.096388 6.228682 2.756107 2.191398 1.096621 3.453205 4.205598 3.037857 4.715252 4.130241 3.006452 5.126154 4.950128 4.049599 5.537000 4.900321 5.933133 2.361115 1.788923 0.000000 5.536287 9.201977 2.681207 2.961317 2.883674 2.920664 2.954323 3.254547 2.135260 2.737284 1.094171 3.622324 4.720063 2.169649 5.602014 5.519071 3.501901 6.934624 6.866455 2.902213 7.466803 2.907668 3.056184 2.680416 3.789775 0.000000 6.274836 9.555473 3.368828 3.755415 4.558436 4.624967 4.586996 4.203528 2.134745 2.807798 1.097910 5.030659 5.409702 2.164918 6.247012 6.063908 2.760985 7.458074 7.303159 4.533209 7.908196 4.605902 2.506394 2.544937 3.578829 1.761980 0.000000 2.759986 6.552544 2.777762 3.320308 2.067543 3.278348 3.943743 2.163842 4.106726 4.380555 4.711789 1.088678 2.683611 5.065987 2.920099 3.804627 6.162750 4.131885 4.806128 2.703428 4.925202 4.124380 4.823431 5.165398 4.917135 4.366019 5.731657 0.000000 4.217621 6.704006 3.351197 2.565277 2.067165 2.579720 4.225610 2.152056 4.279558 3.948163 4.882891 1.089233 2.800101 5.688057 3.675720 3.345833 6.901555 4.743446 4.490118 3.326385 5.070294 3.806920 5.172227 4.514932 4.509801 4.311178 5.722314 1.776140 0.000000 4.441008 9.131589 2.612776 4.423387 3.618988 4.408818 3.339522 3.856639 2.755977 4.177813 2.151099 4.156961 4.991278 1.093112 5.244985 6.193356 2.162015 6.555994 7.345435 2.869684 7.484346 4.203466 3.075326 4.620861 4.935136 2.537357 3.058071 4.298420 5.193639 0.000000 6.154855 10.603107 3.900773 5.143867 4.406483 4.723168 3.449096 5.005701 3.479233 4.699960 2.146938 5.277615 6.317272 1.093887 6.795454 7.362246 2.161114 8.120842 8.605633 3.633120 8.924608 4.158415 3.841622 4.747006 5.569024 2.403268 2.543050 5.646240 6.190118 1.747903 0.000000 4.904836 4.870407 3.825718 2.324803 4.708324 5.038741 6.742834 2.680395 4.099296 3.011858 5.349481 3.588521 2.133119 6.528582 3.367778 1.082340 7.245417 3.856182 2.143616 5.855687 3.374959 6.254474 4.548657 3.666558 2.682816 5.263394 5.794042 4.190099 3.298869 6.377340 7.330218 0.000000 5.130684 8.973887 3.468407 5.236773 5.676550 6.414691 5.766018 4.849840 2.939106 4.361776 2.878145 5.791452 5.537090 2.190677 5.670883 6.525241 1.093955 6.708007 7.452929 5.255924 7.516691 6.410140 2.315195 4.818452 4.667075 3.900394 3.142775 5.964439 6.768750 2.520781 3.083020 6.768051 0.000000 6.674484 10.441700 4.493663 5.808759 6.192962 6.609295 5.830189 5.773980 3.575400 4.801217 2.824114 6.622450 6.727013 2.181902 7.113620 7.602649 1.095158 8.227951 8.658977 5.709432 8.924406 6.363919 3.212383 4.866361 5.267638 3.772507 2.566726 6.990898 7.535103 3.078937 2.540930 7.622720 1.768160 0.000000 6.093218 10.500436 4.566574 6.375536 6.110723 6.776005 5.556705 5.960407 4.180077 5.651236 3.514234 6.567486 6.858556 2.177399 6.952619 7.963594 1.093199 8.077272 8.972133 5.333833 9.005860 6.427288 3.869915 5.952540 6.164490 4.323301 3.762301 6.676616 7.597544 2.514471 2.481996 8.176337 1.760056 1.766447 0.000000 2.789419 2.859542 5.028432 5.836843 6.564406 7.704944 8.348958 4.744061 6.074437 6.249712 7.399431 5.267918 3.416062 7.660135 2.150931 3.854974 7.904021 1.081106 3.399827 7.045543 2.152336 8.634979 5.956763 7.324768 5.891635 7.687283 8.193100 4.711898 5.570111 6.993914 8.640300 4.937246 7.078647 8.701855 8.372786 0.000000 5.623816 2.871296 5.668822 4.731291 6.842467 7.350855 8.958148 4.686828 6.081723 5.189566 7.504972 5.511099 3.420915 8.523525 3.864864 2.156125 8.995321 3.398682 1.081976 7.918954 2.150156 8.588732 6.208261 5.915067 4.512199 7.582250 7.945612 5.738774 5.187970 8.273423 9.440349 2.482071 8.299089 9.418203 9.861081 4.292840 0.000000 3.879222 8.792441 3.066094 4.417795 2.136128 3.239170 2.148574 3.535374 4.032596 4.965303 3.799419 2.839181 4.646837 3.457012 4.816563 5.916952 4.698852 6.150652 7.055425 1.078296 7.139190 3.153649 4.726492 5.511151 5.795248 3.453510 4.865233 2.646994 3.792498 2.538995 3.685186 6.163085 4.899531 5.593627 4.925616 6.559990 8.018471 0.000000 7.436524 11.143797 5.326672 4.919278 3.130775 2.100342 2.154545 5.218808 5.402300 5.513293 4.546798 4.474175 6.689370 5.034174 7.593636 7.376256 6.538522 8.921336 8.733630 3.136436 9.415788 1.079239 6.434882 5.269046 6.588635 3.478990 5.014967 5.163669 4.663623 5.008701 4.630882 6.973773 7.128790 6.848176 7.038329 9.669138 9.364792 4.166346 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397639 0.1378615 0.1317136 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.8365512078 39 39 39 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 -0.0495040594 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2167.2349390588 39 39 39 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 -0.0488582585 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.6727824686 39 39 39 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 -0.0495056013 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2172.4916188958 39 39 39 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 -0.0496816770 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2170.3070028277 39 39 39 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 -0.0493521887 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.6572462850 39 39 39 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 -0.0495422061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.7422837598 39 39 39 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 -0.0495876525 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.5395418925 39 39 39 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 -0.0495883842 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.3953301632 39 39 39 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 -0.0495814451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.3439076214 39 39 39 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 -0.0495805787 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.3791987990 39 39 39 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 -0.0495863711 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= 602 RedAO= T EigKep= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.71D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69131450737 -1816.89280440997 -0.201489902596 -1817.20285910640 -0.310054696437 -1817.22144318133 -0.018584074929 -1817.23880764378 -0.017364462447 -1817.23954458060 -0.000736936815 -1817.23963658412 -0.000092003529 -1817.23964545803 -0.000008873902 -1817.23964610608 -0.000000648052 -1817.23964619622 -0.000000090142 -1817.23964620063 -0.000000004409 -1817.23964620233 -0.000000001701 -1817.23964620251 -0.000000000180 -1817.23964620261 -0.000000000098 -1817.23964620232 0.000000000288 -1817.23964620224 0.000000000085 -1817.23964620 16 1.812067817142e+03 -8.654411764069e+03 2.836153706982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 7.55101843e-01 5.84025658e-01 -6.70540589e-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 17 17 8 8 7 7 7 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 -0.006623447 -0.003363259 -0.013123889 0.014458284 -0.002354835 -0.001041592 -0.005311192 -0.005500213 -0.013136403 -0.001005146 0.011537912 0.009876842 0.010514201 -0.003577839 -0.005286534 0.003828694 0.009702936 0.016204774 -0.013944853 -0.002029719 -0.005500737 0.009568664 0.006912056 -0.004998342 -0.003884297 -0.008202079 0.007372995 -0.001947158 -0.008701642 0.009093858 -0.003299359 0.001810446 0.002182517 0.006375258 0.004096832 -0.003311717 0.000991259 0.000160199 0.000914944 -0.002141101 0.001339176 -0.002520251 0.003074287 0.001106781 0.003508416 -0.000921179 0.002211172 0.005132799 0.000280507 -0.003259125 -0.001151608 0.002486873 -0.002225163 -0.004128480 0.001891227 0.001674774 0.004865262 0.004476324 -0.008617336 -0.014185711 -0.006287783 0.000901374 0.000165860 -0.014859395 0.006441832 0.007768482 0.000508054 0.000516070 -0.000915434 -0.000385415 0.000969958 -0.000425460 0.001532376 0.000661852 -0.000779631 0.001457630 0.001484586 -0.000743534 0.000030165 -0.000982842 0.001255044 -0.000443081 -0.001574677 0.000104151 -0.000156896 -0.000764909 0.001825889 0.001486641 0.001135809 -0.000371846 -0.001512170 0.000254406 0.000111820 -0.001914472 0.000065232 0.000276193 0.002057205 -0.000059320 -0.000081472 -0.000715472 -0.000938142 0.002006581 -0.001185654 -0.000715108 -0.001894444 0.000222275 -0.000201137 -0.000496795 0.001069706 0.000095149 0.000565937 0.000559606 -0.000249394 0.000470544 -0.000331167 0.000238189 0.000390973 0.016204774 0.005109141 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24378919664 -1817.24379143312 -0.000002236478 -1817.24379143370 -0.000000000579 -1817.24379146869 -0.000000034996 -1817.24379147040 -0.000000001703 -1817.24379147063 -0.000000000229 -1817.24379147073 -0.000000000104 -1817.24379147068 0.000000000049 -1817.24379147080 -0.000000000121 -1817.24379147 9 1.811394431276e+03 -8.618702589112e+03 2.818734753937e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT100033.500S Thu Sep 16 14:06:24 2021 7.02903189e-01 6.19158308e-01 -7.05674328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2437915 3.252E-9 1.055E-5 -7.3616535,0.3185709,7.0430826,6.4950822,-2.5180148,-2.6426898 C01 [X(C15H17Cl2N3O2)] 0.6684747 -0.7122936 0.6489882 -0.000004319 0.000001843 -0.000004308 0.000011584 -0.000001320 -0.000000159 0.000005140 0.000003117 -0.000013380 0.000007675 0.000009209 -0.000024189 -0.000024297 -0.000005897 -0.000007296 -0.000015919 -0.000008928 -0.000001710 0.000016445 0.000006997 -0.000000962 0.000006889 0.000002771 0.000027124 -0.000002835 0.000012580 0.000022185 -0.000003612 -0.000023130 -0.000013170 0.000013711 -0.000004158 -0.000009002 -0.000014336 -0.000009225 0.000014041 -0.000032667 0.000000059 -0.000009602 -0.000000564 -0.000000196 0.000000509 0.000001376 0.000007118 0.000025632 0.000012126 -0.000000997 0.000001700 0.000001208 0.000002811 0.000003188 0.000015130 -0.000011663 -0.000024612 0.000010250 0.000000704 -0.000002034 -0.000004478 0.000018990 0.000028635 -0.000026977 0.000005562 0.000007644 0.000038685 -0.000016540 -0.000014738 -0.000002545 -0.000004130 -0.000002092 -0.000000190 -0.000000275 0.000002559 -0.000002795 0.000005572 0.000003811 -0.000002191 0.000002918 0.000003334 -0.000003125 0.000000518 0.000000639 0.000000997 -0.000000637 -0.000004490 0.000006471 0.000007778 -0.000012101 -0.000002654 0.000000903 0.000001455 0.000002225 0.000000441 -0.000000220 0.000000434 0.000001581 0.000000625 -0.000001283 -0.000000265 -0.000000338 0.000000468 -0.000000111 -0.000000595 -0.000000457 -0.000000667 0.000001559 -0.000001237 0.000002051 0.000004900 -0.000001736 -0.000002141 -0.000000920 -0.000002562 -0.000003970 -0.000004566 -0.000000037 0.000000727 0.000000946 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization propiconazole_RS CONF187 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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/propiconazole_RS/gas/CONF187/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7616 1.7547 1.418 1.4478 1.409 1.429 1.3591 1.4463 1.352 1.3223 1.3196 1.364 1.5427 1.5391 1.5343 1.5252 1.0928 1.0895 1.0966 1.5342 1.0942 1.0979 1.0887 1.0892 1.4014 1.3981 1.5325 1.0931 1.0939 1.393 1.3904 1.0823 1.094 1.0952 1.0932 1.3895 1.0811 1.3897 1.082 1.0783 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6509 106.7377 122.1038 109.5126 128.2848 102.4264 102.6517 106.5764 110.678 110.7101 107.5612 111.3007 109.9268 102.7508 110.168 107.196 114.0786 111.0517 111.0775 103.3367 107.7105 110.4099 113.5673 111.7234 109.8329 113.9834 108.0799 107.8293 110.1458 109.5554 106.9876 112.7437 108.4687 108.4059 109.421 108.4721 109.2785 123.8094 118.9156 117.261 113.9444 108.756 108.3897 109.7254 109.6094 106.1122 122.2101 116.1175 121.6679 122.2469 118.0668 119.6863 111.957 111.1791 110.9377 107.7448 107.1673 107.647 119.0766 120.245 120.6783 118.7094 120.901 120.3896 110.3819 122.6313 126.9859 119.1282 119.8477 121.0234 115.0264 121.6623 123.309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -12.4081 -129.0769 108.7724 -8.0025 113.9181 -125.1034 29.4125 148.1398 -91.3905 -33.6813 -154.1493 85.9275 -176.9743 -0.3094 89.6621 -148.997 -30.4423 -86.332 35.0089 153.5635 0.3469 -179.3193 176.7475 -2.9187 0.1836 -179.2873 -0.2162 179.4319 0.015 179.4761 49.7429 -71.0555 169.8093 -66.3158 172.8858 53.7506 172.351 51.5527 -67.5826 48.9673 -132.4362 167.312 -14.0915 -73.6219 104.9746 25.0037 141.395 -93.6981 -94.2256 22.1658 147.0726 139.3275 -104.2811 20.6257 60.8237 -61.9807 -177.3116 175.7638 52.9595 -62.3714 -57.8028 179.3929 64.062 68.7522 -53.9858 -168.9308 -169.5788 67.6832 -47.2618 -52.1553 -174.8933 70.1617 0.7302 179.9216 -177.8878 1.3036 -179.9766 0.1317 -1.2884 178.8199 -63.1059 57.4662 177.2245 59.1005 179.6725 -60.5692 175.2498 -64.1781 55.5802 178.7983 -1.0794 -0.4397 179.6825 0.4007 -179.6751 -179.7093 0.2149 179.8079 -0.5066 -0.3149 179.3707 -179.7897 0.527 0.2857 -179.3976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00258 0.00298 0.00338 0.00473 0.00788 0.00872 0.01016 0.01267 0.01391 0.01750 0.01800 0.02145 0.02350 0.02430 0.02543 0.02720 0.03032 0.03457 0.03653 0.03675 0.03761 0.03819 0.03918 0.04107 0.04287 0.04457 0.04590 0.04638 0.05022 0.05211 0.05635 0.05896 0.06281 0.06824 0.07204 0.07250 0.07394 0.08484 0.09265 0.09639 0.10380 0.10532 0.10812 0.10832 0.11339 0.11581 0.11729 0.11816 0.12068 0.12110 0.12277 0.13360 0.14143 0.15501 0.15919 0.16038 0.16372 0.17266 0.18324 0.19281 0.20114 0.20358 0.20960 0.21997 0.22373 0.23322 0.23361 0.23894 0.24703 0.25206 0.25604 0.25964 0.26289 0.27553 0.28468 0.29162 0.30088 0.31478 0.31959 0.32194 0.32538 0.32717 0.32940 0.33062 0.33299 0.33577 0.33632 0.34024 0.34142 0.34373 0.34466 0.34946 0.35954 0.35992 0.36243 0.36490 0.36788 0.37161 0.37517 0.37862 0.41156 0.42489 0.44910 0.45208 0.46239 0.46367 0.50247 0.50906 0.52192 0.60127 Angle between quadratic step and forces= 76.46 degrees. 