Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization difenoconazole_RS CONF152 gas EM64L-G16RevC.01 26-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-2614588/Gau-36202.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614588/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF152 chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF152/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=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,14=-2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF152 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 1.7647 1.7586 1.4105 1.4362 1.4283 1.4295 1.3756 1.3831 1.3607 1.4473 1.3546 1.3257 1.3216 1.3646 1.5433 1.5353 1.5318 1.5147 1.1006 1.09 1.0906 1.0984 1.0944 1.4034 1.4005 1.0929 1.0944 1.0937 1.3922 1.391 1.0835 1.395 1.0829 1.3959 1.0833 1.0812 1.0813 1.3936 1.3971 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 26 106.2863 108.4997 120.0838 121.4897 109.6152 128.4271 102.0357 102.2928 106.2928 108.4144 111.035 107.2327 111.4677 112.1335 101.2362 109.105 109.2199 116.0348 109.8801 110.824 113.1229 108.3684 109.3893 108.2221 107.9646 109.7376 104.1896 109.7047 109.4277 111.1146 113.0977 109.1776 124.3397 118.6287 116.899 110.4615 110.3883 110.1394 108.3947 108.4639 108.9393 121.9904 116.196 121.7984 122.5553 117.6678 119.7626 119.5206 121.0074 119.4678 118.8861 120.6066 120.5017 115.7965 123.8168 120.3036 110.5355 122.5839 126.8806 115.512 121.4474 123.0386 117.4292 121.6793 120.7763 119.7471 119.0813 121.1714 119.5942 119.7836 120.6221 119.3607 120.5634 120.0747 119.461 120.5252 120.0116 119.5291 119.4136 121.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.627 -146.627 89.7665 36.9955 159.8421 -78.8804 11.9116 127.7117 -109.2048 10.8732 -108.1549 132.0886 156.2876 -27.0291 131.0233 -52.851 -173.6282 -0.8538 75.4316 -164.5646 -44.9542 -95.8699 24.1339 143.7443 0.9915 -178.9722 173.1226 -6.8411 0.479 -179.0229 -0.6403 179.3214 0.0863 179.5793 -78.2727 161.6399 42.9214 167.3431 47.2557 -71.4628 44.6716 -75.4158 165.8657 -167.5497 16.7738 -49.2413 135.0822 70.9983 -104.6781 -28.8639 89.1999 -147.6029 -146.796 -28.7322 94.465 86.5234 -155.4129 -32.2157 62.0465 -178.086 -57.7475 175.5435 -64.589 55.7496 -58.25 61.6175 -178.0439 0.5133 -178.0125 176.2581 -2.2677 177.7356 -0.8826 1.7382 -176.8801 -177.3368 1.9108 1.2698 -179.4826 -0.206 -179.3506 178.3842 -0.7603 177.1715 0.3631 -2.0878 -178.8962 -177.4226 -0.8816 1.7228 178.2639 176.1802 -3.6566 0.0177 -179.8192 -176.4993 3.6001 -0.502 179.5974 0.4389 -179.9635 -179.7277 -0.1302 0.5209 179.9856 -179.5794 -0.1146 179.6176 -0.4189 0.018 179.9816 179.8998 -0.0638 0.4322 -179.5314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2731.6918621203 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= 1.43D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.05D-07 NBFU= 709 Berny optimization. local minimum Step number 46 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00160 0.00435 0.00494 0.00893 0.01068 0.01474 0.01553 0.01747 0.02000 0.02101 0.02135 0.02145 0.02157 0.02161 0.02162 0.02165 0.02168 0.02174 0.02176 0.02179 0.02190 0.02248 0.02415 0.02447 0.02799 0.02998 0.03573 0.03884 0.04142 0.04251 0.04723 0.05105 0.05302 0.05571 0.05753 0.05787 0.05790 0.05927 0.06634 0.07771 0.09160 0.09401 0.10299 0.11160 0.12279 0.13186 0.13759 0.14792 0.15131 0.15636 0.15866 0.15957 0.15992 0.15994 0.16000 0.16008 0.16025 0.16057 0.16108 0.16208 0.20531 0.21203 0.21853 0.22674 0.22771 0.22941 0.23291 0.23889 0.24238 0.24589 0.24761 0.25047 0.25230 0.25626 0.26252 0.28655 0.29085 0.29404 0.29796 0.30782 0.32380 0.33054 0.33612 0.33920 0.34032 0.34299 0.34389 0.34482 0.34532 0.34778 0.34833 0.35096 0.35477 0.35535 0.35563 0.35628 0.35684 0.35724 0.35902 0.36248 0.36460 0.37250 0.38271 0.39398 0.39805 0.41694 0.42396 0.42696 0.42949 0.44117 0.45894 0.46046 0.46545 0.46592 0.46879 0.47060 0.48907 0.49290 0.49808 0.50982 0.52652 0.55229 0.57805 0.66828 0.76018 -3.25163676e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33307 3.32803 2.66203 2.71767 2.69194 2.70918 2.60448 2.61869 2.56847 2.74149 2.55662 2.49730 2.49536 2.57881 2.92518 2.90390 2.90050 2.85998 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06277 2.06626 2.06441 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85166 1.89375 2.06682 2.12205 1.90936 2.23395 1.79019 1.79135 1.84620 1.90084 1.94078 1.87145 1.96854 1.93219 1.77523 1.90940 1.89957 2.02174 1.91825 1.93101 1.97260 1.88872 1.91070 1.88322 1.89048 1.91773 1.82348 1.89737 1.91158 1.94808 1.96834 1.91194 2.16483 2.06238 2.04569 1.92896 1.92301 1.92423 1.89092 1.89592 1.90008 2.13046 2.02661 2.12374 2.13221 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0.00021 0.00027 0.00026 0.00024 -0.00005 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 -0.00005 -0.00006 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.33307 3.32803 2.66203 2.71765 2.69192 2.70918 2.60448 2.61869 2.56847 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90053 2.85999 2.07507 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06277 2.06626 2.06441 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85167 1.89374 2.06682 2.12205 1.90937 2.23395 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77526 1.90941 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82350 1.89735 1.91160 1.94808 1.96833 1.91193 2.16483 2.06238 2.04568 1.92895 1.92301 1.92423 1.89092 1.89592 1.90008 2.13046 2.02661 2.12374 2.13222 2.05825 2.09192 2.08213 2.11135 2.08892 2.07683 2.11294 2.09262 2.05728 2.12054 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09141 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61531 -2.62185 1.52752 0.62866 2.77571 -1.39571 0.33205 2.35867 -1.79300 0.05859 -2.02333 2.17135 -2.13131 1.02732 0.45832 -2.73173 -2.97052 -0.01548 1.32208 -2.87659 -0.78675 -1.59565 0.48887 2.57870 0.01478 -3.12078 2.95451 -0.18105 0.01176 -3.12388 -0.00701 3.12825 -0.00331 3.13222 -1.47735 2.71815 0.64292 2.81571 0.72803 -1.34720 0.66165 -1.42603 2.78193 -2.93386 0.36593 -0.86319 2.43660 1.23376 -1.74963 -0.41312 1.63420 -2.48779 -2.48152 -0.43420 1.72700 1.59753 -2.63833 -0.47714 1.08826 -3.10566 -1.00802 3.08116 -1.11276 0.98488 -1.00434 1.08493 -3.10062 0.08588 -2.97871 3.07066 0.00607 2.98760 -0.11091 -0.00666 -3.10518 -3.05471 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08469 -0.01414 3.12397 -0.03451 0.02457 -3.13391 -3.12523 0.03387 -0.02589 3.13321 3.09993 -0.04515 0.00890 -3.13617 -3.09809 0.04203 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13489 0.00570 0.00190 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000831 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.248823e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0916 1.0934 1.0924 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0926 108.5038 118.4199 121.5844 109.3985 127.996 102.5705 102.6365 105.7797 108.9102 111.1984 107.2265 112.7889 110.7063 101.7132 109.4006 108.8373 115.837 109.9078 110.6387 113.0218 108.2159 109.4749 107.9003 108.3168 109.8777 104.4778 108.7115 109.5253 111.6167 112.7774 109.546 124.0356 118.1658 117.2093 110.5212 110.1806 110.2501 108.3417 108.6281 108.8665 122.0662 116.1162 121.6812 122.1668 117.9292 119.8582 119.2972 120.9716 119.6861 118.9938 121.0629 119.898 117.8729 121.4981 120.6217 110.4088 122.777 126.8132 114.9778 121.7425 123.2788 122.9523 116.2447 120.7441 119.3309 121.554 119.1148 119.8287 119.157 121.0142 119.7857 119.7847 120.4279 119.3945 120.465 120.1399 119.6134 119.4726 120.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2493 -150.2173 87.5241 36.0252 159.0423 -79.9613 19.0104 135.1279 -102.7453 3.3749 -115.9108 124.4264 -122.1172 58.8592 26.2619 -156.5146 -170.1965 -0.8872 75.747 -164.8192 -45.0802 -91.4244 28.0094 147.7484 0.8477 -178.808 169.2799 -10.3758 0.6734 -178.9849 -0.4023 179.2361 -0.1891 179.4633 -84.6445 155.74 36.8384 161.3282 41.7127 -77.1888 37.9109 -81.7045 159.3939 -168.0983 20.9655 -49.4575 139.6063 70.6892 -100.247 -23.6843 93.6193 -142.5527 -142.1939 -24.8903 98.9377 91.5163 -151.18 -27.352 62.3552 -177.9384 -57.7526 176.5389 -63.7546 56.4312 -57.5415 62.165 -177.6492 4.9199 -170.668 175.9358 0.3479 171.1772 -6.3546 -0.3818 -177.9136 -175.0215 2.5289 0.8149 178.3653 -0.7453 -178.2954 176.7402 -0.8099 178.9902 -1.9773 1.4078 -179.5597 -179.0624 1.9406 -1.4832 179.5198 177.6124 -2.5872 0.5101 -179.6895 -177.5073 2.4085 -0.2182 179.6976 -0.3825 -179.9076 179.8122 0.2872 -0.1998 -179.9236 179.886 0.1622 179.9091 -0.0329 -0.569 179.489 -179.6158 0.3263 0.