Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization difenoconazole_RS CONF138 gas EM64L-G16RevC.01 30-Aug-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 geom=check guess=read scf=xqc 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615986/Gau-21087.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615986/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF138 chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF138/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check gues 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 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=2,14=-2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 CONF138 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) 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 1.766 1.7585 1.4105 1.4362 1.4286 1.4295 1.3752 1.383 1.3606 1.4471 1.3545 1.3257 1.3216 1.3646 1.5434 1.5355 1.5321 1.5148 1.1006 1.0899 1.0907 1.0984 1.0944 1.4016 1.4022 1.0929 1.0945 1.0937 1.3943 1.3888 1.0833 1.3959 1.0823 1.3949 1.084 1.0812 1.0813 1.3937 1.3973 1.3942 1.0843 1.393 1.0844 1.3945 1.0839 1.3957 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 106.2947 108.5112 120.4431 121.512 109.6214 128.4017 102.0329 102.2936 106.2568 108.4157 111.0254 107.186 111.4296 112.254 101.2638 109.1012 109.2263 116.0148 109.8897 110.809 113.1794 108.3044 109.4527 108.2038 107.9267 109.7368 104.2212 109.6721 109.4616 111.1414 113.0577 109.16 124.3486 118.6702 116.8769 110.4639 110.3875 110.1361 108.3897 108.4722 108.9379 121.9352 115.9368 122.0969 122.2723 117.7106 120.0156 119.1693 120.0419 120.7855 119.2648 121.5469 119.1847 123.0339 116.6045 120.2752 110.5331 122.5673 126.8996 115.51 121.4527 123.0355 117.3684 121.7494 120.7661 119.7555 119.0708 121.1733 119.5905 119.8247 120.5844 119.36 120.5658 120.073 119.4694 120.5051 120.0237 119.5228 119.4224 121.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.798 -146.7264 89.5211 36.9342 159.7708 -78.9684 12.2643 128.0263 -108.7954 10.4875 -108.5733 131.6909 26.2739 -157.1036 -131.3462 52.5436 -173.6545 -0.8573 74.5594 -165.4683 -45.86 -96.773 23.1994 142.8077 1.0064 -178.9749 173.1669 -6.8144 0.4701 -179.054 -0.6589 179.3214 0.1038 179.6195 -79.458 160.5122 41.8257 166.2227 46.1928 -72.4937 43.5548 -76.4751 164.8384 -167.4509 16.385 -49.2186 134.6173 71.0179 -105.1462 -28.5887 89.4678 -147.3674 -146.5247 -28.4682 94.6966 86.8232 -155.1203 -31.9555 62.0921 -178.0456 -57.7115 175.6094 -64.5283 55.8058 -58.2005 61.6617 -178.0041 -0.3442 -178.2318 175.8827 -2.0049 178.7552 -0.8106 2.3054 -177.2604 -177.6753 1.6692 0.3312 179.6757 -0.9169 179.7732 178.6392 -0.6707 177.6569 1.1538 -1.6826 -178.1857 -177.5926 -0.8711 1.7338 178.4553 -176.15 3.6312 0.0006 179.7818 176.4907 -3.7008 0.5112 -179.6804 -0.4582 179.9396 179.7652 0.1631 -0.5559 179.9313 179.6371 0.1244 -179.6188 0.412 -0.0147 -179.9839 -179.8712 0.0981 -0.356 179.6132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2736.6103437393 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= 1.25D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.87D-07 NBFU= 709 Berny optimization. local minimum Step number 48 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00071 0.00462 0.00491 0.00622 0.00993 0.01269 0.01454 0.01648 0.02035 0.02122 0.02137 0.02150 0.02154 0.02156 0.02164 0.02166 0.02166 0.02175 0.02199 0.02202 0.02226 0.02387 0.02407 0.02467 0.02649 0.02952 0.03519 0.04039 0.04150 0.04652 0.04842 0.05060 0.05487 0.05587 0.05774 0.05790 0.05891 0.06644 0.06963 0.07589 0.08917 0.09446 0.10790 0.11215 0.12391 0.13038 0.14275 0.14616 0.15397 0.15682 0.15787 0.15920 0.15987 0.15991 0.16004 0.16010 0.16017 0.16053 0.16065 0.16311 0.19782 0.20372 0.20940 0.21901 0.22762 0.23068 0.23239 0.23644 0.23859 0.24113 0.24790 0.24844 0.25044 0.26214 0.26650 0.27500 0.29026 0.29058 0.29548 0.30810 0.31989 0.33175 0.33484 0.33736 0.33824 0.34208 0.34360 0.34409 0.34481 0.34722 0.35008 0.35457 0.35479 0.35520 0.35523 0.35559 0.35658 0.35796 0.35882 0.36120 0.36202 0.37960 0.38653 0.39299 0.40246 0.41532 0.41996 0.42580 0.42882 0.43304 0.45040 0.45586 0.46319 0.46404 0.46740 0.46919 0.47818 0.49480 0.49732 0.50353 0.52092 0.53100 0.55503 0.58388 0.64589 -6.33034984e-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 3.33551 3.32796 2.66917 2.72533 2.67386 2.70014 2.60621 2.61921 2.56829 2.74014 2.55639 2.49727 2.49537 2.57893 2.92452 2.90559 2.93020 2.86706 2.07121 2.05673 2.05671 2.06055 2.06967 2.64931 2.64156 2.06328 2.06691 2.06511 2.62500 2.62714 2.04378 2.63039 2.04410 2.62226 2.04548 2.03909 2.03931 2.63595 2.63281 2.63325 2.04644 2.62833 2.04637 2.62751 2.04536 2.63184 2.04534 1.88085 1.84786 2.05869 2.12170 1.90975 2.23568 1.79012 1.79158 1.83148 1.90366 1.93580 1.86457 1.97609 1.94685 1.80227 1.89755 1.89765 2.00844 1.92275 1.92851 1.97584 1.88706 1.91061 1.88552 1.88648 1.91796 1.82121 1.88036 1.92356 1.97531 1.94828 1.91192 2.15883 2.07040 2.04615 1.92669 1.92508 1.92309 1.89259 1.89511 1.90060 2.12847 2.02919 2.12423 2.13100 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-0.00009 -0.00006 -0.00009 -0.00010 -0.00007 -0.00007 -0.00009 -0.00006 0.00004 0.00003 0.00003 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00004 -0.00001 0.00004 0.00002 -0.00005 -0.00007 -0.00005 -0.00004 0.00003 0.00005 0.00003 -0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 3.33554 3.32798 2.66916 2.72533 2.67386 2.70015 2.60619 2.61922 2.56828 2.74013 2.55638 2.49727 2.49538 2.57894 2.92456 2.90558 2.93025 2.86705 2.07121 2.05673 2.05671 2.06055 2.06967 2.64928 2.64158 2.06328 2.06691 2.06511 2.62502 2.62712 2.04378 2.63037 2.04410 2.62228 2.04548 2.03910 2.03931 2.63595 2.63281 2.63326 2.04644 2.62833 2.04636 2.62749 2.04536 2.63184 2.04534 1.88080 1.84783 2.05872 2.12171 1.90975 2.23569 1.79013 1.79158 1.83146 1.90367 1.93582 1.86457 1.97606 1.94686 1.80227 1.89756 1.89767 2.00846 1.92273 1.92851 1.97586 1.88706 1.91062 1.88549 1.88647 1.91797 1.82118 1.88036 1.92356 1.97531 1.94829 1.91194 2.15882 2.07042 2.04614 1.92670 1.92506 1.92310 1.89258 1.89512 1.90060 2.12845 2.02918 2.12425 2.13098 2.05753 2.09329 2.08079 2.10686 2.09477 2.07673 2.12037 2.08527 2.09671 2.07974 2.10666 1.92666 2.14303 2.21347 2.00654 2.12512 2.15151 2.14525 2.02970 2.10744 2.08321 2.12140 2.07856 2.09086 2.08004 2.11228 2.09007 2.08999 2.10310 2.08432 2.10227 2.09658 2.08786 2.08491 2.11042 -0.58696 -2.57946 1.55280 0.27731 2.41812 -1.76459 0.66632 2.68607 -1.44718 -0.47760 -2.58162 1.61631 -1.13762 2.01726 -0.42232 2.76163 -2.97919 -0.01446 1.30804 -2.88689 -0.79779 -1.62111 0.46714 2.55624 0.01361 -3.12070 2.96355 -0.17077 0.01117 -3.12453 -0.00625 3.12770 -0.00340 3.13220 -1.55241 2.64163 0.56706 2.75990 0.67075 -1.40382 0.59192 -1.49723 2.71139 -2.96297 0.31643 -0.90948 2.36993 1.19436 -1.80941 0.12301 2.16231 -1.95418 -1.94205 0.09725 2.26395 2.14714 -2.09675 0.06995 1.00786 3.09907 -1.08525 3.01874 -1.17324 0.92564 -1.07343 1.01777 3.11665 0.09454 -2.99017 3.10009 0.01538 2.99551 -0.08942 -0.01717 -3.10210 -3.07466 0.02494 0.01312 3.11272 -0.00967 -3.10750 3.07413 -0.02370 3.11404 -0.04105 0.01414 -3.14095 -3.11566 0.03929 -0.01694 3.13802 -3.10636 0.03058 -0.00895 3.12798 3.10456 -0.03691 0.00434 -3.13713 0.00607 3.14064 -3.13098 0.00359 0.00313 3.13940 -3.13859 -0.00231 -3.13993 0.00137 0.00874 -3.13315 3.13530 -0.00600 -0.00100 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001131 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.709067e-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 1.4125 1.4422 1.4149 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 1.402 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3876 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3909 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 26 107.7645 105.8745 117.9541 121.5646 109.4207 128.0948 102.5662 102.6498 104.9362 109.0716 110.9133 106.8317 113.2218 111.5461 103.2627 108.7215 108.7274 115.0754 110.1657 110.4955 113.2075 108.1205 109.4698 108.0326 108.0874 109.8911 104.3475 107.7369 110.2117 113.177 111.6283 109.5448 123.6921 118.6251 117.2355 110.391 110.2987 110.1852 108.4373 108.5819 108.8965 121.9522 116.2639 121.7094 122.0971 117.8875 119.936 119.2214 120.7155 120.0193 118.9873 121.4873 119.4784 120.1329 119.1601 120.7026 110.3895 122.7864 126.8226 114.9668 121.7598 123.2725 122.9156 116.292 120.7476 119.3591 121.5451 119.0953 119.7981 119.1771 121.0248 119.7525 119.7498 120.4965 119.4222 120.4513 120.1258 119.6244 119.4572 120.9184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -33.6185 -147.7805 88.983 15.8792 138.5375 -101.1143 38.1682 153.8907 -82.9267 -27.3618 -147.9144 92.6105 -65.1993 115.5605 -24.193 158.2291 -170.6912 -0.833 74.9419 -165.4083 -45.7129 -92.8762 26.7735 146.469 0.7837 -178.8028 169.7934 -9.793 0.6443 -179.0214 -0.3595 179.2062 -0.1969 179.4632 -88.9331 151.3668 32.5026 158.1429 38.4428 -80.4214 33.9255 -85.7746 155.3612 -169.763 18.135 -52.1047 135.7933 68.4371 -103.6649 7.0519 123.8961 -111.9631 -111.2662 5.5781 129.7189 123.0261 -120.1297 4.0111 57.7435 177.5614 -62.1814 172.9582 -67.2239 53.0333 -61.5046 58.3133 178.5705 5.4173 -171.3234 177.6209 0.8802 171.6282 -5.1262 -0.984 -177.7384 -176.1639 1.4298 0.7524 178.3461 -0.5527 -178.0473 176.137 -1.3577 178.4202 -2.3515 0.8094 -179.9623 -178.5143 2.25 -0.9684 179.7959 -177.9835 1.7507 -0.5103 179.2239 177.8813 -2.1127 0.2471 -179.7468 0.3459 179.9455 -179.3948 0.2048 0.1789 179.875 -179.8272 -0.1312 -179.9057 0.0779 0.4978 -179.5187 179.6413 -0.3423 -0.0558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527795903 0.000000 8.197219 0.000000 4.589945 11.345960 0.000000 3.038772 10.503036 2.271221 0.000000 5.118403 5.908723 6.317159 6.450981 0.000000 4.101238 11.086728 3.074975 3.685867 6.087997 0.000000 5.341663 11.895789 3.166620 4.501324 6.502732 1.360649 0.000000 5.222906 10.816229 4.918750 5.674643 5.744036 2.199358 2.275519 0.000000 3.210486 10.416093 1.410495 1.428562 5.724937 2.496872 3.183046 4.413155 0.000000 5.012301 11.393227 1.436245 2.338090 6.713391 4.447887 4.598292 6.283169 2.277959 0.000000 3.460689 11.112534 2.397275 2.392850 6.454113 1.447117 2.450272 3.603763 1.543376 3.565802 0.000000 4.345220 11.259937 2.295581 1.429457 7.168215 4.692857 5.210367 6.715277 2.319658 1.532083 3.455733 0.000000 2.775226 9.029790 2.429298 2.449805 4.192929 2.882618 3.577013 4.134996 1.535530 3.084165 2.556343 3.331559 0.000000 6.492996 12.772704 2.404405 3.662011 7.964177 5.405210 5.252160 7.218102 3.596721 1.514763 4.615404 2.584096 4.499931 0.000000 1.765967 7.884199 3.750954 3.034818 3.687590 3.579984 4.539787 4.485295 2.598309 4.249449 3.282894 4.130929 1.401647 5.735371 0.000000 4.045807 9.067774 2.739807 3.610282 3.631964 3.395975 3.609603 4.153212 2.527846 3.369911 3.503112 4.136278 1.402198 4.554839 2.389096 0.000000 2.686404 6.664056 4.864012 4.373840 2.435744 4.545807 5.368760 4.875574 3.879386 5.302439 4.544903 5.344878 2.446568 6.750537 1.394334 2.777624 0.000000 4.541735 8.048975 4.119683 4.791320 2.356929 4.400765 4.598875 4.572060 3.828112 4.611899 4.706501 5.342839 2.444300 5.761192 2.778868 1.388824 2.420240 0.000000 3.997729 6.763699 5.002863 5.093573 1.375239 4.893830 5.393292 4.920778 4.353507 5.440999 5.131530 5.848653 2.819642 6.750359 2.406245 2.401783 1.395909 1.394882 0.000000 4.033258 10.411149 4.233161 4.565570 5.609440 1.354522 2.218983 1.321612 3.446997 5.544291 2.522708 5.730360 3.304505 6.619583 3.551743 3.743217 4.208562 4.376041 4.585013 0.000000 5.834654 11.696310 4.318568 5.564864 6.267582 2.088321 1.325746 1.364599 4.205771 5.723758 3.480137 6.375399 4.198210 6.424990 4.938204 4.016528 5.480790 4.658880 5.358908 2.092076 0.000000 5.368126 4.528089 7.336269 7.114254 1.383033 7.094537 7.667076 6.787273 6.601329 7.614156 7.336588 7.869140 5.079343 8.933936 4.266551 4.772799 2.887409 3.607029 2.394052 6.536948 7.451362 0.000000 6.215523 4.025785 8.483489 8.255909 2.372216 7.848873 8.423740 7.207416 7.688185 8.879585 8.240644 9.114071 6.177749 10.209093 5.286786 5.887933 3.898446 4.697055 3.503976 7.088590 8.023206 1.393704 0.000000 5.327385 4.025420 7.493336 6.994450 2.428756 7.672331 8.336409 7.713210 6.744866 7.525251 7.658613 7.628556 5.298945 8.855680 4.418084 5.162570 3.183036 4.168639 3.004786 7.274572 8.314168 1.397261 2.426323 0.000000 6.933792 