1 2 0.00047327 0.00000019 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.32893 3.31582 2.67962 2.73586 2.66268 2.70043 2.56837 2.73318 2.55499 2.49879 2.49378 2.57759 2.91537 2.90845 2.89944 2.88224 2.06504 2.05882 2.07231 2.89926 2.06768 2.07475 2.05730 2.05835 2.64829 2.64208 2.89604 2.06568 2.06715 2.63246 2.62739 2.04533 2.06728 2.06955 2.06585 2.62585 2.04299 2.62612 2.04464 2.03768 2.03947 1.91377 1.86292 2.13111 1.91136 2.23899 1.78768 1.79161 1.86011 1.93170 1.93226 1.87730 1.94256 1.91858 1.79334 1.92279 1.87092 1.99105 1.93822 1.93867 1.80357 1.87990 1.92702 1.98212 1.94994 1.91695 1.98939 1.88635 1.88198 1.92241 1.91210 1.86729 1.96775 1.89314 1.89204 1.90976 1.89320 1.90727 2.16088 2.07547 2.04659 1.98871 1.89815 1.89176 1.91507 1.91305 1.85201 2.13297 2.02663 2.12351 2.13361 2.06065 2.08892 1.95402 1.94044 1.93623 1.88050 1.87042 1.87879 2.07828 2.09867 2.10623 2.07187 2.11012 2.10119 1.92653 2.14032 2.21632 2.07918 2.09174 2.11226 2.00759 2.12341 2.15215 -0.21656 -2.25282 1.89844 -0.13967 1.98825 -2.18347 0.51334 2.58553 -1.59506 -0.58785 -2.69041 1.49972 -3.08878 -0.00540 1.56490 -2.60049 -0.53132 -1.50678 0.61102 2.68019 0.00606 -3.12971 3.08483 -0.05094 0.00320 -3.12915 -0.00377 3.13168 0.00026 3.13245 0.86818 -1.24015 2.96373 -1.15743 3.01743 0.93812 3.00809 0.89976 -1.17954 0.85464 -2.31145 2.92014 -0.24594 -1.28494 1.83215 0.43640 2.46781 -1.63534 -1.64455 0.38687 2.56690 2.43172 -1.82005 0.35999 1.06157 -1.08177 -3.09467 3.06766 0.92432 -1.08859 -1.00885 3.13100 1.11809 1.19995 -0.94223 -2.94840 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0.00033 0.00031 -0.00002 -0.00001 -0.00003 -0.00000 0.00003 0.00002 0.00035 0.00053 0.00062 0.00030 0.00048 0.00056 0.00022 0.00039 0.00048 0.00001 0.00005 0.00005 0.00009 0.00016 0.00021 0.00027 0.00023 0.00027 0.00024 0.00021 0.00025 0.00024 0.00021 0.00025 -0.00021 -0.00028 -0.00024 -0.00020 -0.00026 -0.00022 -0.00015 -0.00022 -0.00018 -0.00027 -0.00029 -0.00027 -0.00019 -0.00021 -0.00019 -0.00026 -0.00028 -0.00026 0.00006 0.00005 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 -0.00023 -0.00022 -0.00023 -0.00021 -0.00020 -0.00021 -0.00022 -0.00021 -0.00021 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00005 0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00004 3.32899 3.31589 2.67966 2.73589 2.66258 2.70050 2.56834 2.73316 2.55495 2.49875 2.49374 2.57755 2.91534 2.90839 2.89934 2.88222 2.06505 2.05883 2.07230 2.89925 2.06769 2.07476 2.05731 2.05837 2.64828 2.64211 2.89603 2.06567 2.06714 2.63248 2.62739 2.04533 2.06727 2.06955 2.06585 2.62585 2.04297 2.62610 2.04463 2.03771 2.03947 1.91374 1.86294 2.13113 1.91136 2.23898 1.78765 1.79159 1.86016 1.93160 1.93219 1.87737 1.94259 1.91860 1.79333 1.92281 1.87089 1.99106 1.93826 1.93863 1.80354 1.87988 1.92699 1.98213 1.95002 1.91692 1.98941 1.88639 1.88198 1.92243 1.91207 1.86724 1.96778 1.89303 1.89215 1.90968 1.89335 1.90716 2.16091 2.07549 2.04654 1.98870 1.89816 1.89174 1.91508 1.91306 1.85199 2.13295 2.02658 2.12357 2.13362 2.06065 2.08892 1.95402 1.94045 1.93623 1.88050 1.87041 1.87878 2.07821 2.09871 2.10626 2.07186 2.11012 2.10121 1.92654 2.14035 2.21628 2.07917 2.09170 2.11230 2.00762 2.12339 2.15213 -0.21615 -2.25247 1.89887 -0.14010 1.98784 -2.18393 0.51311 2.58525 -1.59526 -0.58788 -2.69044 1.49975 -3.08907 -0.00540 1.56390 -2.60165 -0.53260 -1.50812 0.60952 2.67856 0.00607 -3.12972 3.08515 -0.05064 0.00319 -3.12917 -0.00380 3.13168 0.00029 3.13247 0.86853 -1.23962 2.96435 -1.15713 3.01790 0.93869 3.00831 0.90015 -1.17906 0.85465 -2.31139 2.92019 -0.24586 -1.28478 1.83236 0.43666 2.46804 -1.63507 -1.64431 0.38707 2.56715 2.43196 -1.81984 0.36023 1.06136 -1.08204 -3.09491 3.06746 0.92405 -1.08881 -1.00900 3.13078 1.11791 1.19969 -0.94252 -2.94866 -2.95990 1.18108 -0.82506 -0.91054 -3.05274 1.22429 0.01280 3.14028 -3.10471 0.02276 -3.14124 0.00224 -0.02250 3.12098 -1.10164 1.00275 3.09292 1.03128 3.13567 -1.05734 3.05847 -1.12033 0.96984 3.12061 -0.01883 -0.00768 3.13606 0.00700 -3.13587 -3.13651 0.00380 3.13824 -0.00885 -0.00550 3.13059 -3.13793 0.00920 0.00494 -3.13112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.002420 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.841844e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2171.3791987990 39 39 39 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 -0.0495863711 0.000000 5.382611 0.000000 3.015005 6.756442 0.000000 4.583344 6.701065 2.266296 0.000000 4.399783 8.212918 2.832989 2.920661 0.000000 5.702424 9.072858 3.776590 3.160209 1.359121 0.000000 5.825446 10.255407 4.131801 4.652185 2.193696 2.266052 0.000000 3.203836 6.096814 1.417992 1.409029 2.489430 3.313034 4.386017 0.000000 4.334101 7.479724 1.447757 2.325449 3.631615 4.175972 4.558165 2.342528 0.000000 5.018372 7.092825 2.330378 1.429007 3.886264 4.111640 5.191366 2.277536 1.534316 0.000000 5.309924 8.960198 2.438220 3.215449 3.617626 3.907113 3.770531 3.374634 1.525218 2.567088 0.000000 3.465344 6.789050 2.436334 2.382686 1.446337 2.455303 3.599347 1.542746 3.524762 3.561072 4.089745 0.000000 2.774702 4.558767 2.433736 2.435099 3.820589 4.692953 5.812363 1.539087 3.345611 3.112383 4.661244 2.523362 0.000000 5.277532 9.596945 2.994372 4.473731 4.130110 4.655829 3.733897 4.228465 2.565626 3.942502 1.534223 4.728858 5.423998 0.000000 1.761594 4.011706 3.006926 3.751651 4.540741 5.634850 6.393255 2.594821 4.126622 4.272875 5.418238 3.255649 1.401417 5.853195 0.000000 4.043968 4.013076 3.581533 2.746071 4.760901 5.362375 6.834901 2.530706 4.129047 3.387586 5.495769 3.468608 1.398129 6.481532 2.390331 0.000000 5.732963 9.840436 3.800111 5.440964 5.534030 6.133308 5.234823 5.164630 3.193123 4.618133 2.571174 5.920195 6.093698 1.532516 6.347398 7.108301 0.000000 2.684083 2.717215 4.336705 4.862398 5.865696 6.915780 7.766180 3.874078 5.323443 5.322218 6.699480 4.514043 2.440151 7.143144 1.393037 2.773887 7.492165 0.000000 4.542203 2.727125 4.758677 4.127514 6.039459 6.692283 8.137023 3.832034 5.325764 4.633474 6.762799 4.672268 2.441773 7.672168 2.782900 1.390355 8.154235 2.419193 0.000000 4.525854 9.027070 3.135367 3.943777 1.352045 2.214226 1.319650 3.354774 3.906273 4.599203 3.532522 2.518546 4.670260 3.533142 5.131000 5.794532 4.959724 6.494881 7.036521 0.000000 3.988077 1.754654 5.046184 4.996702 6.494298 7.359263 8.531008 4.342226 5.816249 5.454835 7.270327 5.086021 2.804159 7.944270 2.398494 2.391776 8.307697 1.389540 1.389684 7.321632 0.000000 6.365165 10.214626 4.380563 4.193975 2.090251 1.322305 1.364003 4.288622 4.644038 4.871327 3.943118 3.485351 5.750792 4.389933 6.579763 6.543804 5.920643 7.919294 7.888108 2.095343 8.483307 0.000000 4.422594 7.361290 2.055627 3.196284 4.624027 5.255298 5.471512 3.086823 1.092772 2.180096 2.172382 4.393121 3.706004 2.818219 4.252104 4.444588 2.880224 5.298078 5.456356 4.782623 5.808884 5.679466 0.000000 6.056178 8.030283 3.230570 2.043589 4.291041 4.183043 5.322279 3.179760 2.208572 1.089480 2.660853 4.236124 4.125321 4.176953 5.339525 4.253074 4.890909 6.378190 5.489651 4.987403 6.425661 4.822913 2.849721 0.000000 5.130559 6.423039 2.885087 2.082697 4.787291 5.096388 6.228682 2.756107 2.191398 1.096621 3.453205 4.205598 3.037857 4.715252 4.130241 3.006452 