Gaussian 16 GINC-BELVIS15 PAULAPLA Optimization difenoconazole_RS CONF13 gas EM64L-G16RevC.01 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557062/Gau-4678.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557062/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF13/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7341 1.7287 1.3949 1.4223 1.3922 1.4081 1.3611 1.3676 1.336 1.4363 1.3413 1.31 1.3083 1.3518 1.5418 1.5275 1.54 1.5133 1.096 1.0888 1.089 1.0908 1.0958 1.3943 1.3911 1.0897 1.0907 1.0908 1.3836 1.3839 1.0805 1.3873 1.082 1.3827 1.0814 1.0799 1.0787 1.3898 1.387 1.3857 1.0838 1.3849 1.082 1.3856 1.0812 1.3857 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4223 105.6202 118.0013 121.6168 109.6424 127.787 102.6872 102.5016 105.4001 109.5643 110.5219 107.7465 112.9302 110.5007 103.0619 109.38 109.6142 114.2691 110.4352 109.8341 112.4004 108.0055 109.4407 108.9935 109.3776 108.5408 103.6615 108.5915 111.2057 113.2525 111.5688 108.4903 123.3502 119.2174 117.0601 111.1083 110.3446 111.036 107.7458 108.2661 108.2226 121.6799 116.4071 121.8447 122.1867 118.7751 118.9742 119.3788 120.1292 120.4786 119.2147 120.7404 120.0211 120.7319 118.9834 120.2831 110.2604 123.1321 126.6067 114.8989 121.8493 123.2505 122.4453 117.1018 120.4232 119.4554 121.6862 118.8562 119.936 119.7547 120.3089 120.0556 119.515 120.428 119.673 120.0498 120.2748 119.8135 119.734 120.4525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -29.7269 -145.4116 92.5905 9.6463 131.5771 -107.9461 38.6148 155.541 -82.1386 -31.4638 -152.1546 88.5432 -56.6343 123.8222 -34.2959 147.6816 -170.581 -0.9391 74.179 -165.5482 -47.56 -93.4482 26.8247 144.8129 0.9831 -179.3038 169.8118 -10.4751 0.6263 -178.9711 -0.5498 179.7495 -0.0622 179.529 -87.0932 153.2068 34.6817 158.7244 39.0244 -79.5008 34.9174 -84.7826 156.6923 -167.5266 19.6913 -49.7366 137.4813 71.0278 -101.7542 13.2614 130.7485 -106.4981 -105.3112 12.1758 134.9293 130.2742 -112.2388 10.5146 57.3643 176.8098 -63.1948 172.2875 -68.267 51.7284 -62.9781 56.4673 176.4628 4.9751 -171.9105 177.9018 1.0161 172.0796 -4.9774 -1.152 -178.209 -176.6135 2.0586 0.4275 179.0997 -0.1648 -178.391 176.8866 -1.3396 178.6656 -1.7968 -0.0018 179.5358 -178.7873 1.6671 -0.5481 179.9063 -178.4626 0.9906 -0.5041 178.9491 178.1349 -1.6627 0.0702 -179.7273 0.3482 179.9124 -179.1206 0.4436 0.5187 179.9463 -179.6849 -0.2573 -179.8722 0.2411 0.5676 -179.3191 179.437 -0.6763 0.0107 179.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 739 A 712 A 1142 739 2831.5461666255 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.28D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.63D-07 NBFU= 708 Berny optimization. local minimum Step number 24 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00075 0.00411 0.00578 0.00619 0.01260 0.01565 0.01739 0.01761 0.02231 0.02242 0.02244 0.02253 0.02268 0.02272 0.02276 0.02278 0.02279 0.02281 0.02283 0.02285 0.02287 0.02306 0.02327 0.02503 0.02573 0.02625 0.02988 0.03947 0.04195 0.04526 0.05064 0.05131 0.05512 0.05636 0.05781 0.05804 0.05811 0.06248 0.07042 0.08055 0.09157 0.09563 0.10994 0.11309 0.12028 0.13035 0.14993 0.15376 0.15776 0.15962 0.15979 0.15993 0.15996 0.15999 0.16001 0.16006 0.16014 0.16114 0.16184 0.16568 0.19909 0.20093 0.21955 0.22197 0.22463 0.23062 0.23375 0.23694 0.24006 0.24453 0.24841 0.24969 0.25050 0.25810 0.26558 0.27330 0.29089 0.30450 0.31075 0.31762 0.32438 0.34064 0.34147 0.34514 0.34716 0.34749 0.34761 0.34853 0.34969 0.35086 0.35623 0.35743 0.35759 0.35801 0.35843 0.35851 0.35858 0.36113 0.36438 0.37891 0.38787 0.39466 0.40946 0.41804 0.42749 0.43467 0.43578 0.44069 0.44568 0.46368 0.47302 0.47660 0.47961 0.48089 0.48424 0.48546 0.48645 0.49341 0.51476 0.52667 0.54540 0.54890 0.57455 0.62683 0.68899 -5.71425601e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33554 3.32795 2.66913 2.72537 2.67388 2.70015 2.60617 2.61923 2.56829 2.74012 2.55637 2.49729 2.49539 2.57893 2.92454 2.90558 2.93027 2.86703 2.07120 2.05673 2.05670 2.06055 2.06967 2.64927 2.64158 2.06328 2.06691 2.06510 2.62500 2.62712 2.04377 2.63037 2.04410 2.62228 2.04548 2.03909 2.03931 2.63593 2.63282 2.63327 2.04643 2.62830 2.04636 2.62748 2.04536 2.63186 2.04534 1.88079 1.84781 2.05874 2.12171 1.90976 2.23570 1.79012 1.79158 1.83145 1.90370 1.93585 1.86453 1.97607 1.94685 1.80225 1.89754 1.89766 2.00848 1.92271 1.92854 1.97586 1.88707 1.91061 1.88548 1.88647 1.91800 1.82118 1.88036 1.92356 1.97531 1.94828 1.91196 2.15882 2.07042 2.04614 1.92670 1.92506 1.92310 1.89258 1.89512 1.90060 2.12844 2.02919 2.12425 2.13099 2.05753 2.09328 2.08080 2.10686 2.09477 2.07673 2.12037 2.08526 2.09673 2.07973 2.10665 1.92666 2.14304 2.21347 2.00654 2.12512 2.15152 2.14524 2.02970 2.10746 2.08321 2.12139 2.07858 2.09085 2.08004 2.11230 2.09007 2.08999 2.10310 2.08433 2.10228 2.09656 2.08787 2.08490 2.11042 -0.58707 -2.57953 1.55271 0.27740 2.41822 -1.76446 0.66640 2.68615 -1.44713 -0.47761 -2.58163 1.61628 -1.13750 2.01740 -0.42255 2.76142 -2.97932 -0.01453 1.30814 -2.88681 -0.79768 -1.62109 0.46715 2.55628 0.01357 -3.12068 2.96356 -0.17069 0.01133 -3.12456 -0.00613 3.12776 -0.00359 3.13221 -1.55240 2.64163 0.56705 2.75993 0.67078 -1.40381 0.59198 -1.49717 2.71143 -2.96297 0.31649 -0.90947 2.36999 1.19432 -1.80940 0.12297 2.16226 -1.95422 -1.94207 0.09722 2.26393 2.14707 -2.09682 0.06989 1.00789 3.09909 -1.08522 3.01875 -1.17323 0.92565 -1.07341 1.01780 3.11668 0.09460 -2.99012 3.10010 0.01538 2.99547 -0.08946 -0.01716 -3.10209 -3.07468 0.02494 0.01311 3.11273 -0.00969 -3.10751 3.07411 -0.02372 3.11406 -0.04104 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-0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -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 3.33553 3.32796 2.66916 2.72534 2.67386 2.70015 2.60619 2.61923 2.56830 2.74013 2.55638 2.49728 2.49537 2.57894 2.92454 2.90558 2.93027 2.86704 2.07121 2.05673 2.05671 2.06055 2.06967 2.64928 2.64158 2.06328 2.06691 2.06510 2.62501 2.62712 2.04378 2.63037 2.04410 2.62227 2.04548 2.03910 2.03931 2.63594 2.63281 2.63326 2.04643 2.62832 2.04636 2.62749 2.04536 2.63185 2.04534 1.88080 1.84782 2.05873 2.12171 1.90975 2.23570 1.79013 1.79158 1.83145 1.90367 1.93582 1.86456 1.97609 1.94685 1.80226 1.89756 1.89766 2.00846 1.92271 1.92852 1.97584 1.88706 1.91062 1.88549 1.88646 1.91799 1.82117 1.88036 1.92356 1.97530 1.94829 1.91195 2.15883 2.07041 2.04614 1.92670 1.92507 1.92309 1.89258 1.89511 1.90060 2.12846 2.02918 2.12425 2.13099 2.05752 2.09329 2.08079 2.10686 2.09477 2.07672 2.12038 2.08526 2.09672 2.07973 2.10666 1.92666 2.14302 2.21347 2.00653 2.12512 2.15151 2.14524 2.02971 2.10745 2.08322 2.12137 2.07859 2.09085 2.08004 2.11229 2.09007 2.09000 2.10309 2.08433 2.10228 2.09657 2.08786 2.08491 2.11042 -0.58698 -2.57946 1.55281 0.27730 2.41811 -1.76457 0.66636 2.68610 -1.44715 -0.47764 -2.58165 1.61626 -1.13753 2.01734 -0.42249 2.76148 -2.97920 -0.01448 1.30810 -2.88684 -0.79771 -1.62104 0.46721 2.55634 0.01366 -3.12073 2.96357 -0.17081 0.01117 -3.12452 -0.00630 3.12773 -0.00337 3.13222 -1.55237 2.64168 0.56709 2.75996 0.67081 -1.40377 0.59196 -1.49718 2.71142 -2.96298 0.31648 -0.90948 2.36998 1.19436 -1.80937 0.12304 2.16232 -1.95416 -1.94201 0.09727 2.26398 2.14716 -2.09674 0.06997 1.00786 3.09907 -1.08524 3.01874 -1.17324 0.92564 -1.07344 1.01777 3.11665 0.09461 -2.99012 3.10011 0.01538 2.99546 -0.08945 -0.01717 -3.10209 -3.07467 0.02493 0.01311 3.11271 -0.00967 -3.10749 3.07411 -0.02371 3.11403 -0.04105 0.01413 -3.14095 -3.11565 0.03930 -0.01693 3.13802 -3.10635 0.03060 -0.00896 3.12799 3.10455 -0.03692 0.00435 -3.13713 0.00607 3.14064 -3.13100 0.00358 0.00312 3.13940 -3.13859 -0.00231 -3.13993 0.00136 0.00874 -3.13315 3.13530 -0.00599 -0.00100 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000557 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.034791e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7651 1.7611 1.4124 1.4422 1.415 1.4289 1.3791 1.386 1.3591 1.45 1.3528 1.3215 1.3205 1.3647 1.5476 1.5376 1.5506 1.5172 1.096 1.0884 1.0884 1.0904 1.0952 1.4019 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3877 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3908 1.0829 1.3904 1.0824 1.3927 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 107.7611 105.8718 117.9572 121.5648 109.421 128.0963 102.5664 102.6502 104.9341 109.074 110.9162 106.8298 113.2203 111.5463 103.2614 108.7212 108.7278 115.0774 110.163 110.4971 113.2082 108.1209 109.4697 108.0302 108.0867 109.8932 104.3459 107.7365 110.2116 113.1768 111.628 109.5472 123.6915 118.6261 117.2349 110.3916 110.2979 110.1853 108.4369 108.5824 108.8965 121.9508 116.2638 121.7108 122.0966 117.8876 119.9363 119.2208 120.714 120.0215 118.9879 121.4883 119.4768 120.1338 119.1595 120.7022 110.3893 122.7869 126.8223 114.9661 121.7602 123.2728 122.9132 116.2934 120.7483 119.3592 121.5466 119.0937 119.7969 119.1773 121.0258 119.7522 119.7476 120.499 119.4232 120.4519 120.1242 119.6261 119.4559 120.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -33.6364 -147.7961 88.9637 15.8938 138.5537 -101.0961 38.1819 153.9051 -82.9144 -27.3651 -147.9165 92.6058 -65.1739 115.5886 -24.2101 158.2177 -170.7022 -0.8324 74.9506 -165.402 -45.7037 -92.8814 26.766 146.4642 0.7775 -178.802 169.7997 -9.7798 0.6493 -179.0243 -0.3509 179.2074 -0.2055 179.4626 -88.9462 151.3545 32.4893 158.1321 38.4328 -80.4323 33.9178 -85.7816 155.3533 -169.7657 18.1338 -52.109 135.7905 68.4294 -103.6712 7.0454 123.8881 -111.9683 -111.2725 5.5702 129.7138 123.0182 -120.1391 4.0045 57.7476 177.5649 -62.1784 172.9618 -67.2209 53.0358 -61.5017 58.3156 178.5723 5.4204 -171.3213 177.6226 0.8809 171.6278 -5.1257 -0.983 -177.7365 -176.166 1.4292 0.7512 178.3465 -0.555 -178.0475 176.1337 -1.3589 178.4228 -2.3516 0.8105 -179.9639 -178.515 2.2519 -0.9712 179.7957 -177.981 1.753 -0.5136 179.2203 177.8781 -2.1153 0.2495 -179.7438 0.348 179.9454 -179.3925 0.2049 0.1788 179.8745 -179.828 -0.1323 -179.9048 0.078 0.5008 -179.5163 179.6395 -0.3434 -0.0572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570263994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.295347 0.000000 4.508070 10.888499 0.000000 2.966467 10.693186 2.217031 0.000000 5.040049 5.857837 6.296981 6.449811 0.000000 3.946030 8.697161 3.138208 3.622213 5.699188 0.000000 5.130986 9.073739 3.254163 4.448007 5.942300 1.336037 0.000000 4.885771 6.926796 4.951330 5.511883 4.969372 2.173987 2.243814 0.000000 3.153297 9.931602 1.394906 1.392151 5.678217 2.475464 3.140638 4.320551 0.000000 4.945125 11.819379 1.422265 2.319226 6.843589 4.489145 4.670762 6.279118 2.285282 0.000000 3.434367 9.680465 2.400679 2.371436 6.275990 1.436312 2.420736 3.562301 1.541798 3.568172 0.000000 3.946724 11.531800 2.320471 1.408105 6.740977 4.696548 5.272901 6.511105 2.230808 1.540032 3.555805 0.000000 2.736897 8.722288 2.402661 2.434791 4.160800 2.753263 3.360217 3.878159 1.527463 3.115344 2.521873 2.982622 0.000000 6.204541 13.213290 2.396130 3.315938 8.317676 5.378808 5.420587 7.306121 3.448392 1.513328 4.376616 2.564701 4.536736 0.000000 1.734084 7.827519 3.712051 3.019132 3.642680 3.365694 4.240564 4.061967 2.572706 4.274528 3.221745 3.714953 1.394284 5.708819 0.000000 