2.730118 9.625324 9.174734 3.653251 9.031412 9.697075 8.448506 8.758719 9.928687 9.326552 10.033502 7.275264 11.291469 6.252246 7.110262 4.888355 5.964399 4.708736 8.250580 9.326790 2.411407 1.394190 2.800406 0.000000 6.140188 2.729735 8.759455 8.050429 3.688724 8.871914 9.616067 8.878781 7.936606 8.733003 8.809044 8.699227 6.539033 10.079675 5.529158 6.518005 4.331918 5.554983 4.345957 8.404418 9.573696 2.411448 2.798111 1.393012 2.429101 0.000000 6.888148 1.758472 9.735946 9.071159 4.150506 9.480467 10.224019 9.197406 8.856426 9.851884 9.570309 9.836308 7.418738 11.221892 6.343288 7.367374 5.053997 6.309723 5.034122 8.834167 10.019067 2.769621 2.407244 2.408599 1.394491 1.395684 0.000000 5.000238 10.618782 2.077284 2.815896 5.985412 4.877510 5.035224 6.475728 2.681388 1.100574 4.154034 2.169297 2.912234 2.165701 3.988499 2.932771 4.819548 3.971599 4.799415 5.802795 6.002497 6.856864 8.170896 6.703042 9.198350 7.918447 9.075927 0.000000 2.809152 10.770127 3.301734 2.509123 6.588622 2.067036 3.315561 3.931906 2.149601 4.267779 1.089872 3.804519 2.912293 5.424427 3.172399 4.091780 4.448791 5.151706 5.295362 2.664479 4.141084 7.303130 8.136410 7.566924 9.117585 8.604746 9.317794 4.799284 0.000000 4.376825 12.166133 2.490416 2.717143 7.467443 2.082049 2.664524 4.244373 2.146574 3.593729 1.090658 3.463351 3.463802 4.341519 4.307362 4.297019 5.597889 5.587150 6.135750 3.309879 3.866401 8.383268 9.313118 8.671601 10.406929 9.829626 10.629445 4.410372 1.783307 0.000000 5.044395 12.274392 2.808109 2.075304 8.211387 5.058201 5.521505 7.196781 2.978640 2.183483 3.740999 1.098381 4.237085 2.678129 5.045393 5.063201 6.325794 6.334030 6.873324 6.199159 6.774658 8.925949 10.146480 8.699405 11.065882 9.748818 10.874426 3.057205 4.068255 3.432936 0.000000 4.496399 10.869853 3.226522 2.069682 7.226082 5.595632 6.179250 7.531559 3.132296 2.204195 4.369668 1.094427 3.797669 3.159556 4.359531 4.579039 5.441801 5.614805 5.979693 6.518947 7.282709 7.779570 9.068931 7.348594 9.880539 8.322394 9.535640 2.401994 4.572582 4.488665 1.786977 0.000000 7.042801 12.950278 2.681671 4.414497 7.857528 5.525909 5.127871 7.109174 4.031125 2.155539 5.003068 3.514839 4.732751 1.092851 6.056436 4.467440 6.940437 5.582620 6.727115 6.701813 6.193383 8.928949 10.178765 8.959640 11.326936 10.241668 11.343948 2.496147 5.927611 4.777194 3.717534 4.090187 0.000000 7.022464 12.988764 3.357892 4.189841 8.473495 6.405020 6.323404 8.233863 4.396184 2.155782 5.522469 2.885812 5.204119 1.094450 6.330327 5.275311 7.295481 6.382250 7.305860 7.589315 7.485339 9.353403 10.679307 9.126401 11.690756 10.287093 11.502809 2.517802 6.235467 5.269029 2.929152 3.109016 1.773925 0.000000 6.759895 13.542709 2.642535 3.805875 8.709468 5.337125 5.158897 7.262994 3.791137 2.152045 4.488400 2.816243 4.965186 1.093692 6.197066 5.178805 7.331811 6.476432 7.442090 6.639372 6.414778 9.693715 10.927715 9.664929 12.024089 10.883900 11.992722 3.071316 5.291605 3.966743 2.500229 3.568724 1.774231 1.780712 0.000000 4.903990 10.066793 2.314126 3.848636 4.500892 3.457241 3.293375 4.316142 2.671049 3.008150 3.609153 4.105590 2.133634 3.913030 3.365674 1.083301 3.860590 2.146531 3.386529 4.064289 3.827596 5.716486 6.818618 6.117685 8.075719 7.489784 8.355444 2.678634 4.422582 4.177246 4.921185 4.676550 3.633879 4.715037 4.528878 0.000000 2.785969 5.832802 5.838442 5.063837 2.708920 5.313377 6.243835 5.503325 4.747559 6.232357 5.287752 6.100308 3.420526 7.710272 2.150927 3.859696 1.082286 3.404921 2.160187 4.810792 6.280414 2.639800 3.442332 2.828637 4.215841 3.722480 4.319576 5.759059 5.000148 6.353707 7.055071 6.099879 7.960838 8.207965 8.271210 4.942453 0.000000 5.624613 8.355668 4.734364 5.711249 2.555284 5.109761 5.055934 5.031225 4.690899 5.184854 5.551647 6.114318 3.429937 6.141856 3.862668 2.163120 3.395877 1.083965 2.143656 5.082074 4.980894 3.882484 4.877825 4.546103 6.180995 5.921941 6.609512 4.480158 6.097406 6.357747 7.087151 6.386370 5.781348 6.741277 6.910040 2.497921 4.292872 0.000000 3.389357 9.790947 4.772211 4.597317 5.497946 2.140167 3.246002 2.152086 3.720853 5.956225 2.846732 5.906590 3.442992 7.167893 3.264594 4.125694 3.865482 4.627460 4.514430 1.081180 3.153449 6.228740 6.705104 6.908579 7.755147 7.924289 8.297798 6.166729 2.564511 3.738497 6.407039 6.584068 7.367273 8.067801 7.213435 4.666938 4.256756 5.451262 0.000000 6.870730 12.332801 4.995264 6.486459 6.759884 3.130641 2.103025 2.154074 5.098408 6.361437 4.469840 7.174080 5.061005 6.891033 5.863563 4.646945 6.293397 5.166020 5.981255 3.134873 1.081269 8.007607 8.524966 8.947411 9.866265 10.229911 10.633535 6.606629 5.193196 4.742008 7.554378 8.091406 6.504770 7.957239 6.884079 4.300812 7.113604 5.275592 4.167730 0.000000 6.556190 4.894209 8.596582 8.560980 2.572600 7.670394 8.151058 6.741970 7.838485 9.143490 8.245571 9.471259 6.347421 10.436519 5.559541 5.961440 4.224900 4.755303 3.707136 6.802402 7.593234 2.141643 1.084291 3.400000 2.164361 3.882164 3.399713 8.492809 8.187541 9.310469 10.475980 9.543048 10.333375 10.995244 11.109893 6.827870 3.893390 4.835023 6.481883 8.007721 0.000000 4.996181 4.886806 6.791496 6.280364 2.675561 7.359616 8.002853 7.677924 6.126846 6.671921 7.197605 6.776057 4.753518 7.970268 4.013945 4.637534 2.995849 3.800523 2.843139 7.151599 8.138932 2.152969 3.404716 1.084360 3.884691 2.157186 3.397138 5.805281 7.168486 8.153976 7.857066 6.426828 8.108980 8.169564 8.814498 5.545322 2.900790 4.238619 6.858798 8.795720 4.286452 0.000000 7.743586 2.866006 10.540334 10.104818 4.527105 9.731795 10.387934 8.963884 9.649355 10.914123 10.113527 11.017944 8.175858 12.280483 7.137302 8.007186 5.786870 6.849345 5.615531 8.848130 9.914272 3.398199 2.157686 3.884281 1.083920 3.408143 2.152752 10.210572 9.872416 11.201129 12.035382 10.898089 12.297178 12.713662 12.989105 8.960932 5.079733 7.021211 8.323573 10.413628 2.506660 4.968588 0.000000 6.455305 2.864008 9.109740 8.240693 4.578418 9.472302 10.256896 9.674838 8.299726 8.926770 9.260258 8.788263 6.992555 10.248786 5.992953 7.061542 4.944151 6.211858 5.073643 9.104384 10.325084 3.398818 3.882050 2.156043 3.407674 1.083989 2.153359 8.095079 9.025831 10.240961 9.819290 8.285079 10.480650 10.348871 11.070844 8.011985 4.348547 6.614896 8.604949 11.019344 4.966143 2.494992 4.297431 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3077721 0.0781857 0.0724225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.592022 0.000000 4.578711 10.882958 0.000000 3.049238 10.895854 2.242177 0.000000 5.080836 5.912085 6.338917 6.512238 0.000000 3.923986 8.626247 3.186050 3.654438 5.758605 0.000000 5.138300 8.837744 3.324630 4.511059 5.992972 1.359079 0.000000 4.840965 6.694128 5.032802 5.570176 5.059138 2.195095 2.265231 0.000000 3.199133 10.001164 1.412465 1.414944 5.710115 2.503234 3.191916 4.372088 0.000000 5.024804 11.840257 1.442182 2.354572 6.830432 4.548261 4.755732 6.359487 2.306071 0.000000 3.447771 9.733441 2.412176 2.380177 6.328344 1.450021 2.452104 3.597891 1.547591 3.603537 0.000000 4.077215 11.755474 2.347402 1.428850 6.830823 4.757083 5.363287 6.610237 2.269295 1.550598 3.580408 0.000000 2.774906 8.802124 2.430974 2.466136 4.184596 2.803651 3.426201 3.955201 1.537573 3.105724 2.550870 3.037282 0.000000 6.350898 13.214160 2.405476 3.416891 8.282708 5.480651 5.521066 7.410344 3.512970 1.517180 4.477339 2.588483 4.547848 0.000000 1.765077 8.007059 3.752334 3.073004 3.662558 3.376952 4.266174 4.078690 2.592522 4.291742 3.242500 3.805923 1.401955 5.758826 0.000000 4.045065 8.610681 2.742494 3.623504 3.650850 3.338107 3.430371 4.027285 2.525368 3.392206 3.480808 3.832315 1.397853 4.758294 2.390232 0.000000 2.686074 6.946528 4.863960 4.429644 2.401450 4.249082 4.952617 4.269913 3.864252 5.372310 4.456000 5.001195 2.437674 6.873501 1.389093 2.772540 0.000000 4.541383 7.640582 4.129820 4.834902 2.385910 4.219425 4.247081 4.220732 3.822148 4.680647 4.636149 5.024924 2.439654 6.053601 2.779089 1.390223 2.415670 0.000000 3.992364 6.724993 5.003699 5.151252 1.379148 4.587585 4.919644 4.310365 4.333492 5.528220 5.017722 5.512722 2.805634 6.994251 2.398945 2.393334 1.391945 1.387642 0.000000 3.715458 7.377214 4.326832 4.459631 5.188103 1.352782 2.213538 1.320492 3.418564 5.602987 2.520518 5.628628 3.199964 6.685390 3.248206 3.710887 3.786019 4.194794 4.201060 0.000000 5.526834 7.724522 4.466653 5.523871 5.564056 2.091644 1.321501 1.364713 4.188375 5.854328 3.481720 6.406648 4.003883 6.730888 4.563374 3.815488 4.909712 4.216315 4.724200 2.096527 0.000000 5.491431 4.528440 7.179483 7.296321 1.386024 5.981275 6.228519 4.816929 6.435907 7.851292 6.762594 7.819061 4.977672 9.294773 4.307145 4.575245 3.025172 3.400671 2.369647 5.136130 5.547182 0.000000 5.341341 4.028413 6.959603 7.147365 2.442937 5.197693 5.418151 3.692099 6.169373 7.853163 6.182573 7.873574 4.875870 9.238165 4.278494 4.584901 3.259008 3.656255 2.835441 4.189742 4.565561 1.394886 0.000000 6.539514 4.023639 8.522383 8.542824 2.360685 7.342589 7.601927 6.079457 7.762472 9.118574 8.111162 9.021803 6.281973 10.578639 5.507271 5.887407 4.153314 4.650987 3.590436 6.431926 6.861503 1.393224 2.423618 0.000000 6.286130 2.730467 8.160512 8.294490 3.697181 6.040049 6.247920 4.225516 7.325405 9.132970 7.133023 9.124927 6.127733 10.491318 5.465843 5.912205 4.494027 5.032436 4.215714 4.873901 5.226646 2.406942 1.393458 2.790442 0.000000 7.333488 2.730084 9.526790 9.523228 3.644100 7.960394 8.212243 6.416757 8.708903 10.240006 8.856528 10.131822 7.296036 11.687123 6.473896 6.969585 5.180786 5.794246 4.756628 6.897135 7.316283 2.408624 2.797562 1.390851 2.421332 0.000000 7.210830 1.761081 9.356677 9.401961 4.151295 7.383193 7.611210 5.614854 8.506814 10.235803 8.415085 10.166933 7.219040 11.637368 6.444802 6.969321 5.309131 5.940703 4.994958 6.216557 6.598468 2.767369 2.407894 2.403585 1.390417 1.392709 0.000000 5.362277 11.664152 2.072727 3.120433 6.348891 5.035138 5.113670 6.585386 2.894110 1.096038 4.314111 2.185730 3.176653 2.160463 4.349101 3.083761 5.205836 4.198596 5.142248 5.970791 6.067091 7.480965 7.639249 8.693118 8.975837 9.886570 10.001507 0.000000 2.872436 9.681415 3.283614 2.443997 6.580167 2.066105 3.313469 3.933793 2.149978 4.257385 1.088373 3.840654 2.982733 5.154983 3.233217 4.151565 4.477872 5.188843 5.303766 2.667941 4.146084 6.922960 6.330531 8.208104 7.193180 8.890675 8.429652 5.007172 0.000000 4.429698 10.656103 2.455879 2.776007 7.302944 2.083055 2.665729 4.253468 2.150682 3.627698 1.088362 3.807262 3.436377 4.134513 4.281530 4.208205 5.508591 5.453002 5.987188 3.319096 3.875819 7.758893 7.142596 9.123889 8.063336 9.860452 9.377274 4.482533 1.781889 0.000000 4.735496 12.738950 3.143811 2.044472 7.877764 5.544474 6.182850 7.510136 3.152813 2.219054 4.235598 1.090397 4.083105 2.651427 4.755408 4.917540 5.979737 6.113946 6.568783 6.463417 7.296816 8.858398 8.904080 10.041679 10.130854 11.143522 11.172903 2.942265 4.369281 4.275609 0.000000 3.914107 11.469526 3.049239 2.079050 6.298689 5.259834 5.897215 6.883096 2.801938 2.203579 4.233955 1.095224 3.017399 3.385095 3.542687 3.732856 4.557298 4.711946 5.063537 5.942789 6.797797 7.373120 7.608216 8.485459 8.898792 9.659319 9.832417 2.333247 4.418546 4.660568 1.785364 0.000000 7.026848 13.308402 2.644402 4.210739 8.453043 5.596736 5.368381 7.400984 3.978485 2.155993 4.810586 3.521326 4.924097 1.091842 6.245840 4.870976 7.273092 6.122491 7.213496 6.843851 6.549418 9.443825 9.341829 10.745062 10.578714 11.833848 11.748713 2.510676 5.640754 4.383185 3.722014 4.256292 0.000000 6.924816 13.978882 3.359323 4.027358 8.809821 6.486071 6.569148 8.391227 4.349751 2.156272 5.437662 2.903638 5.252984 1.093760 6.376804 5.442431 7.443759 6.655006 7.563271 7.643601 7.750584 9.909555 9.976073 11.139342 11.269793 12.309641 12.358413 2.489997 6.028513 5.150712 2.717414 3.494844 1.773079 0.000000 6.347798 13.506201 2.676985 3.314403 8.859488 5.388721 5.538391 7.463483 3.584452 2.154126 4.246778 2.793159 4.877269 1.092808 6.014871 5.312655 7.246509 6.671459 7.522043 6.640736 6.820533 9.779636 9.606295 11.092005 10.796530 12.135817 11.991573 3.066081 4.817613 3.715211 2.597280 3.782386 1.773916 1.778970 0.000000 4.901960 9.383905 2.314003 3.840589 4.526310 3.511933 3.264707 4.386657 2.671461 2.997858 3.612740 3.863741 2.130243 4.158800 3.365647 1.081520 3.853351 2.145472 3.375548 4.171622 3.828197 5.444382 5.391393 