5.126154 4.950128 4.049599 5.537000 4.900321 5.933133 2.361115 1.788923 0.000000 5.536287 9.201977 2.681207 2.961317 2.883674 2.920664 2.954323 3.254547 2.135260 2.737284 1.094171 3.622324 4.720063 2.169649 5.602014 5.519071 3.501901 6.934624 6.866455 2.902213 7.466803 2.907668 3.056184 2.680416 3.789775 0.000000 6.274836 9.555473 3.368828 3.755415 4.558436 4.624967 4.586996 4.203528 2.134745 2.807798 1.097910 5.030659 5.409702 2.164918 6.247012 6.063908 2.760985 7.458074 7.303159 4.533209 7.908196 4.605902 2.506394 2.544937 3.578829 1.761980 0.000000 2.759986 6.552544 2.777762 3.320308 2.067543 3.278348 3.943743 2.163842 4.106726 4.380555 4.711789 1.088678 2.683611 5.065987 2.920099 3.804627 6.162750 4.131885 4.806128 2.703428 4.925202 4.124380 4.823431 5.165398 4.917135 4.366019 5.731657 0.000000 4.217621 6.704006 3.351197 2.565277 2.067165 2.579720 4.225610 2.152056 4.279558 3.948163 4.882891 1.089233 2.800101 5.688057 3.675720 3.345833 6.901555 4.743446 4.490118 3.326385 5.070294 3.806920 5.172227 4.514932 4.509801 4.311178 5.722314 1.776140 0.000000 4.441008 9.131589 2.612776 4.423387 3.618988 4.408818 3.339522 3.856639 2.755977 4.177813 2.151099 4.156961 4.991278 1.093112 5.244985 6.193356 2.162015 6.555994 7.345435 2.869684 7.484346 4.203466 3.075326 4.620861 4.935136 2.537357 3.058071 4.298420 5.193639 0.000000 6.154855 10.603107 3.900773 5.143867 4.406483 4.723168 3.449096 5.005701 3.479233 4.699960 2.146938 5.277615 6.317272 1.093887 6.795454 7.362246 2.161114 8.120842 8.605633 3.633120 8.924608 4.158415 3.841622 4.747006 5.569024 2.403268 2.543050 5.646240 6.190118 1.747903 0.000000 4.904836 4.870407 3.825718 2.324803 4.708324 5.038741 6.742834 2.680395 4.099296 3.011858 5.349481 3.588521 2.133119 6.528582 3.367778 1.082340 7.245417 3.856182 2.143616 5.855687 3.374959 6.254474 4.548657 3.666558 2.682816 5.263394 5.794042 4.190099 3.298869 6.377340 7.330218 0.000000 5.130684 8.973887 3.468407 5.236773 5.676550 6.414691 5.766018 4.849840 2.939106 4.361776 2.878145 5.791452 5.537090 2.190677 5.670883 6.525241 1.093955 6.708007 7.452929 5.255924 7.516691 6.410140 2.315195 4.818452 4.667075 3.900394 3.142775 5.964439 6.768750 2.520781 3.083020 6.768051 0.000000 6.674484 10.441700 4.493663 5.808759 6.192962 6.609295 5.830189 5.773980 3.575400 4.801217 2.824114 6.622450 6.727013 2.181902 7.113620 7.602649 1.095158 8.227951 8.658977 5.709432 8.924406 6.363919 3.212383 4.866361 5.267638 3.772507 2.566726 6.990898 7.535103 3.078937 2.540930 7.622720 1.768160 0.000000 6.093218 10.500436 4.566574 6.375536 6.110723 6.776005 5.556705 5.960407 4.180077 5.651236 3.514234 6.567486 6.858556 2.177399 6.952619 7.963594 1.093199 8.077272 8.972133 5.333833 9.005860 6.427288 3.869915 5.952540 6.164490 4.323301 3.762301 6.676616 7.597544 2.514471 2.481996 8.176337 1.760056 1.766447 0.000000 2.789419 2.859542 5.028432 5.836843 6.564406 7.704944 8.348958 4.744061 6.074437 6.249712 7.399431 5.267918 3.416062 7.660135 2.150931 3.854974 7.904021 1.081106 3.399827 7.045543 2.152336 8.634979 5.956763 7.324768 5.891635 7.687283 8.193100 4.711898 5.570111 6.993914 8.640300 4.937246 7.078647 8.701855 8.372786 0.000000 5.623816 2.871296 5.668822 4.731291 6.842467 7.350855 8.958148 4.686828 6.081723 5.189566 7.504972 5.511099 3.420915 8.523525 3.864864 2.156125 8.995321 3.398682 1.081976 7.918954 2.150156 8.588732 6.208261 5.915067 4.512199 7.582250 7.945612 5.738774 5.187970 8.273423 9.440349 2.482071 8.299089 9.418203 9.861081 4.292840 0.000000 3.879222 8.792441 3.066094 4.417795 2.136128 3.239170 2.148574 3.535374 4.032596 4.965303 3.799419 2.839181 4.646837 3.457012 4.816563 5.916952 4.698852 6.150652 7.055425 1.078296 7.139190 3.153649 4.726492 5.511151 5.795248 3.453510 4.865233 2.646994 3.792498 2.538995 3.685186 6.163085 4.899531 5.593627 4.925616 6.559990 8.018471 0.000000 7.436524 11.143797 5.326672 4.919278 3.130775 2.100342 2.154545 5.218808 5.402300 5.513293 4.546798 4.474175 6.689370 5.034174 7.593636 7.376256 6.538522 8.921336 8.733630 3.136436 9.415788 1.079239 6.434882 5.269046 6.588635 3.478990 5.014967 5.163669 4.663623 5.008701 4.630882 6.973773 7.128790 6.848176 7.038329 9.669138 9.364792 4.166346 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397639 0.1378615 0.1317136 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= 602 RedAO= T EigKep= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.71D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24379147091 -1817.24379147 1 1.811394430920e+03 -8.618702586274e+03 2.818734751455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.97% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.60D+02 6.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.71D+01 8.23D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.81D-01 4.77D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.17D-03 3.14D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.37D-06 2.78D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.27D-08 1.19D-05. 43 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.84D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.37D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.341 0.619 176.652 -7.487 16.921 199.874 392.370 3.109 262.841 -11.452 45.116 338.862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96089.200S Thu Sep 16 15:13:13 2021 7.02903912e-01 6.19158536e-01 -7.05673927e-01 2.93341116e+02 6.18524720e-01 1.76652181e+02 -7.48656523e+00 1.69211991e+01 1.99873538e+02 -3.4793 -0.0025 -0.0017 -0.0015 2.2253 4.1288 28.3362 29.4328 44.9766 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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-0.000001746 -0.000002143 -0.000000930 -0.000002563 -0.000003966 -0.000004559 -0.000000039 0.000000731 0.000000953 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF187/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2171.3791987990 39 39 39 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 -0.0495863711 0.000000 5.382611 0.000000 3.015005 6.756442 0.000000 4.583344 6.701065 2.266296 0.000000 4.399783 8.212918 2.832989 2.920661 0.000000 5.702424 9.072858 3.776590 3.160209 1.359121 0.000000 5.825446 10.255407 4.131801 4.652185 2.193696 2.266052 0.000000 3.203836 6.096814 1.417992 1.409029 2.489430 3.313034 4.386017 0.000000 4.334101 7.479724 1.447757 2.325449 3.631615 4.175972 4.558165 2.342528 0.000000 5.018372 7.092825 2.330378 1.429007 3.886264 4.111640 5.191366 2.277536 1.534316 0.000000 5.309924 8.960198 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2.773887 7.492165 0.000000 4.542203 2.727125 4.758677 4.127514 6.039459 6.692283 8.137023 3.832034 5.325764 4.633474 6.762799 4.672268 2.441773 7.672168 2.782900 1.390355 8.154235 2.419193 0.000000 4.525854 9.027070 3.135367 3.943777 1.352045 2.214226 1.319650 3.354774 3.906273 4.599203 3.532522 2.518546 4.670260 3.533142 5.131000 5.794532 4.959724 6.494881 7.036521 0.000000 3.988077 1.754654 5.046184 4.996702 6.494298 7.359263 8.531008 4.342226 5.816249 5.454835 7.270327 5.086021 