3.999610 8.622626 2.731246 3.601253 3.624633 3.247786 3.326076 3.879919 2.518463 3.445766 3.437590 3.802002 1.391092 4.829367 2.375687 0.000000 2.656246 6.751085 4.825476 4.373092 2.388890 4.227426 4.928399 4.243482 3.842464 5.368908 4.425477 4.908637 2.427792 6.854096 1.383625 2.757966 0.000000 4.495190 7.667648 4.112507 4.800181 2.363939 4.133436 4.158480 4.067013 3.808044 4.730824 4.587656 4.978344 2.429273 6.134645 2.763577 1.383923 2.402269 0.000000 3.957479 6.649924 4.979297 5.106918 1.361074 4.540059 4.875990 4.225230 4.319415 5.556143 4.981853 5.442000 2.799959 7.034208 2.392111 2.386429 1.387259 1.382699 0.000000 3.769368 7.419475 4.264231 4.420798 5.101881 1.341347 2.188383 1.308291 3.381662 5.539997 2.494626 5.553333 3.134859 6.580427 3.235799 3.588580 3.756117 4.067221 4.123473 0.000000 5.540244 8.061850 4.380107 5.453700 5.498262 2.066362 1.309990 1.351838 4.129694 5.761465 3.444163 6.299394 3.925632 6.628780 4.539627 3.675826 4.886161 4.085970 4.661229 2.074796 0.000000 5.378414 4.491730 7.166749 7.199876 1.367619 5.982228 6.287810 4.845809 6.406078 7.863649 6.726513 7.694195 4.948133 9.327248 4.239858 4.579931 2.941355 3.419466 2.338965 5.108584 5.627290 0.000000 5.288075 3.990445 7.029853 7.123825 2.416903 5.276119 5.571902 3.802699 6.214747 7.937897 6.217132 7.827512 4.912326 9.334617 4.271326 4.647617 3.222756 3.712329 2.840047 4.225572 4.745719 1.389812 0.000000 6.313103 3.986281 8.461067 8.355560 2.350032 7.322091 7.666824 6.135624 7.668609 9.068500 8.023748 8.802470 6.192634 10.555361 5.356434 5.864051 3.992772 4.659493 3.526835 6.393188 6.974669 1.387040 2.409937 0.000000 6.154291 2.699963 8.233219 8.225358 3.665985 6.146386 6.473180 4.434112 7.350008 9.201023 7.158721 9.036037 6.137242 10.573434 5.404434 5.973617 4.401762 5.091171 4.197477 4.942309 5.518576 2.397010 1.385662 2.773620 0.000000 7.059741 2.699019 9.484683 9.315025 3.624842 7.971936 8.343120 6.544448 8.615657 10.193199 8.774470 9.894906 7.204661 11.665531 6.300777 6.962201 4.997516 5.818010 4.691725 6.888291 7.519450 2.399776 2.781917 1.384876 2.405494 0.000000 6.980649 1.728656 9.377709 9.249397 4.129340 7.452848 7.816190 5.812214 8.468776 10.245986 8.385219 9.992365 7.173985 11.667472 6.313367 7.002800 5.158468 5.990822 4.953622 6.256857 6.884087 2.763085 2.400645 2.395461 1.385589 1.385740 0.000000 5.378422 11.779449 2.066529 3.135275 6.475282 5.036157 5.072619 6.572475 2.938800 1.095986 4.334980 2.179795 3.285136 2.148688 4.439263 3.239201 5.317514 4.357337 5.284212 5.980905 6.024680 7.613724 7.840170 8.771337 9.165830 9.974429 10.144191 0.000000 2.870741 9.502650 3.284511 2.466093 6.509787 2.053078 3.281016 3.895483 2.157586 4.241323 1.088751 3.843031 2.957890 5.055767 3.207834 4.107721 4.433588 5.130434 5.252195 2.639978 4.106767 6.834381 6.296990 8.051617 7.123168 8.715001 8.293711 5.052883 0.000000 4.402689 10.642591 2.486007 2.781030 7.269565 2.071282 2.649155 4.219149 2.162716 3.609903 1.089033 3.815575 3.427305 4.038205 4.266659 4.196815 5.487763 5.433718 5.971298 3.290225 3.847269 7.747778 7.202146 9.065490 8.120834 9.811597 9.382420 4.500863 1.767886 0.000000 4.576186 12.467630 3.160733 2.037633 7.762516 5.527199 6.141909 7.446891 3.139695 2.210851 4.253297 1.090786 4.030914 2.631835 4.646484 4.892203 5.859999 6.061386 6.478004 6.422090 7.233687 8.702499 8.839686 9.773050 10.017434 10.852612 10.956013 2.894187 4.406951 4.337594 0.000000 3.782034 11.161161 2.981097 2.073584 6.153979 5.163609 5.759020 6.735017 2.742445 2.193898 4.188800 1.095785 2.922649 3.392059 3.419124 3.645130 4.422887 4.605093 4.937662 5.830260 6.636037 7.179786 7.492235 8.191035 8.733112 9.342424 9.577443 2.333082 4.412568 4.650365 1.774457 0.000000 6.920901 13.450081 2.648773 4.124747 8.562738 5.506633 5.282991 7.321719 3.935697 2.159960 4.714841 3.504059 4.953828 1.089716 6.244446 4.995446 7.313571 6.270336 7.321121 6.758539 6.470003 9.572734 9.529390 10.840311 10.770147 11.945022 11.907576 2.516276 5.543513 4.274111 3.704747 4.265263 0.000000 6.782730 13.965669 3.343180 3.936173 8.868152 6.390554 6.468549 8.293189 4.293352 2.151191 5.345517 2.886508 5.254695 1.090741 6.338858 5.529009 7.440043 6.757817 7.623295 7.547476 7.649411 9.952443 10.079389 11.119918 11.350789 12.284703 12.383484 2.464033 5.940415 5.059600 2.670921 3.529671 1.761179 0.000000 6.144588 13.420635 2.693327 3.186792 8.838069 5.274579 5.445743 7.344570 3.500546 2.159898 4.125181 2.770867 4.828911 1.090823 5.913521 5.347924 7.169834 6.707469 7.508843 6.512274 6.720599 9.747758 9.641526 10.994236 10.810053 12.032671 11.942431 3.062415 4.680919 3.605667 2.607825 3.783226 1.767064 1.767410 0.000000 4.866323 9.454067 2.335638 3.848593 4.488936 3.415079 3.135243 4.214697 2.686479 3.088080 3.584252 3.875863 2.132995 4.287823 3.356925 1.080492 3.837964 2.128711 3.360924 4.041100 3.651083 5.461125 5.470407 6.755760 6.776744 7.850072 7.853961 2.803211 4.456202 4.096613 4.924965 3.899769 4.250615 5.027255 4.896160 0.000000 2.768027 6.200437 5.797865 5.064375 2.642297 4.983755 5.794719 4.823916 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11.244387 7.041868 3.922386 5.002812 6.959898 8.044138 4.294918 0.000000 6.425947 2.849742 8.392980 8.425044 4.547430 5.979653 6.281486 4.098573 7.504127 9.473264 7.091235 9.350572 6.446280 10.774015 5.794742 6.350562 4.988325 5.630293 4.877744 4.708921 5.243700 3.375828 2.136645 3.854819 1.081213 3.386633 2.146238 9.534349 7.029852 7.985723 10.314968 9.165446 10.932750 11.618771 10.928502 7.082601 4.791272 5.914345 4.522717 5.500655 2.441411 4.936765 0.000000 7.907040 2.845303 10.483334 10.244642 4.489933 9.033732 9.421874 7.617673 9.604712 11.134738 9.801511 10.785954 8.178354 12.621356 7.226347 7.943608 5.901436 6.770061 5.622815 7.945056 8.598807 3.380303 3.863056 2.141552 3.385540 1.081140 2.144701 10.883811 9.707479 10.848962 11.720645 10.177211 12.924183 13.201318 13.004416 8.839073 5.285408 6.887575 7.606287 8.858007 4.946552 2.472298 4.280479 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3665166 0.0878504 0.0830262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.591652 0.000000 4.578644 10.883381 0.000000 3.049184 10.895861 2.242137 0.000000 5.080835 5.912082 6.338949 6.512193 0.000000 3.923621 8.626593 3.186210 3.654397 5.758512 0.000000 5.137999 8.838164 3.324951 4.511137 5.992873 1.359083 0.000000 4.840550 6.694618 5.033096 5.570166 5.059204 2.195092 2.265228 0.000000 3.199075 10.001377 1.412441 1.414958 5.710088 2.503244 3.192007 4.372178 0.000000 5.024640 11.840287 1.442205 2.354580 6.830098 4.548373 4.756033 6.359650 2.306021 0.000000 3.447598 9.733738 2.412201 2.380167 6.328319 1.450011 2.452101 3.597895 1.547601 3.603623 0.000000 4.077038 11.755284 2.347425 1.428859 6.830529 4.757090 5.363472 6.610254 2.269273 1.550630 3.580450 0.000000 2.774884 8.802284 2.430994 2.466122 4.184574 2.803621 3.426238 3.955308 1.537569 3.105496 2.550877 3.037092 0.000000 6.350832 13.214370 2.405478 3.416968 8.282338 5.481011 5.521609 7.410729 3.513015 1.517165 4.477641 2.588528 4.547679 0.000000 1.765093 8.006923 3.752322 3.072986 3.662530 3.376720 4.265990 4.078509 2.592493 4.291515 3.242418 3.805713 1.401934 5.758659 0.000000 4.045060 8.611061 2.742568 3.623500 3.650823 3.338245 3.430587 4.027661 2.525388 3.391920 3.480889 3.832112 1.397865 4.758006 2.390216 0.000000 2.686088 6.946274 4.863983 4.429628 2.401430 4.248860 4.952414 4.269719 3.864237 5.372058 4.455931 5.000966 2.437672 6.873275 1.389092 2.772542 0.000000 4.541375 7.640955 4.129887 4.834877 2.385889 4.219506 4.247215 4.221097 3.822149 4.680328 4.636200 5.024669 2.439649 6.053249 2.779062 1.390212 2.415663 0.000000 3.992366 6.725025 5.003754 5.151234 1.379123 4.587502 4.919575 4.310436 4.333487 5.527931 5.017712 5.512473 2.805635 6.993949 2.398929 2.393339 1.391934 1.387651 0.000000 3.715036 7.377618 4.327038 4.459570 5.188186 1.352772 2.213537 1.320503 3.418623 5.603073 2.520516 5.628576 3.200057 6.685696 3.248039 3.711206 3.785874 4.195095 4.201144 0.000000 5.526520 7.725038 4.467056 5.523971 5.564103 2.091655 1.321508 1.364713 4.188530 5.854662 3.481735 6.406842 4.004040 6.731439 4.563254 3.815910 4.909572 4.216687 4.724276 2.096541 0.000000 5.491286 4.528426 7.179679 7.296304 1.386035 5.981346 6.228617 4.817163 6.435984 7.851105 6.762694 7.818814 4.977741 9.294620 4.307072 4.575425 3.025022 3.400889 2.369674 5.136345 5.547416 0.000000 5.341195 4.028419 6.959977 7.147484 2.442908 5.197906 5.418367 3.692427 6.169599 7.853197 6.182816 7.873512 4.876075 9.238303 4.278473 4.585261 3.258852 3.656619 2.835510 4.190073 4.565871 1.394874 0.000000 6.539314 4.023627 8.522523 8.542719 2.360714 7.342668 7.602054 6.079743 7.762492 9.118282 8.111239 9.021428 6.281983 10.578367 5.507150 5.887527 4.153141 4.651144 3.590430 6.432157 6.861791 1.393226 2.423617 0.000000 6.285885 2.730473 8.160949 8.294598 3.697173 6.040353 6.248253 4.225945 7.325662 9.133062 7.133322 9.124865 6.127949 10.491564 5.465784 5.912615 4.493828 5.032836 4.215779 4.874291 5.227063 2.406939 1.393466 2.790452 0.000000 7.333198 2.730073 9.526997 9.523123 3.644103 7.960541 8.212450 6.417106 8.708959 10.239782 8.856654 10.131463 7.296071 11.686968 6.473742 6.969774 5.180557 5.794463 4.756616 6.897411 7.316638 2.408600 2.797543 1.390838 2.421324 0.000000 7.210522 1.761077 9.357021 9.401955 4.151297 7.383442 7.611512 5.615261 8.506978 10.235757 8.415311 10.166720 7.219169 11.637452 6.444678 6.969641 5.308897 5.941034 4.994986 6.216899 6.598883 2.767359 2.407885 2.403596 1.390401 1.392720 0.000000 5.361909 11.663857 2.072749 3.120361 6.348255 5.035037 5.113794 6.585332 2.893914 1.096034 4.314021 2.185722 3.176182 2.160468 4.348620 3.083182 5.205304 4.197973 5.141660 5.970657 6.067252 7.480472 7.638972 8.692514 8.975615 9.886029 10.001143 0.000000 2.872273 9.681707 3.283563 2.443872 6.580229 2.066101 3.313460 3.933793 2.149957 4.257364 1.088374 3.840562 2.982771 5.155176 3.233197 4.151676 4.477876 5.188949 5.303830 2.667933 4.146085 6.923110 6.330816 8.208224 7.193498 8.890828 8.429892 5.006987 0.000000 4.429587 10.656428 2.455845 2.776079 7.302864 2.083044 2.665673 4.253434 2.150682 3.627890 1.088361 3.807449 3.436352 4.134979 4.281453 4.208210 5.508507 5.452980 5.987129 3.319071 3.875764 7.758962 7.142813 9.123943 8.063632 9.860571 9.377503 4.482573 1.781914 0.000000 4.735364 12.738754 3.143778 2.044472 7.877466 5.544534 6.183081 7.510184 3.152802 2.219078 4.235689 1.090394 4.082940 2.651486 4.755234 4.917336 5.979528 6.113684 6.568537 6.463397 7.297041 8.858143 8.904030 10.041279 10.130802 11.143140 11.172683 2.942304 4.369230 4.275874 0.000000 3.913817 11.469026 3.049295 2.079054 6.298247 5.259688 5.897269 6.882941 2.801870 2.203603 4.233892 1.095221 3.017111 3.385098 3.542343 3.732560 4.556920 4.711570 5.063144 5.942568 6.797854 7.372661 7.607922 8.484851 8.898462 9.658697 9.831925 2.333220 4.418350 4.660658 1.785387 0.000000 7.026788 13.308769 2.644438 4.210820 8.452667 5.597181 5.369026 7.401484 3.978541 2.155986 4.810923 3.521374 4.923940 1.091843 6.245679 4.870688 7.272869 6.122134 7.213192 6.844258 6.550086 9.443723 9.342040 10.744856 10.579070 11.833792 11.748918 2.510674 5.640996 4.383661 3.722072 4.256292 0.000000 6.924663 13.978844 