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526617736 0.000000 10.659164 0.000000 4.590955 10.297023 0.000000 3.034729 11.139115 2.271599 0.000000 5.022046 5.908832 6.355145 6.435684 0.000000 4.133641 10.878788 3.062368 3.688003 6.083969 0.000000 5.380910 10.753971 3.157295 4.502133 6.567827 1.360749 0.000000 5.276796 10.306175 4.893652 5.678404 5.738806 2.199454 2.275535 0.000000 3.212609 10.365429 1.410531 1.428331 5.725410 2.496158 3.189496 4.408579 0.000000 5.008727 10.338879 1.436225 2.337377 6.764549 4.437827 4.589028 6.261854 2.277846 0.000000 3.469559 11.347935 2.397245 2.393346 6.431007 1.447282 2.450237 3.604093 1.543329 3.565124 0.000000 4.341112 11.297690 2.294904 1.429459 7.186892 4.686722 5.199750 6.706831 2.319304 1.531818 3.453471 0.000000 2.776344 9.036150 2.429277 2.449979 4.191910 2.887677 3.603445 4.136231 1.535303 3.086776 2.554310 3.335473 0.000000 6.490275 11.010927 2.404413 3.662906 8.033109 5.389221 5.229626 7.184701 3.596888 1.514724 4.615182 2.584120 4.501594 0.000000 1.764731 9.067266 3.752744 3.036330 3.630292 3.593893 4.573916 4.506812 2.599559 4.254059 3.281299 4.137363 1.403434 5.739391 0.000000 4.045197 7.896347 2.739286 3.611099 3.687686 3.386272 3.631207 4.127263 2.525683 3.377269 3.495339 4.143808 1.400516 4.560342 2.389469 0.000000 2.687300 8.034319 4.860307 4.373554 2.347013 4.553663 5.402782 4.892303 3.876062 5.303985 4.538281 5.350543 2.442726 6.750811 1.392191 2.771842 0.000000 4.547072 6.672822 4.122170 4.800769 2.445035 4.386521 4.617410 4.534102 3.830056 4.628208 4.696997 5.362188 2.448053 5.774346 2.785342 1.391005 2.420678 0.000000 3.999076 6.756923 5.002863 5.099395 1.375606 4.886827 5.418935 4.904520 4.352508 5.452868 5.120511 5.864497 2.819273 6.760224 2.407921 2.399878 1.394993 1.395907 0.000000 4.077590 10.601136 4.210767 4.569760 5.558292 1.354587 2.219033 1.321625 3.439655 5.526415 2.523185 5.725216 3.293361 6.595301 3.556840 3.705316 4.203695 4.327059 4.549980 0.000000 5.885430 10.399732 4.299718 5.566974 6.331316 2.088399 1.325691 1.364643 4.207728 5.706828 3.480214 6.364208 4.218522 6.392168 4.974339 4.023496 5.517969 4.661416 5.378112 2.092110 0.000000 6.275928 4.528079 6.976383 7.336592 1.383079 7.013844 7.289462 6.588433 6.583019 7.275219 7.409499 7.895769 5.082250 8.394071 4.772324 4.272825 3.594850 2.898792 2.390103 6.579078 7.011368 0.000000 7.363879 4.026037 8.017879 8.530993 2.372934 7.739111 7.901414 6.935030 7.660542 8.440993 8.333944 9.136692 6.179204 9.499550 5.889010 5.289580 4.689017 3.903844 3.499800 7.154480 7.406671 1.393603 0.000000 6.693221 4.025442 6.943232 7.343750 2.427843 7.566840 7.784318 7.454060 6.722193 6.979621 7.780383 7.665067 5.305158 7.989271 5.160079 4.431595 4.150888 3.199500 2.999452 7.357068 7.690965 1.397118 2.426233 0.000000 8.640702 2.730332 8.920936 9.593157 3.653737 8.877113 8.905561 8.064491 8.720193 9.246921 9.477409 10.060665 7.278273 10.175287 7.111041 6.257953 5.954244 4.894218 4.703231 8.370374 8.404958 2.411260 1.394240 2.800291 0.000000 8.073791 2.729790 7.960685 8.548469 3.688153 8.720599 8.793992 8.508963 7.901663 7.927097 8.987911 8.738966 6.546215 8.772852 6.515983 5.543994 5.537577 4.346010 4.339746 8.538550 8.649154 2.411353 2.798196 1.392993 2.429137 0.000000 8.940063 1.758640 8.883258 9.588918 4.150435 9.308283 9.302121 8.773398 8.814669 9.005296 9.759041 9.871011 7.424186 9.833012 7.366763 6.354133 6.295445 5.063548 5.027708 8.983041 8.966525 2.769443 2.407274 2.408507 1.394465 1.395715 0.000000 4.992899 9.366695 2.077233 2.812418 6.051446 4.871209 5.037919 6.457736 2.680417 1.100635 4.153137 2.168986 2.914931 2.165902 3.992837 2.944745 4.821875 3.995556 4.816608 5.784307 5.995767 6.444664 7.651402 6.021546 8.390497 6.928246 8.059089 0.000000 2.812042 11.794336 3.304679 2.517828 6.521022 2.068093 3.314886 3.935401 2.149901 4.272854 1.090012 3.812678 2.901295 5.432287 3.157976 4.074264 4.428869 5.130533 5.270166 2.669005 4.142195 7.635943 8.576161 8.084066 9.799945 9.366784 10.142788 4.800077 0.000000 4.375398 12.167880 2.498154 2.709342 7.458531 2.081349 2.658241 4.244843 2.146975 3.595131 1.090588 3.453800 3.464493 4.346129 4.304339 4.297883 5.591621 5.585925 6.129827 3.312720 3.862722 8.378731 9.302778 8.675946 10.399384 9.835513 10.629239 4.412351 1.783374 0.000000 5.040403 12.331089 2.804725 2.075734 8.225031 5.044133 5.495313 7.180531 2.975410 2.182936 3.734239 1.098411 4.237969 2.678953 5.049229 5.066573 6.328955 6.348177 6.884885 6.190188 6.749640 8.955078 10.172199 8.744425 11.101572 9.802871 10.922847 3.057492 4.076575 3.416280 0.000000 4.491467 11.223571 3.227150 2.069218 7.249099 5.594684 6.175801 7.531083 3.133920 2.204405 4.368888 1.094370 3.806049 3.158289 4.371186 4.593484 5.455402 5.645665 6.007279 6.519877 7.279987 7.917264 9.228866 7.557357 10.113639 8.609253 9.825731 2.403285 4.580943 4.478313 1.787150 0.000000 7.040107 10.472218 2.681297 4.414624 7.944105 5.507598 5.106254 7.067196 4.030737 2.155480 5.002790 3.514704 4.732966 1.092857 6.058850 4.471140 6.937885 5.591439 6.733067 6.669864 6.156231 8.163508 9.174268 7.740477 9.750771 8.405890 9.387700 2.496646 5.932619 4.786207 3.717625 4.089631 0.000000 7.017647 11.254600 3.357903 4.190449 8.547154 6.390763 6.302720 8.203425 4.396354 2.155757 5.522134 2.886430 5.206639 1.094448 6.335456 5.283529 7.298285 6.401473 7.321368 7.567724 7.455173 8.843658 10.006470 8.289901 10.616598 9.008045 10.149733 2.517748 6.244110 5.270996 2.932578 3.107526 1.773985 0.000000 6.759941 11.977799 2.642885 3.808664 8.766558 5.318667 5.125750 7.227805 3.791989 2.152044 4.488636 2.816046 4.966770 1.093679 6.201067 5.181768 7.331552 6.485017 7.448519 6.616617 6.373737 9.220320 10.295833 8.917336 11.030425 9.747210 10.767488 3.071500 5.302944 3.971209 2.499826 3.566462 1.774133 1.780715 0.000000 4.903304 8.122608 2.312768 3.849397 4.581097 3.435038 3.298256 4.268879 2.667653 3.017661 3.598542 4.113324 2.131782 3.920608 3.365989 1.083451 3.854872 2.145931 3.384238 4.013430 3.810644 4.962637 5.880338 4.995651 6.702904 5.932976 6.713566 2.695352 4.405485 4.178354 4.924105 4.691184 3.640213 4.726056 4.532075 0.000000 2.806942 8.334536 5.843568 5.076757 2.543895 5.340813 6.292201 5.543710 4.756827 6.239235 5.299044 6.115223 3.425210 7.715359 2.159667 3.854670 1.082904 3.397229 2.145918 4.832158 6.334765 3.866220 4.869596 4.519129 6.168868 5.895292 6.589288 5.761845 5.001162 6.363169 7.070065 6.120178 7.961046 8.213912 8.279022 4.937609 0.000000 5.629469 5.848408 4.720540 5.712056 2.719567 5.072688 5.047941 4.961919 4.679949 5.190631 5.525919 6.125585 3.425359 6.142585 3.868368 2.154689 3.404310 1.083253 2.158005 5.009205 4.952152 2.656863 3.448437 2.858097 4.224097 3.748933 4.336506 4.498632 6.063290 6.340197 7.091253 6.413881 5.776071 6.752057 6.903038 2.480411 4.293132 0.000000 3.429196 10.795888 4.748882 4.602990 5.377793 2.140371 3.246125 2.151900 3.708868 5.937772 2.847659 5.905088 3.413046 7.146769 3.245670 4.067038 3.830472 4.551962 4.446155 1.081155 3.153405 6.546967 7.157107 7.391333 8.455859 8.650535 9.114535 6.142005 2.571704 3.744752 6.407280 6.587397 7.336252 8.049388 7.198346 4.603169 4.253095 5.357494 0.000000 6.925093 10.391665 4.977603 6.488214 6.863757 3.130709 2.102931 2.154154 5.102503 6.344307 4.469839 7.161052 5.088492 6.853766 5.907646 4.666844 6.343016 5.184519 6.017005 3.134927 1.081280 7.379206 7.628177 8.047172 8.502841 8.872829 9.074963 6.603196 5.193754 4.736845 7.524333 8.087743 6.463647 7.922376 6.835018 4.295872 7.178491 5.262988 4.167678 0.000000 7.334716 4.894428 8.276302 8.743111 2.573933 7.583290 7.782401 6.529700 7.814692 8.851464 8.299356 9.487086 6.346355 9.960764 5.963722 5.557254 4.752239 4.226005 3.704487 6.831971 7.147650 2.141647 1.084269 3.399926 2.164369 3.882228 3.399701 8.155401 8.475759 9.293525 10.490723 9.655005 9.658250 10.549898 10.679610 6.189761 4.836317 3.890777 6.779659 7.364074 0.000000 6.107092 4.887264 6.343460 6.580928 2.673353 7.281324 7.581825 7.482278 6.113894 6.218799 7.300583 6.817592 4.761273 7.259053 4.632764 4.031350 3.779020 3.016575 2.838410 7.213391 7.669773 2.152431 3.404342 1.084395 3.884599 2.157595 3.397355 5.220688 7.585680 8.164179 7.906766 6.617900 7.110731 7.479863 8.211298 4.628161 4.204402 2.936487 7.221524 8.122792 4.285977 0.000000 9.516037 2.866267 9.798719 10.539546 4.527821 9.564952 9.533457 8.547397 9.606836 10.198539 10.271200 11.042469 8.177958 11.097574 8.008719 7.140935 6.841199 5.790162 5.610175 8.977145 8.912505 3.398055 2.157708 3.884169 1.083921 3.408187 2.152747 9.373484 10.595886 11.190035 12.068338 11.137303 10.626696 11.574615 11.927007 7.544955 7.013099 5.082794 9.077356 8.919249 2.506630 4.968498 0.000000 8.592080 2.863742 8.211069 8.810110 4.577775 9.311441 9.353877 9.282981 8.263972 7.999287 9.465217 8.834543 7.002063 8.731557 7.059056 6.011824 6.192893 4.960370 5.067768 9.257243 9.321975 3.398865 3.882162 2.156265 3.407639 1.084021 2.153286 6.949809 9.882283 10.253248 9.884283 8.617894 8.356309 8.844006 