6.752720 6.678950 7.817141 7.775198 2.639020 4.480449 4.087062 4.894712 3.950886 4.070994 4.889202 4.789214 0.000000 2.800008 6.488464 5.843565 5.136706 2.637958 4.983749 5.793926 4.800033 4.738789 6.315290 5.197277 5.772006 3.417432 7.817177 2.152808 3.854096 1.081690 3.393203 2.148044 4.314627 5.643994 2.941273 3.258319 3.814428 4.294862 4.733700 4.923259 6.182567 5.029089 6.277540 6.676587 5.266062 8.277679 8.353331 8.138966 4.934669 0.000000 5.622590 7.740874 4.744241 5.752991 2.605564 4.941217 4.700256 4.721128 4.682801 5.256963 5.473183 5.814476 3.423476 6.513420 3.861253 2.162477 3.390871 1.082421 2.139031 4.939469 4.543682 3.587526 3.928028 4.715649 5.240253 5.851684 6.060851 4.637465 6.124404 6.195508 6.894850 5.507511 6.427014 7.083843 7.222527 2.495434 4.278354 0.000000 3.053648 7.177137 4.835361 4.454257 5.220707 2.138982 3.240066 2.148485 3.688011 5.975385 2.846662 5.717802 3.399159 7.130595 3.026980 4.172740 3.547526 4.575009 4.276383 1.079042 3.155062 5.093308 4.199386 6.299265 4.803005 6.717783 6.058463 6.375532 2.573784 3.751435 6.498166 5.943737 7.432884 8.026586 7.037244 4.811822 3.844060 5.437066 0.000000 6.543884 7.790173 5.152143 6.454973 5.925964 3.132213 2.100532 2.154756 5.078718 6.509020 4.469516 7.226337 4.841507 7.295834 5.458756 4.395894 5.660510 4.632287 5.251386 3.137398 1.079157 5.852193 4.865675 7.101786 5.421781 7.491320 6.745744 6.623923 5.196091 4.750065 8.130144 7.606361 6.969276 8.308933 7.451115 4.261160 6.403139 4.716506 4.167175 0.000000 4.807547 4.871021 6.032150 6.335376 2.725437 4.144399 4.337560 2.671428 5.269590 7.024748 5.190551 7.118935 4.086524 8.361141 3.674714 3.829509 2.943888 3.137578 2.587922 3.185233 3.514924 2.167717 1.082928 3.412366 2.140564 3.880343 3.383691 6.892859 5.411732 6.116116 8.146118 6.973008 8.438923 9.156196 8.682557 4.578974 3.221916 3.525437 3.349884 3.904475 0.000000 6.927744 4.888533 8.876495 8.856491 2.552749 8.037867 8.305771 6.956653 8.165727 9.318084 8.686631 9.190382 6.642846 10.785870 5.871675 6.203021 4.486786 4.917503 3.876649 7.224662 7.663221 2.141203 3.396684 1.082890 3.873156 2.158627 3.393750 8.799207 8.793982 9.703490 10.192812 8.546098 10.979075 11.253181 11.368455 7.062341 4.135228 4.919388 7.080728 7.911025 4.298776 0.000000 6.518654 2.873216 8.274236 8.450375 4.583051 5.825049 5.996670 3.826654 7.437938 9.366336 7.022612 9.392534 6.404707 10.656872 5.824086 6.266389 5.055085 5.563434 4.885345 4.597097 4.882953 3.388382 2.147097 3.872792 1.082359 3.402421 2.152259 9.311910 7.064657 7.884631 10.371568 9.284689 10.711577 11.504777 10.875579 6.958318 4.917063 5.802511 4.565683 5.041327 2.457139 4.955494 0.000000 8.233089 2.864941 10.554192 10.501138 4.511348 9.035150 9.293853 7.483970 9.731857 11.218202 9.910359 11.075584 8.299221 12.676935 7.435489 7.967945 6.112031 6.755901 5.702121 7.960699 8.388035 3.393307 3.879883 2.152167 3.399559 1.082349 2.150405 10.829381 9.916363 10.923597 12.076380 10.549831 12.835196 13.264868 13.146671 8.818179 5.586258 6.765773 7.742985 8.535422 4.962615 2.497529 4.293204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587828 0.0870853 0.0820288 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= 719 719 719 719 719 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 2740.9756314313 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 -0.0529768750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2739.2507899005 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 -0.0525491114 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.2415419163 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 -0.0527857777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.0431054758 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 -0.0528252355 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2739.9694536482 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 -0.0528286021 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.2251501161 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 -0.0528278290 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.5982578885 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 -0.0528251512 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.8360170883 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 -0.0528256809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2741.1508925551 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 -0.0528367558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.5224992358 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 -0.0529487157 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.2241132126 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 -0.0529972974 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2743.0253397035 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 -0.0528922809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.5042373013 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 -0.0533249725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2747.7130108456 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 -0.0530364175 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.1107242935 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 -0.0529210340 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2748.1633937636 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 -0.0530751989 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2744.3109061585 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 -0.0529293560 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2759.5250773996 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 -0.0534816736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2770.9468137457 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 -0.0548978581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2772.4464168714 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 -0.0541834484 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2776.3181597914 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 -0.0545369890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2791.1706910032 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 -0.0555006670 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2815.0566052012 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 -0.0572009487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.1093215487 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 -0.0560402126 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.0420877518 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 -0.0558395663 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2810.5101037191 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 -0.0567084959 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2805.0030541062 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 -0.0563265214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4156604185 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 -0.0566508660 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4224457870 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 -0.0566868910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4242743047 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 -0.0566803823 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.1008977008 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 -0.0566494335 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.1079603063 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 -0.0566521984 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.1014736239 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 -0.0566572991 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.0199859055 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 -0.0566578340 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.1123097172 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 -0.0566741645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.2465145705 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 -0.0566997428 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.1928932855 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 -0.0566664055 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.3990138359 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 -0.0566872215 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7948674422 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 -0.0567366323 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4784720819 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 -0.0566927385 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.5123860258 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 -0.0566921849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.4210379111 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 -0.0566804996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.6527296664 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 -0.0566996574 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7588339157 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 -0.0567125829 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7939113878 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 -0.0567150867 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7659038748 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 -0.0567114334 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2809.7725769402 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 -0.0567119446 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 -2044.79512657113 -2044.93927827327 -0.144151702140 -2044.93816401070 0.001114262573 -2044.94070602828 -0.002542017583 -2044.94072847536 -0.000022447080 -2044.94080263204 -0.000074156673 -2044.94080587106 -0.000003239027 -2044.94080607782 -0.000000206752 -2044.94080614067 -0.000000062855 -2044.94080614637 -0.000000005695 -2044.94080614709 -0.000000000728 -2044.94080614711 -0.000000000012 -2044.94080614725 -0.000000000141 -2044.94080614725 0.000000000000 -2044.94080615 14 2.038111163373e+03 -1.028096302601e+04 3.461353492345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679389762 LenY= 3678842902 Requested convergence on RMS density matrix=1.00D-08 within 32 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. -3.52520404e-01 -1.50388559e+00 -4.18568100e-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 0.000037897 -0.000346147 -0.000634768 0.000175944 -0.000067952 -0.000047126 -0.001169474 0.000738439 0.001075061 0.000293777 0.000200441 0.000252169 0.000539675 0.000483999 0.000499178 -0.000671757 -0.000714755 -0.000809136 -0.004936990 -0.003530330 0.001953833 0.003125464 0.003425471 0.000235881 -0.000478933 -0.001941074 0.000124037 0.000690616 0.001275001 -0.000453960 0.000385985 0.000736538 0.001140645 0.001965188 0.003018882 -0.001318773 -0.002152928 -0.000272780 -0.000739171 0.000185645 0.000086689 -0.000068175 0.000266549 -0.000328257 -0.001578626 -0.000717030 0.000175562 0.000857519 0.000655437 -0.000372555 -0.001439578 -0.000168685 0.000225256 0.001222896 0.002057035 0.000244341 0.000757898 0.000088752 0.000250528 0.000252675 0.001682212 -0.000870437 -0.002044595 -0.002381745 0.000854318 0.001024707 0.000858630 0.001313711 -0.000085310 -0.000533495 -0.001669936 -0.000322963 0.000356191 0.001391136 0.000319632 -0.000612266 -0.001081953 0.000007375 0.001952253 -0.001091762 -0.000883571 0.000969434 -0.000657012 0.000627442 0.000454654 -0.000088998 -0.000926911 -0.000986214 -0.000117620 0.000067182 -0.001432741 -0.000636444 -0.000278937 -0.000048115 -0.001493650 0.000121009 -0.000099548 0.000484546 0.000704030 -0.000176761 -0.000669349 0.000183137 -0.000599245 0.000349581 -0.000469745 -0.001108362 0.000061576 0.000255294 0.000913788 -0.000128163 -0.000485386 0.000300399 0.000164402 0.001030058 0.000684612 -0.000342498 -0.000961010 -0.000212798 0.000813503 0.000938692 -0.000217251 0.001032004 0.000211322 -0.000957167 -0.000433338 0.000159402 0.000942688 0.000661607 -0.000200975 0.000078680 -0.001132523 -0.000272355 0.004936990 0.001109633 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94334600601 -2044.94335306364 -0.000007057632 -2044.94335303402 0.000000029620 -2044.94335313139 -0.000000097363 -2044.94335313506 -0.000000003676 -2044.94335313640 -0.000000001339 -2044.94335313627 