3.359327 4.027408 8.809256 6.486359 6.569642 8.391518 4.349752 2.156249 5.437919 2.903649 5.252713 1.093761 6.376520 5.442017 7.443385 6.654488 7.562799 7.643812 7.751077 9.909188 9.976019 11.138818 11.269832 12.309227 12.358261 2.490009 6.028653 5.151175 2.717476 3.494800 1.773076 0.000000 6.347888 13.506645 2.676956 3.314540 8.859312 5.389235 5.539036 7.464010 3.584595 2.154112 4.247224 2.793224 4.877244 1.092806 6.014870 5.312522 7.246463 6.671279 7.521923 6.641197 6.821179 9.779685 9.606638 11.091946 10.796991 12.135883 11.991880 3.066080 4.817959 3.715836 2.597330 3.782420 1.773921 1.778971 0.000000 4.901949 9.384446 2.314107 3.840599 4.526281 3.512190 3.265102 4.387173 2.671493 2.997608 3.612866 3.863600 2.130254 4.158511 3.365630 1.081519 3.853350 2.145464 3.375551 4.172038 3.828806 5.444616 5.391836 6.752902 6.679486 7.817424 7.775643 2.638520 4.480578 4.087097 4.894550 3.950693 4.070692 4.888812 4.789054 0.000000 2.799989 6.487926 5.843564 5.136659 2.637991 4.983441 5.793633 4.799678 4.738747 6.315035 5.197154 5.771756 3.417416 7.816952 2.152794 3.854101 1.081693 3.393217 2.148060 4.314339 5.643720 2.940995 3.257945 3.814143 4.294390 4.733288 4.922772 6.182044 5.029033 6.277417 6.676356 5.265664 8.277460 8.352955 8.138923 4.934671 0.000000 5.622583 7.741417 4.744342 5.752980 2.605520 4.941381 4.700492 4.721638 4.682822 5.256658 5.473274 5.814241 3.423482 6.513044 3.861227 2.162478 3.390854 1.082422 2.139023 4.939867 4.544205 3.587817 3.928481 4.715890 5.240787 5.852022 6.061327 4.636871 6.124546 6.195516 6.894592 5.507163 6.426625 7.083287 7.222320 2.495443 4.278360 0.000000 3.053157 7.177469 4.835479 4.454115 5.220821 2.138977 3.240067 2.148492 3.688025 5.975353 2.846665 5.717621 3.399221 7.130781 3.026811 4.173002 3.547396 4.575278 4.276481 1.079042 3.155073 5.093512 4.199706 6.299472 4.803357 6.718019 6.058757 6.375266 2.573791 3.751442 6.498016 5.943368 7.433171 8.026657 7.037607 4.812152 3.843773 5.437418 0.000000 6.543582 7.790747 5.152591 6.455107 5.926003 3.132225 2.100542 2.154760 5.078886 6.509422 4.469531 7.226591 4.841669 7.296455 5.458643 4.396326 5.660366 4.632679 5.251459 3.137413 1.079157 5.852436 4.865962 7.102108 5.422201 7.491721 6.746195 6.624178 5.196091 4.750003 8.130430 7.606490 6.970026 8.309511 7.451805 4.261808 6.402858 4.717085 4.167186 0.000000 4.807525 4.871016 6.032634 6.335647 2.725411 4.144665 4.337775 2.671714 5.269941 7.024946 5.190883 7.119064 4.086860 8.361454 3.674815 3.829985 2.943836 3.138020 2.588055 3.185610 3.515174 2.167719 1.082925 3.412371 2.140552 3.880320 3.383667 6.892751 5.412116 6.116404 8.146270 6.972925 8.439288 9.156348 8.683066 4.579516 3.221658 3.525919 3.350271 3.904641 0.000000 6.927577 4.888520 8.876520 8.856313 2.552787 8.037873 8.305826 6.956892 8.165663 9.317650 8.686634 9.189895 6.642779 10.785403 5.871542 6.203021 4.486647 4.917541 3.876611 7.224842 7.663457 2.141205 3.396678 1.082888 3.873163 2.158625 3.393764 8.798464 8.794037 9.703462 10.192288 8.545397 10.978655 11.252444 11.368201 7.062376 4.135065 4.919474 7.080891 7.911301 4.298779 0.000000 6.518386 2.873281 8.274735 8.450530 4.583011 5.825410 5.997042 3.827094 7.438243 9.366529 7.022963 9.392555 6.404953 10.657269 5.824025 6.266838 5.054870 5.563845 4.885394 4.597512 4.883370 3.388363 2.147081 3.872802 1.082359 3.402433 2.152272 9.311787 7.065023 7.884989 10.371614 9.284433 10.712099 11.504983 10.876196 6.958916 4.916564 5.803061 4.566062 5.041729 2.457083 4.955501 0.000000 8.232783 2.864891 10.554370 10.500990 4.511370 9.035290 9.294063 7.484322 9.731885 11.217926 9.910467 11.075162 8.299230 12.676713 7.435321 7.968108 6.111808 6.756097 5.702108 7.960968 8.388400 3.393294 3.879864 2.152163 3.399539 1.082350 2.150399 10.828788 9.916493 10.923701 12.075924 10.549142 12.835080 13.264368 13.146674 8.818436 5.585872 6.766090 7.743207 8.535847 4.962592 2.497542 4.293208 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587790 0.0870842 0.0820280 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.9942322148 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561898033 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4436659998 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0560903019 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2823.6584490856 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578401293 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2812.7747390433 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0569560018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2804.6783789514 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562420111 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.0545236211 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566805712 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.2264586964 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566486876 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.8520870711 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0566971035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.4539830114 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567573135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.4606232061 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567688017 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.1528731725 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567581254 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.6524792310 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567111351 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.5190936798 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567046078 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.8960914360 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567268447 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7501126919 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567126406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7276608926 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118698 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7198194889 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567108437 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7307349942 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567113173 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7420479660 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567116727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7684274522 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567131273 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7799920340 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567135289 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7911063071 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567138018 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7690055519 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118946 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.32D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.26D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.32983992419 -2044.56244708156 -0.232607157372 -2044.88270707943 -0.320259997868 -2044.91438545294 -0.031678373519 -2044.93733670778 -0.022951254836 -2044.93819041158 -0.000853703801 -2044.93836558247 -0.000175170887 -2044.93837902508 -0.000013442607 -2044.93838016625 -0.000001141172 -2044.93838037604 -0.000000209796 -2044.93838038766 -0.000000011621 -2044.93838038881 -0.000000001145 -2044.93838038889 -0.000000000078 -2044.93838038914 -0.000000000250 -2044.93838038899 0.000000000144 -2044.93838038916 -0.000000000166 -2044.93838039 16 2.039053987815e+03 -1.047158907892e+04 3.556107570494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.51738449e+00 -1.03721008e+00 -1.01255754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000267874 0.003994547 0.014301886 -0.011876510 -0.005409818 0.006572126 0.003913106 -0.012840643 -0.007512015 0.002583242 0.004050206 0.015423159 -0.001325227 0.006380116 -0.010765633 0.004705689 0.005989606 0.009689925 0.013938643 -0.006243490 -0.010921331 -0.014429819 -0.004283284 -0.001630042 -0.010027842 -0.005914608 0.001458411 0.006446934 0.006949963 -0.005420625 0.006059436 0.000317541 0.006995087 0.006245292 0.011042630 -0.004272142 -0.000220317 0.001604794 -0.002077392 0.004259835 -0.000882614 -0.000816646 -0.001536357 -0.001032932 -0.004441134 0.003018035 -0.002048749 -0.004409292 -0.003431867 0.003486726 0.001913173 0.000695410 -0.000705274 -0.005098610 0.006388898 -0.001811178 0.002387480 -0.006646823 0.008106441 0.013619118 -0.005719399 -0.011721741 -0.012185134 -0.006000561 -0.001338134 0.004042854 0.004440694 -0.003898170 0.000232063 -0.001287405 0.004080769 -0.002965765 0.001276126 -0.004855815 0.002566845 -0.004200253 0.003604097 -0.000842535 0.005353416 0.002146224 -0.003046057 -0.001282666 -0.000595301 -0.000283774 -0.000484010 0.001964894 -0.000643217 0.000849745 0.001060287 -0.001890409 0.000026234 -0.000850241 0.000642535 -0.001859041 -0.000364444 0.000245667 -0.000959621 -0.001553515 -0.001047739 0.000771426 0.002278464 -0.000654401 -0.000860250 -0.000709113 0.001838071 0.001720710 -0.000338190 0.000993744 -0.000595936 -0.000550869 -0.000522024 -0.001455483 0.000006298 -0.000508841 0.000704514 0.000334253 -0.000430263 0.000004291 -0.000316154 -0.000457278 0.000850063 0.001024893 -0.000335228 0.001294042 0.000609736 -0.000551993 -0.000453831 -0.000898020 0.000589441 -0.001160439 0.000129813 0.000217936 0.015423159 0.005086944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94335161176 -2044.94335313673 -0.000001524970 -2044.94335313569 0.000000001040 -2044.94335314984 -0.000000014155 -2044.94335315132 -0.000000001479 -2044.94335315123 0.000000000092 -2044.94335315114 0.000000000088 -2044.94335315086 0.000000000283 -2044.94335315132 -0.000000000462 -2044.94335315 9 2.038245830661e+03 -1.042743140835e+04 3.534529930879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT281673.400S Mon Jul 19 04:15:56 2021 -1.69929638e+00 -1.06248953e+00 -1.72312787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9433532 4.815E-9 4.77E-6 1.0461785,-3.2504982,2.2043197,0.4983319,-0.0719487,-2.3481247 C01 [X(C19H17Cl2N3O3)] 1.6169363 1.1274306 -0.4007505 -0.000002665 0.000001551 0.000001164 -0.000002994 -0.000003893 0.000002291 0.000004023 0.000004538 -0.000009201 -0.000005173 -0.000004040 -0.000003620 -0.000005855 0.000001646 -0.000003472 0.000002836 -0.000002490 0.000001041 -0.000005072 -0.000008865 0.000007560 0.000003265 -0.000012932 0.000017301 0.000002153 0.000015173 0.000012718 -0.000010902 -0.000006646 0.000008867 0.000000040 -0.000004644 -0.000001725 -0.000000530 -0.000001184 -0.000004952 0.000005833 -0.000006989 -0.000003450 0.000001289 0.000001740 -0.000002220 0.000000920 0.000000887 0.000002709 -0.000000088 0.000001853 -0.000000716 -0.000004693 0.000001981 -0.000000393 -0.000001258 -0.000000113 0.000000509 0.000008947 -0.000000679 0.000000989 -0.000005342 0.000006521 -0.000013375 0.000005245 0.000018755 -0.000014954 -0.000001238 0.000003144 -0.000000858 -0.000000124 -0.000001794 0.000001932 0.000006015 0.000000198 -0.000001718 0.000003007 -0.000003784 0.000000808 -0.000006421 -0.000007501 0.000004202 0.000000443 0.000007063 -0.000004078 0.000001241 -0.000000129 -0.000002264 0.000001760 -0.000000878 -0.000000617 0.000001548 0.000001861 0.000001424 -0.000000745 0.000002146 -0.000000328 0.000001439 0.000001709 0.000001171 0.000001078 0.000000722 -0.000000166 0.000000460 0.000000613 -0.000000355 0.000000257 0.000000769 -0.000000134 0.000001245 -0.000000856 0.000000127 -0.000000190 -0.000000765 -0.000000120 -0.000000598 -0.000000366 0.000000396 0.000000363 0.000000606 0.000000630 0.000000015 -0.000000869 0.000001168 0.000001026 -0.000002106 0.000001145 -0.000000928 -0.000000804 0.000000319 0.000000050 -0.000000487 0.000000280 0.000000317 -0.000000661 -0.000000035 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS15 PAULAPLA Optimization difenoconazole_RS CONF13 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF13/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7651 1.7611 1.4124 1.4422 1.415 1.4289 1.3791 1.386 1.3591 1.45 1.3528 1.3215 1.3205 1.3647 1.5476 1.5376 1.5506 1.5172 1.096 1.0884 1.0884 1.0904 1.0952 1.4019 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3877 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3908 1.0829 1.3904 1.0824 1.3927 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -33.6364 -147.7961 88.9637 15.8938 138.5537 -101.0961 38.1819 153.9051 -82.9144 -27.3651 -147.9165 92.6058 -65.1739 115.5886 -24.2101 158.2177 -170.7022 -0.8324 74.9506 -165.402 -45.7037 -92.8814 26.766 146.4642 0.7775 -178.802 169.7997 -9.7798 0.6493 -179.0243 -0.3509 179.2074 -0.2055 179.4626 -88.9462 151.3545 32.4893 158.1321 38.4328 -80.4323 33.9178 -85.7816 155.3533 -169.7657 18.1338 -52.109 135.7905 68.4294 -103.6712 7.0454 123.8881 -111.9683 -111.2725 5.5702 129.7138 123.0182 -120.1391 4.0045 57.7476 177.5649 -62.1784 172.9618 -67.2209 53.0358 -61.5017 58.3156 178.5723 5.4204 -171.3213 177.6226 0.8809 171.6278 -5.1257 -0.983 -177.7365 -176.166 1.4292 0.7512 178.3465 -0.555 -178.0475 176.1337 -1.3589 178.4228 -2.3516 0.8105 -179.9639 -178.515 2.2519 -0.9712 179.7957 -177.981 1.753 -0.5136 179.2203 177.8781 -2.1153 0.2495 -179.7438 0.348 179.9454 -179.3925 0.2049 0.1788 179.8745 -179.828 -0.1323 -179.9048 0.078 0.5008 -179.5163 179.6395 -0.3434 -0.0572 179.9599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00073 0.00308 0.00412 0.00589 0.00843 0.01047 0.01344 0.01577 0.01695 0.01762 0.01798 0.01834 0.01886 0.02066 0.02265 0.02388 0.02431 0.02445 0.02537 0.02635 0.02720 0.02818 0.02854 0.02956 0.03341 0.03679 0.03720 0.03921 0.04115 0.04334 0.04473 0.04490 0.04541 0.05026 0.05325 0.05829 0.06042 0.06189 0.06933 0.07261 0.08127 0.08520 0.09352 0.10294 0.10785 0.10895 0.10914 0.11280 0.11445 0.11585 0.11650 0.11757 0.11955 0.12164 0.12322 0.12403 0.12518 0.14321 0.14852 0.15596 0.16008 0.16097 0.17506 0.17727 0.18228 0.18602 0.19153 0.19523 0.19761 0.21031 0.21286 0.21454 0.21938 0.23018 0.23380 0.24095 0.24695 0.25101 0.25234 0.25894 0.26207 0.27015 0.28143 0.29113 0.30115 0.31457 0.31734 0.32644 0.32734 0.33305 0.33470 0.33579 0.33932 0.34323 0.34574 0.34816 0.35042 0.35842 0.35929 0.36128 0.36204 0.36239 0.36256 0.36478 0.36659 0.36925 0.37025 0.37308 0.38284 0.40379 0.41208 0.41301 0.43120 0.44706 0.45787 0.46087 0.46478 0.46733 0.47318 0.49528 0.50999 0.51345 0.52208 0.54571 0.60028 Angle between quadratic step and forces= 75.39 degrees. 1 2 0.00020340 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 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0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00016 0.00012 0.00016 -0.00027 -0.00029 -0.00031 0.00002 0.00001 0.00006 -0.00019 -0.00020 -0.00017 -0.00018 -0.00021 0.00025 0.00025 0.00010 0.00002 -0.00007 -0.00006 -0.00007 0.00002 0.00003 0.00002 0.00008 -0.00001 -0.00001 -0.00010 -0.00011 0.00004 -0.00013 -0.00004 0.00016 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00007 -0.00007 -0.00006 0.00000 -0.00007 0.00000 -0.00007 0.00007 0.00000 0.00027 0.00027 0.00027 0.00026 0.00025 0.00026 0.00030 0.00029 0.00030 -0.00004 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 -0.00007 -0.00007 -0.00000 -0.00000 0.00005 0.00006 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.33555 3.32798 2.66917 2.72533 2.67383 2.70016 2.60619 2.61923 2.56829 2.74012 2.55638 2.49727 2.49538 2.57895 2.92456 2.90558 2.93025 2.86705 2.07121 2.05673 2.05671 2.06054 2.06967 2.64928 2.64158 2.06328 2.06691 2.06511 2.62501 2.62712 2.04378 2.63037 2.04410 2.62227 2.04548 2.03910 2.03931 2.63594 2.63281 2.63327 2.04643 2.62832 2.04636 2.62749 2.04536 2.63184 2.04534 1.88081 1.84779 2.05873 2.12171 1.90975 2.23570 1.79013 1.79158 1.83146 1.90366 1.93582 1.86458 1.97607 1.94686 1.80227 1.89756 1.89767 2.00845 1.92273 1.92851 1.97584 1.88707 1.91063 1.88550 1.88646 1.91798 1.82116 1.88036 1.92356 1.97532 1.94830 1.91194 2.15882 2.07043 2.04614 1.92670 1.92507 1.92309 1.89258 1.89511 1.90060 2.12845 2.02918 2.12425 2.13099 2.05752 2.09329 2.08079 2.10686 2.09477 2.07673 2.12037 2.08526 2.09671 2.07973 2.10666 1.92666 2.14303 2.21347 2.00654 2.12513 2.15150 2.14526 2.02969 2.10745 2.08321 2.12141 2.07856 2.09086 2.08004 2.11229 2.09007 2.08999 2.10310 2.08432 2.10227 2.09658 2.08786 2.08491 2.11042 -0.58691 -2.57941 1.55287 0.27713 2.41793 -1.76477 0.66642 2.68616 -1.44707 -0.47780 -2.58183 1.61610 -1.13768 2.01719 -0.42229 2.76167 -2.97921 -0.01451 1.30806 -2.88687 -0.79775 -1.62106 0.46719 2.55631 0.01365 -3.12070 2.96355 -0.17079 0.01122 -3.12453 -0.00626 3.12772 -0.00343 3.13222 -1.55241 2.64163 0.56706 2.75990 0.67075 -1.40382 0.59191 -1.49724 2.71137 -2.96297 0.31643 -0.90947 2.36992 1.19439 -1.80940 0.12324 2.16252 -1.95394 -1.94181 0.09747 2.26419 2.14737 -2.09653 0.07019 1.00784 3.09905 -1.08526 3.01872 -1.17325 0.92563 -1.07345 1.01776 3.11664 0.09453 -2.99019 3.10010 0.01537 2.99552 -0.08940 -0.01717 -3.10209 -3.07467 0.02494 0.01312 3.11272 -0.00966 -3.10749 3.07412 -0.02371 3.11403 -0.04105 0.01413 -3.14094 -3.11566 0.03929 -0.01693 3.13801 -3.10635 0.03058 -0.00896 3.12798 3.10456 -0.03692 0.00435 -3.13713 0.00606 3.14064 -3.13099 0.00359 0.00312 3.13940 -3.13859 -0.00231 -3.13993 0.00137 0.00874 -3.13315 3.13530 -0.00599 -0.00100 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000753 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.267216e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7651 1.7611 1.4124 1.4422 1.415 1.4289 1.3791 1.386 1.3591 1.45 1.3528 1.3215 1.3205 1.3647 1.5476 1.5376 1.5506 1.5172 1.096 1.0884 1.0884 1.0904 1.0952 1.4019 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3877 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3908 1.0829 1.3904 1.0824 1.3927 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 107.7611 105.8718 117.9572 121.5648 109.421 128.0963 102.5664 102.6502 104.9341 109.074 110.9162 106.8298 113.2203 111.5463 103.2614 108.7212 108.7278 115.0774 110.163 110.4971 113.2082 108.1209 109.4697 108.0302 108.0867 109.8932 104.3459 107.7365 110.2116 113.1768 111.628 109.5472 123.6915 118.6261 117.2349 110.3916 110.2979 110.1853 108.4369 108.5824 108.8965 121.9508 116.2638 121.7108 122.0966 117.8876 119.9363 119.2208 120.714 120.0215 118.9879 121.4883 119.4768 120.1338 119.1595 120.7022 110.3893 122.7869 126.8223 114.9661 121.7602 123.2728 122.9132 116.2934 120.7483 119.3592 121.5466 119.0937 119.7969 119.1773 121.0258 119.7522 119.7476 120.499 119.4232 120.4519 120.1242 119.6261 119.4559 120.918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -33.6364 -147.7961 88.9637 15.8938 138.5537 -101.0961 38.1819 153.9051 -82.9144 -27.3651 -147.9165 92.6058 -65.1739 115.5886 -24.2101 158.2177 -170.7022 -0.8324 74.9506 -165.402 -45.7037 -92.8814 26.766 146.4642 0.7775 -178.802 169.7997 -9.7798 0.6493 -179.0243 -0.3509 179.2074 -0.2055 179.4626 -88.9462 151.3545 32.4893 158.1321 38.4328 -80.4323 33.9178 -85.7816 155.3533 -169.7657 18.1338 -52.109 135.7905 68.4294 -103.6712 7.0454 123.8881 -111.9683 -111.2725 5.5702 129.7138 123.0182 -120.1391 4.0045 57.7476 177.5649 -62.1784 172.9618 -67.2209 53.0358 -61.5017 58.3156 178.5723 5.4204 -171.3213 177.6226 0.8809 171.6278 -5.1257 -0.983 -177.7365 -176.166 1.4292 0.7512 178.3465 -0.555 -178.0475 176.1337 -1.3589 178.4228 -2.3516 0.8105 -179.9639 -178.515 2.2519 -0.9712 179.7957 -177.981 1.753 -0.5136 179.2203 177.8781 -2.1153 0.2495 -179.7438 0.348 179.9454 -179.3925 0.2049 0.1788 179.8745 -179.828 -0.1323 -179.9048 0.078 0.5008 -179.5163 179.6395 -0.3434 -0.0572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7690055519 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118946 0.000000 8.591652 0.000000 4.578644 10.883381 0.000000 3.049184 10.895861 2.242137 0.000000 5.080835 5.912082 6.338949 6.512193 0.000000 3.923621 8.626593 3.186210 3.654397 5.758512 0.000000 5.137999 8.838164 3.324951 4.511137 5.992873 1.359083 0.000000 4.840550 6.694618 5.033096 5.570166 5.059204 2.195092 2.265228 0.000000 3.199075 10.001377 1.412441 1.414958 5.710088 2.503244 3.192007 4.372178 0.000000 5.024640 11.840287 1.442205 2.354580 6.830098 4.548373 4.756033 6.359650 2.306021 0.000000 3.447598 9.733738 2.412201 2.380167 6.328319 1.450011 2.452101 3.597895 1.547601 3.603623 0.000000 4.077038 11.755284 2.347425 1.428859 6.830529 4.757090 5.363472 6.610254 2.269273 1.550630 3.580450 0.000000 2.774884 8.802284 2.430994 2.466122 4.184574 2.803621 3.426238 3.955308 1.537569 3.105496 2.550877 3.037092 0.000000 6.350832 13.214370 2.405478 3.416968 8.282338 5.481011 5.521609 7.410729 3.513015 1.517165 4.477641 2.588528 4.547679 0.000000 1.765093 8.006923 3.752322 3.072986 3.662530 3.376720 4.265990 4.078509 2.592493 4.291515 3.242418 3.805713 1.401934 5.758659 0.000000 4.045060 8.611061 2.742568 3.623500 3.650823 3.338245 3.430587 4.027661 2.525388 3.391920 3.480889 3.832112 1.397865 4.758006 2.390216 0.000000 2.686088 6.946274 4.863983 4.429628 2.401430 4.248860 4.952414 4.269719 3.864237 5.372058 4.455931 5.000966 2.437672 6.873275 1.389092 2.772542 0.000000 4.541375 7.640955 4.129887 4.834877 2.385889 4.219506 4.247215 4.221097 3.822149 4.680328 4.636200 5.024669 2.439649 6.053249 2.779062 1.390212 2.415663 0.000000 3.992366 6.725025 5.003754 5.151234 1.379123 4.587502 4.919575 4.310436 4.333487 5.527931 5.017712 5.512473 2.805635 6.993949 2.398929 2.393339 1.391934 1.387651 0.000000 3.715036 7.377618 4.327038 4.459570 5.188186 1.352772 2.213537 1.320503 3.418623 5.603073 2.520516 5.628576 3.200057 6.685696 3.248039 3.711206 3.785874 4.195095 4.201144 0.000000 5.526520 7.725038 4.467056 5.523971 5.564103 2.091655 1.321508 1.364713 4.188530 5.854662 3.481735 6.406842 4.004040 6.731439 4.563254 3.815910 4.909572 4.216687 4.724276 2.096541 0.000000 5.491286 4.528426 7.179679 7.296304 1.386035 5.981346 6.228617 4.817163 6.435984 7.851105 6.762694 7.818814 4.977741 9.294620 4.307072 4.575425 3.025022 3.400889 2.369674 5.136345 5.547416 0.000000 5.341195 4.028419 6.959977 7.147484 2.442908 5.197906 5.418367 3.692427 6.169599 7.853197 6.182816 7.873512 4.876075 9.238303 4.278473 4.585261 3.258852 3.656619 2.835510 4.190073 4.565871 1.394874 0.000000 6.539314 4.023627 8.522523 8.542719 2.360714 7.342668 7.602054 6.079743 7.762492 9.118282 8.111239 9.021428 