9.756711 6.307525 6.584218 4.378975 9.399684 9.541205 4.966236 2.495949 4.297368 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2645449 0.0788305 0.0758388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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9.957624 2.407051 2.394037 6.296253 1.450734 2.453051 3.597780 1.547940 3.591317 0.000000 4.256229 12.073467 2.306581 1.433638 7.207594 4.746132 5.314615 6.677912 2.319663 1.534880 3.514136 0.000000 2.772903 8.863093 2.431313 2.467063 4.184872 2.808703 3.480242 3.945795 1.536679 3.061791 2.537638 3.290817 0.000000 6.438500 12.263192 2.409284 3.645173 8.085394 5.500084 5.420826 7.283724 3.593511 1.513436 4.648207 2.582844 4.487546 0.000000 1.763783 8.709936 3.748846 3.055410 3.645020 3.445849 4.382930 4.181796 2.593441 4.229402 3.248233 4.082566 1.399181 5.720018 0.000000 4.044189 7.998673 2.747616 3.644006 3.667976 3.256869 3.411756 3.874509 2.520794 3.382695 3.433989 4.131459 1.400479 4.582103 2.389770 0.000000 2.685832 7.719700 4.864364 4.421234 2.369830 4.299573 5.075922 4.357136 3.866523 5.317965 4.450317 5.335626 2.438171 6.772161 1.392827 2.771704 0.000000 4.539017 6.904515 4.131036 4.848538 2.417083 4.146536 4.254573 4.061043 3.815493 4.662865 4.586583 5.370706 2.439577 5.829003 2.779340 1.386564 2.415419 0.000000 3.988612 6.734909 5.006987 5.154283 1.378234 4.578075 5.000228 4.275426 4.332519 5.492174 4.988799 5.875535 2.807153 6.814582 2.399978 2.394094 1.388328 1.392089 0.000000 3.889231 7.773711 4.258117 4.490024 5.095443 1.352906 2.213414 1.320488 3.404109 5.525294 2.520217 5.694286 3.162632 6.663790 3.306610 3.548120 3.806211 4.020136 4.112674 0.000000 5.708005 7.168772 4.383956 5.539721 5.659262 2.091792 1.321515 1.364647 4.184304 5.760396 3.481992 6.414621 4.040831 6.558216 4.695129 3.742536 5.050162 4.169066 4.790868 2.096278 0.000000 6.020151 4.528505 7.004363 7.425119 1.385749 5.999844 6.140600 4.797778 6.448026 7.637645 6.816859 8.177516 5.001494 8.833810 4.616074 4.303175 3.435241 3.007272 2.374399 5.206544 5.430981 0.000000 6.021878 4.028528 6.768276 7.331935 2.443186 5.244953 5.285027 3.687749 6.212008 7.635869 6.284896 8.203720 4.932276 8.791108 4.681603 4.269769 3.743895 3.216411 2.852587 4.340019 4.379962 1.394960 0.000000 7.292870 4.023571 8.239485 8.716499 2.359760 7.360995 7.414282 6.061761 7.761947 8.787746 8.191001 9.386757 6.296003 9.925147 5.909786 5.504829 4.664213 4.142893 3.587805 6.567025 6.641039 1.393124 2.423553 0.000000 7.308566 2.730497 7.841030 8.567584 3.696712 6.107490 5.955572 4.236113 7.375470 8.790886 7.300106 9.441380 6.193459 9.853937 6.021769 5.456033 5.125670 4.446602 4.230970 5.164137 4.847308 2.406487 1.393259 2.789697 0.000000 8.384674 2.730142 9.142117 9.778149 3.643593 7.998261 7.907073 6.410135 8.721014 9.809090 8.992999 10.485734 7.326239 10.879312 7.018392 6.469988 5.831075 5.158870 4.758644 7.137709 6.959175 2.409020 2.798133 1.390979 2.421240 0.000000 8.381422 1.761117 8.954298 9.701309 4.150809 7.442093 7.254766 5.620385 8.540786 9.799416 8.590635 10.499226 7.271146 10.836056 7.054888 6.437685 6.010700 5.271758 5.004125 6.526486 6.165624 2.767398 2.408281 2.403164 1.390594 1.392486 0.000000 4.956790 10.832222 2.072143 2.865117 6.117911 4.873146 5.046025 6.364040 2.681002 1.098083 4.161238 2.170125 2.885210 2.160512 3.975417 2.945763 4.856131 4.045708 4.884383 5.722338 5.943175 7.014733 7.182718 8.077442 8.372623 9.153176 9.273620 0.000000 2.873703 10.302285 3.292027 2.475948 6.472234 2.068091 3.314401 3.938209 2.148721 4.263885 1.088590 3.813857 2.931624 5.413521 3.185637 4.070644 4.409800 5.090536 5.212564 2.672836 4.148587 7.062532 6.560797 8.451985 7.611828 9.290147 8.909707 4.801640 0.000000 4.432394 10.728173 2.479121 2.764195 7.301868 2.083942 2.663486 4.256944 2.154162 3.644578 1.088632 3.602606 3.440445 4.391018 4.285755 4.201445 5.511654 5.442341 5.984725 3.323415 3.876238 7.779127 7.192902 9.139224 8.131284 9.894346 9.434352 4.434660 1.782142 0.000000 4.978025 12.976304 2.858834 2.064098 8.255831 5.216578 5.751598 7.290484 3.021187 2.189080 3.878522 1.094660 4.232720 2.669146 5.022150 5.086367 6.329484 6.377626 6.908867 6.274292 6.951158 9.189254 9.135445 10.422573 10.337035 11.490235 11.440695 3.047681 4.131298 3.678414 0.000000 4.316366 12.418142 3.211220 2.072694 7.208110 5.572484 6.206809 7.373591 3.086196 2.201831 4.383589 1.092574 3.677224 3.185536 4.223381 4.507862 5.359569 5.586641 5.951752 6.376983 7.220055 8.304980 8.504226 9.445894 9.803310 10.630448 10.779981 2.381255 4.546236 4.608177 1.786693 0.000000 7.011774 11.812142 2.689454 4.406948 8.007885 5.623735 5.292594 7.197732 4.034749 2.154126 5.026975 3.514562 4.737500 1.091570 6.060452 4.510187 6.977561 5.665003 6.804899 6.767324 6.337182 8.632722 8.562598 9.655457 9.532545 10.527439 10.460621 2.487203 5.921028 4.785543 3.716584 4.103437 0.000000 6.942228 13.044698 3.359292 4.176769 8.614874 6.484491 6.476806 8.263443 4.387400 2.151236 5.554873 2.873870 5.176469 1.093420 6.299615 5.297388 7.316356 6.460924 7.385485 7.603151 7.592343 9.458736 9.545006 10.492803 10.652991 11.511509 11.573940 2.512422 6.221817 5.337554 2.883063 3.140914 1.771516 0.000000 6.706644 12.793432 2.649566 3.762007 8.799212 5.474216 5.394263 7.404780 3.787560 2.151375 4.535286 2.819413 4.957557 1.092440 6.180654 5.203214 7.341259 6.526792 7.483451 6.736912 6.630189 9.499300 9.328071 10.653710 10.352440 11.562468 11.414172 3.066446 5.276927 4.037035 2.511571 3.607914 1.773911 1.778062 0.000000 4.901885 8.345273 2.322905 3.870356 4.551812 3.386130 3.170348 4.163900 2.665532 3.017882 3.556771 4.104656 2.133201 3.943149 3.365324 1.081711 3.852914 2.141514 3.376810 3.969192 3.661710 5.028186 4.890615 6.150326 5.925941 7.004047 6.895336 2.674849 4.406118 4.079772 4.953590 4.619631 3.679251 4.738856 4.561147 0.000000 2.804196 7.855759 5.845046 5.124578 2.583471 5.063681 5.943589 4.952276 4.744505 6.256014 5.203806 6.102299 3.418995 7.737703 2.158638 3.852914 1.081428 3.391351 2.141039 4.389972 5.829800 3.637189 4.046011 4.738440 5.370199 5.907706 6.161961 5.804525 4.972308 6.284476 7.066600 6.030662 8.001516 8.235762 8.285911 4.933902 0.000000 5.620223 6.372466 4.740528 5.768446 2.662463 4.831796 4.662972 4.484225 4.670387 5.248774 5.408817 6.156200 3.420980 6.229670 3.861681 2.154874 3.393242 1.082553 2.147602 4.715546 4.426286 2.891077 3.142664 3.786354 4.163434 4.672412 4.818149 4.572795 6.014649 6.175773 7.142320 6.385151 5.883735 6.851360 6.973861 2.483732 4.279578 0.000000 3.222997 8.061721 4.775056 4.492312 5.020839 2.139050 3.240007 2.148445 3.668362 5.904999 2.845967 5.823157 3.319973 7.167176 3.024651 3.977169 3.481068 4.343106 4.099200 1.079101 3.154863 5.262330 4.519078 6.625851 5.429547 7.275650 6.752803 6.069270 2.579884 3.757343 6.419524 6.389149 7.395884 8.032017 7.254985 4.601210 3.838362 5.165468 0.000000 6.733338 6.778169 5.065563 6.466891 6.086476 3.132325 2.100407 2.154798 5.076464 6.407061 4.469799 7.224750 4.894591 7.050902 5.608125 4.352020 5.834716 4.626338 5.364828 3.137249 1.079202 5.659080 4.542434 6.730277 4.742265 6.868650 5.972885 6.542818 5.198261 4.749575 7.751935 8.038192 6.675670 8.091468 7.139325 4.112957 6.625504 4.636646 4.167087 0.000000 5.236080 4.871147 5.959295 6.473997 2.726441 4.197623 4.329756 2.669981 5.329462 6.928751 5.268069 7.428792 4.157461 8.109902 3.956560 3.659214 3.254752 2.888924 2.611953 3.257290 3.469241 2.167935 1.082997 3.412448 2.140653 3.881015 3.384204 6.597094 5.528894 6.175218 8.309912 7.810485 7.947896 8.916600 8.562479 4.299892 3.675780 3.088223 3.471491 3.808910 0.000000 7.547129 4.888585 8.616286 8.987795 2.551280 8.041235 8.154620 6.932610 8.147461 9.001977 8.735647 9.565184 6.637386 10.142301 6.191124 5.872098 4.896875 4.491882 3.866518 7.312753 7.490955 2.140895 3.396502 1.082888 3.872404 2.158631 3.393326 8.199080 8.973055 9.701364 10.632819 9.503985 9.899200 10.609875 10.942516 6.545715 4.894449 4.152053 7.310770 7.628842 4.298716 0.000000 7.596562 2.871935 7.952970 8.754633 4.583264 5.914074 5.668956 3.854883 7.507716 9.031223 7.222756 9.684652 6.487678 10.041575 6.402554 5.813278 5.677001 5.000856 4.905205 4.949058 4.441439 3.388275 2.147283 3.872035 1.082350 3.401844 2.151691 8.731779 7.544874 7.975242 10.508367 10.150179 9.707656 10.912665 10.440300 6.189550 5.958851 4.767151 5.299504 4.227220 2.457868 4.954735 0.000000 9.366554 2.865350 10.121125 10.773656 4.510618 9.070944 8.949598 7.476932 9.736440 10.731140 10.055069 11.433882 8.323238 11.769638 8.005562 7.432704 6.781232 6.094959 5.701086 8.219848 7.995114 3.393656 3.880440 2.152414 3.399596 1.082334 2.150341 10.025642 10.357188 10.953350 12.453879 11.534615 11.384320 12.362324 12.490577 7.938537 6.806281 5.540005 8.349662 7.849369 4.963276 2.497700 4.292617 