0.000000000127 -2044.94335313629 -0.000000000016 -2044.94335313629 0.000000000001 -2044.94335314 9 2.038245783444e+03 -1.042743861295e+04 3.534533611371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679389762 LenY= 3678842902 Requested convergence on RMS density matrix=1.00D-08 within 32 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) PT758763.600S Tue Aug 31 05:54:03 2021 -1.69981992e+00 -1.06209878e+00 -1.72525711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9433531 4.161E-9 4.966E-6 1.0231173,-2.7708084,1.7476911,0.5380692,0.0550708,-2.8018587 C01 [X(C19H17Cl2N3O3)] 1.5822001 1.1975668 -0.3311847 0.000002055 -0.000000787 0.000004018 -0.000003897 -0.000001823 0.000001868 0.000002751 -0.000002837 0.000006022 -0.000002155 -0.000013394 0.000000715 0.000011932 -0.000001521 0.000003767 0.000000197 0.000012769 0.000002113 -0.000004226 -0.000003067 0.000003102 -0.000001914 -0.000000662 0.000001950 0.000002641 0.000014685 -0.000005594 0.000000437 -0.000007623 -0.000002936 -0.000002837 -0.000012736 0.000003777 -0.000004723 0.000017317 -0.000002062 0.000001147 0.000002109 0.000011717 -0.000002563 -0.000001065 -0.000001466 0.000004167 -0.000005855 -0.000010853 -0.000005214 0.000002417 -0.000010550 -0.000009900 -0.000001148 -0.000011572 0.000008570 0.000001305 0.000003710 0.000003958 0.000000590 0.000000758 0.000006710 0.000000697 0.000002405 0.000004569 -0.000003555 -0.000009055 -0.000013332 0.000000561 0.000009183 0.000008232 0.000006889 -0.000005073 -0.000003723 -0.000000846 -0.000001705 -0.000011128 -0.000000204 0.000002957 0.000003605 -0.000000289 -0.000002260 0.000008922 -0.000004071 -0.000000833 0.000000060 0.000001848 0.000001173 -0.000000945 0.000003204 0.000000554 0.000001187 0.000002191 -0.000001142 -0.000001541 -0.000000499 0.000000011 -0.000000755 -0.000000009 0.000001293 0.000001371 0.000001138 -0.000000860 0.000000104 0.000001858 -0.000000523 -0.000000337 0.000001221 -0.000000216 -0.000000078 -0.000000698 0.000001153 -0.000000054 0.000000523 0.000003364 -0.000002603 -0.000000336 0.000000170 0.000000108 0.000001390 0.000000471 -0.000000684 -0.000000390 0.000000264 -0.000004023 -0.000004821 0.000000701 -0.000000245 -0.000002040 0.000000151 0.000004537 -0.000000555 -0.000001351 -0.000000384 -0.000001880 0.000000686 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-BRAOJOS PAULAPLA Optimization difenoconazole_RS CONF138 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 CONF138 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/CONF138/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 1.4125 1.4422 1.4149 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 1.402 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3876 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3909 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 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 26 107.7645 105.8745 117.9541 121.5646 109.4207 128.0948 102.5662 102.6498 104.9362 109.0716 110.9133 106.8317 113.2218 111.5461 103.2627 108.7215 108.7274 115.0754 110.1657 110.4955 113.2075 108.1205 109.4698 108.0326 108.0874 109.8911 104.3475 107.7369 110.2117 113.177 111.6283 109.5448 123.6921 118.6251 117.2355 110.391 110.2987 110.1852 108.4373 108.5819 108.8965 121.9522 116.2639 121.7094 122.0971 117.8875 119.936 119.2214 120.7155 120.0193 118.9873 121.4873 119.4784 120.1329 119.1601 120.7026 110.3895 122.7864 126.8226 114.9668 121.7598 123.2725 122.9156 116.292 120.7476 119.3591 121.5451 119.0953 119.7981 119.1771 121.0248 119.7525 119.7498 120.4965 119.4222 120.4513 120.1258 119.6244 119.4572 120.9184 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -33.6185 -147.7805 88.983 15.8792 138.5375 -101.1143 38.1682 153.8907 -82.9267 -27.3618 -147.9144 92.6105 -65.1993 115.5605 -24.193 158.2291 -170.6912 -0.833 74.9419 -165.4083 -45.7129 -92.8762 26.7735 146.469 0.7837 -178.8028 169.7934 -9.793 0.6443 -179.0214 -0.3595 179.2062 -0.1969 179.4632 -88.9331 151.3668 32.5026 158.1429 38.4428 -80.4214 33.9255 -85.7746 155.3612 -169.763 18.135 -52.1047 135.7933 68.4371 -103.6649 7.0519 123.8961 -111.9631 -111.2662 5.5781 129.7189 123.0261 -120.1297 4.0111 57.7435 177.5614 -62.1814 172.9582 -67.2239 53.0333 -61.5046 58.3133 178.5705 5.4173 -171.3234 177.6209 0.8802 171.6282 -5.1262 -0.984 -177.7384 -176.1639 1.4298 0.7524 178.3461 -0.5527 -178.0473 176.137 -1.3577 178.4202 -2.3515 0.8094 -179.9623 -178.5143 2.25 -0.9684 179.7959 -177.9835 1.7507 -0.5103 179.2239 177.8813 -2.1127 0.2471 -179.7468 0.3459 179.9455 -179.3948 0.2048 0.1789 179.875 -179.8272 -0.1312 -179.9057 0.0779 0.4978 -179.5187 179.6413 -0.3423 -0.0558 179.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00072 0.00308 0.00412 0.00589 0.00843 0.01047 0.01343 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 0.03340 0.03679 0.03721 0.03922 0.04115 0.04334 0.04473 0.04491 0.04541 0.05026 0.05325 0.05829 0.06042 0.06187 0.06933 0.07262 0.08127 0.08519 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 0.16098 0.17506 0.17727 0.18228 0.18600 0.19153 0.19523 0.19760 0.21031 0.21285 0.21454 0.21939 0.23019 0.23380 0.24096 0.24696 0.25102 0.25234 0.25894 0.26208 0.27014 0.28144 0.29113 0.30114 0.31457 0.31733 0.32644 0.32733 0.33304 0.33470 0.33579 0.33932 0.34323 0.34574 0.34816 0.35042 0.35841 0.35929 0.36128 0.36204 0.36239 0.36256 0.36478 0.36658 0.36925 0.37024 0.37308 0.38282 0.40376 0.41207 0.41301 0.43120 0.44708 0.45787 0.46087 0.46478 0.46732 0.47318 0.49529 0.50998 0.51345 0.52201 0.54575 0.60030 Angle between quadratic step and forces= 69.79 degrees. 1 2 0.00027004 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33551 3.32796 2.66917 2.72533 2.67386 2.70014 2.60621 2.61921 2.56829 2.74014 2.55639 2.49727 2.49537 2.57893 2.92452 2.90559 2.93020 2.86706 2.07121 2.05673 2.05671 2.06055 2.06967 2.64931 2.64156 2.06328 2.06691 2.06511 2.62500 2.62714 2.04378 2.63039 2.04410 2.62226 2.04548 2.03909 2.03931 2.63595 2.63281 2.63325 2.04644 2.62833 2.04637 2.62751 2.04536 2.63184 2.04534 1.88085 1.84786 2.05869 2.12170 1.90975 2.23568 1.79012 1.79158 1.83148 1.90366 1.93580 1.86457 1.97609 1.94685 1.80227 1.89755 1.89765 2.00844 1.92275 1.92851 1.97584 1.88706 1.91061 1.88552 1.88648 1.91796 1.82121 1.88036 1.92356 1.97531 1.94828 1.91192 2.15883 2.07040 2.04615 1.92669 1.92508 1.92309 1.89259 1.89511 1.90060 2.12847 2.02919 2.12423 2.13100 2.05752 2.09328 2.08081 2.10688 2.09473 2.07672 2.12035 2.08529 2.09671 2.07974 2.10666 1.92666 2.14303 2.21347 2.00655 2.12511 2.15151 2.14528 2.02968 2.10744 2.08321 2.12136 2.07860 2.09087 2.08003 2.11228 2.09007 2.09003 2.10306 2.08431 2.10227 2.09659 2.08784 2.08492 2.11042 -0.58675 -2.57926 1.55305 0.27714 2.41794 -1.76478 0.66616 2.68590 -1.44734 -0.47755 -2.58159 1.61636 -1.13794 2.01691 -0.42225 2.76162 -2.97912 -0.01454 1.30798 -2.88692 -0.79784 -1.62100 0.46729 2.55637 0.01368 -3.12070 2.96345 -0.17092 0.01125 -3.12451 -0.00627 3.12774 -0.00344 3.13222 -1.55218 2.64185 0.56728 2.76011 0.67095 -1.40362 0.59211 -1.49705 2.71156 -2.96292 0.31651 -0.90940 2.37004 1.19445 -1.80929 0.12308 2.16240 -1.95412 -1.94196 0.09736 2.26402 2.14721 -2.09666 0.07001 1.00781 3.09903 -1.08527 3.01869 -1.17328 0.92561 -1.07346 1.01776 3.11664 0.09455 -2.99016 3.10007 0.01536 2.99548 -0.08947 -0.01717 -3.10212 -3.07464 0.02495 0.01313 3.11273 -0.00965 -3.10751 3.07417 -0.02370 3.11402 -0.04104 0.01413 -3.14094 -3.11566 0.03927 -0.01690 3.13803 -3.10640 0.03056 -0.00891 3.12805 3.10461 -0.03687 0.00431 -3.13717 0.00604 3.14064 -3.13103 0.00357 0.00312 3.13941 -3.13858 -0.00229 -3.13995 0.00136 0.00869 -3.13319 3.13533 -0.00597 -0.00097 3.14091 0.00000 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0.00003 0.00002 -0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00004 -0.00007 0.00005 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00015 -0.00015 -0.00018 -0.00002 -0.00001 0.00000 0.00026 0.00026 0.00027 -0.00026 -0.00024 -0.00026 0.00030 0.00032 -0.00008 0.00001 -0.00009 0.00003 0.00008 0.00005 0.00009 -0.00006 -0.00009 -0.00006 -0.00003 0.00000 0.00010 0.00013 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00023 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00020 -0.00019 -0.00019 -0.00005 -0.00009 -0.00008 -0.00012 -0.00007 -0.00011 0.00017 0.00013 0.00019 0.00016 0.00012 0.00018 0.00017 0.00013 0.00019 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00007 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00005 -0.00007 -0.00005 -0.00004 0.00004 0.00005 0.00003 -0.00000 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00004 -0.00007 0.00005 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00005 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00015 -0.00015 -0.00018 -0.00002 -0.00001 0.00000 0.00026 0.00026 0.00027 -0.00026 -0.00024 -0.00026 0.00030 0.00032 -0.00008 0.00001 -0.00009 0.00003 0.00008 0.00005 0.00009 -0.00006 -0.00009 -0.00006 -0.00003 0.00000 0.00010 0.00013 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00023 -0.00022 -0.00022 -0.00021 -0.00020 -0.00020 -0.00020 -0.00019 -0.00019 -0.00005 -0.00009 -0.00008 -0.00012 -0.00007 -0.00011 0.00017 0.00013 0.00019 0.00016 0.00012 0.00018 0.00017 0.00013 0.00019 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00007 -0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00005 0.00003 -0.00005 -0.00007 -0.00005 -0.00004 0.00004 0.00005 0.00003 -0.00000 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 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 1.91062 1.88550 1.88647 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 2.09672 2.07973 2.10666 1.92666 2.14303 2.21347 2.00654 2.12513 2.15150 2.14526 2.02970 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 -0.58690 -2.57941 1.55287 0.27712 2.41793 -1.76477 0.66643 2.68616 -1.44707 -0.47781 -2.58183 1.61610 -1.13764 2.01723 -0.42233 2.76163 -2.97921 -0.01451 1.30807 -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 -1.55240 2.64163 0.56706 2.75990 0.67075 -1.40382 0.59191 -1.49724 2.71137 -2.96297 0.31643 -0.90948 2.36992 1.19438 -1.80940 0.12325 2.16253 -1.95394 -1.94181 0.09748 2.26420 2.14738 -2.09652 0.07020 1.00784 3.09905 -1.08525 3.01872 -1.17325 0.92563 -1.07345 1.01776 3.11664 0.09454 -2.99018 3.10010 0.01538 2.99551 -0.08940 -0.01718 -3.10209 -3.07467 0.02493 0.01312 3.11272 -0.00966 -3.10749 3.07412 -0.02371 3.11403 -0.04105 0.01413 -3.14094 -3.11565 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 0.000003 0.001225 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.597846e-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 1.4125 1.4422 1.4149 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 1.402 1.3979 1.0918 1.0938 1.0928 1.3891 1.3902 1.0815 1.3919 1.0817 1.3876 1.0824 1.079 1.0792 1.3949 1.3932 1.3935 1.0829 1.3909 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 26 107.7645 105.8745 117.9541 121.5646 109.4207 128.0948 102.5662 102.6498 104.9362 109.0716 110.9133 106.8317 113.2218 111.5461 103.2627 108.7215 108.7274 115.0754 110.1657 110.4955 113.2075 108.1205 109.4698 108.0326 108.0874 109.8911 104.3475 107.7369 110.2117 113.177 111.6283 109.5448 123.6921 118.6251 117.2355 110.391 110.2987 110.1852 108.4373 108.5819 108.8965 121.9522 116.2639 121.7094 122.0971 117.8875 119.936 119.2214 120.7155 120.0193 118.9873 121.4873 119.4784 120.1329 119.1601 120.7026 110.3895 122.7864 126.8226 114.9668 121.7598 123.2725 122.9156 116.292 120.7476 119.3591 121.5451 119.0953 119.7981 119.1771 121.0248 119.7525 119.7498 120.4965 119.4222 120.4513 120.1258 119.6244 119.4572 120.9184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -33.6185 -147.7805 88.983 15.8792 138.5375 -101.1143 38.1682 153.8907 -82.9267 -27.3618 -147.9144 92.6105 -65.1993 115.5605 -24.193 158.2291 -170.6912 -0.833 74.9419 -165.4083 -45.7129 -92.8762 26.7735 146.469 0.7837 -178.8028 169.7934 -9.793 0.6443 -179.0214 -0.3595 179.2062 -0.1969 179.4632 -88.9331 151.3668 32.5026 158.1429 38.4428 -80.4214 33.9255 -85.7746 155.3612 -169.763 18.135 -52.1047 135.7933 68.4371 -103.6649 7.0519 123.8961 -111.9631 -111.2662 5.5781 129.7189 123.0261 -120.1297 4.0111 57.7435 177.5614 -62.1814 172.9582 -67.2239 53.0333 -61.5046 58.3133 178.5705 5.4173 -171.3234 177.6209 0.8802 171.6282 -5.1262 -0.984 -177.7384 -176.1639 1.4298 0.7524 178.3461 -0.5527 -178.0473 176.137 -1.3577 178.4202 -2.3515 0.8094 -179.9623 -178.5143 2.25 -0.9684 179.7959 -177.9835 1.7507 -0.5103 179.2239 177.8813 -2.1127 0.2471 -179.7468 0.3459 179.9455 -179.3948 0.2048 0.1789 179.875 -179.8272 -0.1312 -179.9057 0.0779 0.4978 -179.5187 179.6413 -0.3423 -0.0558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2809.7725769402 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 -0.0567119446 0.000000 8.592022 0.000000 4.578711 10.882958 0.000000 3.049238 10.895854 2.242177 0.000000 5.080836 5.912085 6.338917 6.512238 0.000000 3.923986 8.626247 3.186050 3.654438 5.758605 0.000000 5.138300 8.837744 3.324630 4.511059 5.992972 1.359079 0.000000 4.840965 6.694128 5.032802 5.570176 5.059138 2.195095 2.265231 0.000000 3.199133 10.001164 1.412465 1.414944 5.710115 2.503234 3.191916 4.372088 0.000000 5.024804 11.840257 1.442182 2.354572 6.830432 4.548261 4.755732 6.359487 2.306071 0.000000 3.447771 9.733441 2.412176 2.380177 6.328344 1.450021 2.452104 3.597891 1.547591 3.603537 0.000000 4.077215 11.755474 2.347402 1.428850 6.830823 4.757083 5.363287 6.610237 2.269295 1.550598 3.580408 0.000000 2.774906 8.802124 2.430974 2.466136 4.184596 2.803651 3.426201 3.955201 1.537573 3.105724 2.550870 3.037282 0.000000 6.350898 13.214160 2.405476 3.416891 8.282708 5.480651 5.521066 7.410344 3.512970 1.517180 4.477339 2.588483 4.547848 0.000000 1.765077 8.007059 3.752334 3.073004 3.662558 3.376952 4.266174 4.078690 2.592522 4.291742 3.242500 3.805923 1.401955 5.758826 0.000000 4.045065 8.610681 2.742494 3.623504 3.650850 3.338107 3.430371 4.027285 2.525368 3.392206 3.480808 3.832315 1.397853 4.758294 2.390232 0.000000 2.686074 6.946528 4.863960 4.429644 2.401450 4.249082 4.952617 4.269913 3.864252 5.372310 4.456000 5.001195 2.437674 6.873501 1.389093 2.772540 0.000000 4.541383 7.640582 4.129820 4.834902 2.385910 4.219425 4.247081 4.220732 3.822148 4.680647 4.636149 5.024924 2.439654 6.053601 2.779089 1.390223 2.415670 0.000000 3.992364 6.724993 5.003699 5.151252 1.379148 4.587585 4.919644 4.310365 4.333492 5.528220 5.017722 5.512722 2.805634 6.994251 2.398945 2.393334 1.391945 1.387642 0.000000 3.715458 7.377214 4.326832 4.459631 5.188103 1.352782 2.213538 1.320492 3.418564 5.602987 2.520518 5.628628 3.199964 6.685390 3.248206 3.710887 3.786019 4.194794 4.201060 0.000000 5.526834 7.724522 4.466653 5.523871 5.564056 2.091644 1.321501 1.364713 4.188375 5.854328 3.481720 6.406648 4.003883 6.730888 4.563374 3.815488 4.909712 4.216315 4.724200 2.096527 0.000000 5.491431 4.528440 7.179483 7.296321 1.386024 5.981275 6.228519 4.816929 6.435907 7.851292 6.762594 7.819061 4.977672 9.294773 4.307145 4.575245 3.025172 3.400671 2.369647 5.136130 5.547182 0.000000 5.341341 4.028413 6.959603 7.147365 2.442937 5.197693 5.418151 3.692099 6.169373 7.853163 6.182573 7.873574 4.875870 9.238165 4.278494 4.584901 3.259008 3.656255 2.835441 4.189742 4.565561 1.394886 0.000000 6.539514 4.023639 8.522383 8.542824 2.360685 7.342589 7.601927 6.079457 7.762472 9.118574 8.111162 9.021803 6.281973 10.578639 5.507271 5.887407 4.153314 4.650987 3.590436 6.431926 6.861503 1.393224 2.423618 0.000000 6.286130 2.730467 8.160512 8.294490 3.697181 6.040049 6.247920 4.225516 7.325405 9.132970 7.133023 9.124927 6.127733 10.491318 5.465843 5.912205 4.494027 5.032436 4.215714 4.873901 5.226646 2.406942 1.393458 2.790442 0.000000 7.333488 2.730084 9.526790 9.523228 3.644100 7.960394 8.212243 6.416757 8.708903 10.240006 8.856528 10.131822 7.296036 11.687123 6.473896 6.969585 5.180786 5.794246 4.756628 6.897135 7.316283 2.408624 2.797562 1.390851 2.421332 0.000000 7.210830 1.761081 9.356677 9.401961 4.151295 7.383193 7.611210 5.614854 8.506814 10.235803 8.415085 10.166933 7.219040 11.637368 6.444802 6.969321 5.309131 5.940703 4.994958 6.216557 6.598468 2.767369 2.407894 2.403585 1.390417 1.392709 0.000000 5.362277 11.664152 2.072727 3.120433 6.348891 5.035138 5.113670 6.585386 2.894110 1.096038 4.314111 2.185730 3.176653 2.160463 4.349101 3.083761 5.205836 4.198596 5.142248 5.970791 6.067091 7.480965 7.639249 8.693118 8.975837 9.886570 10.001507 0.000000 2.872436 9.681415 3.283614 2.443997 6.580167 2.066105 3.313469 3.933793 2.149978 4.257385 1.088373 3.840654 2.982733 5.154983 3.233217 4.151565 4.477872 5.188843 5.303766 2.667941 4.146084 6.922960 6.330531 8.208104 7.193180 8.890675 8.429652 5.007172 0.000000 4.429698 10.656103 2.455879 2.776007 7.302944 2.083055 2.665729 4.253468 2.150682 3.627698 1.088362 3.807262 3.436377 4.134513 4.281530 4.208205 5.508591 5.453002 5.987188 3.319096 3.875819 7.758893 7.142596 9.123889 8.063336 9.860452 9.377274 4.482533 1.781889 0.000000 4.735496 12.738950 3.143811 2.044472 7.877764 5.544474 6.182850 7.510136 3.152813 2.219054 4.235598 1.090397 4.083105 2.651427 4.755408 4.917540 5.979737 6.113946 6.568783 6.463417 7.296816 8.858398 8.904080 10.041679 10.130854 11.143522 11.172903 2.942265 4.369281 4.275609 0.000000 3.914107 11.469526 3.049239 2.079050 6.298689 5.259834 5.897215 6.883096 2.801938 2.203579 4.233955 1.095224 3.017399 3.385095 3.542687 3.732856 4.557298 4.711946 5.063537 5.942789 6.797797 7.373120 7.608216 8.485459 8.898792 9.659319 9.832417 2.333247 4.418546 4.660568 1.785364 0.000000 7.026848 13.308402 2.644402 4.210739 8.453043 5.596736 5.368381 7.400984 3.978485 2.155993 4.810586 3.521326 4.924097 1.091842 6.245840 4.870976 7.273092 6.122491 7.213496 6.843851 6.549418 9.443825 9.341829 10.745062 10.578714 11.833848 11.748713 2.510676 5.640754 4.383185 3.722014 4.256292 0.000000 6.924816 13.978882 3.359323 4.027358 8.809821 6.486071 6.569148 8.391227 4.349751 2.156272 5.437662 2.903638 5.252984 1.093760 6.376804 5.442431 7.443759 6.655006 7.563271 7.643601 7.750584 9.909555 9.976073 11.139342 11.269793 12.309641 12.358413 2.489997 6.028513 5.150712 2.717414 3.494844 1.773079 0.000000 6.347798 13.506201 2.676985 3.314403 8.859488 5.388721 5.538391 7.463483 3.584452 2.154126 4.246778 2.793159 4.877269 1.092808 6.014871 5.312655 7.246509 6.671459 7.522043 6.640736 6.820533 9.779636 9.606295 11.092005 10.796530 12.135817 11.991573 3.066081 4.817613 3.715211 2.597280 3.782386 1.773916 1.778970 0.000000 4.901960 9.383905 2.314003 3.840589 4.526310 3.511933 3.264707 4.386657 2.671461 2.997858 3.612740 3.863741 2.130243 4.158800 3.365647 1.081520 3.853351 2.145472 3.375548 4.171622 3.828197 5.444382 5.391393 6.752720 6.678950 7.817141 7.775198 2.639020 4.480449 4.087062 4.894712 3.950886 4.070994 4.889202 4.789214 0.000000 2.800008 6.488464 5.843565 5.136706 2.637958 4.983749 5.793926 4.800033 4.738789 6.315290 5.197277 5.772006 3.417432 7.817177 2.152808 3.854096 1.081690 3.393203 2.148044 4.314627 5.643994 2.941273 3.258319 3.814428 4.294862 4.733700 4.923259 6.182567 5.029089 6.277540 6.676587 5.266062 8.277679 8.353331 8.138966 4.934669 0.000000 5.622590 7.740874 4.744241 5.752991 2.605564 4.941217 4.700256 4.721128 4.682801 5.256963 5.473183 5.814476 3.423476 6.513420 3.861253 2.162477 3.390871 1.082421 2.139031 4.939469 4.543682 3.587526 3.928028 4.715649 5.240253 5.851684 6.060851 4.637465 6.124404 6.195508 6.894850 5.507511 6.427014 7.083843 7.222527 2.495434 4.278354 0.000000 3.053648 7.177137 4.835361 4.454257 5.220707 2.138982 3.240066 2.148485 3.688011 5.975385 2.846662 5.717802 3.399159 7.130595 3.026980 4.172740 3.547526 4.575009 4.276383 1.079042 3.155062 5.093308 4.199386 6.299265 4.803005 6.717783 6.058463 6.375532 2.573784 3.751435 6.498166 5.943737 7.432884 8.026586 7.037244 4.811822 3.844060 5.437066 0.000000 6.543884 7.790173 5.152143 6.454973 5.925964 3.132213 2.100532 2.154756 5.078718 6.509020 4.469516 7.226337 4.841507 7.295834 5.458756 4.395894 5.660510 4.632287 5.251386 3.137398 1.079157 5.852193 4.865675 7.101786 5.421781 7.491320 6.745744 6.623923 5.196091 4.750065 8.130144 7.606361 6.969276 8.308933 7.451115 4.261160 6.403139 4.716506 4.167175 0.000000 4.807547 4.871021 6.032150 6.335376 2.725437 4.144399 4.337560 2.671428 5.269590 7.024748 5.190551 7.118935 4.086524 8.361141 3.674714 3.829509 2.943888 3.137578 2.587922 3.185233 3.514924 2.167717 1.082928 3.412366 2.140564 3.880343 3.383691 6.892859 5.411732 6.116116 8.146118 6.973008 8.438923 9.156196 8.682557 4.578974 3.221916 3.525437 3.349884 3.904475 0.000000 6.927744 4.888533 8.876495 8.856491 2.552749 8.037867 8.305771 6.956653 8.165727 9.318084 8.686631 9.190382 6.642846 10.785870 5.871675 6.203021 4.486786 4.917503 3.876649 7.224662 7.663221 2.141203 3.396684 1.082890 3.873156 2.158627 3.393750 8.799207 8.793982 9.703490 10.192812 8.546098 10.979075 11.253181 11.368455 7.062341 4.135228 4.919388 7.080728 7.911025 4.298776 0.000000 6.518654 2.873216 8.274236 8.450375 4.583051 5.825049 5.996670 3.826654 7.437938 9.366336 7.022612 9.392534 6.404707 10.656872 5.824086 6.266389 5.055085 5.563434 4.885345 4.597097 4.882953 3.388382 2.147097 3.872792 1.082359 3.402421 2.152259 9.311910 7.064657 7.884631 10.371568 9.284689 10.711577 11.504777 10.875579 6.958318 4.917063 5.802511 4.565683 5.041327 2.457139 4.955494 0.000000 8.233089 2.864941 10.554192 10.501138 4.511348 9.035150 9.293853 7.483970 9.731857 11.218202 9.910359 11.075584 8.299221 12.676935 7.435489 7.967945 6.112031 6.755901 5.702121 7.960699 8.388035 3.393307 3.879883 2.152167 3.399559 1.082349 2.150405 10.829381 9.916363 10.923597 12.076380 10.549831 12.835196 13.264868 13.146671 8.818179 5.586258 6.765773 7.742985 8.535422 4.962615 2.497529 4.293204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587828 0.0870853 0.0820288 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 -2044.94335313653 -2044.94335314 1 2.038245783428e+03 -1.042743861340e+04 3.534533611843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679389762 LenY= 3678842902 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 3680501760 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 3.50D-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= 8.51D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-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. 365.853 5.591 225.801 6.623 1.991 223.140 482.224 -5.170 361.005 9.753 5.359 395.277 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT182389.500S Tue Aug 31 09:04:43 2021 -1.69982023e+00 -1.06209808e+00 -1.72526669e-01 3.65852557e+02 5.59081740e+00 2.25801166e+02 6.62331249e+00 1.99081813e+00 2.23140312e+02 -3.9528 0.0011 0.0018 0.0019 1.6214 2.7802 8.0040 22.9413 29.7005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9792 22.9300 29.6926 38.2453 47.8138 62.2645 67.6307 80.7956 92.1175 108.2582 126.8191 162.8316 167.9324 205.0075 213.7632 234.3604 244.4094 268.5190 287.1853 308.1510 330.3914 343.6799 346.3153 369.8495 388.3493 396.8448 428.0060 435.3370 451.1791 461.0881 482.4159 517.7574 553.1279 585.4037 595.1638 642.6069 657.7894 674.4919 688.9933 696.5228 708.1715 710.2752 720.4968 750.5245 757.3250 791.6176 823.0097 829.0694 834.2689 853.1399 857.8503 871.9786 887.1272 900.5833 902.4232 926.3509 938.2974 956.2187 961.7669 974.1355 987.2410 989.3752 1014.0575 1023.0628 1027.2488 1043.4996 1053.5831 1082.3920 1084.0396 1099.1587 1127.0991 1137.1097 1157.4351 1159.3269 1168.6148 1181.9844 1194.9407 1196.3471 1216.2796 1228.0368 1236.9579 1251.1545 1251.4767 1292.6828 1304.8050 1308.2940 1318.4422 1323.7801 1337.5108 1349.4736 1365.1097 1374.3635 1388.5723 1395.7377 1417.6900 1419.5567 1436.5533 1462.3392 1472.7535 1485.1512 1498.4105 1505.2882 1515.6223 1520.0169 1541.8466 1602.7000 1619.3447 1625.4336 1642.6056 3011.0439 3028.1363 3030.4795 3099.2114 3100.1894 3101.2555 3111.1662 3160.9911 3188.4885 3191.5855 3196.7517 3203.3588 3204.3827 3207.2990 3212.5384 3245.6366 3249.8167 9.6665 3.7622 5.1829 6.4497 7.0839 4.7089 4.8746 4.4455 6.2899 9.2102 4.3459 6.8350 7.2360 7.5350 6.1279 6.5764 1.5919 2.4739 5.1343 6.3596 5.2686 6.6164 5.7659 3.3561 4.8089 2.4264 3.1001 4.8985 6.1792 3.9330 3.9140 2.9205 4.9367 5.6955 5.2403 6.3387 6.1241 4.9942 3.4432 4.2370 6.2822 4.2079 3.9063 4.6890 4.8398 5.2796 3.7692 1.4213 3.2670 1.4497 1.5309 1.3965 2.4343 1.4039 1.7743 6.5252 1.9908 1.3215 1.5744 6.4496 1.3149 1.3741 5.7052 3.3998 4.7436 5.3075 3.3207 2.8364 2.5519 3.0349 1.9406 1.3198 1.4007 2.0033 1.9399 2.9112 1.8247 1.6409 2.5105 1.6985 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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 31-Aug-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/CONF138 #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 CONF138 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 2809.7725769402 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 -0.0567119446 0.000000 8.592022 0.000000 4.578711 10.882958 0.000000 3.049238 10.895854 2.242177 0.000000 5.080836 5.912085 6.338917 6.512238 0.000000 3.923986 8.626247 3.186050 3.654438 5.758605 0.000000 5.138300 8.837744 3.324630 4.511059 5.992972 1.359079 0.000000 4.840965 6.694128 5.032802 5.570176 5.059138 2.195095 2.265231 0.000000 3.199133 10.001164 1.412465 1.414944 5.710115 2.503234 3.191916 4.372088 0.000000 5.024804 11.840257 1.442182 2.354572 6.830432 4.548261 4.755732 6.359487 2.306071 0.000000 3.447771 9.733441 2.412176 2.380177 6.328344 1.450021 2.452104 3.597891 1.547591 3.603537 0.000000 4.077215 11.755474 2.347402 1.428850 6.830823 4.757083 5.363287 6.610237 2.269295 1.550598 3.580408 0.000000 2.774906 8.802124 2.430974 2.466136 4.184596 2.803651 3.426201 3.955201 1.537573 3.105724 2.550870 3.037282 0.000000 6.350898 13.214160 2.405476 3.416891 8.282708 5.480651 5.521066 7.410344 3.512970 1.517180 4.477339 2.588483 4.547848 0.000000 1.765077 8.007059 3.752334 3.073004 3.662558 3.376952 4.266174 4.078690 2.592522 4.291742 3.242500 3.805923 1.401955 5.758826 0.000000 4.045065 8.610681 2.742494 3.623504 3.650850 3.338107 3.430371 4.027285 2.525368 3.392206 3.480808 3.832315 1.397853 4.758294 2.390232 0.000000 2.686074 6.946528 4.863960 4.429644 2.401450 4.249082 4.952617 4.269913 3.864252 5.372310 4.456000 5.001195 2.437674 6.873501 1.389093 2.772540 0.000000 4.541383 7.640582 4.129820 4.834902 2.385910 4.219425 4.247081 4.220732 3.822148 4.680647 4.636149 5.024924 2.439654 6.053601 2.779089 1.390223 2.415670 0.000000 3.992364 6.724993 5.003699 5.151252 1.379148 4.587585 4.919644 4.310365 4.333492 5.528220 5.017722 5.512722 2.805634 6.994251 2.398945 2.393334 1.391945 1.387642 0.000000 3.715458 7.377214 4.326832 4.459631 5.188103 1.352782 2.213538 1.320492 3.418564 5.602987 2.520518 5.628628 3.199964 6.685390 3.248206 3.710887 3.786019 4.194794 4.201060 0.000000 5.526834 7.724522 4.466653 5.523871 5.564056 2.091644 1.321501 1.364713 4.188375 5.854328 3.481720 6.406648 4.003883 6.730888 4.563374 3.815488 4.909712 4.216315 4.724200 2.096527 0.000000 5.491431 4.528440 7.179483 7.296321 1.386024 5.981275 6.228519 4.816929 6.435907 7.851292 6.762594 7.819061 4.977672 9.294773 4.307145 4.575245 3.025172 3.400671 2.369647 5.136130 5.547182 0.000000 5.341341 4.028413 6.959603 7.147365 2.442937 5.197693 5.418151 3.692099 6.169373 7.853163 6.182573 7.873574 4.875870 9.238165 4.278494 4.584901 3.259008 3.656255 2.835441 4.189742 4.565561 1.394886 0.000000 6.539514 4.023639 8.522383 8.542824 2.360685 7.342589 7.601927 6.079457 7.762472 9.118574 8.111162 9.021803 6.281973 10.578639 5.507271 5.887407 4.153314 4.650987 3.590436 6.431926 6.861503 1.393224 2.423618 0.000000 6.286130 2.730467 8.160512 8.294490 3.697181 6.040049 6.247920 4.225516 7.325405 9.132970 7.133023 9.124927 6.127733 10.491318 5.465843 5.912205 4.494027 5.032436 4.215714 4.873901 5.226646 2.406942 1.393458 2.790442 0.000000 7.333488 2.730084 9.526790 9.523228 3.644100 7.960394 8.212243 6.416757 8.708903 10.240006 8.856528 10.131822 7.296036 11.687123 6.473896 6.969585 5.180786 5.794246 4.756628 6.897135 7.316283 2.408624 2.797562 1.390851 2.421332 0.000000 7.210830 1.761081 9.356677 9.401961 4.151295 7.383193 7.611210 5.614854 8.506814 10.235803 8.415085 10.166933 7.219040 11.637368 6.444802 6.969321 5.309131 5.940703 4.994958 6.216557 6.598468 2.767369 2.407894 2.403585 1.390417 1.392709 0.000000 5.362277 11.664152 2.072727 3.120433 6.348891 5.035138 5.113670 6.585386 2.894110 1.096038 4.314111 2.185730 3.176653 2.160463 4.349101 3.083761 5.205836 4.198596 5.142248 5.970791 6.067091 7.480965 7.639249 8.693118 8.975837 9.886570 10.001507 0.000000 2.872436 9.681415 3.283614 2.443997 6.580167 2.066105 3.313469 3.933793 2.149978 4.257385 1.088373 3.840654 2.982733 5.154983 3.233217 4.151565 4.477872 5.188843 5.303766 2.667941 4.146084 6.922960 6.330531 8.208104 7.193180 8.890675 8.429652 5.007172 0.000000 4.429698 10.656103 2.455879 2.776007 7.302944 2.083055 2.665729 4.253468 2.150682 3.627698 1.088362 3.807262 3.436377 4.134513 4.281530 4.208205 5.508591 5.453002 5.987188 3.319096 3.875819 7.758893 7.142596 9.123889 8.063336 9.860452 9.377274 4.482533 1.781889 0.000000 4.735496 12.738950 3.143811 2.044472 7.877764 5.544474 6.182850 7.510136 3.152813 2.219054 4.235598 1.090397 4.083105 2.651427 4.755408 4.917540 5.979737 6.113946 6.568783 6.463417 7.296816 8.858398 8.904080 10.041679 10.130854 11.143522 11.172903 2.942265 4.369281 4.275609 0.000000 3.914107 11.469526 3.049239 2.079050 6.298689 5.259834 5.897215 6.883096 2.801938 2.203579 4.233955 1.095224 3.017399 3.385095 3.542687 3.732856 4.557298 4.711946 5.063537 5.942789 6.797797 7.373120 7.608216 8.485459 8.898792 9.659319 9.832417 2.333247 4.418546 4.660568 1.785364 0.000000 7.026848 13.308402 2.644402 4.210739 8.453043 5.596736 5.368381 7.400984 3.978485 2.155993 4.810586 3.521326 4.924097 1.091842 6.245840 4.870976 7.273092 6.122491 7.213496 6.843851 6.549418 9.443825 9.341829 10.745062 10.578714 11.833848 11.748713 2.510676 5.640754 4.383185 3.722014 4.256292 0.000000 6.924816 13.978882 3.359323 4.027358 8.809821 6.486071 6.569148 8.391227 4.349751 2.156272 5.437662 2.903638 5.252984 1.093760 6.376804 5.442431 7.443759 6.655006 7.563271 7.643601 7.750584 9.909555 9.976073 11.139342 11.269793 12.309641 12.358413 2.489997 6.028513 5.150712 2.717414 3.494844 1.773079 0.000000 6.347798 13.506201 2.676985 3.314403 8.859488 5.388721 5.538391 7.463483 3.584452 2.154126 4.246778 2.793159 4.877269 1.092808 6.014871 5.312655 7.246509 6.671459 7.522043 6.640736 6.820533 9.779636 9.606295 11.092005 10.796530 12.135817 11.991573 3.066081 4.817613 3.715211 2.597280 3.782386 1.773916 1.778970 0.000000 4.901960 9.383905 2.314003 3.840589 4.526310 3.511933 3.264707 4.386657 2.671461 2.997858 3.612740 3.863741 2.130243 4.158800 3.365647 1.081520 3.853351 2.145472 3.375548 4.171622 3.828197 5.444382 5.391393 6.752720 6.678950 7.817141 7.775198 2.639020 4.480449 4.087062 4.894712 3.950886 4.070994 4.889202 4.789214 0.000000 2.800008 6.488464 5.843565 5.136706 2.637958 4.983749 5.793926 4.800033 4.738789 6.315290 5.197277 5.772006 3.417432 7.817177 2.152808 3.854096 1.081690 3.393203 2.148044 4.314627 5.643994 2.941273 3.258319 3.814428 4.294862 4.733700 4.923259 6.182567 5.029089 6.277540 6.676587 5.266062 8.277679 8.353331 8.138966 4.934669 0.000000 5.622590 7.740874 4.744241 5.752991 2.605564 4.941217 4.700256 4.721128 4.682801 5.256963 5.473183 5.814476 3.423476 6.513420 3.861253 2.162477 3.390871 1.082421 2.139031 4.939469 4.543682 3.587526 3.928028 4.715649 5.240253 5.851684 6.060851 4.637465 6.124404 6.195508 6.894850 5.507511 6.427014 7.083843 7.222527 2.495434 4.278354 0.000000 3.053648 7.177137 4.835361 4.454257 5.220707 2.138982 3.240066 2.148485 3.688011 5.975385 2.846662 5.717802 3.399159 7.130595 3.026980 4.172740 3.547526 4.575009 4.276383 1.079042 3.155062 5.093308 4.199386 6.299265 4.803005 6.717783 6.058463 6.375532 2.573784 3.751435 6.498166 5.943737 7.432884 8.026586 7.037244 4.811822 3.844060 5.437066 0.000000 6.543884 7.790173 5.152143 6.454973 5.925964 3.132213 2.100532 2.154756 5.078718 6.509020 4.469516 7.226337 4.841507 7.295834 5.458756 4.395894 5.660510 4.632287 5.251386 3.137398 1.079157 5.852193 4.865675 7.101786 5.421781 7.491320 6.745744 6.623923 5.196091 4.750065 8.130144 7.606361 6.969276 8.308933 7.451115 4.261160 6.403139 4.716506 4.167175 0.000000 4.807547 4.871021 6.032150 6.335376 2.725437 4.144399 4.337560 2.671428 5.269590 7.024748 5.190551 7.118935 4.086524 8.361141 3.674714 3.829509 2.943888 3.137578 2.587922 3.185233 3.514924 2.167717 1.082928 3.412366 2.140564 3.880343 3.383691 6.892859 5.411732 6.116116 8.146118 6.973008 8.438923 9.156196 8.682557 4.578974 3.221916 3.525437 3.349884 3.904475 0.000000 6.927744 4.888533 8.876495 8.856491 2.552749 8.037867 8.305771 6.956653 8.165727 9.318084 8.686631 9.190382 6.642846 10.785870 5.871675 6.203021 4.486786 4.917503 3.876649 7.224662 7.663221 2.141203 3.396684 1.082890 3.873156 2.158627 3.393750 8.799207 8.793982 9.703490 10.192812 8.546098 10.979075 11.253181 11.368455 7.062341 4.135228 4.919388 7.080728 7.911025 4.298776 0.000000 6.518654 2.873216 8.274236 8.450375 4.583051 5.825049 5.996670 3.826654 7.437938 9.366336 7.022612 9.392534 6.404707 10.656872 5.824086 6.266389 5.055085 5.563434 4.885345 4.597097 4.882953 3.388382 2.147097 3.872792 1.082359 3.402421 2.152259 9.311910 7.064657 7.884631 10.371568 9.284689 10.711577 11.504777 10.875579 6.958318 4.917063 5.802511 4.565683 5.041327 2.457139 4.955494 0.000000 8.233089 2.864941 10.554192 10.501138 4.511348 9.035150 9.293853 7.483970 9.731857 11.218202 9.910359 11.075584 8.299221 12.676935 7.435489 7.967945 6.112031 6.755901 5.702121 7.960699 8.388035 3.393307 3.879883 2.152167 3.399559 1.082349 2.150405 10.829381 9.916363 10.923597 12.076380 10.549831 12.835196 13.264868 13.146671 8.818179 5.586258 6.765773 7.742985 8.535422 4.962615 2.497529 4.293204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587828 0.0870853 0.0820288 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 -2044.94335313646 -2044.94335313640 0.000000000053 -2044.94335314 2 2.038245783412e+03 -1.042743861379e+04 3.534533612242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679389762 LenY= 3678842902 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. PT2015.600S Tue Aug 31 09:06:52 2021 GINC-BRAOJOS PAULAPLA 31-Aug-2021 0 Wavefunction difenoconazole_RS CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433531 RMSD=5.182e-09 Dipole=1.5822003,1.1975665,-0.3311849 Quadrupole=1.0231193,-2.7708095,1.7476902,0.538069,0.0550688,-2.8018585 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1386089833 1.4159896163 2.437023807 0 -6.6412540444 -1.6457705255 0.4565697898 0 4.0668574731 -0.110748053 -0.7345738702 0 3.8880420363 1.0653691906 1.165987235 0 -2.0220355948 1.4567833557 -1.5408594834 0 1.9728045134 -2.0158823829 0.7270424431 0 2.083631103 -2.7587261286 -0.4056523871 0 -0.0470470871 -2.7942305773 0.3626052464 0 3.199773676 0.1337761804 0.3532824529 0 4.7792262822 1.1119304896 -1.0129190398 0 3.0529447924 -1.1634234792 1.18439692 0 4.5465350828 1.9581161645 0.2654304259 0 1.8360397529 0.6479125192 -0.1366412403 0 6.2292041664 0.7748475715 -1.3057939247 0 0.8503400823 1.1690336435 0.7132456593 0 1.4853238304 0.4454777886 -1.4745544919 0 -0.4295033528 1.4571978357 0.2565833677 0 0.2106625743 0.7242443522 -1.9543959433 0 -0.7478004241 1.2083006475 -1.0754252838 0 0.6915151583 -2.0443714891 1.16006127 0 0.8527386764 -3.2083826829 -0.5761735237 0 -3.0610659648 0.6967277768 -1.027251382 0 -2.8727224981 -0.5710688782 -0.4768640579 0 -4.3375853433 1.244748129 -1.1333001808 0 -3.976555353 -1.2883829719 -0.019984695 0 -5.4385650463 0.5247605422 -0.681715756 0 -5.2488423058 -0.7373073999 -0.1241972561 0 4.3162660251 1.599716551 -1.8783846951 0 2.8483113632 -0.8815625791 2.2155297953 0 3.9934174587 -1.7083928906 1.1291535307 0 5.4731250237 2.283978897 0.7389394018 0 3.91244814 2.8280590256 0.0638172336 0 6.2960746026 0.0788269559 -2.1443659993 0 6.7849012282 1.6810633059 -1.5632501384 0 6.6927982649 0.3118929394 -0.4311615647 0 2.2256997562 0.0090945825 -2.1311363338 0 -1.1854673514 1.8339129181 0.9323473178 0 -0.0593734744 0.5345184826 -2.9852789433 0 0.3586514118 -1.5089782161 2.0357827846 0 0.5942107603 -3.8584640671 -1.3978409641 0 -1.8877852571 -1.014523144 -0.3995322609 0 -4.454913754 2.2293534719 -1.5685445041 0 -3.8377796824 -2.27305505 0.4074059227 0 -6.4347583517 0.941168941 -0.7570980687 Gaussian 16 31-Aug-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF138 #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 CONF138 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 2809.7725769402 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 -0.0567119446 0.000000 8.592022 0.000000 4.578711 10.882958 0.000000 3.049238 10.895854 2.242177 0.000000 5.080836 5.912085 6.338917 6.512238 0.000000 3.923986 8.626247 3.186050 3.654438 5.758605 0.000000 5.138300 8.837744 3.324630 4.511059 5.992972 1.359079 0.000000 4.840965 