6.281983 10.578367 5.507150 5.887527 4.153141 4.651144 3.590430 6.432157 6.861791 1.393226 2.423617 0.000000 6.285885 2.730473 8.160949 8.294598 3.697173 6.040353 6.248253 4.225945 7.325662 9.133062 7.133322 9.124865 6.127949 10.491564 5.465784 5.912615 4.493828 5.032836 4.215779 4.874291 5.227063 2.406939 1.393466 2.790452 0.000000 7.333198 2.730073 9.526997 9.523123 3.644103 7.960541 8.212450 6.417106 8.708959 10.239782 8.856654 10.131463 7.296071 11.686968 6.473742 6.969774 5.180557 5.794463 4.756616 6.897411 7.316638 2.408600 2.797543 1.390838 2.421324 0.000000 7.210522 1.761077 9.357021 9.401955 4.151297 7.383442 7.611512 5.615261 8.506978 10.235757 8.415311 10.166720 7.219169 11.637452 6.444678 6.969641 5.308897 5.941034 4.994986 6.216899 6.598883 2.767359 2.407885 2.403596 1.390401 1.392720 0.000000 5.361909 11.663857 2.072749 3.120361 6.348255 5.035037 5.113794 6.585332 2.893914 1.096034 4.314021 2.185722 3.176182 2.160468 4.348620 3.083182 5.205304 4.197973 5.141660 5.970657 6.067252 7.480472 7.638972 8.692514 8.975615 9.886029 10.001143 0.000000 2.872273 9.681707 3.283563 2.443872 6.580229 2.066101 3.313460 3.933793 2.149957 4.257364 1.088374 3.840562 2.982771 5.155176 3.233197 4.151676 4.477876 5.188949 5.303830 2.667933 4.146085 6.923110 6.330816 8.208224 7.193498 8.890828 8.429892 5.006987 0.000000 4.429587 10.656428 2.455845 2.776079 7.302864 2.083044 2.665673 4.253434 2.150682 3.627890 1.088361 3.807449 3.436352 4.134979 4.281453 4.208210 5.508507 5.452980 5.987129 3.319071 3.875764 7.758962 7.142813 9.123943 8.063632 9.860571 9.377503 4.482573 1.781914 0.000000 4.735364 12.738754 3.143778 2.044472 7.877466 5.544534 6.183081 7.510184 3.152802 2.219078 4.235689 1.090394 4.082940 2.651486 4.755234 4.917336 5.979528 6.113684 6.568537 6.463397 7.297041 8.858143 8.904030 10.041279 10.130802 11.143140 11.172683 2.942304 4.369230 4.275874 0.000000 3.913817 11.469026 3.049295 2.079054 6.298247 5.259688 5.897269 6.882941 2.801870 2.203603 4.233892 1.095221 3.017111 3.385098 3.542343 3.732560 4.556920 4.711570 5.063144 5.942568 6.797854 7.372661 7.607922 8.484851 8.898462 9.658697 9.831925 2.333220 4.418350 4.660658 1.785387 0.000000 7.026788 13.308769 2.644438 4.210820 8.452667 5.597181 5.369026 7.401484 3.978541 2.155986 4.810923 3.521374 4.923940 1.091843 6.245679 4.870688 7.272869 6.122134 7.213192 6.844258 6.550086 9.443723 9.342040 10.744856 10.579070 11.833792 11.748918 2.510674 5.640996 4.383661 3.722072 4.256292 0.000000 6.924663 13.978844 3.359327 4.027408 8.809256 6.486359 6.569642 8.391518 4.349752 2.156249 5.437919 2.903649 5.252713 1.093761 6.376520 5.442017 7.443385 6.654488 7.562799 7.643812 7.751077 9.909188 9.976019 11.138818 11.269832 12.309227 12.358261 2.490009 6.028653 5.151175 2.717476 3.494800 1.773076 0.000000 6.347888 13.506645 2.676956 3.314540 8.859312 5.389235 5.539036 7.464010 3.584595 2.154112 4.247224 2.793224 4.877244 1.092806 6.014870 5.312522 7.246463 6.671279 7.521923 6.641197 6.821179 9.779685 9.606638 11.091946 10.796991 12.135883 11.991880 3.066080 4.817959 3.715836 2.597330 3.782420 1.773921 1.778971 0.000000 4.901949 9.384446 2.314107 3.840599 4.526281 3.512190 3.265102 4.387173 2.671493 2.997608 3.612866 3.863600 2.130254 4.158511 3.365630 1.081519 3.853350 2.145464 3.375551 4.172038 3.828806 5.444616 5.391836 6.752902 6.679486 7.817424 7.775643 2.638520 4.480578 4.087097 4.894550 3.950693 4.070692 4.888812 4.789054 0.000000 2.799989 6.487926 5.843564 5.136659 2.637991 4.983441 5.793633 4.799678 4.738747 6.315035 5.197154 5.771756 3.417416 7.816952 2.152794 3.854101 1.081693 3.393217 2.148060 4.314339 5.643720 2.940995 3.257945 3.814143 4.294390 4.733288 4.922772 6.182044 5.029033 6.277417 6.676356 5.265664 8.277460 8.352955 8.138923 4.934671 0.000000 5.622583 7.741417 4.744342 5.752980 2.605520 4.941381 4.700492 4.721638 4.682822 5.256658 5.473274 5.814241 3.423482 6.513044 3.861227 2.162478 3.390854 1.082422 2.139023 4.939867 4.544205 3.587817 3.928481 4.715890 5.240787 5.852022 6.061327 4.636871 6.124546 6.195516 6.894592 5.507163 6.426625 7.083287 7.222320 2.495443 4.278360 0.000000 3.053157 7.177469 4.835479 4.454115 5.220821 2.138977 3.240067 2.148492 3.688025 5.975353 2.846665 5.717621 3.399221 7.130781 3.026811 4.173002 3.547396 4.575278 4.276481 1.079042 3.155073 5.093512 4.199706 6.299472 4.803357 6.718019 6.058757 6.375266 2.573791 3.751442 6.498016 5.943368 7.433171 8.026657 7.037607 4.812152 3.843773 5.437418 0.000000 6.543582 7.790747 5.152591 6.455107 5.926003 3.132225 2.100542 2.154760 5.078886 6.509422 4.469531 7.226591 4.841669 7.296455 5.458643 4.396326 5.660366 4.632679 5.251459 3.137413 1.079157 5.852436 4.865962 7.102108 5.422201 7.491721 6.746195 6.624178 5.196091 4.750003 8.130430 7.606490 6.970026 8.309511 7.451805 4.261808 6.402858 4.717085 4.167186 0.000000 4.807525 4.871016 6.032634 6.335647 2.725411 4.144665 4.337775 2.671714 5.269941 7.024946 5.190883 7.119064 4.086860 8.361454 3.674815 3.829985 2.943836 3.138020 2.588055 3.185610 3.515174 2.167719 1.082925 3.412371 2.140552 3.880320 3.383667 6.892751 5.412116 6.116404 8.146270 6.972925 8.439288 9.156348 8.683066 4.579516 3.221658 3.525919 3.350271 3.904641 0.000000 6.927577 4.888520 8.876520 8.856313 2.552787 8.037873 8.305826 6.956892 8.165663 9.317650 8.686634 9.189895 6.642779 10.785403 5.871542 6.203021 4.486647 4.917541 3.876611 7.224842 7.663457 2.141205 3.396678 1.082888 3.873163 2.158625 3.393764 8.798464 8.794037 9.703462 10.192288 8.545397 10.978655 11.252444 11.368201 7.062376 4.135065 4.919474 7.080891 7.911301 4.298779 0.000000 6.518386 2.873281 8.274735 8.450530 4.583011 5.825410 5.997042 3.827094 7.438243 9.366529 7.022963 9.392555 6.404953 10.657269 5.824025 6.266838 5.054870 5.563845 4.885394 4.597512 4.883370 3.388363 2.147081 3.872802 1.082359 3.402433 2.152272 9.311787 7.065023 7.884989 10.371614 9.284433 10.712099 11.504983 10.876196 6.958916 4.916564 5.803061 4.566062 5.041729 2.457083 4.955501 0.000000 8.232783 2.864891 10.554370 10.500990 4.511370 9.035290 9.294063 7.484322 9.731885 11.217926 9.910467 11.075162 8.299230 12.676713 7.435321 7.968108 6.111808 6.756097 5.702108 7.960968 8.388400 3.393294 3.879864 2.152163 3.399539 1.082350 2.150399 10.828788 9.916493 10.923701 12.075924 10.549142 12.835080 13.264368 13.146674 8.818436 5.585872 6.766090 7.743207 8.535847 4.962592 2.497542 4.293208 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587790 0.0870842 0.0820280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.32D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.26D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94335315089 -2044.94335315 1 2.038245830266e+03 -1.042743140687e+04 3.534529929799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13645 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.19% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.33D-14 1.00D-09 XBig12= 3.41D+02 5.71D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.33D-14 1.00D-09 XBig12= 1.00D+02 1.77D+00. 132 vectors produced by pass 2 Test12= 6.33D-14 1.00D-09 XBig12= 1.03D+00 7.25D-02. 132 vectors produced by pass 3 Test12= 6.33D-14 1.00D-09 XBig12= 5.96D-03 4.92D-03. 132 vectors produced by pass 4 Test12= 6.33D-14 1.00D-09 XBig12= 1.68D-05 3.51D-04. 128 vectors produced by pass 5 Test12= 6.33D-14 1.00D-09 XBig12= 2.93D-08 1.14D-05. 58 vectors produced by pass 6 Test12= 6.33D-14 1.00D-09 XBig12= 4.13D-11 4.06D-07. 3 vectors produced by pass 7 Test12= 6.33D-14 1.00D-09 XBig12= 5.53D-14 2.02D-08. 1 vectors produced by pass 8 Test12= 6.33D-14 1.00D-09 XBig12= 8.52D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.857 5.595 225.800 6.630 1.998 223.141 482.232 -5.165 361.001 9.772 5.383 395.278 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144930.200S Mon Jul 19 06:47:00 2021 -1.69929590e+00 -1.06249020e+00 -1.72313575e-01 3.65857088e+02 5.59548915e+00 2.25800325e+02 6.62963547e+00 1.99813302e+00 2.23141247e+02 -3.9534 -0.0014 -0.0009 -0.0008 1.6112 2.7833 7.9966 23.0420 29.7579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7690055519 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118946 0.000000 8.591652 0.000000 4.578644 10.883381 0.000000 3.049184 10.895861 2.242137 0.000000 5.080835 5.912082 6.338949 6.512193 0.000000 3.923621 8.626593 3.186210 3.654397 5.758512 0.000000 5.137999 8.838164 3.324951 4.511137 5.992873 1.359083 0.000000 4.840550 6.694618 5.033096 5.570166 5.059204 2.195092 2.265228 0.000000 3.199075 10.001377 1.412441 1.414958 5.710088 2.503244 3.192007 4.372178 0.000000 5.024640 11.840287 1.442205 2.354580 6.830098 4.548373 4.756033 6.359650 2.306021 0.000000 3.447598 9.733738 2.412201 2.380167 6.328319 1.450011 2.452101 3.597895 1.547601 3.603623 0.000000 4.077038 11.755284 2.347425 1.428859 6.830529 4.757090 5.363472 6.610254 2.269273 1.550630 3.580450 0.000000 2.774884 8.802284 2.430994 2.466122 4.184574 2.803621 3.426238 3.955308 1.537569 3.105496 2.550877 3.037092 0.000000 6.350832 13.214370 2.405478 3.416968 8.282338 5.481011 5.521609 7.410729 3.513015 1.517165 4.477641 2.588528 4.547679 0.000000 1.765093 8.006923 3.752322 3.072986 3.662530 3.376720 4.265990 4.078509 2.592493 4.291515 3.242418 3.805713 1.401934 5.758659 0.000000 4.045060 8.611061 2.742568 3.623500 3.650823 3.338245 3.430587 4.027661 2.525388 3.391920 3.480889 3.832112 1.397865 4.758006 2.390216 0.000000 2.686088 6.946274 4.863983 4.429628 2.401430 4.248860 4.952414 4.269719 3.864237 5.372058 4.455931 5.000966 2.437672 6.873275 1.389092 2.772542 0.000000 4.541375 7.640955 4.129887 4.834877 2.385889 4.219506 4.247215 4.221097 3.822149 4.680328 4.636200 5.024669 2.439649 6.053249 2.779062 1.390212 2.415663 0.000000 3.992366 6.725025 5.003754 5.151234 1.379123 4.587502 4.919575 4.310436 4.333487 5.527931 5.017712 5.512473 2.805635 6.993949 2.398929 2.393339 1.391934 1.387651 0.000000 3.715036 7.377618 4.327038 4.459570 5.188186 1.352772 2.213537 1.320503 3.418623 5.603073 2.520516 5.628576 3.200057 6.685696 3.248039 3.711206 3.785874 4.195095 4.201144 0.000000 5.526520 7.725038 4.467056 5.523971 5.564103 2.091655 1.321508 1.364713 4.188530 5.854662 3.481735 6.406842 4.004040 6.731439 4.563254 3.815910 4.909572 4.216687 4.724276 2.096541 0.000000 5.491286 4.528426 7.179679 7.296304 1.386035 5.981346 6.228617 4.817163 6.435984 7.851105 6.762694 7.818814 4.977741 9.294620 4.307072 4.575425 3.025022 3.400889 2.369674 5.136345 5.547416 0.000000 5.341195 4.028419 6.959977 7.147484 2.442908 5.197906 5.418367 3.692427 6.169599 7.853197 6.182816 7.873512 4.876075 9.238303 4.278473 4.585261 3.258852 3.656619 2.835510 4.190073 4.565871 1.394874 0.000000 6.539314 4.023627 8.522523 8.542719 2.360714 7.342668 7.602054 6.079743 7.762492 9.118282 8.111239 9.021428 6.281983 10.578367 5.507150 5.887527 4.153141 4.651144 3.590430 6.432157 6.861791 1.393226 2.423617 0.000000 6.285885 2.730473 8.160949 8.294598 3.697173 6.040353 6.248253 4.225945 7.325662 9.133062 7.133322 9.124865 6.127949 10.491564 5.465784 5.912615 4.493828 5.032836 4.215779 4.874291 5.227063 2.406939 1.393466 2.790452 0.000000 7.333198 2.730073 9.526997 9.523123 3.644103 7.960541 8.212450 6.417106 8.708959 10.239782 8.856654 