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271721 0.0864859 0.0820139 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= 729 729 729 729 729 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 2734.6797016058 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 -0.0528215802 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.2671755096 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 -0.0524817909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.5760975673 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 -0.0526670408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.1045908428 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 -0.0526869840 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2733.9847904834 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 -0.0526901998 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.1608939467 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 -0.0526885187 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.4433228955 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 -0.0526860841 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.5881378437 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 -0.0526876080 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2734.9706164475 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 -0.0526933475 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2737.9815103942 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 -0.0527695588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2740.1701143208 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 -0.0528231815 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2778.1642818567 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 -0.0549967100 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2732.1170965725 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 -0.0525375106 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2739.9190214863 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 -0.0528142071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2776.4035165755 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 -0.0549751212 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2746.8147932877 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 -0.0530818777 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2749.5918083898 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 -0.0528683670 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2754.1615806089 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 -0.0533818688 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.9978542111 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 -0.0566418781 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2775.6592161669 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 -0.0547508402 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2790.4969320236 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 -0.0559309890 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.2002599169 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 -0.0567535679 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2778.5875608253 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 -0.0547673508 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2794.5822100218 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 -0.0560183323 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2798.1383631773 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 -0.0562323967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2808.5093856544 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 -0.0569857939 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.1530285261 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 -0.0563116041 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3476206803 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 -0.0564451479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.3480646009 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 -0.0563708972 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.1263246846 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 -0.0564306479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.1476296963 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 -0.0564299486 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6050372686 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 -0.0564603031 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3708358890 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 -0.0564393263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.7916243315 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 -0.0563871253 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5789716038 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 -0.0563697092 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7537617308 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 -0.0563137919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.3892703334 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 -0.0563645156 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2862.7942711301 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 -0.0614544845 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7437085385 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 -0.0563147516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7322957747 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 -0.0563116393 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.1842656589 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 -0.0562847543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5534219941 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 -0.0563071750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4408474191 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 -0.0563006818 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4567901977 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 -0.0563026579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4874457513 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 -0.0563041527 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 721 721 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.79507536906 -2044.93923295879 -0.144157589727 -2044.93816447039 0.001068488399 -2044.94066202781 -0.002497557420 -2044.94068208864 -0.000020060835 -2044.94075068151 -0.000068592869 -2044.94075423126 -0.000003549750 -2044.94075445694 -0.000000225678 -2044.94075451223 -0.000000055292 -2044.94075451758 -0.000000005351 -2044.94075451836 -0.000000000779 -2044.94075451796 0.000000000406 -2044.94075451801 -0.000000000055 -2044.94075451824 -0.000000000231 -2044.94075452 14 2.038110708244e+03 -1.027109303937e+04 3.456402376266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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. 2.48630874e-01 1.48054345e+00 4.18706206e-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 -0.000288234 -0.000391792 -0.000516259 0.000151517 -0.000017351 0.000113276 -0.000401992 0.001047639 0.001371144 0.000392590 0.000163055 0.000037747 0.000658537 0.000155676 -0.000623089 -0.001047302 -0.000655094 -0.000304898 -0.003799963 -0.002485531 0.004478130 0.003233910 0.002868814 -0.001728823 -0.000591622 -0.001827482 0.000587795 0.000514473 0.001090858 -0.000929151 0.000936423 0.000755474 0.000730853 0.001404631 0.002474834 -0.002543740 -0.002275766 -0.000028949 0.000199891 0.000141330 0.000048464 -0.000156400 -0.000939550 -0.000362462 -0.001314603 0.000207978 0.000276407 0.001142591 0.000343393 -0.000554749 -0.001469484 -0.000049210 0.000325597 0.001363504 0.002335566 0.000221174 0.000206737 0.000220918 0.000243641 0.000149782 0.000423630 -0.001305923 -0.002435507 -0.002049158 0.000006467 -0.001828140 0.000856093 0.001285823 -0.000390182 -0.000664874 -0.001323417 0.001011854 0.000480607 0.001049523 -0.000905822 -0.000639984 -0.000984675 0.000394133 0.001631970 -0.000322112 0.001736641 0.001070041 -0.000765531 0.000176398 -0.000059871 -0.000239538 -0.001007648 -0.000833957 0.000068834 0.000534275 -0.001444965 -0.000381245 0.000543532 -0.000158940 -0.001446414 0.000360865 0.000322286 0.000549634 0.000576108 -0.000135157 -0.000611125 0.000346885 -0.000710623 0.000411367 -0.000174484 -0.000832196 0.000254088 0.000744650 0.000511152 -0.000343197 -0.000835909 0.000812319 0.000237329 0.000682288 0.000108903 -0.000535255 -0.001096871 0.000340529 0.000912813 0.000796427 -0.000111180 0.000752485 -0.000760265 -0.000918660 -0.000543964 -0.000135894 0.000895556 0.000751290 0.000043538 -0.000041148 -0.000825482 0.000828126 0.004478130 0.001114942 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94349596513 -2044.94349912320 -0.000003158064 -2044.94349913783 -0.000000014627 -2044.94349915101 -0.000000013188 -2044.94349915407 -0.000000003052 -2044.94349915434 -0.000000000276 -2044.94349915436 -0.000000000023 -2044.94349915432 0.000000000042 -2044.94349915445 -0.000000000126 -2044.94349915 9 2.038244198626e+03 -1.040691281005e+04 3.524293970672e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT833141.900S Fri Aug 27 01:36:38 2021 1.67835180e+00 7.19480337e-01 -7.98690107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9434992 5.014E-9 1.174E-6 1.7732332,-2.4333072,0.660074,-1.2070404,-2.9838532,-5.4727876 C01 [X(C19H17Cl2N3O3)] 1.5907937 1.13979 -0.3777256 -0.000000177 0.000000235 0.000000395 -0.000000339 0.000000168 0.000000012 0.000002429 0.000004105 0.000001291 0.000001123 -0.000001283 -0.000001653 0.000002819 0.000000293 -0.000000867 -0.000002606 0.000000465 -0.000001514 0.000000274 -0.000000215 0.000001335 -0.000000269 0.000001113 -0.000000185 0.000001421 -0.000000434 0.000000290 -0.000003965 -0.000006406 0.000001492 0.000001110 0.000001903 0.000000323 -0.000002013 0.000001633 0.000000994 -0.000001704 0.000000070 -0.000000695 0.000002443 0.000000331 -0.000001024 -0.000000928 0.000000308 0.000000271 0.000000106 0.000000271 0.000000514 0.000001677 -0.000000840 0.000000170 -0.000000735 0.000000229 0.000000332 -0.000002216 0.000001046 0.000001019 0.000001370 -0.000002426 0.000000203 -0.000000018 -0.000000792 0.000000080 -0.000001335 -0.000001829 -0.000000214 0.000001643 0.000001849 0.000000509 -0.000000106 0.000000486 -0.000000126 -0.000001196 0.000000572 -0.000000219 -0.000000237 0.000000216 0.000000076 0.000001167 -0.000000886 0.000000427 0.000001236 0.000000732 -0.000000632 -0.000000288 -0.000000158 -0.000000568 -0.000000067 -0.000000376 -0.000000430 0.000000757 -0.000000404 -0.000001368 0.000000555 -0.000000369 0.000000312 -0.000000448 -0.000000355 0.000000034 -0.000000469 0.000000137 -0.000000105 0.000000102 0.000000079 -0.000000279 -0.000000399 0.000000031 -0.000000202 -0.000000030 0.000000194 0.000000041 0.000000190 -0.000000107 -0.000000199 -0.000000106 0.000000556 -0.000000196 -0.000000099 0.000000113 0.000000104 -0.000000726 -0.000000367 -0.000000238 0.000000012 -0.000000052 0.000000229 0.000000023 -0.000000035 0.000000076 0.000000019 0.000000199 0.000000188 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-COPERNICIO PAULAPLA Optimization difenoconazole_RS CONF152 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 CONF152 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/CONF152/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0916 1.0934 1.0924 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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 26 106.0926 108.5038 118.4199 121.5844 109.3985 127.996 102.5705 102.6365 105.7797 108.9102 111.1984 107.2265 112.7889 110.7063 101.7132 109.4006 108.8373 115.837 109.9078 110.6387 113.0218 108.2159 109.4749 107.9003 108.3168 109.8777 104.4778 108.7115 109.5253 111.6167 112.7774 109.546 124.0356 118.1658 117.2093 110.5212 110.1806 110.2501 108.3417 108.6281 108.8665 122.0662 116.1162 121.6812 122.1668 117.9292 119.8582 119.2972 120.9716 119.6861 118.9938 121.0629 119.898 117.8729 121.4981 120.6217 110.4088 122.777 126.8132 114.9778 121.7425 123.2788 122.9523 116.2447 120.7441 119.3309 121.554 119.1148 119.8287 119.157 121.0142 119.7857 119.7847 120.4279 119.3945 120.465 120.1399 119.6134 119.4726 120.914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -35.2493 -150.2173 87.5241 36.0252 159.0423 -79.9613 19.0104 135.1279 -102.7453 3.3749 -115.9108 124.4264 -122.1172 58.8592 26.2619 -156.5146 -170.1965 -0.8872 75.747 -164.8192 -45.0802 -91.4244 28.0094 147.7484 0.8477 -178.808 169.2799 -10.3758 0.6734 -178.9849 -0.4023 179.2361 -0.1891 179.4633 -84.6445 155.74 36.8384 161.3282 41.7127 -77.1888 37.9109 -81.7045 159.3939 -168.0983 20.9655 -49.4575 139.6063 70.6892 -100.247 -23.6843 93.6193 -142.5527 -142.1939 -24.8903 98.9377 91.5163 -151.18 -27.352 62.3552 -177.9384 -57.7526 176.5389 -63.7546 56.4312 -57.5415 62.165 -177.6492 4.9199 -170.668 175.9358 0.3479 171.1772 -6.3546 -0.3818 -177.9136 -175.0215 2.5289 0.8149 178.3653 -0.7453 -178.2954 176.7402 -0.8099 178.9902 -1.9773 1.4078 -179.5597 -179.0624 1.9406 -1.4832 179.5198 177.6124 -2.5872 0.5101 -179.6895 -177.5073 2.4085 -0.2182 179.6976 -0.3825 -179.9076 179.8122 0.2872 -0.1998 -179.9236 179.886 0.1622 179.9091 -0.0329 -0.569 179.489 -179.6158 0.3263 0.1089 -179.9491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00103 0.00250 0.00421 0.00649 0.00860 0.00952 0.01380 0.01613 0.01723 0.01760 0.01805 0.01822 0.01890 0.02071 0.02215 0.02363 0.02384 0.02438 0.02516 0.02561 0.02715 0.02733 0.02866 0.02967 0.03386 0.03599 0.03672 0.03892 0.04090 0.04325 0.04477 0.04490 0.04617 0.04861 0.05002 0.05739 0.05906 0.06203 0.07156 0.07268 0.08126 0.08602 0.09331 0.10151 0.10901 0.10906 0.10922 0.11266 0.11381 0.11531 0.11650 0.11661 0.11711 0.12258 0.12342 0.12412 0.12559 0.14249 0.14991 0.15641 0.16002 0.16119 0.17495 0.17725 0.18173 0.18240 0.19180 0.19451 0.19703 0.21258 0.21424 0.21527 0.21624 0.23279 0.23506 0.24100 0.24562 0.25025 0.25220 0.25977 0.26249 0.27314 0.28352 0.29516 0.31055 0.31295 0.31648 0.32534 0.32627 0.33212 0.33521 0.33656 0.33718 0.34389 0.34526 0.34597 0.34987 0.35847 0.35941 0.36108 0.36189 0.36222 0.36231 0.36519 0.36579 0.36956 0.37047 0.37370 0.38502 0.40375 0.41218 0.41266 0.43094 0.44669 0.45499 0.45982 0.46521 0.46729 0.47230 0.49657 0.50978 0.51346 0.52341 0.54620 0.59975 Angle between quadratic step and forces= 82.25 degrees. 1 2 0.00009561 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33307 3.32803 2.66203 2.71767 2.69194 2.70918 2.60448 2.61869 2.56847 2.74149 2.55662 2.49730 2.49536 2.57881 2.92518 2.90390 2.90050 2.85998 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06277 2.06626 2.06441 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85166 1.89375 2.06682 2.12205 1.90936 2.23395 1.79019 1.79135 1.84620 1.90084 1.94078 1.87145 1.96854 1.93219 1.77523 1.90940 1.89957 2.02174 1.91825 1.93101 1.97260 1.88872 1.91070 1.88322 1.89048 1.91773 1.82348 1.89737 1.91158 1.94808 1.96834 1.91194 2.16483 2.06238 2.04569 1.92896 1.92301 1.92423 1.89092 1.89592 1.90008 2.13046 2.02661 2.12374 2.13221 2.05825 2.09192 2.08213 2.11135 2.08892 2.07683 2.11295 2.09262 2.05727 2.12054 2.10525 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08272 2.12152 2.07895 2.09141 2.07968 2.11210 2.09065 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61522 -2.62179 1.52758 0.62876 2.77581 -1.39559 0.33179 2.35843 -1.79324 0.05890 -2.02302 2.17165 -2.13135 1.02729 0.45836 -2.73170 -2.97049 -0.01548 1.32203 -2.87664 -0.78680 -1.59566 0.48886 2.57870 0.01480 -3.12079 2.95449 -0.18109 0.01175 -3.12388 -0.00702 3.12826 -0.00330 3.13223 -1.47733 2.71818 0.64295 2.81571 0.72802 -1.34720 0.66167 -1.42601 2.78195 -2.93387 0.36592 -0.86320 2.43659 1.23376 -1.74964 -0.41337 1.63397 -2.48801 -2.48175 -0.43442 1.72679 1.59726 -2.63859 -0.47738 1.08830 -3.10561 -1.00797 3.08119 -1.11273 0.98491 -1.00429 1.08498 -3.10056 0.08587 -2.97872 3.07066 0.00607 2.98761 -0.11091 -0.00666 -3.10518 -3.05470 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08470 -0.01414 3.12397 -0.03451 0.02457 -3.13391 -3.12523 0.03387 -0.02589 3.13321 3.09992 -0.04516 0.00890 -3.13617 -3.09809 0.04204 -0.00381 3.13632 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14001 -0.00057 -0.00993 3.13267 -3.13489 0.00569 0.00190 -3.14070 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0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00008 -0.00006 -0.00006 -0.00009 -0.00009 -0.00010 0.00022 0.00021 0.00022 -0.00027 -0.00027 -0.00026 0.00005 0.00005 -0.00006 -0.00006 -0.00004 0.00001 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00022 0.00020 0.00019 0.00020 0.00018 0.00017 0.00024 0.00023 0.00022 -0.00008 -0.00009 -0.00008 -0.00005 -0.00006 -0.00005 -0.00009 -0.00009 -0.00009 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 3.33307 3.32803 2.66203 2.71764 2.69192 2.70918 2.60448 2.61869 2.56846 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90053 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06277 2.06626 2.06441 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85167 1.89374 2.06682 2.12205 1.90937 2.23396 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77525 1.90941 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89736 1.91159 1.94808 1.96833 1.91193 2.16483 2.06238 2.04569 1.92895 1.92301 1.92424 1.89092 1.89592 1.90008 2.13046 2.02661 2.12374 2.13221 2.05826 2.09192 2.08213 2.11135 2.08892 2.07683 2.11294 2.09262 2.05728 2.12054 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09140 