2.804159 7.944270 2.398494 2.391776 8.307697 1.389540 1.389684 7.321632 0.000000 6.365165 10.214626 4.380563 4.193975 2.090251 1.322305 1.364003 4.288622 4.644038 4.871327 3.943118 3.485351 5.750792 4.389933 6.579763 6.543804 5.920643 7.919294 7.888108 2.095343 8.483307 0.000000 4.422594 7.361290 2.055627 3.196284 4.624027 5.255298 5.471512 3.086823 1.092772 2.180096 2.172382 4.393121 3.706004 2.818219 4.252104 4.444588 2.880224 5.298078 5.456356 4.782623 5.808884 5.679466 0.000000 6.056178 8.030283 3.230570 2.043589 4.291041 4.183043 5.322279 3.179760 2.208572 1.089480 2.660853 4.236124 4.125321 4.176953 5.339525 4.253074 4.890909 6.378190 5.489651 4.987403 6.425661 4.822913 2.849721 0.000000 5.130559 6.423039 2.885087 2.082697 4.787291 5.096388 6.228682 2.756107 2.191398 1.096621 3.453205 4.205598 3.037857 4.715252 4.130241 3.006452 5.126154 4.950128 4.049599 5.537000 4.900321 5.933133 2.361115 1.788923 0.000000 5.536287 9.201977 2.681207 2.961317 2.883674 2.920664 2.954323 3.254547 2.135260 2.737284 1.094171 3.622324 4.720063 2.169649 5.602014 5.519071 3.501901 6.934624 6.866455 2.902213 7.466803 2.907668 3.056184 2.680416 3.789775 0.000000 6.274836 9.555473 3.368828 3.755415 4.558436 4.624967 4.586996 4.203528 2.134745 2.807798 1.097910 5.030659 5.409702 2.164918 6.247012 6.063908 2.760985 7.458074 7.303159 4.533209 7.908196 4.605902 2.506394 2.544937 3.578829 1.761980 0.000000 2.759986 6.552544 2.777762 3.320308 2.067543 3.278348 3.943743 2.163842 4.106726 4.380555 4.711789 1.088678 2.683611 5.065987 2.920099 3.804627 6.162750 4.131885 4.806128 2.703428 4.925202 4.124380 4.823431 5.165398 4.917135 4.366019 5.731657 0.000000 4.217621 6.704006 3.351197 2.565277 2.067165 2.579720 4.225610 2.152056 4.279558 3.948163 4.882891 1.089233 2.800101 5.688057 3.675720 3.345833 6.901555 4.743446 4.490118 3.326385 5.070294 3.806920 5.172227 4.514932 4.509801 4.311178 5.722314 1.776140 0.000000 4.441008 9.131589 2.612776 4.423387 3.618988 4.408818 3.339522 3.856639 2.755977 4.177813 2.151099 4.156961 4.991278 1.093112 5.244985 6.193356 2.162015 6.555994 7.345435 2.869684 7.484346 4.203466 3.075326 4.620861 4.935136 2.537357 3.058071 4.298420 5.193639 0.000000 6.154855 10.603107 3.900773 5.143867 4.406483 4.723168 3.449096 5.005701 3.479233 4.699960 2.146938 5.277615 6.317272 1.093887 6.795454 7.362246 2.161114 8.120842 8.605633 3.633120 8.924608 4.158415 3.841622 4.747006 5.569024 2.403268 2.543050 5.646240 6.190118 1.747903 0.000000 4.904836 4.870407 3.825718 2.324803 4.708324 5.038741 6.742834 2.680395 4.099296 3.011858 5.349481 3.588521 2.133119 6.528582 3.367778 1.082340 7.245417 3.856182 2.143616 5.855687 3.374959 6.254474 4.548657 3.666558 2.682816 5.263394 5.794042 4.190099 3.298869 6.377340 7.330218 0.000000 5.130684 8.973887 3.468407 5.236773 5.676550 6.414691 5.766018 4.849840 2.939106 4.361776 2.878145 5.791452 5.537090 2.190677 5.670883 6.525241 1.093955 6.708007 7.452929 5.255924 7.516691 6.410140 2.315195 4.818452 4.667075 3.900394 3.142775 5.964439 6.768750 2.520781 3.083020 6.768051 0.000000 6.674484 10.441700 4.493663 5.808759 6.192962 6.609295 5.830189 5.773980 3.575400 4.801217 2.824114 6.622450 6.727013 2.181902 7.113620 7.602649 1.095158 8.227951 8.658977 5.709432 8.924406 6.363919 3.212383 4.866361 5.267638 3.772507 2.566726 6.990898 7.535103 3.078937 2.540930 7.622720 1.768160 0.000000 6.093218 10.500436 4.566574 6.375536 6.110723 6.776005 5.556705 5.960407 4.180077 5.651236 3.514234 6.567486 6.858556 2.177399 6.952619 7.963594 1.093199 8.077272 8.972133 5.333833 9.005860 6.427288 3.869915 5.952540 6.164490 4.323301 3.762301 6.676616 7.597544 2.514471 2.481996 8.176337 1.760056 1.766447 0.000000 2.789419 2.859542 5.028432 5.836843 6.564406 7.704944 8.348958 4.744061 6.074437 6.249712 7.399431 5.267918 3.416062 7.660135 2.150931 3.854974 7.904021 1.081106 3.399827 7.045543 2.152336 8.634979 5.956763 7.324768 5.891635 7.687283 8.193100 4.711898 5.570111 6.993914 8.640300 4.937246 7.078647 8.701855 8.372786 0.000000 5.623816 2.871296 5.668822 4.731291 6.842467 7.350855 8.958148 4.686828 6.081723 5.189566 7.504972 5.511099 3.420915 8.523525 3.864864 2.156125 8.995321 3.398682 1.081976 7.918954 2.150156 8.588732 6.208261 5.915067 4.512199 7.582250 7.945612 5.738774 5.187970 8.273423 9.440349 2.482071 8.299089 9.418203 9.861081 4.292840 0.000000 3.879222 8.792441 3.066094 4.417795 2.136128 3.239170 2.148574 3.535374 4.032596 4.965303 3.799419 2.839181 4.646837 3.457012 4.816563 5.916952 4.698852 6.150652 7.055425 1.078296 7.139190 3.153649 4.726492 5.511151 5.795248 3.453510 4.865233 2.646994 3.792498 2.538995 3.685186 6.163085 4.899531 5.593627 4.925616 6.559990 8.018471 0.000000 7.436524 11.143797 5.326672 4.919278 3.130775 2.100342 2.154545 5.218808 5.402300 5.513293 4.546798 4.474175 6.689370 5.034174 7.593636 7.376256 6.538522 8.921336 8.733630 3.136436 9.415788 1.079239 6.434882 5.269046 6.588635 3.478990 5.014967 5.163669 4.663623 5.008701 4.630882 6.973773 7.128790 6.848176 7.038329 9.669138 9.364792 4.166346 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397639 0.1378615 0.1317136 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= 602 RedAO= T EigKep= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.71D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24379147065 -1817.24379147 1 1.811394431058e+03 -8.618702587393e+03 2.818734752437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT738.800S Thu Sep 16 15:13:45 2021 GINC-DEPAZ12 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2437915 RMSD=5.666e-09 Dipole=0.6684742,-0.7122933,0.6489885 Quadrupole=-7.3616633,0.3185785,7.0430848,6.4950818,-2.5180192,-2.6426881 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9418599672 -0.6147382918 -2.3234072756 0 5.7833268618 -0.5206549577 0.0268784749 0 -0.9708643365 -0.6937770847 0.0058616237 0 -0.5740653827 0.5900554749 1.8308057324 0 -2.0562881265 1.9031523319 -0.3160648899 0 -2.715683578 2.5926923032 0.6518923392 0 -4.1737847339 1.7643064203 -0.8721517879 0 -0.2242861704 0.4158682061 0.477042127 0 -1.5635152292 -1.3930327681 1.1264894671 0 -0.9207767859 -0.7010467001 2.3356904145 0 -3.083247806 -1.2738482464 1.0765009148 0 -0.6246622314 1.7012727361 -0.2762841531 0 1.2855409285 0.1632164084 0.3177366952 0 -3.7149284428 -1.8769944739 -0.1848614226 0 1.8789031475 -0.2944901852 -0.8664909254 0 2.1328033805 0.42697972 1.3981722809 0 -3.6206296331 -3.4048558668 -0.2580262448 0 3.2523777488 -0.5067355441 -0.9617377694 0 3.506632977 0.2243187312 1.3302937159 0 -2.9464762484 1.4158475629 -1.2094428969 0 4.0537829002 -0.2489406761 0.1437549047 0 -3.9771636336 2.4812772069 0.2714374025 0 -1.2487698415 -2.4372994634 1.058714542 0 -1.6059939472 -0.5574366518 3.1704480169 0 -0.0239204778 -1.2314825224 2.6775455807 0 -3.3436485479 -0.2142924587 1.1586228419 0 -3.4890786016 -1.7737606021 1.9657676932 0 -0.2548324036 1.651550471 -1.2990124345 0 -0.1711534971 2.5529350002 0.2291156707 0 -3.23672483 -1.4353638378 -1.0630279731 0 -4.7645599406 -1.5716219441 -0.2249835849 0 1.6904987003 0.7996245304 2.3130284494 0 -2.5832279349 -3.7488761304 -0.3047801494 0 -4.0883062873 -3.8723927849 0.6149332021 0 -4.1272061949 -3.7853054769 -1.1489372508 0 3.6852449321 -0.8652077486 -1.8852710139 0 4.1415064802 0.4308449858 2.1817364493 0 -2.6509594423 0.824465443 -2.0612990032 0 -4.7798467233 2.937369632 0.8303982372 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF187/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2171.3791987990 39 39 39 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 -0.0495863711 0.000000 5.382611 0.000000 3.015005 6.756442 0.000000 4.583344 6.701065 2.266296 0.000000 4.399783 8.212918 2.832989 2.920661 0.000000 5.702424 9.072858 3.776590 3.160209 1.359121 0.000000 5.825446 10.255407 4.131801 4.652185 2.193696 2.266052 0.000000 3.203836 6.096814 1.417992 1.409029 2.489430 3.313034 4.386017 0.000000 4.334101 7.479724 1.447757 2.325449 3.631615 4.175972 4.558165 2.342528 0.000000 5.018372 7.092825 2.330378 1.429007 3.886264 4.111640 5.191366 2.277536 1.534316 0.000000 5.309924 8.960198 2.438220 3.215449 3.617626 3.907113 3.770531 3.374634 1.525218 2.567088 0.000000 3.465344 6.789050 2.436334 2.382686 1.446337 2.455303 3.599347 1.542746 3.524762 3.561072 4.089745 0.000000 2.774702 4.558767 2.433736 2.435099 3.820589 4.692953 5.812363 1.539087 3.345611 3.112383 4.661244 2.523362 0.000000 5.277532 9.596945 2.994372 4.473731 4.130110 4.655829 3.733897 4.228465 2.565626 3.942502 1.534223 4.728858 5.423998 0.000000 1.761594 4.011706 3.006926 3.751651 4.540741 5.634850 6.393255 2.594821 4.126622 4.272875 5.418238 3.255649 1.401417 5.853195 0.000000 4.043968 4.013076 3.581533 2.746071 4.760901 5.362375 6.834901 2.530706 4.129047 3.387586 5.495769 3.468608 1.398129 6.481532 2.390331 0.000000 5.732963 9.840436 3.800111 5.440964 5.534030 6.133308 5.234823 5.164630 3.193123 4.618133 2.571174 5.920195 6.093698 1.532516 6.347398 7.108301 0.000000 2.684083 2.717215 4.336705 4.862398 5.865696 6.915780 7.766180 3.874078 5.323443 5.322218 6.699480 4.514043 2.440151 7.143144 1.393037 2.773887 7.492165 0.000000 4.542203 2.727125 4.758677 4.127514 6.039459 6.692283 8.137023 3.832034 5.325764 4.633474 6.762799 4.672268 2.441773 7.672168 2.782900 1.390355 8.154235 2.419193 0.000000 4.525854 9.027070 3.135367 3.943777 1.352045 2.214226 1.319650 3.354774 3.906273 4.599203 3.532522 2.518546 4.670260 3.533142 5.131000 5.794532 4.959724 6.494881 7.036521 0.000000 3.988077 1.754654 5.046184 4.996702 6.494298 7.359263 8.531008 4.342226 5.816249 5.454835 7.270327 5.086021 2.804159 7.944270 2.398494 2.391776 8.307697 1.389540 1.389684 7.321632 0.000000 6.365165 10.214626 4.380563 4.193975 2.090251 1.322305 1.364003 4.288622 4.644038 4.871327 3.943118 3.485351 5.750792 4.389933 6.579763 6.543804 5.920643 7.919294 7.888108 2.095343 8.483307 0.000000 4.422594 7.361290 2.055627 3.196284 4.624027 5.255298 5.471512 3.086823 1.092772 2.180096 2.172382 4.393121 3.706004 2.818219 4.252104 4.444588 2.880224 5.298078 5.456356 4.782623 5.808884 5.679466 0.000000 6.056178 8.030283 3.230570 2.043589 4.291041 4.183043 5.322279 3.179760 2.208572 1.089480 2.660853 4.236124 4.125321 4.176953 5.339525 4.253074 4.890909 6.378190 5.489651 4.987403 6.425661 4.822913 2.849721 0.000000 5.130559 6.423039 2.885087 2.082697 4.787291 5.096388 6.228682 2.756107 2.191398 1.096621 3.453205 4.205598 3.037857 4.715252 4.130241 3.006452 5.126154 4.950128 4.049599 5.537000 4.900321 5.933133 2.361115 1.788923 0.000000 5.536287 9.201977 2.681207 2.961317 2.883674 2.920664 2.954323 3.254547 2.135260 2.737284 1.094171 3.622324 4.720063 2.169649 5.602014 5.519071 3.501901 6.934624 6.866455 2.902213 7.466803 2.907668 3.056184 2.680416 3.789775 0.000000 6.274836 9.555473 3.368828 3.755415 4.558436 4.624967 4.586996 4.203528 2.134745 2.807798 1.097910 5.030659 5.409702 2.164918 6.247012 6.063908 2.760985 7.458074 7.303159 4.533209 7.908196 4.605902 2.506394 2.544937 3.578829 1.761980 0.000000 2.759986 6.552544 2.777762 3.320308 2.067543 3.278348 3.943743 2.163842 4.106726 4.380555 4.711789 1.088678 2.683611 5.065987 2.920099 3.804627 6.162750 4.131885 4.806128 2.703428 4.925202 4.124380 4.823431 5.165398 4.917135 4.366019 5.731657 0.000000 4.217621 6.704006 3.351197 2.565277 2.067165 2.579720 4.225610 2.152056 4.279558 3.948163 4.882891 1.089233 2.800101 5.688057 3.675720 3.345833 6.901555 4.743446 4.490118 3.326385 5.070294 3.806920 5.172227 4.514932 4.509801 4.311178 5.722314 1.776140 0.000000 4.441008 9.131589 2.612776 4.423387 3.618988 4.408818 3.339522 3.856639 2.755977 4.177813 2.151099 4.156961 4.991278 1.093112 5.244985 6.193356 2.162015 6.555994 7.345435 2.869684 7.484346 4.203466 3.075326 4.620861 4.935136 2.537357 3.058071 4.298420 5.193639 0.000000 6.154855 10.603107 3.900773 5.143867 4.406483 4.723168 3.449096 5.005701 3.479233 4.699960 2.146938 5.277615 6.317272 1.093887 6.795454 7.362246 2.161114 8.120842 8.605633 3.633120 8.924608 4.158415 3.841622 4.747006 5.569024 2.403268 2.543050 5.646240 6.190118 1.747903 0.000000 4.904836 4.870407 3.825718 2.324803 4.708324 5.038741 6.742834 2.680395 4.099296 3.011858 5.349481 3.588521 2.133119 6.528582 3.367778 1.082340 7.245417 3.856182 2.143616 5.855687 3.374959 6.254474 4.548657 3.666558 2.682816 5.263394 5.794042 4.190099 3.298869 6.377340 7.330218 0.000000 5.130684 8.973887 3.468407 5.236773 5.676550 6.414691 5.766018 4.849840 2.939106 4.361776 2.878145 5.791452 5.537090 2.190677 5.670883 6.525241 1.093955 6.708007 7.452929 5.255924 7.516691 6.410140 2.315195 4.818452 4.667075 3.900394 3.142775 5.964439 6.768750 2.520781 3.083020 6.768051 0.000000 6.674484 10.441700 4.493663 5.808759 6.192962 6.609295 5.830189 5.773980 3.575400 4.801217 2.824114 6.622450 6.727013 2.181902 7.113620 7.602649 1.095158 8.227951 8.658977 5.709432 8.924406 6.363919 3.212383 4.866361 5.267638 3.772507 2.566726 6.990898 7.535103 3.078937 2.540930 7.622720 1.768160 0.000000 6.093218 10.500436 4.566574 6.375536 6.110723 6.776005 5.556705 5.960407 4.180077 5.651236 3.514234 6.567486 6.858556 2.177399 6.952619 7.963594 1.093199 8.077272 8.972133 5.333833 9.005860 6.427288 3.869915 5.952540 6.164490 4.323301 3.762301 6.676616 7.597544 2.514471 2.481996 8.176337 1.760056 1.766447 0.000000 2.789419 2.859542 5.028432 5.836843 6.564406 7.704944 8.348958 4.744061 6.074437 6.249712 7.399431 5.267918 3.416062 7.660135 2.150931 3.854974 7.904021 1.081106 3.399827 7.045543 2.152336 8.634979 5.956763 7.324768 5.891635 7.687283 8.193100 4.711898 5.570111 6.993914 8.640300 4.937246 7.078647 8.701855 8.372786 0.000000 5.623816 2.871296 5.668822 4.731291 6.842467 7.350855 8.958148 4.686828 6.081723 5.189566 7.504972 5.511099 3.420915 8.523525 3.864864 2.156125 8.995321 3.398682 1.081976 7.918954 2.150156 8.588732 6.208261 5.915067 4.512199 7.582250 7.945612 5.738774 5.187970 8.273423 9.440349 2.482071 8.299089 9.418203 9.861081 4.292840 0.000000 3.879222 8.792441 3.066094 4.417795 2.136128 3.239170 2.148574 3.535374 4.032596 4.965303 3.799419 2.839181 