10.131463 7.296071 11.686968 6.473742 6.969774 5.180557 5.794463 4.756616 6.897411 7.316638 2.408600 2.797543 1.390838 2.421324 0.000000 7.210522 1.761077 9.357021 9.401955 4.151297 7.383442 7.611512 5.615261 8.506978 10.235757 8.415311 10.166720 7.219169 11.637452 6.444678 6.969641 5.308897 5.941034 4.994986 6.216899 6.598883 2.767359 2.407885 2.403596 1.390401 1.392720 0.000000 5.361909 11.663857 2.072749 3.120361 6.348255 5.035037 5.113794 6.585332 2.893914 1.096034 4.314021 2.185722 3.176182 2.160468 4.348620 3.083182 5.205304 4.197973 5.141660 5.970657 6.067252 7.480472 7.638972 8.692514 8.975615 9.886029 10.001143 0.000000 2.872273 9.681707 3.283563 2.443872 6.580229 2.066101 3.313460 3.933793 2.149957 4.257364 1.088374 3.840562 2.982771 5.155176 3.233197 4.151676 4.477876 5.188949 5.303830 2.667933 4.146085 6.923110 6.330816 8.208224 7.193498 8.890828 8.429892 5.006987 0.000000 4.429587 10.656428 2.455845 2.776079 7.302864 2.083044 2.665673 4.253434 2.150682 3.627890 1.088361 3.807449 3.436352 4.134979 4.281453 4.208210 5.508507 5.452980 5.987129 3.319071 3.875764 7.758962 7.142813 9.123943 8.063632 9.860571 9.377503 4.482573 1.781914 0.000000 4.735364 12.738754 3.143778 2.044472 7.877466 5.544534 6.183081 7.510184 3.152802 2.219078 4.235689 1.090394 4.082940 2.651486 4.755234 4.917336 5.979528 6.113684 6.568537 6.463397 7.297041 8.858143 8.904030 10.041279 10.130802 11.143140 11.172683 2.942304 4.369230 4.275874 0.000000 3.913817 11.469026 3.049295 2.079054 6.298247 5.259688 5.897269 6.882941 2.801870 2.203603 4.233892 1.095221 3.017111 3.385098 3.542343 3.732560 4.556920 4.711570 5.063144 5.942568 6.797854 7.372661 7.607922 8.484851 8.898462 9.658697 9.831925 2.333220 4.418350 4.660658 1.785387 0.000000 7.026788 13.308769 2.644438 4.210820 8.452667 5.597181 5.369026 7.401484 3.978541 2.155986 4.810923 3.521374 4.923940 1.091843 6.245679 4.870688 7.272869 6.122134 7.213192 6.844258 6.550086 9.443723 9.342040 10.744856 10.579070 11.833792 11.748918 2.510674 5.640996 4.383661 3.722072 4.256292 0.000000 6.924663 13.978844 3.359327 4.027408 8.809256 6.486359 6.569642 8.391518 4.349752 2.156249 5.437919 2.903649 5.252713 1.093761 6.376520 5.442017 7.443385 6.654488 7.562799 7.643812 7.751077 9.909188 9.976019 11.138818 11.269832 12.309227 12.358261 2.490009 6.028653 5.151175 2.717476 3.494800 1.773076 0.000000 6.347888 13.506645 2.676956 3.314540 8.859312 5.389235 5.539036 7.464010 3.584595 2.154112 4.247224 2.793224 4.877244 1.092806 6.014870 5.312522 7.246463 6.671279 7.521923 6.641197 6.821179 9.779685 9.606638 11.091946 10.796991 12.135883 11.991880 3.066080 4.817959 3.715836 2.597330 3.782420 1.773921 1.778971 0.000000 4.901949 9.384446 2.314107 3.840599 4.526281 3.512190 3.265102 4.387173 2.671493 2.997608 3.612866 3.863600 2.130254 4.158511 3.365630 1.081519 3.853350 2.145464 3.375551 4.172038 3.828806 5.444616 5.391836 6.752902 6.679486 7.817424 7.775643 2.638520 4.480578 4.087097 4.894550 3.950693 4.070692 4.888812 4.789054 0.000000 2.799989 6.487926 5.843564 5.136659 2.637991 4.983441 5.793633 4.799678 4.738747 6.315035 5.197154 5.771756 3.417416 7.816952 2.152794 3.854101 1.081693 3.393217 2.148060 4.314339 5.643720 2.940995 3.257945 3.814143 4.294390 4.733288 4.922772 6.182044 5.029033 6.277417 6.676356 5.265664 8.277460 8.352955 8.138923 4.934671 0.000000 5.622583 7.741417 4.744342 5.752980 2.605520 4.941381 4.700492 4.721638 4.682822 5.256658 5.473274 5.814241 3.423482 6.513044 3.861227 2.162478 3.390854 1.082422 2.139023 4.939867 4.544205 3.587817 3.928481 4.715890 5.240787 5.852022 6.061327 4.636871 6.124546 6.195516 6.894592 5.507163 6.426625 7.083287 7.222320 2.495443 4.278360 0.000000 3.053157 7.177469 4.835479 4.454115 5.220821 2.138977 3.240067 2.148492 3.688025 5.975353 2.846665 5.717621 3.399221 7.130781 3.026811 4.173002 3.547396 4.575278 4.276481 1.079042 3.155073 5.093512 4.199706 6.299472 4.803357 6.718019 6.058757 6.375266 2.573791 3.751442 6.498016 5.943368 7.433171 8.026657 7.037607 4.812152 3.843773 5.437418 0.000000 6.543582 7.790747 5.152591 6.455107 5.926003 3.132225 2.100542 2.154760 5.078886 6.509422 4.469531 7.226591 4.841669 7.296455 5.458643 4.396326 5.660366 4.632679 5.251459 3.137413 1.079157 5.852436 4.865962 7.102108 5.422201 7.491721 6.746195 6.624178 5.196091 4.750003 8.130430 7.606490 6.970026 8.309511 7.451805 4.261808 6.402858 4.717085 4.167186 0.000000 4.807525 4.871016 6.032634 6.335647 2.725411 4.144665 4.337775 2.671714 5.269941 7.024946 5.190883 7.119064 4.086860 8.361454 3.674815 3.829985 2.943836 3.138020 2.588055 3.185610 3.515174 2.167719 1.082925 3.412371 2.140552 3.880320 3.383667 6.892751 5.412116 6.116404 8.146270 6.972925 8.439288 9.156348 8.683066 4.579516 3.221658 3.525919 3.350271 3.904641 0.000000 6.927577 4.888520 8.876520 8.856313 2.552787 8.037873 8.305826 6.956892 8.165663 9.317650 8.686634 9.189895 6.642779 10.785403 5.871542 6.203021 4.486647 4.917541 3.876611 7.224842 7.663457 2.141205 3.396678 1.082888 3.873163 2.158625 3.393764 8.798464 8.794037 9.703462 10.192288 8.545397 10.978655 11.252444 11.368201 7.062376 4.135065 4.919474 7.080891 7.911301 4.298779 0.000000 6.518386 2.873281 8.274735 8.450530 4.583011 5.825410 5.997042 3.827094 7.438243 9.366529 7.022963 9.392555 6.404953 10.657269 5.824025 6.266838 5.054870 5.563845 4.885394 4.597512 4.883370 3.388363 2.147081 3.872802 1.082359 3.402433 2.152272 9.311787 7.065023 7.884989 10.371614 9.284433 10.712099 11.504983 10.876196 6.958916 4.916564 5.803061 4.566062 5.041729 2.457083 4.955501 0.000000 8.232783 2.864891 10.554370 10.500990 4.511370 9.035290 9.294063 7.484322 9.731885 11.217926 9.910467 11.075162 8.299230 12.676713 7.435321 7.968108 6.111808 6.756097 5.702108 7.960968 8.388400 3.393294 3.879864 2.152163 3.399539 1.082350 2.150399 10.828788 9.916493 10.923701 12.075924 10.549142 12.835080 13.264368 13.146674 8.818436 5.585872 6.766090 7.743207 8.535847 4.962592 2.497542 4.293208 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587790 0.0870842 0.0820280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.32D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.26D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94335315098 -2044.94335315099 -0.000000000015 -2044.94335315 2 2.038245830516e+03 -1.042743140509e+04 3.534529927769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1600.500S Mon Jul 19 06:48:43 2021 GINC-BELVIS15 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433532 RMSD=6.007e-09 Dipole=1.6169362,1.1274307,-0.4007509 Quadrupole=1.0461782,-3.2504981,2.2043199,0.4983298,-0.0719489,-2.3481248 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1453993413 1.6736501924 2.326039632 0 -6.6663370435 -1.3730721587 0.4523408271 0 4.0984064509 -0.1939415642 -0.6329851206 0 3.9103129042 1.149766415 1.1520208112 0 -1.9328879858 1.4333353366 -1.7089674286 0 1.9292114657 -1.914008587 0.9443207803 0 2.0443318861 -2.7568349051 -0.1156304181 0 -0.1014568268 -2.675667837 0.6056590698 0 3.2158806741 0.165590449 0.4095474628 0 4.8456194536 0.982993724 -1.0023786086 0 3.0206559546 -1.0491300164 1.3483826648 0 4.6081559322 1.9441878027 0.19100747 0 1.87526211 0.6650150852 -0.1538673931 0 6.2925008003 0.5888623837 -1.2325626836 0 0.8857672453 1.2815104756 0.6247542598 0 1.5466016899 0.3528361555 -1.4761961718 0 -0.3772338133 1.5569382691 0.1162806005 0 0.2890385008 0.6167625546 -2.0068254434 0 -0.6747455274 1.1982972894 -1.1953378221 0 0.639260998 -1.874936345 1.3498993634 0 0.8064303608 -3.1918991001 -0.2727982304 0 -3.0004542915 0.7459016603 -1.1532426335 0 -2.8545248738 -0.4720117392 -0.4891161164 0 -4.2606607213 1.3113998363 -1.3353698826 0 -3.9846435555 -1.1205005489 0.0048898601 0 -5.3878690099 0.6597074579 -0.8463606366 0 -5.2405687003 -0.5518983979 -0.1755535007 0 4.4118691416 1.4024106353 -1.9173875924 0 2.8025031827 -0.6723177217 2.345869777 0 3.9483561774 -1.618088693 1.3621246899 0 5.5327802353 2.2897998298 0.6542370783 0 3.99955441 2.8068557153 -0.1004000082 0 6.3590999645 -0.180030459 -2.0048896445 0 6.875021074 1.4560250456 -1.5566188617 0 6.7272702421 0.1949439002 -0.3105927571 0 2.2890828863 -0.1566454991 -2.0752230847 0 -1.137126195 2.0090325574 0.7393648483 0 0.0351477822 0.3426288587 -3.0227134211 0 0.3022446133 -1.2564830458 2.1673747802 0 0.548450375 -3.9063356638 -1.0393535699 0 -1.8826104517 -0.9293010722 -0.3512905785 0 -4.3449023006 2.2558934694 -1.8583249399 0 -3.8787612769 -2.0662727397 0.5204522877 0 -6.3717698979 1.0904352226 -0.980126816 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF13/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7690055519 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118946 0.000000 8.591652 0.000000 4.578644 10.883381 0.000000 3.049184 10.895861 2.242137 0.000000 5.080835 5.912082 6.338949 6.512193 0.000000 3.923621 8.626593 3.186210 3.654397 5.758512 0.000000 5.137999 8.838164 3.324951 4.511137 5.992873 1.359083 0.000000 4.840550 6.694618 5.033096 5.570166 5.059204 2.195092 2.265228 0.000000 3.199075 10.001377 1.412441 1.414958 5.710088 2.503244 3.192007 4.372178 0.000000 5.024640 11.840287 1.442205 2.354580 6.830098 4.548373 4.756033 6.359650 2.306021 0.000000 3.447598 9.733738 2.412201 2.380167 6.328319 1.450011 2.452101 3.597895 1.547601 3.603623 0.000000 4.077038 11.755284 2.347425 1.428859 6.830529 4.757090 5.363472 6.610254 2.269273 1.550630 3.580450 0.000000 2.774884 8.802284 2.430994 2.466122 4.184574 2.803621 3.426238 3.955308 1.537569 3.105496 2.550877 3.037092 0.000000 6.350832 13.214370 2.405478 3.416968 8.282338 5.481011 5.521609 7.410729 3.513015 1.517165 4.477641 2.588528 4.547679 0.000000 1.765093 8.006923 3.752322 3.072986 3.662530 3.376720 4.265990 4.078509 2.592493 4.291515 3.242418 3.805713 1.401934 5.758659 0.000000 4.045060 8.611061 2.742568 3.623500 3.650823 3.338245 3.430587 4.027661 2.525388 3.391920 3.480889 3.832112 1.397865 4.758006 2.390216 0.000000 2.686088 6.946274 4.863983 4.429628 2.401430 4.248860 4.952414 4.269719 3.864237 5.372058 4.455931 5.000966 2.437672 6.873275 1.389092 2.772542 0.000000 4.541375 7.640955 4.129887 4.834877 2.385889 4.219506 4.247215 4.221097 3.822149 4.680328 4.636200 5.024669 2.439649 6.053249 2.779062 1.390212 2.415663 0.000000 3.992366 6.725025 5.003754 5.151234 1.379123 4.587502 4.919575 4.310436 4.333487 5.527931 5.017712 5.512473 2.805635 6.993949 2.398929 2.393339 1.391934 1.387651 0.000000 3.715036 7.377618 4.327038 4.459570 5.188186 1.352772 2.213537 1.320503 3.418623 5.603073 2.520516 5.628576 3.200057 6.685696 3.248039 3.711206 3.785874 4.195095 4.201144 0.000000 5.526520 7.725038 4.467056 5.523971 5.564103 2.091655 1.321508 1.364713 4.188530 5.854662 3.481735 6.406842 4.004040 6.731439 4.563254 3.815910 4.909572 4.216687 4.724276 2.096541 0.000000 5.491286 4.528426 7.179679 7.296304 1.386035 5.981346 6.228617 4.817163 6.435984 7.851105 6.762694 7.818814 4.977741 9.294620 4.307072 4.575425 3.025022 3.400889 2.369674 5.136345 5.547416 0.000000 5.341195 4.028419 6.959977 7.147484 2.442908 5.197906 5.418367 3.692427 6.169599 7.853197 6.182816 7.873512 4.876075 9.238303 4.278473 4.585261 3.258852 3.656619 2.835510 4.190073 4.565871 1.394874 0.000000 6.539314 