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61530 -2.62184 1.52752 0.62867 2.77572 -1.39569 0.33202 2.35864 -1.79303 0.05863 -2.02329 2.17139 -2.13130 1.02733 0.45829 -2.73175 -2.97053 -0.01547 1.32209 -2.87658 -0.78674 -1.59567 0.48885 2.57868 0.01478 -3.12078 2.95453 -0.18102 0.01175 -3.12388 -0.00701 3.12825 -0.00331 3.13222 -1.47734 2.71816 0.64294 2.81572 0.72803 -1.34719 0.66166 -1.42603 2.78193 -2.93386 0.36593 -0.86319 2.43660 1.23376 -1.74963 -0.41315 1.63417 -2.48782 -2.48155 -0.43423 1.72696 1.59750 -2.63836 -0.47717 1.08822 -3.10570 -1.00805 3.08113 -1.11279 0.98486 -1.00437 1.08489 -3.10065 0.08588 -2.97871 3.07067 0.00608 2.98760 -0.11091 -0.00667 -3.10518 -3.05471 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08470 -0.01414 3.12397 -0.03451 0.02456 -3.13391 -3.12523 0.03387 -0.02588 3.13321 3.09993 -0.04514 0.00890 -3.13617 -3.09810 0.04202 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13489 0.00570 0.00190 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000714 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.939645e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3646 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0916 1.0934 1.0924 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0926 108.5038 118.4199 121.5844 109.3985 127.996 102.5705 102.6365 105.7797 108.9102 111.1984 107.2265 112.7889 110.7063 101.7132 109.4006 108.8373 115.837 109.9078 110.6387 113.0218 108.2159 109.4749 107.9003 108.3168 109.8777 104.4778 108.7115 109.5253 111.6167 112.7774 109.546 124.0356 118.1658 117.2093 110.5212 110.1806 110.2501 108.3417 108.6281 108.8665 122.0662 116.1162 121.6812 122.1668 117.9292 119.8582 119.2972 120.9716 119.6861 118.9938 121.0629 119.898 117.8729 121.4981 120.6217 110.4088 122.777 126.8132 114.9778 121.7425 123.2788 122.9523 116.2447 120.7441 119.3309 121.554 119.1148 119.8287 119.157 121.0142 119.7857 119.7847 120.4279 119.3945 120.465 120.1399 119.6134 119.4726 120.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2493 -150.2173 87.5241 36.0252 159.0423 -79.9613 19.0104 135.1279 -102.7453 3.3749 -115.9108 124.4264 -122.1172 58.8592 26.2619 -156.5146 -170.1965 -0.8872 75.747 -164.8192 -45.0802 -91.4244 28.0094 147.7484 0.8477 -178.808 169.2799 -10.3758 0.6734 -178.9849 -0.4023 179.2361 -0.1891 179.4633 -84.6445 155.74 36.8384 161.3282 41.7127 -77.1888 37.9109 -81.7045 159.3939 -168.0983 20.9655 -49.4575 139.6063 70.6892 -100.247 -23.6843 93.6193 -142.5527 -142.1939 -24.8903 98.9377 91.5163 -151.18 -27.352 62.3552 -177.9384 -57.7526 176.5389 -63.7546 56.4312 -57.5415 62.165 -177.6492 4.9199 -170.668 175.9358 0.3479 171.1772 -6.3546 -0.3818 -177.9136 -175.0215 2.5289 0.8149 178.3653 -0.7453 -178.2954 176.7402 -0.8099 178.9902 -1.9773 1.4078 -179.5597 -179.0624 1.9406 -1.4832 179.5198 177.6124 -2.5872 0.5101 -179.6895 -177.5073 2.4085 -0.2182 179.6976 -0.3825 -179.9076 179.8122 0.2872 -0.1998 -179.9236 179.886 0.1622 179.9091 -0.0329 -0.569 179.489 -179.6158 0.3263 0.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2799.4874457513 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 -0.0563041527 0.000000 9.994314 0.000000 4.576814 10.388168 0.000000 3.016214 11.264170 2.259431 0.000000 5.045870 5.911625 6.353004 6.505786 0.000000 4.048241 8.699811 3.137015 3.676048 5.752982 0.000000 5.277493 8.371237 3.263329 4.521442 6.095967 1.359175 0.000000 5.041963 6.709463 4.946795 5.596042 5.032579 2.195450 2.265325 0.000000 3.205502 10.042893 1.408686 1.424514 5.708849 2.501441 3.196825 4.358998 0.000000 4.960911 11.311068 1.438128 2.347644 6.803588 4.495128 4.688990 6.260242 2.275019 0.000000 3.483127 9.957624 2.407051 2.394037 6.296253 1.450734 2.453051 3.597780 1.547940 3.591317 0.000000 4.256229 12.073467 2.306581 1.433638 7.207594 4.746132 5.314615 6.677912 2.319663 1.534880 3.514136 0.000000 2.772903 8.863093 2.431313 2.467063 4.184872 2.808703 3.480242 3.945795 1.536679 3.061791 2.537638 3.290817 0.000000 6.438500 12.263192 2.409284 3.645173 8.085394 5.500084 5.420826 7.283724 3.593511 1.513436 4.648207 2.582844 4.487546 0.000000 1.763783 8.709936 3.748846 3.055410 3.645020 3.445849 4.382930 4.181796 2.593441 4.229402 3.248233 4.082566 1.399181 5.720018 0.000000 4.044189 7.998673 2.747616 3.644006 3.667976 3.256869 3.411756 3.874509 2.520794 3.382695 3.433989 4.131459 1.400479 4.582103 2.389770 0.000000 2.685832 7.719700 4.864364 4.421234 2.369830 4.299573 5.075922 4.357136 3.866523 5.317965 4.450317 5.335626 2.438171 6.772161 1.392827 2.771704 0.000000 4.539017 6.904515 4.131036 4.848538 2.417083 4.146536 4.254573 4.061043 3.815493 4.662865 4.586583 5.370706 2.439577 5.829003 2.779340 1.386564 2.415419 0.000000 3.988612 6.734909 5.006987 5.154283 1.378234 4.578075 5.000228 4.275426 4.332519 5.492174 4.988799 5.875535 2.807153 6.814582 2.399978 2.394094 1.388328 1.392089 0.000000 3.889231 7.773711 4.258117 4.490024 5.095443 1.352906 2.213414 1.320488 3.404109 5.525294 2.520217 5.694286 3.162632 6.663790 3.306610 3.548120 3.806211 4.020136 4.112674 0.000000 5.708005 7.168772 4.383956 5.539721 5.659262 2.091792 1.321515 1.364647 4.184304 5.760396 3.481992 6.414621 4.040831 6.558216 4.695129 3.742536 5.050162 4.169066 4.790868 2.096278 0.000000 6.020151 4.528505 7.004363 7.425119 1.385749 5.999844 6.140600 4.797778 6.448026 7.637645 6.816859 8.177516 5.001494 8.833810 4.616074 4.303175 3.435241 3.007272 2.374399 5.206544 5.430981 0.000000 6.021878 4.028528 6.768276 7.331935 2.443186 5.244953 5.285027 3.687749 6.212008 7.635869 6.284896 8.203720 4.932276 8.791108 4.681603 4.269769 3.743895 3.216411 2.852587 4.340019 4.379962 1.394960 0.000000 7.292870 4.023571 8.239485 8.716499 2.359760 7.360995 7.414282 6.061761 7.761947 8.787746 8.191001 9.386757 6.296003 9.925147 5.909786 5.504829 4.664213 4.142893 3.587805 6.567025 6.641039 1.393124 2.423553 0.000000 7.308566 2.730497 7.841030 8.567584 3.696712 6.107490 5.955572 4.236113 7.375470 8.790886 7.300106 9.441380 6.193459 9.853937 6.021769 5.456033 5.125670 4.446602 4.230970 5.164137 4.847308 2.406487 1.393259 2.789697 0.000000 8.384674 2.730142 9.142117 9.778149 3.643593 7.998261 7.907073 6.410135 8.721014 9.809090 8.992999 10.485734 7.326239 10.879312 7.018392 6.469988 5.831075 5.158870 4.758644 7.137709 6.959175 2.409020 2.798133 1.390979 2.421240 0.000000 8.381422 1.761117 8.954298 9.701309 4.150809 7.442093 7.254766 5.620385 8.540786 9.799416 8.590635 10.499226 7.271146 10.836056 7.054888 6.437685 6.010700 5.271758 5.004125 6.526486 6.165624 2.767398 2.408281 2.403164 1.390594 1.392486 0.000000 4.956790 10.832222 2.072143 2.865117 6.117911 4.873146 5.046025 6.364040 2.681002 1.098083 4.161238 2.170125 2.885210 2.160512 3.975417 2.945763 4.856131 4.045708 4.884383 5.722338 5.943175 7.014733 7.182718 8.077442 8.372623 9.153176 9.273620 0.000000 2.873703 10.302285 3.292027 2.475948 6.472234 2.068091 3.314401 3.938209 2.148721 4.263885 1.088590 3.813857 2.931624 5.413521 3.185637 4.070644 4.409800 5.090536 5.212564 2.672836 4.148587 7.062532 6.560797 8.451985 7.611828 9.290147 8.909707 4.801640 0.000000 4.432394 10.728173 2.479121 2.764195 7.301868 2.083942 2.663486 4.256944 2.154162 3.644578 1.088632 3.602606 3.440445 4.391018 4.285755 4.201445 5.511654 5.442341 5.984725 3.323415 3.876238 7.779127 7.192902 9.139224 8.131284 9.894346 9.434352 4.434660 1.782142 0.000000 4.978025 12.976304 2.858834 2.064098 8.255831 5.216578 5.751598 7.290484 3.021187 2.189080 3.878522 1.094660 4.232720 2.669146 5.022150 5.086367 6.329484 6.377626 6.908867 6.274292 6.951158 9.189254 9.135445 10.422573 10.337035 11.490235 11.440695 3.047681 4.131298 3.678414 0.000000 4.316366 12.418142 3.211220 2.072694 7.208110 5.572484 6.206809 7.373591 3.086196 2.201831 4.383589 1.092574 3.677224 3.185536 4.223381 4.507862 5.359569 5.586641 5.951752 6.376983 7.220055 8.304980 8.504226 9.445894 9.803310 10.630448 10.779981 2.381255 4.546236 4.608177 1.786693 0.000000 7.011774 11.812142 2.689454 4.406948 8.007885 5.623735 5.292594 7.197732 4.034749 2.154126 5.026975 3.514562 4.737500 1.091570 6.060452 4.510187 6.977561 5.665003 6.804899 6.767324 6.337182 8.632722 8.562598 9.655457 9.532545 10.527439 10.460621 2.487203 5.921028 4.785543 3.716584 4.103437 0.000000 6.942228 13.044698 3.359292 4.176769 8.614874 6.484491 6.476806 8.263443 4.387400 2.151236 5.554873 2.873870 5.176469 1.093420 6.299615 5.297388 7.316356 6.460924 7.385485 7.603151 7.592343 9.458736 9.545006 10.492803 10.652991 11.511509 11.573940 2.512422 6.221817 5.337554 2.883063 3.140914 1.771516 0.000000 6.706644 12.793432 2.649566 3.762007 8.799212 5.474216 5.394263 7.404780 3.787560 2.151375 4.535286 2.819413 4.957557 1.092440 6.180654 5.203214 7.341259 6.526792 7.483451 6.736912 6.630189 9.499300 