4.646837 3.457012 4.816563 5.916952 4.698852 6.150652 7.055425 1.078296 7.139190 3.153649 4.726492 5.511151 5.795248 3.453510 4.865233 2.646994 3.792498 2.538995 3.685186 6.163085 4.899531 5.593627 4.925616 6.559990 8.018471 0.000000 7.436524 11.143797 5.326672 4.919278 3.130775 2.100342 2.154545 5.218808 5.402300 5.513293 4.546798 4.474175 6.689370 5.034174 7.593636 7.376256 6.538522 8.921336 8.733630 3.136436 9.415788 1.079239 6.434882 5.269046 6.588635 3.478990 5.014967 5.163669 4.663623 5.008701 4.630882 6.973773 7.128790 6.848176 7.038329 9.669138 9.364792 4.166346 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397639 0.1378615 0.1317136 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= 602 RedAO= T EigKep= 2.50D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.71D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24379147065 -1817.24379147 1 1.811394431058e+03 -8.618702587393e+03 2.818734752437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9647 249.73 0.0039 0.000 86 90 0.17063 87 90 0.34838 88 90 0.11313 88 91 0.19684 89 91 0.51455 -1817.06134032 2 Singlet-A 5.3716 230.81 0.1097 0.000 87 91 -0.13912 88 90 -0.24519 89 90 0.62320 3 Singlet-A 5.4759 226.42 0.0229 0.000 83 90 -0.10627 85 90 -0.33248 86 90 -0.22851 87 90 0.37717 87 91 0.11258 88 90 -0.35054 89 90 -0.17862 4 Singlet-A 5.5137 224.87 0.0026 0.000 85 91 0.19175 86 91 0.10507 87 91 -0.28321 88 91 0.52518 89 91 -0.26977 5 Singlet-A 5.6314 220.17 0.0092 0.000 85 90 -0.28417 86 90 -0.24516 87 90 0.10805 87 91 -0.31395 88 90 0.41748 88 91 -0.23424 6 Singlet-A 5.6479 219.52 0.0142 0.000 85 90 0.10105 85 91 0.37225 86 91 0.31934 87 90 -0.14419 87 91 -0.23644 88 90 -0.25690 88 91 -0.17157 89 91 0.23769 7 Singlet-A 5.8025 213.67 0.0022 0.000 88 92 0.26215 89 92 0.61187 89 93 0.15769 8 Singlet-A 5.8258 212.82 0.0013 0.000 85 90 -0.43826 85 93 -0.10927 86 90 0.45892 86 93 0.14017 86 94 -0.10009 9 Singlet-A 5.9455 208.53 0.0027 0.000 85 91 -0.47127 86 91 0.49086 10 Singlet-A 6.0090 206.33 0.0327 0.000 83 90 0.23257 84 90 0.57343 84 91 0.12598 87 90 0.15666 88 91 -0.10587 PT39685.600S Thu Sep 16 15:41:23 2021 GINC-DEPAZ12 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2437915 RMSD=5.872e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9418599672 -0.6147382918 -2.3234072756 0 5.7833268618 -0.5206549577 0.0268784749 0 -0.9708643365 -0.6937770847 0.0058616237 0 -0.5740653827 0.5900554749 1.8308057324 0 -2.0562881265 1.9031523319 -0.3160648899 0 -2.715683578 2.5926923032 0.6518923392 0 -4.1737847339 1.7643064203 -0.8721517879 0 -0.2242861704 0.4158682061 0.477042127 0 -1.5635152292 -1.3930327681 1.1264894671 0 -0.9207767859 -0.7010467001 2.3356904145 0 -3.083247806 -1.2738482464 1.0765009148 0 -0.6246622314 1.7012727361 -0.2762841531 0 1.2855409285 0.1632164084 0.3177366952 0 -3.7149284428 -1.8769944739 -0.1848614226 0 1.8789031475 -0.2944901852 -0.8664909254 0 2.1328033805 0.42697972 1.3981722809 0 -3.6206296331 -3.4048558668 -0.2580262448 0 3.2523777488 -0.5067355441 -0.9617377694 0 3.506632977 0.2243187312 1.3302937159 0 -2.9464762484 1.4158475629 -1.2094428969 0 4.0537829002 -0.2489406761 0.1437549047 0 -3.9771636336 2.4812772069 0.2714374025 0 -1.2487698415 -2.4372994634 1.058714542 0 -1.6059939472 -0.5574366518 3.1704480169 0 -0.0239204778 -1.2314825224 2.6775455807 0 -3.3436485479 -0.2142924587 1.1586228419 0 -3.4890786016 -1.7737606021 1.9657676932 0 -0.2548324036 1.651550471 -1.2990124345 0 -0.1711534971 2.5529350002 0.2291156707 0 -3.23672483 -1.4353638378 -1.0630279731 0 -4.7645599406 -1.5716219441 -0.2249835849 0 1.6904987003 0.7996245304 2.3130284494 0 -2.5832279349 -3.7488761304 -0.3047801494 0 -4.0883062873 -3.8723927849 0.6149332021 0 -4.1272061949 -3.7853054769 -1.1489372508 0 3.6852449321 -0.8652077486 -1.8852710139 0 4.1415064802 0.4308449858 2.1817364493 0 -2.6509594423 0.824465443 -2.0612990032 0 -4.7798467233 2.937369632 0.8303982372 Gaussian 16 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF187/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF187 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2171.3791987990 39 39 39 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 -0.0495863711 0.000000 5.382611 0.000000 3.015005 6.756442 0.000000 4.583344 6.701065 2.266296 0.000000 4.399783 8.212918 2.832989 2.920661 0.000000 5.702424 9.072858 3.776590 3.160209 1.359121 0.000000 5.825446 10.255407 4.131801 4.652185 2.193696 2.266052 0.000000 3.203836 6.096814 1.417992 1.409029 2.489430 3.313034 4.386017 0.000000 4.334101 7.479724 1.447757 2.325449 3.631615 4.175972 4.558165 2.342528 0.000000 5.018372 7.092825 2.330378 1.429007 3.886264 4.111640 5.191366 2.277536 1.534316 0.000000 5.309924 8.960198 2.438220 3.215449 3.617626 3.907113 3.770531 3.374634 1.525218 2.567088 0.000000 3.465344 6.789050 2.436334 2.382686 1.446337 2.455303 3.599347 1.542746 3.524762 3.561072 4.089745 0.000000 2.774702 4.558767 2.433736 2.435099 3.820589 4.692953 5.812363 1.539087 3.345611 3.112383 4.661244 2.523362 0.000000 5.277532 9.596945 2.994372 4.473731 4.130110 4.655829 3.733897 4.228465 2.565626 3.942502 1.534223 4.728858 5.423998 0.000000 1.761594 4.011706 3.006926 3.751651 4.540741 5.634850 6.393255 2.594821 4.126622 4.272875 5.418238 3.255649 1.401417 5.853195 0.000000 4.043968 4.013076 3.581533 2.746071 4.760901 5.362375 6.834901 2.530706 4.129047 3.387586 5.495769 3.468608 1.398129 6.481532 2.390331 0.000000 5.732963 9.840436 3.800111 5.440964 5.534030 6.133308 5.234823 5.164630 3.193123 4.618133 2.571174 5.920195 6.093698 1.532516 6.347398 7.108301 0.000000 2.684083 2.717215 4.336705 4.862398 5.865696 6.915780 7.766180 3.874078 5.323443 5.322218 6.699480 4.514043 2.440151 7.143144 1.393037 2.773887 7.492165 0.000000 4.542203 2.727125 4.758677 4.127514 6.039459 6.692283 8.137023 3.832034 5.325764 4.633474 6.762799 4.672268 2.441773 7.672168 2.782900 1.390355 8.154235 2.419193 0.000000 4.525854 9.027070 3.135367 3.943777 1.352045 2.214226 1.319650 3.354774 3.906273 4.599203 3.532522 2.518546 4.670260 3.533142 5.131000 5.794532 4.959724 6.494881 7.036521 0.000000 3.988077 1.754654 5.046184 4.996702 6.494298 7.359263 8.531008 4.342226 5.816249 5.454835 7.270327 5.086021 2.804159 7.944270 2.398494 2.391776 8.307697 1.389540 1.389684 7.321632 0.000000 6.365165 10.214626 4.380563 4.193975 2.090251 1.322305 1.364003 4.288622 4.644038 4.871327 3.943118 3.485351 5.750792 4.389933 6.579763 6.543804 5.920643 7.919294 7.888108 2.095343 8.483307 0.000000 4.422594 7.361290 2.055627 3.196284 4.624027 5.255298 5.471512 3.086823 1.092772 2.180096 2.172382 4.393121 3.706004 2.818219 4.252104 4.444588 2.880224 5.298078 5.456356 4.782623 5.808884 5.679466 0.000000 6.056178 8.030283 3.230570 2.043589 4.291041 4.183043 5.322279 3.179760 2.208572 1.089480 2.660853 4.236124 4.125321 4.176953 5.339525 4.253074 4.890909 6.378190 5.489651 4.987403 6.425661 4.822913 2.849721 0.000000 5.130559 6.423039 2.885087 2.082697 4.787291 5.096388 6.228682 2.756107 2.191398 1.096621 3.453205 4.205598 3.037857 