4.023627 8.522523 8.542719 2.360714 7.342668 7.602054 6.079743 7.762492 9.118282 8.111239 9.021428 6.281983 10.578367 5.507150 5.887527 4.153141 4.651144 3.590430 6.432157 6.861791 1.393226 2.423617 0.000000 6.285885 2.730473 8.160949 8.294598 3.697173 6.040353 6.248253 4.225945 7.325662 9.133062 7.133322 9.124865 6.127949 10.491564 5.465784 5.912615 4.493828 5.032836 4.215779 4.874291 5.227063 2.406939 1.393466 2.790452 0.000000 7.333198 2.730073 9.526997 9.523123 3.644103 7.960541 8.212450 6.417106 8.708959 10.239782 8.856654 10.131463 7.296071 11.686968 6.473742 6.969774 5.180557 5.794463 4.756616 6.897411 7.316638 2.408600 2.797543 1.390838 2.421324 0.000000 7.210522 1.761077 9.357021 9.401955 4.151297 7.383442 7.611512 5.615261 8.506978 10.235757 8.415311 10.166720 7.219169 11.637452 6.444678 6.969641 5.308897 5.941034 4.994986 6.216899 6.598883 2.767359 2.407885 2.403596 1.390401 1.392720 0.000000 5.361909 11.663857 2.072749 3.120361 6.348255 5.035037 5.113794 6.585332 2.893914 1.096034 4.314021 2.185722 3.176182 2.160468 4.348620 3.083182 5.205304 4.197973 5.141660 5.970657 6.067252 7.480472 7.638972 8.692514 8.975615 9.886029 10.001143 0.000000 2.872273 9.681707 3.283563 2.443872 6.580229 2.066101 3.313460 3.933793 2.149957 4.257364 1.088374 3.840562 2.982771 5.155176 3.233197 4.151676 4.477876 5.188949 5.303830 2.667933 4.146085 6.923110 6.330816 8.208224 7.193498 8.890828 8.429892 5.006987 0.000000 4.429587 10.656428 2.455845 2.776079 7.302864 2.083044 2.665673 4.253434 2.150682 3.627890 1.088361 3.807449 3.436352 4.134979 4.281453 4.208210 5.508507 5.452980 5.987129 3.319071 3.875764 7.758962 7.142813 9.123943 8.063632 9.860571 9.377503 4.482573 1.781914 0.000000 4.735364 12.738754 3.143778 2.044472 7.877466 5.544534 6.183081 7.510184 3.152802 2.219078 4.235689 1.090394 4.082940 2.651486 4.755234 4.917336 5.979528 6.113684 6.568537 6.463397 7.297041 8.858143 8.904030 10.041279 10.130802 11.143140 11.172683 2.942304 4.369230 4.275874 0.000000 3.913817 11.469026 3.049295 2.079054 6.298247 5.259688 5.897269 6.882941 2.801870 2.203603 4.233892 1.095221 3.017111 3.385098 3.542343 3.732560 4.556920 4.711570 5.063144 5.942568 6.797854 7.372661 7.607922 8.484851 8.898462 9.658697 9.831925 2.333220 4.418350 4.660658 1.785387 0.000000 7.026788 13.308769 2.644438 4.210820 8.452667 5.597181 5.369026 7.401484 3.978541 2.155986 4.810923 3.521374 4.923940 1.091843 6.245679 4.870688 7.272869 6.122134 7.213192 6.844258 6.550086 9.443723 9.342040 10.744856 10.579070 11.833792 11.748918 2.510674 5.640996 4.383661 3.722072 4.256292 0.000000 6.924663 13.978844 3.359327 4.027408 8.809256 6.486359 6.569642 8.391518 4.349752 2.156249 5.437919 2.903649 5.252713 1.093761 6.376520 5.442017 7.443385 6.654488 7.562799 7.643812 7.751077 9.909188 9.976019 11.138818 11.269832 12.309227 12.358261 2.490009 6.028653 5.151175 2.717476 3.494800 1.773076 0.000000 6.347888 13.506645 2.676956 3.314540 8.859312 5.389235 5.539036 7.464010 3.584595 2.154112 4.247224 2.793224 4.877244 1.092806 6.014870 5.312522 7.246463 6.671279 7.521923 6.641197 6.821179 9.779685 9.606638 11.091946 10.796991 12.135883 11.991880 3.066080 4.817959 3.715836 2.597330 3.782420 1.773921 1.778971 0.000000 4.901949 9.384446 2.314107 3.840599 4.526281 3.512190 3.265102 4.387173 2.671493 2.997608 3.612866 3.863600 2.130254 4.158511 3.365630 1.081519 3.853350 2.145464 3.375551 4.172038 3.828806 5.444616 5.391836 6.752902 6.679486 7.817424 7.775643 2.638520 4.480578 4.087097 4.894550 3.950693 4.070692 4.888812 4.789054 0.000000 2.799989 6.487926 5.843564 5.136659 2.637991 4.983441 5.793633 4.799678 4.738747 6.315035 5.197154 5.771756 3.417416 7.816952 2.152794 3.854101 1.081693 3.393217 2.148060 4.314339 5.643720 2.940995 3.257945 3.814143 4.294390 4.733288 4.922772 6.182044 5.029033 6.277417 6.676356 5.265664 8.277460 8.352955 8.138923 4.934671 0.000000 5.622583 7.741417 4.744342 5.752980 2.605520 4.941381 4.700492 4.721638 4.682822 5.256658 5.473274 5.814241 3.423482 6.513044 3.861227 2.162478 3.390854 1.082422 2.139023 4.939867 4.544205 3.587817 3.928481 4.715890 5.240787 5.852022 6.061327 4.636871 6.124546 6.195516 6.894592 5.507163 6.426625 7.083287 7.222320 2.495443 4.278360 0.000000 3.053157 7.177469 4.835479 4.454115 5.220821 2.138977 3.240067 2.148492 3.688025 5.975353 2.846665 5.717621 3.399221 7.130781 3.026811 4.173002 3.547396 4.575278 4.276481 1.079042 3.155073 5.093512 4.199706 6.299472 4.803357 6.718019 6.058757 6.375266 2.573791 3.751442 6.498016 5.943368 7.433171 8.026657 7.037607 4.812152 3.843773 5.437418 0.000000 6.543582 7.790747 5.152591 6.455107 5.926003 3.132225 2.100542 2.154760 5.078886 6.509422 4.469531 7.226591 4.841669 7.296455 5.458643 4.396326 5.660366 4.632679 5.251459 3.137413 1.079157 5.852436 4.865962 7.102108 5.422201 7.491721 6.746195 6.624178 5.196091 4.750003 8.130430 7.606490 6.970026 8.309511 7.451805 4.261808 6.402858 4.717085 4.167186 0.000000 4.807525 4.871016 6.032634 6.335647 2.725411 4.144665 4.337775 2.671714 5.269941 7.024946 5.190883 7.119064 4.086860 8.361454 3.674815 3.829985 2.943836 3.138020 2.588055 3.185610 3.515174 2.167719 1.082925 3.412371 2.140552 3.880320 3.383667 6.892751 5.412116 6.116404 8.146270 6.972925 8.439288 9.156348 8.683066 4.579516 3.221658 3.525919 3.350271 3.904641 0.000000 6.927577 4.888520 8.876520 8.856313 2.552787 8.037873 8.305826 6.956892 8.165663 9.317650 8.686634 9.189895 6.642779 10.785403 5.871542 6.203021 4.486647 4.917541 3.876611 7.224842 7.663457 2.141205 3.396678 1.082888 3.873163 2.158625 3.393764 8.798464 8.794037 9.703462 10.192288 8.545397 10.978655 11.252444 11.368201 7.062376 4.135065 4.919474 7.080891 7.911301 4.298779 0.000000 6.518386 2.873281 8.274735 8.450530 4.583011 5.825410 5.997042 3.827094 7.438243 9.366529 7.022963 9.392555 6.404953 10.657269 5.824025 6.266838 5.054870 5.563845 4.885394 4.597512 4.883370 3.388363 2.147081 3.872802 1.082359 3.402433 2.152272 9.311787 7.065023 7.884989 10.371614 9.284433 10.712099 11.504983 10.876196 6.958916 4.916564 5.803061 4.566062 5.041729 2.457083 4.955501 0.000000 8.232783 2.864891 10.554370 10.500990 4.511370 9.035290 9.294063 7.484322 9.731885 11.217926 9.910467 11.075162 8.299230 12.676713 7.435321 7.968108 6.111808 6.756097 5.702108 7.960968 8.388400 3.393294 3.879864 2.152163 3.399539 1.082350 2.150399 10.828788 9.916493 10.923701 12.075924 10.549142 12.835080 13.264368 13.146674 8.818436 5.585872 6.766090 7.743207 8.535847 4.962592 2.497542 4.293208 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587790 0.0870842 0.0820280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 712 RedAO= T EigKep= 1.32D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.26D-07 NBFU= 708 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= 720 720 720 720 720 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94335315098 -2044.94335315117 -0.000000000193 -2044.94335315 2 2.038245830516e+03 -1.042743140509e+04 3.534529927769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4570 278.18 0.0212 0.000 105 106 0.67386 105 107 -0.14006 -2044.77956322 2 Singlet-A 4.5575 272.04 0.0864 0.000 105 106 0.13254 105 107 0.68448 3 Singlet-A 4.9368 251.14 0.0168 0.000 103 109 -0.20258 104 107 0.12675 105 108 0.62213 4 Singlet-A 5.0740 244.35 0.0192 0.000 101 107 -0.14305 102 106 -0.19136 102 107 -0.11239 103 106 0.22060 103 107 0.16212 104 106 -0.37157 104 107 0.37190 105 106 -0.12140 105 108 -0.18616 5 Singlet-A 5.3976 229.70 0.1018 0.000 103 106 -0.23696 103 107 0.19978 104 106 -0.24893 104 107 -0.20497 105 109 0.50957 6 Singlet-A 5.4748 226.46 0.0156 0.000 102 106 0.22447 104 106 -0.32039 104 107 -0.19993 105 109 -0.19023 105 110 0.47952 7 Singlet-A 5.4888 225.89 0.0489 0.000 102 106 -0.27253 104 106 0.26661 104 107 0.16557 105 109 0.24404 105 110 0.49156 8 Singlet-A 5.6203 220.60 0.0948 0.000 101 106 0.17212 101 107 -0.35205 102 107 0.22752 103 106 0.43594 104 107 -0.26077 105 109 0.10226 9 Singlet-A 5.6436 219.69 0.0764 0.000 101 106 0.29197 102 106 -0.28536 102 107 0.17092 103 106 -0.24533 103 107 0.34902 103 108 -0.11902 105 109 -0.22797 105 111 -0.10129 10 Singlet-A 5.6560 219.21 0.0021 0.000 103 107 -0.22435 105 111 -0.39852 105 113 0.44876 105 114 0.11686 105 115 -0.17897 PT65311.600S Mon Jul 19 07:56:47 2021 GINC-BELVIS15 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433532 RMSD=6.002e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1453993413 1.6736501924 2.326039632 0 -6.6663370435 -1.3730721587 0.4523408271 0 4.0984064509 -0.1939415642 -0.6329851206 0 3.9103129042 1.149766415 1.1520208112 0 -1.9328879858 1.4333353366 -1.7089674286 0 1.9292114657 -1.914008587 0.9443207803 0 2.0443318861 -2.7568349051 -0.1156304181 0 -0.1014568268 -2.675667837 0.6056590698 0 3.2158806741 0.165590449 0.4095474628 0 4.8456194536 0.982993724 -1.0023786086 0 3.0206559546 -1.0491300164 1.3483826648 0 4.6081559322 1.9441878027 0.19100747 0 1.87526211 0.6650150852 -0.1538673931 0 6.2925008003 0.5888623837 -1.2325626836 0 0.8857672453 1.2815104756 0.6247542598 0 1.5466016899 0.3528361555 -1.4761961718 0 -0.3772338133 1.5569382691 0.1162806005 0 0.2890385008 0.6167625546 -2.0068254434 0 -0.6747455274 1.1982972894 -1.1953378221 0 0.639260998 -1.874936345 1.3498993634 0 0.8064303608 -3.1918991001 -0.2727982304 0 -3.0004542915 0.7459016603 -1.1532426335 0 -2.8545248738 -0.4720117392 -0.4891161164 0 -4.2606607213 1.3113998363 -1.3353698826 0 -3.9846435555 -1.1205005489 0.0048898601 0 -5.3878690099 0.6597074579 -0.8463606366 0 -5.2405687003 -0.5518983979 -0.1755535007 0 4.4118691416 1.4024106353 -1.9173875924 0 2.8025031827 -0.6723177217 2.345869777 0 3.9483561774 -1.618088693 1.3621246899 0 5.5327802353 2.2897998298 0.6542370783 0 3.99955441 2.8068557153 -0.1004000082 0 6.3590999645 -0.180030459 -2.0048896445 0 6.875021074 1.4560250456 -1.5566188617 0 6.7272702421 0.1949439002 -0.3105927571 0 2.2890828863 -0.1566454991 -2.0752230847 0 -1.137126195 2.0090325574 0.7393648483 0 0.0351477822 0.3426288587 -3.0227134211 0 0.3022446133 -1.2564830458 2.1673747802 0 0.548450375 -3.9063356638 -1.0393535699 0 -1.8826104517 -0.9293010722 -0.3512905785 0 -4.3449023006 2.2558934694 -1.8583249399 0 -3.8787612769 -2.0662727397 0.5204522877 0 -6.3717698979 1.0904352226 -0.980126816 Gaussian 16 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF13/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2809.7690055519 44 44 44 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0567118946 0.000000 8.591652 0.000000 4.578644 10.883381 0.000000 3.049184 10.895861 2.242137 0.000000 5.080835 5.912082 6.338949 6.512193 0.000000 3.923621 8.626593 3.186210 3.654397 5.758512 0.000000 5.137999 8.838164 3.324951 4.511137 5.992873 1.359083 0.000000 4.840550 6.694618 5.033096 5.570166 5.059204 2.195092 2.265228 0.000000 3.199075 10.001377 1.412441 1.414958 5.710088 2.503244 3.192007 4.372178 0.000000 5.024640 11.840287 1.442205 2.354580 6.830098 4.548373 4.756033 6.359650 2.306021 0.000000 3.447598 9.733738 2.412201 2.380167 6.328319 1.450011 2.452101 3.597895 1.547601 3.603623 0.000000 4.077038 11.755284 2.347425 1.428859 6.830529 4.757090 5.363472 6.610254 2.269273 1.550630 3.580450 0.000000 2.774884 