9.328071 10.653710 10.352440 11.562468 11.414172 3.066446 5.276927 4.037035 2.511571 3.607914 1.773911 1.778062 0.000000 4.901885 8.345273 2.322905 3.870356 4.551812 3.386130 3.170348 4.163900 2.665532 3.017882 3.556771 4.104656 2.133201 3.943149 3.365324 1.081711 3.852914 2.141514 3.376810 3.969192 3.661710 5.028186 4.890615 6.150326 5.925941 7.004047 6.895336 2.674849 4.406118 4.079772 4.953590 4.619631 3.679251 4.738856 4.561147 0.000000 2.804196 7.855759 5.845046 5.124578 2.583471 5.063681 5.943589 4.952276 4.744505 6.256014 5.203806 6.102299 3.418995 7.737703 2.158638 3.852914 1.081428 3.391351 2.141039 4.389972 5.829800 3.637189 4.046011 4.738440 5.370199 5.907706 6.161961 5.804525 4.972308 6.284476 7.066600 6.030662 8.001516 8.235762 8.285911 4.933902 0.000000 5.620223 6.372466 4.740528 5.768446 2.662463 4.831796 4.662972 4.484225 4.670387 5.248774 5.408817 6.156200 3.420980 6.229670 3.861681 2.154874 3.393242 1.082553 2.147602 4.715546 4.426286 2.891077 3.142664 3.786354 4.163434 4.672412 4.818149 4.572795 6.014649 6.175773 7.142320 6.385151 5.883735 6.851360 6.973861 2.483732 4.279578 0.000000 3.222997 8.061721 4.775056 4.492312 5.020839 2.139050 3.240007 2.148445 3.668362 5.904999 2.845967 5.823157 3.319973 7.167176 3.024651 3.977169 3.481068 4.343106 4.099200 1.079101 3.154863 5.262330 4.519078 6.625851 5.429547 7.275650 6.752803 6.069270 2.579884 3.757343 6.419524 6.389149 7.395884 8.032017 7.254985 4.601210 3.838362 5.165468 0.000000 6.733338 6.778169 5.065563 6.466891 6.086476 3.132325 2.100407 2.154798 5.076464 6.407061 4.469799 7.224750 4.894591 7.050902 5.608125 4.352020 5.834716 4.626338 5.364828 3.137249 1.079202 5.659080 4.542434 6.730277 4.742265 6.868650 5.972885 6.542818 5.198261 4.749575 7.751935 8.038192 6.675670 8.091468 7.139325 4.112957 6.625504 4.636646 4.167087 0.000000 5.236080 4.871147 5.959295 6.473997 2.726441 4.197623 4.329756 2.669981 5.329462 6.928751 5.268069 7.428792 4.157461 8.109902 3.956560 3.659214 3.254752 2.888924 2.611953 3.257290 3.469241 2.167935 1.082997 3.412448 2.140653 3.881015 3.384204 6.597094 5.528894 6.175218 8.309912 7.810485 7.947896 8.916600 8.562479 4.299892 3.675780 3.088223 3.471491 3.808910 0.000000 7.547129 4.888585 8.616286 8.987795 2.551280 8.041235 8.154620 6.932610 8.147461 9.001977 8.735647 9.565184 6.637386 10.142301 6.191124 5.872098 4.896875 4.491882 3.866518 7.312753 7.490955 2.140895 3.396502 1.082888 3.872404 2.158631 3.393326 8.199080 8.973055 9.701364 10.632819 9.503985 9.899200 10.609875 10.942516 6.545715 4.894449 4.152053 7.310770 7.628842 4.298716 0.000000 7.596562 2.871935 7.952970 8.754633 4.583264 5.914074 5.668956 3.854883 7.507716 9.031223 7.222756 9.684652 6.487678 10.041575 6.402554 5.813278 5.677001 5.000856 4.905205 4.949058 4.441439 3.388275 2.147283 3.872035 1.082350 3.401844 2.151691 8.731779 7.544874 7.975242 10.508367 10.150179 9.707656 10.912665 10.440300 6.189550 5.958851 4.767151 5.299504 4.227220 2.457868 4.954735 0.000000 9.366554 2.865350 10.121125 10.773656 4.510618 9.070944 8.949598 7.476932 9.736440 10.731140 10.055069 11.433882 8.323238 11.769638 8.005562 7.432704 6.781232 6.094959 5.701086 8.219848 7.995114 3.393656 3.880440 2.152414 3.399596 1.082334 2.150341 10.025642 10.357188 10.953350 12.453879 11.534615 11.384320 12.362324 12.490577 7.938537 6.806281 5.540005 8.349662 7.849369 4.963276 2.497700 4.292617 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271721 0.0864859 0.0820139 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915440 -2044.94349915455 -0.000000000155 -2044.94349915 2 2.038244198534e+03 -1.040691281122e+04 3.524293971935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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 74.34% 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= 6.34D-14 1.00D-09 XBig12= 3.49D+02 6.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 9.40D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 1.06D+00 5.97D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 5.62D-03 4.44D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.52D-05 3.15D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.80D-08 9.66D-06. 66 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 4.16D-11 3.77D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 5.86D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 857 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.653 12.691 233.916 10.825 8.131 218.623 489.375 12.148 383.675 32.762 25.241 367.889 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT210131.300S Fri Aug 27 05:28:43 2021 1.67835200e+00 7.19480614e-01 -7.98690571e-01 3.66653218e+02 1.26905664e+01 2.33916005e+02 1.08247077e+01 8.13061519e+00 2.18622679e+02 -2.9325 -0.0021 -0.0011 0.0003 1.4268 3.1575 9.8457 27.7904 33.8372 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 9.8317 27.7897 33.8363 43.6309 50.2510 55.5486 68.4749 79.2487 86.8818 102.5120 136.6036 167.4768 170.2104 197.5220 201.5284 223.7042 226.8743 262.9615 268.9095 301.0572 321.3304 334.1964 349.1725 377.4900 395.4712 400.6084 425.5851 427.8735 461.3359 473.9892 483.6943 517.1265 560.0158 581.2734 593.6570 633.5048 641.9916 663.0311 675.8482 686.0686 695.4348 707.1372 724.5742 752.2625 755.5403 788.1344 820.2716 829.4188 848.1136 857.1191 862.7733 866.7958 898.0659 899.9982 901.3448 928.4791 942.1352 956.7171 964.6667 974.1908 985.8372 988.3317 1005.6648 1023.3655 1024.1452 1045.5033 1051.5937 1085.1616 1099.2582 1101.2485 1137.4955 1141.1819 1159.0921 1159.8522 1162.1643 1187.9347 1196.3763 1199.1617 1216.5220 1228.9085 1232.3178 1242.4036 1251.9401 1291.9451 1304.5716 1307.6783 1319.3426 1324.8177 1343.1235 1354.0630 1369.8322 1372.8182 1387.7357 1406.0242 1419.9696 1425.9995 1436.7527 1460.1271 1472.4448 1484.9682 1500.3638 1508.3964 1517.5897 1521.8011 1541.5926 1600.2064 1619.5701 1625.6961 1644.1191 2996.3085 3026.1352 3034.5374 3079.9855 3097.7380 3103.4452 3113.6143 3158.8628 3188.4405 3191.0336 3193.3750 3203.0579 3204.2659 3209.3326 3211.6214 3244.8231 3248.9770 9.2454 8.5868 4.7609 4.3752 5.4418 3.6624 4.0494 4.5699 5.7739 8.3185 5.8027 6.3593 7.1427 8.0359 9.0113 2.4514 1.6869 5.9357 4.0138 6.7245 6.1571 5.4230 5.1029 4.2836 2.9207 5.3899 5.7064 3.1011 3.8882 3.6201 4.1640 2.9142 4.4441 5.4968 5.2019 3.9426 6.3278 5.3047 5.7008 3.6344 4.2274 5.2642 4.2880 4.0433 5.8163 5.8650 4.2514 1.3641 1.4597 1.5544 2.5935 1.4286 2.0615 1.4621 1.8338 6.5532 2.4427 1.3245 1.3398 6.0096 1.3378 1.4256 5.2098 3.4850 4.5127 5.7428 3.5023 2.6579 3.0237 2.7881 1.3208 2.4395 1.9619 1.8880 1.5084 2.2741 1.4374 2.1725 2.5550 1.5541 1.2416 3.6487 3.6976 1.7078 3.0442 7.1788 3.0166 1.8268 2.1147 1.4523 1.3530 1.3450 3.0464 1.3191 2.6624 1.6430 3.0085 3.6036 1.1590 1.0541 1.0473 2.5390 2.4569 1.0914 3.8722 7.6187 6.7992 6.2483 6.2552 1.0846 1.0589 1.0362 1.1073 1.0582 1.1016 1.1030 1.1088 1.0889 1.0895 1.0892 1.0947 1.0956 1.0935 1.0929 1.0957 1.1017 0.0005 0.0039 0.0032 0.0049 0.0081 0.0067 0.0112 0.0169 0.0257 0.0515 0.0638 0.1051 0.1219 0.1847 0.2156 0.0723 0.0512 0.2418 0.1710 0.3591 0.3746 0.3569 0.3666 0.3596 0.2691 0.5097 0.6090 0.3345 0.4876 0.4792 0.5740 0.4592 0.8212 1.0943 1.0802 0.9323 1.5366 1.3740 1.5342 1.0079 1.2046 1.5509 1.3264 1.3481 1.9562 2.1464 1.6854 0.5529 0.6186 0.6728 1.1375 0.6324 0.9796 0.6978 0.8778 3.3285 1.2774 0.7143 0.7346 3.3603 0.7661 0.8204 3.1044 2.1504 2.7888 3.6985 2.2819 1.8441 2.1527 1.9922 1.0069 1.8718 1.5530 1.4964 1.2004 1.8908 1.2121 1.8406 2.2279 1.3828 1.1109 3.3183 3.4146 1.6795 3.0525 7.2327 3.0938 1.8891 2.2477 1.5688 1.4958 1.4934 3.4566 1.5364 3.1629 1.9685 3.6590 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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 27-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/CONF152 #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 CONF152 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 2799.4874457513 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 -0.0563041527 0.000000 9.994314 0.000000 4.576814 10.388168 0.000000 3.016214 11.264170 2.259431 0.000000 5.045870 5.911625 6.353004 6.505786 0.000000 4.048241 8.699811 3.137015 3.676048 5.752982 0.000000 5.277493 8.371237 3.263329 4.521442 6.095967 1.359175 0.000000 5.041963 6.709463 4.946795 5.596042 5.032579 2.195450 2.265325 0.000000 3.205502 10.042893 1.408686 1.424514 5.708849 2.501441 3.196825 4.358998 0.000000 4.960911 11.311068 1.438128 2.347644 6.803588 4.495128 4.688990 6.260242 2.275019 0.000000 3.483127 9.957624 2.407051 2.394037 6.296253 1.450734 2.453051 3.597780 1.547940 3.591317 0.000000 4.256229 12.073467 2.306581 1.433638 7.207594 4.746132 5.314615 6.677912 2.319663 1.534880 3.514136 0.000000 2.772903 8.863093 2.431313 2.467063 4.184872 2.808703 3.480242 3.945795 