4.715252 4.130241 3.006452 5.126154 4.950128 4.049599 5.537000 4.900321 5.933133 2.361115 1.788923 0.000000 5.536287 9.201977 2.681207 2.961317 2.883674 2.920664 2.954323 3.254547 2.135260 2.737284 1.094171 3.622324 4.720063 2.169649 5.602014 5.519071 3.501901 6.934624 6.866455 2.902213 7.466803 2.907668 3.056184 2.680416 3.789775 0.000000 6.274836 9.555473 3.368828 3.755415 4.558436 4.624967 4.586996 4.203528 2.134745 2.807798 1.097910 5.030659 5.409702 2.164918 6.247012 6.063908 2.760985 7.458074 7.303159 4.533209 7.908196 4.605902 2.506394 2.544937 3.578829 1.761980 0.000000 2.759986 6.552544 2.777762 3.320308 2.067543 3.278348 3.943743 2.163842 4.106726 4.380555 4.711789 1.088678 2.683611 5.065987 2.920099 3.804627 6.162750 4.131885 4.806128 2.703428 4.925202 4.124380 4.823431 5.165398 4.917135 4.366019 5.731657 0.000000 4.217621 6.704006 3.351197 2.565277 2.067165 2.579720 4.225610 2.152056 4.279558 3.948163 4.882891 1.089233 2.800101 5.688057 3.675720 3.345833 6.901555 4.743446 4.490118 3.326385 5.070294 3.806920 5.172227 4.514932 4.509801 4.311178 5.722314 1.776140 0.000000 4.441008 9.131589 2.612776 4.423387 3.618988 4.408818 3.339522 3.856639 2.755977 4.177813 2.151099 4.156961 4.991278 1.093112 5.244985 6.193356 2.162015 6.555994 7.345435 2.869684 7.484346 4.203466 3.075326 4.620861 4.935136 2.537357 3.058071 4.298420 5.193639 0.000000 6.154855 10.603107 3.900773 5.143867 4.406483 4.723168 3.449096 5.005701 3.479233 4.699960 2.146938 5.277615 6.317272 1.093887 6.795454 7.362246 2.161114 8.120842 8.605633 3.633120 8.924608 4.158415 3.841622 4.747006 5.569024 2.403268 2.543050 5.646240 6.190118 1.747903 0.000000 4.904836 4.870407 3.825718 2.324803 4.708324 5.038741 6.742834 2.680395 4.099296 3.011858 5.349481 3.588521 2.133119 6.528582 3.367778 1.082340 7.245417 3.856182 2.143616 5.855687 3.374959 6.254474 4.548657 3.666558 2.682816 5.263394 5.794042 4.190099 3.298869 6.377340 7.330218 0.000000 5.130684 8.973887 3.468407 5.236773 5.676550 6.414691 5.766018 4.849840 2.939106 4.361776 2.878145 5.791452 5.537090 2.190677 5.670883 6.525241 1.093955 6.708007 7.452929 5.255924 7.516691 6.410140 2.315195 4.818452 4.667075 3.900394 3.142775 5.964439 6.768750 2.520781 3.083020 6.768051 0.000000 6.674484 10.441700 4.493663 5.808759 6.192962 6.609295 5.830189 5.773980 3.575400 4.801217 2.824114 6.622450 6.727013 2.181902 7.113620 7.602649 1.095158 8.227951 8.658977 5.709432 8.924406 6.363919 3.212383 4.866361 5.267638 3.772507 2.566726 6.990898 7.535103 3.078937 2.540930 7.622720 1.768160 0.000000 6.093218 10.500436 4.566574 6.375536 6.110723 6.776005 5.556705 5.960407 4.180077 5.651236 3.514234 6.567486 6.858556 2.177399 6.952619 7.963594 1.093199 8.077272 8.972133 5.333833 9.005860 6.427288 3.869915 5.952540 6.164490 4.323301 3.762301 6.676616 7.597544 2.514471 2.481996 8.176337 1.760056 1.766447 0.000000 2.789419 2.859542 5.028432 5.836843 6.564406 7.704944 8.348958 4.744061 6.074437 6.249712 7.399431 5.267918 3.416062 7.660135 2.150931 3.854974 7.904021 1.081106 3.399827 7.045543 2.152336 8.634979 5.956763 7.324768 5.891635 7.687283 8.193100 4.711898 5.570111 6.993914 8.640300 4.937246 7.078647 8.701855 8.372786 0.000000 5.623816 2.871296 5.668822 4.731291 6.842467 7.350855 8.958148 4.686828 6.081723 5.189566 7.504972 5.511099 3.420915 8.523525 3.864864 2.156125 8.995321 3.398682 1.081976 7.918954 2.150156 8.588732 6.208261 5.915067 4.512199 7.582250 7.945612 5.738774 5.187970 8.273423 9.440349 2.482071 8.299089 9.418203 9.861081 4.292840 0.000000 3.879222 8.792441 3.066094 4.417795 2.136128 3.239170 2.148574 3.535374 4.032596 4.965303 3.799419 2.839181 4.646837 3.457012 4.816563 5.916952 4.698852 6.150652 7.055425 1.078296 7.139190 3.153649 4.726492 5.511151 5.795248 3.453510 4.865233 2.646994 3.792498 2.538995 3.685186 6.163085 4.899531 5.593627 4.925616 6.559990 8.018471 0.000000 7.436524 11.143797 5.326672 4.919278 3.130775 2.100342 2.154545 5.218808 5.402300 5.513293 4.546798 4.474175 6.689370 5.034174 7.593636 7.376256 6.538522 8.921336 8.733630 3.136436 9.415788 1.079239 6.434882 5.269046 6.588635 3.478990 5.014967 5.163669 4.663623 5.008701 4.630882 6.973773 7.128790 6.848176 7.038329 9.669138 9.364792 4.166346 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397639 0.1378615 0.1317136 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.16D-07 NBFU= 1024 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= 1133 1133 1133 1133 1133 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24819829581 -1817.31563527462 -0.067436978817 -1817.31539982560 0.000235449026 -1817.31615624528 -0.000756419679 -1817.31618336266 -0.000027117388 -1817.31619083087 -0.000007468204 -1817.31619190225 -0.000001071381 -1817.31619196276 -0.000000060512 -1817.31619197482 -0.000000012061 -1817.31619197598 -0.000000001155 -1817.31619197607 -0.000000000096 -1817.31619197636 -0.000000000286 -1817.31619197613 0.000000000225 -1817.31619198 13 1.811073184789e+03 -8.618845067948e+03 2.819126078754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT42868.200S Thu Sep 16 16:11:10 2021 GINC-DEPAZ12 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF187 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.316192 RMSD=2.899e-09 Dipole=0.6470333,-0.6880968,0.6241391 Quadrupole=-7.2904391,0.4422826,6.8481565,6.3751772,-2.4160858,-2.4881975 PG=C01 [X(C15H17Cl2N3O2)] 0 0.9418599672 -0.6147382918 -2.3234072756 0 5.7833268618 -0.5206549577 0.0268784749 0 -0.9708643365 -0.6937770847 0.0058616237 0 -0.5740653827 0.5900554749 1.8308057324 0 -2.0562881265 1.9031523319 -0.3160648899 0 -2.715683578 2.5926923032 0.6518923392 0 -4.1737847339 1.7643064203 -0.8721517879 0 -0.2242861704 0.4158682061 0.477042127 0 -1.5635152292 -1.3930327681 1.1264894671 0 -0.9207767859 -0.7010467001 2.3356904145 0 -3.083247806 -1.2738482464 1.0765009148 0 -0.6246622314 1.7012727361 -0.2762841531 0 1.2855409285 0.1632164084 0.3177366952 0 -3.7149284428 -1.8769944739 -0.1848614226 0 1.8789031475 -0.2944901852 -0.8664909254 0 2.1328033805 0.42697972 1.3981722809 0 -3.6206296331 -3.4048558668 -0.2580262448 0 3.2523777488 -0.5067355441 -0.9617377694 0 3.506632977 0.2243187312 1.3302937159 0 -2.9464762484 1.4158475629 -1.2094428969 0 4.0537829002 -0.2489406761 0.1437549047 0 -3.9771636336 2.4812772069 0.2714374025 0 -1.2487698415 -2.4372994634 1.058714542 0 -1.6059939472 -0.5574366518 3.1704480169 0 -0.0239204778 -1.2314825224 2.6775455807 0 -3.3436485479 -0.2142924587 1.1586228419 0 -3.4890786016 -1.7737606021 1.9657676932 0 -0.2548324036 1.651550471 -1.2990124345 0 -0.1711534971 2.5529350002 0.2291156707 0 -3.23672483 -1.4353638378 -1.0630279731 0 -4.7645599406 -1.5716219441 -0.2249835849 0 1.6904987003 0.7996245304 2.3130284494 0 -2.5832279349 -3.7488761304 -0.3047801494 0 -4.0883062873 -3.8723927849 0.6149332021 0 -4.1272061949 -3.7853054769 -1.1489372508 0 3.6852449321 -0.8652077486 -1.8852710139 0 4.1415064802 0.4308449858 2.1817364493 0 -2.6509594423 0.824465443 -2.0612990032 0 -4.7798467233 2.937369632 0.8303982372