8.802284 2.430994 2.466122 4.184574 2.803621 3.426238 3.955308 1.537569 3.105496 2.550877 3.037092 0.000000 6.350832 13.214370 2.405478 3.416968 8.282338 5.481011 5.521609 7.410729 3.513015 1.517165 4.477641 2.588528 4.547679 0.000000 1.765093 8.006923 3.752322 3.072986 3.662530 3.376720 4.265990 4.078509 2.592493 4.291515 3.242418 3.805713 1.401934 5.758659 0.000000 4.045060 8.611061 2.742568 3.623500 3.650823 3.338245 3.430587 4.027661 2.525388 3.391920 3.480889 3.832112 1.397865 4.758006 2.390216 0.000000 2.686088 6.946274 4.863983 4.429628 2.401430 4.248860 4.952414 4.269719 3.864237 5.372058 4.455931 5.000966 2.437672 6.873275 1.389092 2.772542 0.000000 4.541375 7.640955 4.129887 4.834877 2.385889 4.219506 4.247215 4.221097 3.822149 4.680328 4.636200 5.024669 2.439649 6.053249 2.779062 1.390212 2.415663 0.000000 3.992366 6.725025 5.003754 5.151234 1.379123 4.587502 4.919575 4.310436 4.333487 5.527931 5.017712 5.512473 2.805635 6.993949 2.398929 2.393339 1.391934 1.387651 0.000000 3.715036 7.377618 4.327038 4.459570 5.188186 1.352772 2.213537 1.320503 3.418623 5.603073 2.520516 5.628576 3.200057 6.685696 3.248039 3.711206 3.785874 4.195095 4.201144 0.000000 5.526520 7.725038 4.467056 5.523971 5.564103 2.091655 1.321508 1.364713 4.188530 5.854662 3.481735 6.406842 4.004040 6.731439 4.563254 3.815910 4.909572 4.216687 4.724276 2.096541 0.000000 5.491286 4.528426 7.179679 7.296304 1.386035 5.981346 6.228617 4.817163 6.435984 7.851105 6.762694 7.818814 4.977741 9.294620 4.307072 4.575425 3.025022 3.400889 2.369674 5.136345 5.547416 0.000000 5.341195 4.028419 6.959977 7.147484 2.442908 5.197906 5.418367 3.692427 6.169599 7.853197 6.182816 7.873512 4.876075 9.238303 4.278473 4.585261 3.258852 3.656619 2.835510 4.190073 4.565871 1.394874 0.000000 6.539314 4.023627 8.522523 8.542719 2.360714 7.342668 7.602054 6.079743 7.762492 9.118282 8.111239 9.021428 6.281983 10.578367 5.507150 5.887527 4.153141 4.651144 3.590430 6.432157 6.861791 1.393226 2.423617 0.000000 6.285885 2.730473 8.160949 8.294598 3.697173 6.040353 6.248253 4.225945 7.325662 9.133062 7.133322 9.124865 6.127949 10.491564 5.465784 5.912615 4.493828 5.032836 4.215779 4.874291 5.227063 2.406939 1.393466 2.790452 0.000000 7.333198 2.730073 9.526997 9.523123 3.644103 7.960541 8.212450 6.417106 8.708959 10.239782 8.856654 10.131463 7.296071 11.686968 6.473742 6.969774 5.180557 5.794463 4.756616 6.897411 7.316638 2.408600 2.797543 1.390838 2.421324 0.000000 7.210522 1.761077 9.357021 9.401955 4.151297 7.383442 7.611512 5.615261 8.506978 10.235757 8.415311 10.166720 7.219169 11.637452 6.444678 6.969641 5.308897 5.941034 4.994986 6.216899 6.598883 2.767359 2.407885 2.403596 1.390401 1.392720 0.000000 5.361909 11.663857 2.072749 3.120361 6.348255 5.035037 5.113794 6.585332 2.893914 1.096034 4.314021 2.185722 3.176182 2.160468 4.348620 3.083182 5.205304 4.197973 5.141660 5.970657 6.067252 7.480472 7.638972 8.692514 8.975615 9.886029 10.001143 0.000000 2.872273 9.681707 3.283563 2.443872 6.580229 2.066101 3.313460 3.933793 2.149957 4.257364 1.088374 3.840562 2.982771 5.155176 3.233197 4.151676 4.477876 5.188949 5.303830 2.667933 4.146085 6.923110 6.330816 8.208224 7.193498 8.890828 8.429892 5.006987 0.000000 4.429587 10.656428 2.455845 2.776079 7.302864 2.083044 2.665673 4.253434 2.150682 3.627890 1.088361 3.807449 3.436352 4.134979 4.281453 4.208210 5.508507 5.452980 5.987129 3.319071 3.875764 7.758962 7.142813 9.123943 8.063632 9.860571 9.377503 4.482573 1.781914 0.000000 4.735364 12.738754 3.143778 2.044472 7.877466 5.544534 6.183081 7.510184 3.152802 2.219078 4.235689 1.090394 4.082940 2.651486 4.755234 4.917336 5.979528 6.113684 6.568537 6.463397 7.297041 8.858143 8.904030 10.041279 10.130802 11.143140 11.172683 2.942304 4.369230 4.275874 0.000000 3.913817 11.469026 3.049295 2.079054 6.298247 5.259688 5.897269 6.882941 2.801870 2.203603 4.233892 1.095221 3.017111 3.385098 3.542343 3.732560 4.556920 4.711570 5.063144 5.942568 6.797854 7.372661 7.607922 8.484851 8.898462 9.658697 9.831925 2.333220 4.418350 4.660658 1.785387 0.000000 7.026788 13.308769 2.644438 4.210820 8.452667 5.597181 5.369026 7.401484 3.978541 2.155986 4.810923 3.521374 4.923940 1.091843 6.245679 4.870688 7.272869 6.122134 7.213192 6.844258 6.550086 9.443723 9.342040 10.744856 10.579070 11.833792 11.748918 2.510674 5.640996 4.383661 3.722072 4.256292 0.000000 6.924663 13.978844 3.359327 4.027408 8.809256 6.486359 6.569642 8.391518 4.349752 2.156249 5.437919 2.903649 5.252713 1.093761 6.376520 5.442017 7.443385 6.654488 7.562799 7.643812 7.751077 9.909188 9.976019 11.138818 11.269832 12.309227 12.358261 2.490009 6.028653 5.151175 2.717476 3.494800 1.773076 0.000000 6.347888 13.506645 2.676956 3.314540 8.859312 5.389235 5.539036 7.464010 3.584595 2.154112 4.247224 2.793224 4.877244 1.092806 6.014870 5.312522 7.246463 6.671279 7.521923 6.641197 6.821179 9.779685 9.606638 11.091946 10.796991 12.135883 11.991880 3.066080 4.817959 3.715836 2.597330 3.782420 1.773921 1.778971 0.000000 4.901949 9.384446 2.314107 3.840599 4.526281 3.512190 3.265102 4.387173 2.671493 2.997608 3.612866 3.863600 2.130254 4.158511 3.365630 1.081519 3.853350 2.145464 3.375551 4.172038 3.828806 5.444616 5.391836 6.752902 6.679486 7.817424 7.775643 2.638520 4.480578 4.087097 4.894550 3.950693 4.070692 4.888812 4.789054 0.000000 2.799989 6.487926 5.843564 5.136659 2.637991 4.983441 5.793633 4.799678 4.738747 6.315035 5.197154 5.771756 3.417416 7.816952 2.152794 3.854101 1.081693 3.393217 2.148060 4.314339 5.643720 2.940995 3.257945 3.814143 4.294390 4.733288 4.922772 6.182044 5.029033 6.277417 6.676356 5.265664 8.277460 8.352955 8.138923 4.934671 0.000000 5.622583 7.741417 4.744342 5.752980 2.605520 4.941381 4.700492 4.721638 4.682822 5.256658 5.473274 5.814241 3.423482 6.513044 3.861227 2.162478 3.390854 1.082422 2.139023 4.939867 4.544205 3.587817 3.928481 4.715890 5.240787 5.852022 6.061327 4.636871 6.124546 6.195516 6.894592 5.507163 6.426625 7.083287 7.222320 2.495443 4.278360 0.000000 3.053157 7.177469 4.835479 4.454115 5.220821 2.138977 3.240067 2.148492 3.688025 5.975353 2.846665 5.717621 3.399221 7.130781 3.026811 4.173002 3.547396 4.575278 4.276481 1.079042 3.155073 5.093512 4.199706 6.299472 4.803357 6.718019 6.058757 6.375266 2.573791 3.751442 6.498016 5.943368 7.433171 8.026657 7.037607 4.812152 3.843773 5.437418 0.000000 6.543582 7.790747 5.152591 6.455107 5.926003 3.132225 2.100542 2.154760 5.078886 6.509422 4.469531 7.226591 4.841669 7.296455 5.458643 4.396326 5.660366 4.632679 5.251459 3.137413 1.079157 5.852436 4.865962 7.102108 5.422201 7.491721 6.746195 6.624178 5.196091 4.750003 8.130430 7.606490 6.970026 8.309511 7.451805 4.261808 6.402858 4.717085 4.167186 0.000000 4.807525 4.871016 6.032634 6.335647 2.725411 4.144665 4.337775 2.671714 5.269941 7.024946 5.190883 7.119064 4.086860 8.361454 3.674815 3.829985 2.943836 3.138020 2.588055 3.185610 3.515174 2.167719 1.082925 3.412371 2.140552 3.880320 3.383667 6.892751 5.412116 6.116404 8.146270 6.972925 8.439288 9.156348 8.683066 4.579516 3.221658 3.525919 3.350271 3.904641 0.000000 6.927577 4.888520 8.876520 8.856313 2.552787 8.037873 8.305826 6.956892 8.165663 9.317650 8.686634 9.189895 6.642779 10.785403 5.871542 6.203021 4.486647 4.917541 3.876611 7.224842 7.663457 2.141205 3.396678 1.082888 3.873163 2.158625 3.393764 8.798464 8.794037 9.703462 10.192288 8.545397 10.978655 11.252444 11.368201 7.062376 4.135065 4.919474 7.080891 7.911301 4.298779 0.000000 6.518386 2.873281 8.274735 8.450530 4.583011 5.825410 5.997042 3.827094 7.438243 9.366529 7.022963 9.392555 6.404953 10.657269 5.824025 6.266838 5.054870 5.563845 4.885394 4.597512 4.883370 3.388363 2.147081 3.872802 1.082359 3.402433 2.152272 9.311787 7.065023 7.884989 10.371614 9.284433 10.712099 11.504983 10.876196 6.958916 4.916564 5.803061 4.566062 5.041729 2.457083 4.955501 0.000000 8.232783 2.864891 10.554370 10.500990 4.511370 9.035290 9.294063 7.484322 9.731885 11.217926 9.910467 11.075162 8.299230 12.676713 7.435321 7.968108 6.111808 6.756097 5.702108 7.960968 8.388400 3.393294 3.879864 2.152163 3.399539 1.082350 2.150399 10.828788 9.916493 10.923701 12.075924 10.549142 12.835080 13.264368 13.146674 8.818436 5.585872 6.766090 7.743207 8.535847 4.962592 2.497542 4.293208 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587790 0.0870842 0.0820280 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.90D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1342 1341 1342 1342 1342 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94805140083 -2045.03331686510 -0.085265464277 -2045.03298769367 0.000329171429 -2045.03392177602 -0.000934082345 -2045.03396991324 -0.000048137226 -2045.03398410283 -0.000014189583 -2045.03398558825 -0.000001485427 -2045.03398569586 -0.000000107605 -2045.03398571987 -0.000000024005 -2045.03398572197 -0.000000002105 -2045.03398572183 0.000000000138 -2045.03398572173 0.000000000101 -2045.03398572 12 2.037834749947e+03 -1.042760366920e+04 3.535022639874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT58389.100S Mon Jul 19 08:57:40 2021 GINC-BELVIS15 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0339857 RMSD=6.851e-09 Dipole=1.6081315,1.1093622,-0.3990226 Quadrupole=0.6224693,-3.0029677,2.3804984,0.2803648,0.1662073,-2.2902495 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1453993413 1.6736501924 2.326039632 0 -6.6663370435 -1.3730721587 0.4523408271 0 4.0984064509 -0.1939415642 -0.6329851206 0 3.9103129042 1.149766415 1.1520208112 0 -1.9328879858 1.4333353366 -1.7089674286 0 1.9292114657 -1.914008587 0.9443207803 0 2.0443318861 -2.7568349051 -0.1156304181 0 -0.1014568268 -2.675667837 0.6056590698 0 3.2158806741 0.165590449 0.4095474628 0 4.8456194536 0.982993724 -1.0023786086 0 3.0206559546 -1.0491300164 1.3483826648 0 4.6081559322 1.9441878027 0.19100747 0 1.87526211 0.6650150852 -0.1538673931 0 6.2925008003 0.5888623837 -1.2325626836 0 0.8857672453 1.2815104756 0.6247542598 0 1.5466016899 0.3528361555 -1.4761961718 0 -0.3772338133 1.5569382691 0.1162806005 0 0.2890385008 0.6167625546 -2.0068254434 0 -0.6747455274 1.1982972894 -1.1953378221 0 0.639260998 -1.874936345 1.3498993634 0 0.8064303608 -3.1918991001 -0.2727982304 0 -3.0004542915 0.7459016603 -1.1532426335 0 -2.8545248738 -0.4720117392 -0.4891161164 0 -4.2606607213 1.3113998363 -1.3353698826 0 -3.9846435555 -1.1205005489 0.0048898601 0 -5.3878690099 0.6597074579 -0.8463606366 0 -5.2405687003 -0.5518983979 -0.1755535007 0 4.4118691416 1.4024106353 -1.9173875924 0 2.8025031827 -0.6723177217 2.345869777 0 3.9483561774 -1.618088693 1.3621246899 0 5.5327802353 2.2897998298 0.6542370783 0 3.99955441 2.8068557153 -0.1004000082 0 6.3590999645 -0.180030459 -2.0048896445 0 6.875021074 1.4560250456 -1.5566188617 0 6.7272702421 0.1949439002 -0.3105927571 0 2.2890828863 -0.1566454991 -2.0752230847 0 -1.137126195 2.0090325574 0.7393648483 0 0.0351477822 0.3426288587 -3.0227134211 0 0.3022446133 -1.2564830458 2.1673747802 0 0.548450375 -3.9063356638 -1.0393535699 0 -1.8826104517 -0.9293010722 -0.3512905785 0 -4.3449023006 2.2558934694 -1.8583249399 0 -3.8787612769 -2.0662727397 0.5204522877 0 -6.3717698979 1.0904352226 -0.980126816