6.694128 5.032802 5.570176 5.059138 2.195095 2.265231 0.000000 3.199133 10.001164 1.412465 1.414944 5.710115 2.503234 3.191916 4.372088 0.000000 5.024804 11.840257 1.442182 2.354572 6.830432 4.548261 4.755732 6.359487 2.306071 0.000000 3.447771 9.733441 2.412176 2.380177 6.328344 1.450021 2.452104 3.597891 1.547591 3.603537 0.000000 4.077215 11.755474 2.347402 1.428850 6.830823 4.757083 5.363287 6.610237 2.269295 1.550598 3.580408 0.000000 2.774906 8.802124 2.430974 2.466136 4.184596 2.803651 3.426201 3.955201 1.537573 3.105724 2.550870 3.037282 0.000000 6.350898 13.214160 2.405476 3.416891 8.282708 5.480651 5.521066 7.410344 3.512970 1.517180 4.477339 2.588483 4.547848 0.000000 1.765077 8.007059 3.752334 3.073004 3.662558 3.376952 4.266174 4.078690 2.592522 4.291742 3.242500 3.805923 1.401955 5.758826 0.000000 4.045065 8.610681 2.742494 3.623504 3.650850 3.338107 3.430371 4.027285 2.525368 3.392206 3.480808 3.832315 1.397853 4.758294 2.390232 0.000000 2.686074 6.946528 4.863960 4.429644 2.401450 4.249082 4.952617 4.269913 3.864252 5.372310 4.456000 5.001195 2.437674 6.873501 1.389093 2.772540 0.000000 4.541383 7.640582 4.129820 4.834902 2.385910 4.219425 4.247081 4.220732 3.822148 4.680647 4.636149 5.024924 2.439654 6.053601 2.779089 1.390223 2.415670 0.000000 3.992364 6.724993 5.003699 5.151252 1.379148 4.587585 4.919644 4.310365 4.333492 5.528220 5.017722 5.512722 2.805634 6.994251 2.398945 2.393334 1.391945 1.387642 0.000000 3.715458 7.377214 4.326832 4.459631 5.188103 1.352782 2.213538 1.320492 3.418564 5.602987 2.520518 5.628628 3.199964 6.685390 3.248206 3.710887 3.786019 4.194794 4.201060 0.000000 5.526834 7.724522 4.466653 5.523871 5.564056 2.091644 1.321501 1.364713 4.188375 5.854328 3.481720 6.406648 4.003883 6.730888 4.563374 3.815488 4.909712 4.216315 4.724200 2.096527 0.000000 5.491431 4.528440 7.179483 7.296321 1.386024 5.981275 6.228519 4.816929 6.435907 7.851292 6.762594 7.819061 4.977672 9.294773 4.307145 4.575245 3.025172 3.400671 2.369647 5.136130 5.547182 0.000000 5.341341 4.028413 6.959603 7.147365 2.442937 5.197693 5.418151 3.692099 6.169373 7.853163 6.182573 7.873574 4.875870 9.238165 4.278494 4.584901 3.259008 3.656255 2.835441 4.189742 4.565561 1.394886 0.000000 6.539514 4.023639 8.522383 8.542824 2.360685 7.342589 7.601927 6.079457 7.762472 9.118574 8.111162 9.021803 6.281973 10.578639 5.507271 5.887407 4.153314 4.650987 3.590436 6.431926 6.861503 1.393224 2.423618 0.000000 6.286130 2.730467 8.160512 8.294490 3.697181 6.040049 6.247920 4.225516 7.325405 9.132970 7.133023 9.124927 6.127733 10.491318 5.465843 5.912205 4.494027 5.032436 4.215714 4.873901 5.226646 2.406942 1.393458 2.790442 0.000000 7.333488 2.730084 9.526790 9.523228 3.644100 7.960394 8.212243 6.416757 8.708903 10.240006 8.856528 10.131822 7.296036 11.687123 6.473896 6.969585 5.180786 5.794246 4.756628 6.897135 7.316283 2.408624 2.797562 1.390851 2.421332 0.000000 7.210830 1.761081 9.356677 9.401961 4.151295 7.383193 7.611210 5.614854 8.506814 10.235803 8.415085 10.166933 7.219040 11.637368 6.444802 6.969321 5.309131 5.940703 4.994958 6.216557 6.598468 2.767369 2.407894 2.403585 1.390417 1.392709 0.000000 5.362277 11.664152 2.072727 3.120433 6.348891 5.035138 5.113670 6.585386 2.894110 1.096038 4.314111 2.185730 3.176653 2.160463 4.349101 3.083761 5.205836 4.198596 5.142248 5.970791 6.067091 7.480965 7.639249 8.693118 8.975837 9.886570 10.001507 0.000000 2.872436 9.681415 3.283614 2.443997 6.580167 2.066105 3.313469 3.933793 2.149978 4.257385 1.088373 3.840654 2.982733 5.154983 3.233217 4.151565 4.477872 5.188843 5.303766 2.667941 4.146084 6.922960 6.330531 8.208104 7.193180 8.890675 8.429652 5.007172 0.000000 4.429698 10.656103 2.455879 2.776007 7.302944 2.083055 2.665729 4.253468 2.150682 3.627698 1.088362 3.807262 3.436377 4.134513 4.281530 4.208205 5.508591 5.453002 5.987188 3.319096 3.875819 7.758893 7.142596 9.123889 8.063336 9.860452 9.377274 4.482533 1.781889 0.000000 4.735496 12.738950 3.143811 2.044472 7.877764 5.544474 6.182850 7.510136 3.152813 2.219054 4.235598 1.090397 4.083105 2.651427 4.755408 4.917540 5.979737 6.113946 6.568783 6.463417 7.296816 8.858398 8.904080 10.041679 10.130854 11.143522 11.172903 2.942265 4.369281 4.275609 0.000000 3.914107 11.469526 3.049239 2.079050 6.298689 5.259834 5.897215 6.883096 2.801938 2.203579 4.233955 1.095224 3.017399 3.385095 3.542687 3.732856 4.557298 4.711946 5.063537 5.942789 6.797797 7.373120 7.608216 8.485459 8.898792 9.659319 9.832417 2.333247 4.418546 4.660568 1.785364 0.000000 7.026848 13.308402 2.644402 4.210739 8.453043 5.596736 5.368381 7.400984 3.978485 2.155993 4.810586 3.521326 4.924097 1.091842 6.245840 4.870976 7.273092 6.122491 7.213496 6.843851 6.549418 9.443825 9.341829 10.745062 10.578714 11.833848 11.748713 2.510676 5.640754 4.383185 3.722014 4.256292 0.000000 6.924816 13.978882 3.359323 4.027358 8.809821 6.486071 6.569148 8.391227 4.349751 2.156272 5.437662 2.903638 5.252984 1.093760 6.376804 5.442431 7.443759 6.655006 7.563271 7.643601 7.750584 9.909555 9.976073 11.139342 11.269793 12.309641 12.358413 2.489997 6.028513 5.150712 2.717414 3.494844 1.773079 0.000000 6.347798 13.506201 2.676985 3.314403 8.859488 5.388721 5.538391 7.463483 3.584452 2.154126 4.246778 2.793159 4.877269 1.092808 6.014871 5.312655 7.246509 6.671459 7.522043 6.640736 6.820533 9.779636 9.606295 11.092005 10.796530 12.135817 11.991573 3.066081 4.817613 3.715211 2.597280 3.782386 1.773916 1.778970 0.000000 4.901960 9.383905 2.314003 3.840589 4.526310 3.511933 3.264707 4.386657 2.671461 2.997858 3.612740 3.863741 2.130243 4.158800 3.365647 1.081520 3.853351 2.145472 3.375548 4.171622 3.828197 5.444382 5.391393 6.752720 6.678950 7.817141 7.775198 2.639020 4.480449 4.087062 4.894712 3.950886 4.070994 4.889202 4.789214 0.000000 2.800008 6.488464 5.843565 5.136706 2.637958 4.983749 5.793926 4.800033 4.738789 6.315290 5.197277 5.772006 3.417432 7.817177 2.152808 3.854096 1.081690 3.393203 2.148044 4.314627 5.643994 2.941273 3.258319 3.814428 4.294862 4.733700 4.923259 6.182567 5.029089 6.277540 6.676587 5.266062 8.277679 8.353331 8.138966 4.934669 0.000000 5.622590 7.740874 4.744241 5.752991 2.605564 4.941217 4.700256 4.721128 4.682801 5.256963 5.473183 5.814476 3.423476 6.513420 3.861253 2.162477 3.390871 1.082421 2.139031 4.939469 4.543682 3.587526 3.928028 4.715649 5.240253 5.851684 6.060851 4.637465 6.124404 6.195508 6.894850 5.507511 6.427014 7.083843 7.222527 2.495434 4.278354 0.000000 3.053648 7.177137 4.835361 4.454257 5.220707 2.138982 3.240066 2.148485 3.688011 5.975385 2.846662 5.717802 3.399159 7.130595 3.026980 4.172740 3.547526 4.575009 4.276383 1.079042 3.155062 5.093308 4.199386 6.299265 4.803005 6.717783 6.058463 6.375532 2.573784 3.751435 6.498166 5.943737 7.432884 8.026586 7.037244 4.811822 3.844060 5.437066 0.000000 6.543884 7.790173 5.152143 6.454973 5.925964 3.132213 2.100532 2.154756 5.078718 6.509020 4.469516 7.226337 4.841507 7.295834 5.458756 4.395894 5.660510 4.632287 5.251386 3.137398 1.079157 5.852193 4.865675 7.101786 5.421781 7.491320 6.745744 6.623923 5.196091 4.750065 8.130144 7.606361 6.969276 8.308933 7.451115 4.261160 6.403139 4.716506 4.167175 0.000000 4.807547 4.871021 6.032150 6.335376 2.725437 4.144399 4.337560 2.671428 5.269590 7.024748 5.190551 7.118935 4.086524 8.361141 3.674714 3.829509 2.943888 3.137578 2.587922 3.185233 3.514924 2.167717 1.082928 3.412366 2.140564 3.880343 3.383691 6.892859 5.411732 6.116116 8.146118 6.973008 8.438923 9.156196 8.682557 4.578974 3.221916 3.525437 3.349884 3.904475 0.000000 6.927744 4.888533 8.876495 8.856491 2.552749 8.037867 8.305771 6.956653 8.165727 9.318084 8.686631 9.190382 6.642846 10.785870 5.871675 6.203021 4.486786 4.917503 3.876649 7.224662 7.663221 2.141203 3.396684 1.082890 3.873156 2.158627 3.393750 8.799207 8.793982 9.703490 10.192812 8.546098 10.979075 11.253181 11.368455 7.062341 4.135228 4.919388 7.080728 7.911025 4.298776 0.000000 6.518654 2.873216 8.274236 8.450375 4.583051 5.825049 5.996670 3.826654 7.437938 9.366336 7.022612 9.392534 6.404707 10.656872 5.824086 6.266389 5.055085 5.563434 4.885345 4.597097 4.882953 3.388382 2.147097 3.872792 1.082359 3.402421 2.152259 9.311910 7.064657 7.884631 10.371568 9.284689 10.711577 11.504777 10.875579 6.958318 4.917063 5.802511 4.565683 5.041327 2.457139 4.955494 0.000000 8.233089 2.864941 10.554192 10.501138 4.511348 9.035150 9.293853 7.483970 9.731857 11.218202 9.910359 11.075584 8.299221 12.676935 7.435489 7.967945 6.112031 6.755901 5.702121 7.960699 8.388035 3.393307 3.879883 2.152167 3.399559 1.082349 2.150405 10.829381 9.916363 10.923597 12.076380 10.549831 12.835196 13.264868 13.146671 8.818179 5.586258 6.765773 7.742985 8.535422 4.962615 2.497529 4.293204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587828 0.0870853 0.0820288 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 -2044.94335313645 -2044.94335314 1 2.038245783493e+03 -1.042743861261e+04 3.534533610985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679389762 LenY= 3678842902 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 4.4569 278.19 0.0213 0.000 105 106 0.67387 105 107 -0.14010 -2044.77956565 2 Singlet-A 4.5574 272.05 0.0862 0.000 105 106 0.13260 105 107 0.68448 3 Singlet-A 4.9368 251.14 0.0168 0.000 103 109 -0.20263 104 107 0.12666 105 108 0.62218 4 Singlet-A 5.0739 244.36 0.0192 0.000 101 107 -0.14305 102 106 -0.19161 102 107 -0.11250 103 106 0.22062 103 107 0.16190 104 106 -0.37137 104 107 0.37215 105 106 -0.12132 105 108 -0.18597 5 Singlet-A 5.3976 229.70 0.1017 0.000 103 106 -0.23698 103 107 0.19978 104 106 -0.24909 104 107 -0.20479 105 109 0.50956 6 Singlet-A 5.4747 226.47 0.0152 0.000 102 106 0.22231 104 106 -0.31851 104 107 -0.19864 105 109 -0.18871 105 110 0.48308 7 Singlet-A 5.4888 225.89 0.0493 0.000 102 106 -0.27438 104 106 0.26901 104 107 0.16690 105 109 0.24514 105 110 0.48801 8 Singlet-A 5.6203 220.60 0.0953 0.000 101 106 0.17160 101 107 -0.35171 102 107 0.22710 103 106 0.43668 104 107 -0.26052 105 109 0.10282 9 Singlet-A 5.6435 219.69 0.0761 0.000 101 106 0.29217 102 106 -0.28474 102 107 0.17167 103 106 -0.24437 103 107 0.35009 103 108 -0.11895 105 109 -0.22788 105 111 -0.10045 10 Singlet-A 5.6559 219.21 0.0021 0.000 103 107 -0.22418 105 111 -0.39847 105 113 0.44870 105 114 0.11662 105 115 -0.17920 PT80437.800S Tue Aug 31 10:30:58 2021 GINC-BRAOJOS PAULAPLA 31-Aug-2021 0 Electronic spectrum difenoconazole_RS CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9433531 RMSD=8.771e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1386089833 1.4159896163 2.437023807 0 -6.6412540444 -1.6457705255 0.4565697898 0 4.0668574731 -0.110748053 -0.7345738702 0 3.8880420363 1.0653691906 1.165987235 0 -2.0220355948 1.4567833557 -1.5408594834 0 1.9728045134 -2.0158823829 0.7270424431 0 2.083631103 -2.7587261286 -0.4056523871 0 -0.0470470871 -2.7942305773 0.3626052464 0 3.199773676 0.1337761804 0.3532824529 0 4.7792262822 1.1119304896 -1.0129190398 0 3.0529447924 -1.1634234792 1.18439692 0 4.5465350828 1.9581161645 0.2654304259 0 1.8360397529 0.6479125192 -0.1366412403 0 6.2292041664 0.7748475715 -1.3057939247 0 0.8503400823 1.1690336435 0.7132456593 0 1.4853238304 0.4454777886 -1.4745544919 0 -0.4295033528 1.4571978357 0.2565833677 0 0.2106625743 0.7242443522 -1.9543959433 0 -0.7478004241 1.2083006475 -1.0754252838 0 0.6915151583 -2.0443714891 1.16006127 0 0.8527386764 -3.2083826829 -0.5761735237 0 -3.0610659648 0.6967277768 -1.027251382 0 -2.8727224981 -0.5710688782 -0.4768640579 0 -4.3375853433 1.244748129 -1.1333001808 0 -3.976555353 -1.2883829719 -0.019984695 0 -5.4385650463 0.5247605422 -0.681715756 0 -5.2488423058 -0.7373073999 -0.1241972561 0 4.3162660251 1.599716551 -1.8783846951 0 2.8483113632 -0.8815625791 2.2155297953 0 3.9934174587 -1.7083928906 1.1291535307 0 5.4731250237 2.283978897 0.7389394018 0 3.91244814 2.8280590256 0.0638172336 0 6.2960746026 0.0788269559 -2.1443659993 0 6.7849012282 1.6810633059 -1.5632501384 0 6.6927982649 0.3118929394 -0.4311615647 0 2.2256997562 0.0090945825 -2.1311363338 0 -1.1854673514 1.8339129181 0.9323473178 0 -0.0593734744 0.5345184826 -2.9852789433 0 0.3586514118 -1.5089782161 2.0357827846 0 0.5942107603 -3.8584640671 -1.3978409641 0 -1.8877852571 -1.014523144 -0.3995322609 0 -4.454913754 2.2293534719 -1.5685445041 0 -3.8377796824 -2.27305505 0.4074059227 0 -6.4347583517 0.941168941 -0.7570980687 Gaussian 16 31-Aug-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/CONF138 #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 CONF138 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 2809.7725769402 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 -0.0567119446 0.000000 8.592022 0.000000 4.578711 10.882958 0.000000 3.049238 10.895854 2.242177 0.000000 5.080836 5.912085 6.338917 6.512238 0.000000 3.923986 8.626247 3.186050 3.654438 5.758605 0.000000 5.138300 8.837744 3.324630 4.511059 5.992972 1.359079 0.000000 4.840965 6.694128 5.032802 5.570176 5.059138 2.195095 2.265231 0.000000 3.199133 10.001164 1.412465 1.414944 5.710115 2.503234 3.191916 4.372088 0.000000 5.024804 11.840257 1.442182 2.354572 6.830432 4.548261 4.755732 6.359487 2.306071 0.000000 3.447771 9.733441 2.412176 2.380177 6.328344 1.450021 2.452104 3.597891 1.547591 3.603537 0.000000 4.077215 11.755474 2.347402 1.428850 6.830823 4.757083 5.363287 6.610237 2.269295 1.550598 3.580408 0.000000 2.774906 8.802124 2.430974 2.466136 4.184596 2.803651 3.426201 3.955201 1.537573 3.105724 2.550870 3.037282 0.000000 6.350898 13.214160 2.405476 3.416891 8.282708 5.480651 5.521066 7.410344 3.512970 1.517180 4.477339 2.588483 4.547848 0.000000 1.765077 8.007059 3.752334 3.073004 3.662558 3.376952 4.266174 4.078690 2.592522 4.291742 3.242500 3.805923 1.401955 5.758826 0.000000 4.045065 8.610681 2.742494 3.623504 3.650850 3.338107 3.430371 4.027285 2.525368 3.392206 3.480808 3.832315 1.397853 4.758294 2.390232 0.000000 2.686074 6.946528 4.863960 4.429644 2.401450 4.249082 4.952617 4.269913 3.864252 5.372310 4.456000 5.001195 2.437674 6.873501 1.389093 2.772540 0.000000 4.541383 7.640582 4.129820 4.834902 2.385910 4.219425 4.247081 4.220732 3.822148 4.680647 4.636149 5.024924 2.439654 6.053601 2.779089 1.390223 2.415670 0.000000 3.992364 6.724993 5.003699 5.151252 1.379148 4.587585 4.919644 4.310365 4.333492 5.528220 5.017722 5.512722 2.805634 6.994251 2.398945 2.393334 1.391945 1.387642 0.000000 3.715458 7.377214 4.326832 4.459631 5.188103 1.352782 2.213538 1.320492 3.418564 5.602987 2.520518 5.628628 3.199964 6.685390 3.248206 3.710887 3.786019 4.194794 4.201060 0.000000 5.526834 7.724522 4.466653 5.523871 5.564056 2.091644 1.321501 1.364713 4.188375 5.854328 3.481720 6.406648 4.003883 6.730888 4.563374 3.815488 4.909712 4.216315 4.724200 2.096527 0.000000 5.491431 4.528440 7.179483 7.296321 1.386024 5.981275 6.228519 4.816929 6.435907 7.851292 6.762594 7.819061 4.977672 9.294773 4.307145 4.575245 3.025172 3.400671 2.369647 5.136130 5.547182 0.000000 5.341341 4.028413 6.959603 7.147365 2.442937 5.197693 5.418151 3.692099 6.169373 7.853163 6.182573 7.873574 4.875870 9.238165 4.278494 4.584901 3.259008 3.656255 2.835441 4.189742 4.565561 1.394886 0.000000 6.539514 4.023639 8.522383 8.542824 2.360685 7.342589 7.601927 6.079457 7.762472 9.118574 8.111162 9.021803 6.281973 10.578639 5.507271 5.887407 4.153314 4.650987 3.590436 6.431926 6.861503 1.393224 2.423618 0.000000 6.286130 2.730467 8.160512 8.294490 3.697181 6.040049 6.247920 4.225516 7.325405 9.132970 7.133023 9.124927 6.127733 10.491318 5.465843 5.912205 4.494027 5.032436 4.215714 4.873901 5.226646 2.406942 1.393458 2.790442 0.000000 7.333488 2.730084 9.526790 9.523228 3.644100 7.960394 8.212243 6.416757 8.708903 10.240006 8.856528 10.131822 7.296036 11.687123 6.473896 6.969585 5.180786 5.794246 4.756628 6.897135 7.316283 2.408624 2.797562 1.390851 2.421332 0.000000 7.210830 1.761081 9.356677 9.401961 4.151295 7.383193 7.611210 5.614854 8.506814 10.235803 8.415085 10.166933 7.219040 11.637368 6.444802 6.969321 5.309131 5.940703 4.994958 6.216557 6.598468 2.767369 2.407894 2.403585 1.390417 1.392709 0.000000 5.362277 11.664152 2.072727 3.120433 6.348891 5.035138 5.113670 6.585386 2.894110 1.096038 4.314111 2.185730 3.176653 2.160463 4.349101 3.083761 5.205836 4.198596 5.142248 5.970791 6.067091 7.480965 7.639249 8.693118 8.975837 9.886570 10.001507 0.000000 2.872436 9.681415 3.283614 2.443997 6.580167 2.066105 3.313469 3.933793 2.149978 4.257385 1.088373 3.840654 2.982733 5.154983 3.233217 4.151565 4.477872 5.188843 5.303766 2.667941 4.146084 6.922960 6.330531 8.208104 7.193180 8.890675 8.429652 5.007172 0.000000 4.429698 10.656103 2.455879 2.776007 7.302944 2.083055 2.665729 4.253468 2.150682 3.627698 1.088362 3.807262 3.436377 4.134513 4.281530 4.208205 5.508591 5.453002 5.987188 3.319096 3.875819 7.758893 7.142596 9.123889 8.063336 9.860452 9.377274 4.482533 1.781889 0.000000 4.735496 12.738950 3.143811 2.044472 7.877764 5.544474 6.182850 7.510136 3.152813 2.219054 4.235598 1.090397 4.083105 2.651427 4.755408 4.917540 5.979737 6.113946 6.568783 6.463417 7.296816 8.858398 8.904080 10.041679 10.130854 11.143522 11.172903 2.942265 4.369281 4.275609 0.000000 3.914107 11.469526 3.049239 2.079050 6.298689 5.259834 5.897215 6.883096 2.801938 2.203579 4.233955 1.095224 3.017399 3.385095 3.542687 3.732856 4.557298 4.711946 5.063537 5.942789 6.797797 7.373120 7.608216 8.485459 8.898792 9.659319 9.832417 2.333247 4.418546 4.660568 1.785364 0.000000 7.026848 13.308402 2.644402 4.210739 8.453043 5.596736 5.368381 7.400984 3.978485 2.155993 4.810586 3.521326 4.924097 1.091842 6.245840 4.870976 7.273092 6.122491 7.213496 6.843851 6.549418 9.443825 9.341829 10.745062 10.578714 11.833848 11.748713 2.510676 5.640754 4.383185 3.722014 4.256292 0.000000 6.924816 13.978882 3.359323 4.027358 8.809821 6.486071 6.569148 8.391227 4.349751 2.156272 5.437662 2.903638 5.252984 1.093760 6.376804 5.442431 7.443759 6.655006 7.563271 7.643601 7.750584 9.909555 9.976073 11.139342 11.269793 12.309641 12.358413 2.489997 6.028513 5.150712 2.717414 3.494844 1.773079 0.000000 6.347798 13.506201 2.676985 3.314403 8.859488 5.388721 5.538391 7.463483 3.584452 2.154126 4.246778 2.793159 4.877269 1.092808 6.014871 5.312655 7.246509 6.671459 7.522043 6.640736 6.820533 9.779636 9.606295 11.092005 10.796530 12.135817 11.991573 3.066081 4.817613 3.715211 2.597280 3.782386 1.773916 1.778970 0.000000 4.901960 9.383905 2.314003 3.840589 4.526310 3.511933 3.264707 4.386657 2.671461 2.997858 3.612740 3.863741 2.130243 4.158800 3.365647 1.081520 3.853351 2.145472 3.375548 4.171622 3.828197 5.444382 5.391393 6.752720 6.678950 7.817141 7.775198 2.639020 4.480449 4.087062 4.894712 3.950886 4.070994 4.889202 4.789214 0.000000 2.800008 6.488464 5.843565 5.136706 2.637958 4.983749 5.793926 4.800033 4.738789 6.315290 5.197277 5.772006 3.417432 7.817177 2.152808 3.854096 1.081690 3.393203 2.148044 4.314627 5.643994 2.941273 3.258319 3.814428 4.294862 4.733700 4.923259 6.182567 5.029089 6.277540 6.676587 5.266062 8.277679 8.353331 8.138966 4.934669 0.000000 5.622590 7.740874 4.744241 5.752991 2.605564 4.941217 4.700256 4.721128 4.682801 5.256963 5.473183 5.814476 3.423476 6.513420 3.861253 2.162477 3.390871 1.082421 2.139031 4.939469 4.543682 3.587526 3.928028 4.715649 5.240253 5.851684 6.060851 4.637465 6.124404 6.195508 6.894850 5.507511 6.427014 7.083843 7.222527 2.495434 4.278354 0.000000 3.053648 7.177137 4.835361 4.454257 5.220707 2.138982 3.240066 2.148485 3.688011 5.975385 2.846662 5.717802 3.399159 7.130595 3.026980 4.172740 3.547526 4.575009 4.276383 1.079042 3.155062 5.093308 4.199386 6.299265 4.803005 6.717783 6.058463 6.375532 2.573784 3.751435 6.498166 5.943737 7.432884 8.026586 7.037244 4.811822 3.844060 5.437066 0.000000 6.543884 7.790173 5.152143 6.454973 5.925964 3.132213 2.100532 2.154756 5.078718 6.509020 4.469516 7.226337 4.841507 7.295834 5.458756 4.395894 5.660510 4.632287 5.251386 3.137398 1.079157 5.852193 4.865675 7.101786 5.421781 7.491320 6.745744 6.623923 5.196091 4.750065 8.130144 7.606361 6.969276 8.308933 7.451115 4.261160 6.403139 4.716506 4.167175 0.000000 4.807547 4.871021 6.032150 6.335376 2.725437 4.144399 4.337560 2.671428 5.269590 7.024748 5.190551 7.118935 4.086524 8.361141 3.674714 3.829509 2.943888 3.137578 2.587922 3.185233 3.514924 2.167717 1.082928 3.412366 2.140564 3.880343 3.383691 6.892859 5.411732 6.116116 8.146118 6.973008 8.438923 9.156196 8.682557 4.578974 3.221916 3.525437 3.349884 3.904475 0.000000 6.927744 4.888533 8.876495 8.856491 2.552749 8.037867 8.305771 6.956653 8.165727 9.318084 8.686631 9.190382 6.642846 10.785870 5.871675 6.203021 4.486786 4.917503 3.876649 7.224662 7.663221 2.141203 3.396684 1.082890 3.873156 2.158627 3.393750 8.799207 8.793982 9.703490 10.192812 8.546098 10.979075 11.253181 11.368455 7.062341 4.135228 4.919388 7.080728 7.911025 4.298776 0.000000 6.518654 2.873216 8.274236 8.450375 4.583051 5.825049 5.996670 3.826654 7.437938 9.366336 7.022612 9.392534 6.404707 10.656872 5.824086 6.266389 5.055085 5.563434 4.885345 4.597097 4.882953 3.388382 2.147097 3.872792 1.082359 3.402421 2.152259 9.311910 7.064657 7.884631 10.371568 9.284689 10.711577 11.504777 10.875579 6.958318 4.917063 5.802511 4.565683 5.041327 2.457139 4.955494 0.000000 8.233089 2.864941 10.554192 10.501138 4.511348 9.035150 9.293853 7.483970 9.731857 11.218202 9.910359 11.075584 8.299221 12.676935 7.435489 7.967945 6.112031 6.755901 5.702121 7.960699 8.388035 3.393307 3.879883 2.152167 3.399559 1.082349 2.150405 10.829381 9.916363 10.923597 12.076380 10.549831 12.835196 13.264868 13.146671 8.818179 5.586258 6.765773 7.742985 8.535422 4.962615 2.497529 4.293204 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3587828 0.0870853 0.0820288 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 1342 1342 1342 1342 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94805133208 -2045.03331690547 -0.085265573394 -2045.03298776479 0.000329140686 -2045.03392181905 -0.000934054262 -2045.03396995070 -0.000048131649 -2045.03398414073 -0.000014190033 -2045.03398562663 -0.000001485894 -2045.03398573395 -0.000000107326 -2045.03398575817 -0.000000024214 -2045.03398575985 -0.000000001684 -2045.03398576001 -0.000000000156 -2045.03398575995 0.000000000057 -2045.03398575989 0.000000000060 -2045.03398576 13 2.037834703908e+03 -1.042761085900e+04 3.535026304336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3676636294 LenY= 3674719454 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. PT74619.600S Tue Aug 31 11:48:56 2021 GINC-BRAOJOS PAULAPLA 31-Aug-2021 0 Single Point difenoconazole_RS CONF138 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0339858 RMSD=3.019e-09 Dipole=1.5738337,1.179212,-0.3308961 Quadrupole=0.6202008,-2.5459218,1.925721,0.2854156,0.2832023,-2.7282514 PG=C01 [X(C19H17Cl2N3O3)] 0 1.1386089833 1.4159896163 2.437023807 0 -6.6412540444 -1.6457705255 0.4565697898 0 4.0668574731 -0.110748053 -0.7345738702 0 3.8880420363 1.0653691906 1.165987235 0 -2.0220355948 1.4567833557 -1.5408594834 0 1.9728045134 -2.0158823829 0.7270424431 0 2.083631103 -2.7587261286 -0.4056523871 0 -0.0470470871 -2.7942305773 0.3626052464 0 3.199773676 0.1337761804 0.3532824529 0 4.7792262822 1.1119304896 -1.0129190398 0 3.0529447924 -1.1634234792 1.18439692 0 4.5465350828 1.9581161645 0.2654304259 0 1.8360397529 0.6479125192 -0.1366412403 0 6.2292041664 0.7748475715 -1.3057939247 0 0.8503400823 1.1690336435 0.7132456593 0 1.4853238304 0.4454777886 -1.4745544919 0 -0.4295033528 1.4571978357 0.2565833677 0 0.2106625743 0.7242443522 -1.9543959433 0 -0.7478004241 1.2083006475 -1.0754252838 0 0.6915151583 -2.0443714891 1.16006127 0 0.8527386764 -3.2083826829 -0.5761735237 0 -3.0610659648 0.6967277768 -1.027251382 0 -2.8727224981 -0.5710688782 -0.4768640579 0 -4.3375853433 1.244748129 -1.1333001808 0 -3.976555353 -1.2883829719 -0.019984695 0 -5.4385650463 0.5247605422 -0.681715756 0 -5.2488423058 -0.7373073999 -0.1241972561 0 4.3162660251 1.599716551 -1.8783846951 0 2.8483113632 -0.8815625791 2.2155297953 0 3.9934174587 -1.7083928906 1.1291535307 0 5.4731250237 2.283978897 0.7389394018 0 3.91244814 2.8280590256 0.0638172336 0 6.2960746026 0.0788269559 -2.1443659993 0 6.7849012282 1.6810633059 -1.5632501384 0 6.6927982649 0.3118929394 -0.4311615647 0 2.2256997562 0.0090945825 -2.1311363338 0 -1.1854673514 1.8339129181 0.9323473178 0 -0.0593734744 0.5345184826 -2.9852789433 0 0.3586514118 -1.5089782161 2.0357827846 0 0.5942107603 -3.8584640671 -1.3978409641 0 -1.8877852571 -1.014523144 -0.3995322609 0 -4.454913754 2.2293534719 -1.5685445041 0 -3.8377796824 -2.27305505 0.4074059227 0 -6.4347583517 0.941168941 -0.7570980687