1.536679 3.061791 2.537638 3.290817 0.000000 6.438500 12.263192 2.409284 3.645173 8.085394 5.500084 5.420826 7.283724 3.593511 1.513436 4.648207 2.582844 4.487546 0.000000 1.763783 8.709936 3.748846 3.055410 3.645020 3.445849 4.382930 4.181796 2.593441 4.229402 3.248233 4.082566 1.399181 5.720018 0.000000 4.044189 7.998673 2.747616 3.644006 3.667976 3.256869 3.411756 3.874509 2.520794 3.382695 3.433989 4.131459 1.400479 4.582103 2.389770 0.000000 2.685832 7.719700 4.864364 4.421234 2.369830 4.299573 5.075922 4.357136 3.866523 5.317965 4.450317 5.335626 2.438171 6.772161 1.392827 2.771704 0.000000 4.539017 6.904515 4.131036 4.848538 2.417083 4.146536 4.254573 4.061043 3.815493 4.662865 4.586583 5.370706 2.439577 5.829003 2.779340 1.386564 2.415419 0.000000 3.988612 6.734909 5.006987 5.154283 1.378234 4.578075 5.000228 4.275426 4.332519 5.492174 4.988799 5.875535 2.807153 6.814582 2.399978 2.394094 1.388328 1.392089 0.000000 3.889231 7.773711 4.258117 4.490024 5.095443 1.352906 2.213414 1.320488 3.404109 5.525294 2.520217 5.694286 3.162632 6.663790 3.306610 3.548120 3.806211 4.020136 4.112674 0.000000 5.708005 7.168772 4.383956 5.539721 5.659262 2.091792 1.321515 1.364647 4.184304 5.760396 3.481992 6.414621 4.040831 6.558216 4.695129 3.742536 5.050162 4.169066 4.790868 2.096278 0.000000 6.020151 4.528505 7.004363 7.425119 1.385749 5.999844 6.140600 4.797778 6.448026 7.637645 6.816859 8.177516 5.001494 8.833810 4.616074 4.303175 3.435241 3.007272 2.374399 5.206544 5.430981 0.000000 6.021878 4.028528 6.768276 7.331935 2.443186 5.244953 5.285027 3.687749 6.212008 7.635869 6.284896 8.203720 4.932276 8.791108 4.681603 4.269769 3.743895 3.216411 2.852587 4.340019 4.379962 1.394960 0.000000 7.292870 4.023571 8.239485 8.716499 2.359760 7.360995 7.414282 6.061761 7.761947 8.787746 8.191001 9.386757 6.296003 9.925147 5.909786 5.504829 4.664213 4.142893 3.587805 6.567025 6.641039 1.393124 2.423553 0.000000 7.308566 2.730497 7.841030 8.567584 3.696712 6.107490 5.955572 4.236113 7.375470 8.790886 7.300106 9.441380 6.193459 9.853937 6.021769 5.456033 5.125670 4.446602 4.230970 5.164137 4.847308 2.406487 1.393259 2.789697 0.000000 8.384674 2.730142 9.142117 9.778149 3.643593 7.998261 7.907073 6.410135 8.721014 9.809090 8.992999 10.485734 7.326239 10.879312 7.018392 6.469988 5.831075 5.158870 4.758644 7.137709 6.959175 2.409020 2.798133 1.390979 2.421240 0.000000 8.381422 1.761117 8.954298 9.701309 4.150809 7.442093 7.254766 5.620385 8.540786 9.799416 8.590635 10.499226 7.271146 10.836056 7.054888 6.437685 6.010700 5.271758 5.004125 6.526486 6.165624 2.767398 2.408281 2.403164 1.390594 1.392486 0.000000 4.956790 10.832222 2.072143 2.865117 6.117911 4.873146 5.046025 6.364040 2.681002 1.098083 4.161238 2.170125 2.885210 2.160512 3.975417 2.945763 4.856131 4.045708 4.884383 5.722338 5.943175 7.014733 7.182718 8.077442 8.372623 9.153176 9.273620 0.000000 2.873703 10.302285 3.292027 2.475948 6.472234 2.068091 3.314401 3.938209 2.148721 4.263885 1.088590 3.813857 2.931624 5.413521 3.185637 4.070644 4.409800 5.090536 5.212564 2.672836 4.148587 7.062532 6.560797 8.451985 7.611828 9.290147 8.909707 4.801640 0.000000 4.432394 10.728173 2.479121 2.764195 7.301868 2.083942 2.663486 4.256944 2.154162 3.644578 1.088632 3.602606 3.440445 4.391018 4.285755 4.201445 5.511654 5.442341 5.984725 3.323415 3.876238 7.779127 7.192902 9.139224 8.131284 9.894346 9.434352 4.434660 1.782142 0.000000 4.978025 12.976304 2.858834 2.064098 8.255831 5.216578 5.751598 7.290484 3.021187 2.189080 3.878522 1.094660 4.232720 2.669146 5.022150 5.086367 6.329484 6.377626 6.908867 6.274292 6.951158 9.189254 9.135445 10.422573 10.337035 11.490235 11.440695 3.047681 4.131298 3.678414 0.000000 4.316366 12.418142 3.211220 2.072694 7.208110 5.572484 6.206809 7.373591 3.086196 2.201831 4.383589 1.092574 3.677224 3.185536 4.223381 4.507862 5.359569 5.586641 5.951752 6.376983 7.220055 8.304980 8.504226 9.445894 9.803310 10.630448 10.779981 2.381255 4.546236 4.608177 1.786693 0.000000 7.011774 11.812142 2.689454 4.406948 8.007885 5.623735 5.292594 7.197732 4.034749 2.154126 5.026975 3.514562 4.737500 1.091570 6.060452 4.510187 6.977561 5.665003 6.804899 6.767324 6.337182 8.632722 8.562598 9.655457 9.532545 10.527439 10.460621 2.487203 5.921028 4.785543 3.716584 4.103437 0.000000 6.942228 13.044698 3.359292 4.176769 8.614874 6.484491 6.476806 8.263443 4.387400 2.151236 5.554873 2.873870 5.176469 1.093420 6.299615 5.297388 7.316356 6.460924 7.385485 7.603151 7.592343 9.458736 9.545006 10.492803 10.652991 11.511509 11.573940 2.512422 6.221817 5.337554 2.883063 3.140914 1.771516 0.000000 6.706644 12.793432 2.649566 3.762007 8.799212 5.474216 5.394263 7.404780 3.787560 2.151375 4.535286 2.819413 4.957557 1.092440 6.180654 5.203214 7.341259 6.526792 7.483451 6.736912 6.630189 9.499300 9.328071 10.653710 10.352440 11.562468 11.414172 3.066446 5.276927 4.037035 2.511571 3.607914 1.773911 1.778062 0.000000 4.901885 8.345273 2.322905 3.870356 4.551812 3.386130 3.170348 4.163900 2.665532 3.017882 3.556771 4.104656 2.133201 3.943149 3.365324 1.081711 3.852914 2.141514 3.376810 3.969192 3.661710 5.028186 4.890615 6.150326 5.925941 7.004047 6.895336 2.674849 4.406118 4.079772 4.953590 4.619631 3.679251 4.738856 4.561147 0.000000 2.804196 7.855759 5.845046 5.124578 2.583471 5.063681 5.943589 4.952276 4.744505 6.256014 5.203806 6.102299 3.418995 7.737703 2.158638 3.852914 1.081428 3.391351 2.141039 4.389972 5.829800 3.637189 4.046011 4.738440 5.370199 5.907706 6.161961 5.804525 4.972308 6.284476 7.066600 6.030662 8.001516 8.235762 8.285911 4.933902 0.000000 5.620223 6.372466 4.740528 5.768446 2.662463 4.831796 4.662972 4.484225 4.670387 5.248774 5.408817 6.156200 3.420980 6.229670 3.861681 2.154874 3.393242 1.082553 2.147602 4.715546 4.426286 2.891077 3.142664 3.786354 4.163434 4.672412 4.818149 4.572795 6.014649 6.175773 7.142320 6.385151 5.883735 6.851360 6.973861 2.483732 4.279578 0.000000 3.222997 8.061721 4.775056 4.492312 5.020839 2.139050 3.240007 2.148445 3.668362 5.904999 2.845967 5.823157 3.319973 7.167176 3.024651 3.977169 3.481068 4.343106 4.099200 1.079101 3.154863 5.262330 4.519078 6.625851 5.429547 7.275650 6.752803 6.069270 2.579884 3.757343 6.419524 6.389149 7.395884 8.032017 7.254985 4.601210 3.838362 5.165468 0.000000 6.733338 6.778169 5.065563 6.466891 6.086476 3.132325 2.100407 2.154798 5.076464 6.407061 4.469799 7.224750 4.894591 7.050902 5.608125 4.352020 5.834716 4.626338 5.364828 3.137249 1.079202 5.659080 4.542434 6.730277 4.742265 6.868650 5.972885 6.542818 5.198261 4.749575 7.751935 8.038192 6.675670 8.091468 7.139325 4.112957 6.625504 4.636646 4.167087 0.000000 5.236080 4.871147 5.959295 6.473997 2.726441 4.197623 4.329756 2.669981 5.329462 6.928751 5.268069 7.428792 4.157461 8.109902 3.956560 3.659214 3.254752 2.888924 2.611953 3.257290 3.469241 2.167935 1.082997 3.412448 2.140653 3.881015 3.384204 6.597094 5.528894 6.175218 8.309912 7.810485 7.947896 8.916600 8.562479 4.299892 3.675780 3.088223 3.471491 3.808910 0.000000 7.547129 4.888585 8.616286 8.987795 2.551280 8.041235 8.154620 6.932610 8.147461 9.001977 8.735647 9.565184 6.637386 10.142301 6.191124 5.872098 4.896875 4.491882 3.866518 7.312753 7.490955 2.140895 3.396502 1.082888 3.872404 2.158631 3.393326 8.199080 8.973055 9.701364 10.632819 9.503985 9.899200 10.609875 10.942516 6.545715 4.894449 4.152053 7.310770 7.628842 4.298716 0.000000 7.596562 2.871935 7.952970 8.754633 4.583264 5.914074 5.668956 3.854883 7.507716 9.031223 7.222756 9.684652 6.487678 10.041575 6.402554 5.813278 5.677001 5.000856 4.905205 4.949058 4.441439 3.388275 2.147283 3.872035 1.082350 3.401844 2.151691 8.731779 7.544874 7.975242 10.508367 10.150179 9.707656 10.912665 10.440300 6.189550 5.958851 4.767151 5.299504 4.227220 2.457868 4.954735 0.000000 9.366554 2.865350 10.121125 10.773656 4.510618 9.070944 8.949598 7.476932 9.736440 10.731140 10.055069 11.433882 8.323238 11.769638 8.005562 7.432704 6.781232 6.094959 5.701086 8.219848 7.995114 3.393656 3.880440 2.152414 3.399596 1.082334 2.150341 10.025642 10.357188 10.953350 12.453879 11.534615 11.384320 12.362324 12.490577 7.938537 6.806281 5.540005 8.349662 7.849369 4.963276 2.497700 4.292617 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271721 0.0864859 0.0820139 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915450 -2044.94349915 1 2.038244198437e+03 -1.040691281157e+04 3.524293972379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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. PT1468.300S Fri Aug 27 05:30:23 2021 GINC-COPERNICIO PAULAPLA 27-Aug-2021 0 Wavefunction difenoconazole_RS CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=5.301e-09 Dipole=1.5907941,1.1397904,-0.377726 Quadrupole=1.7732331,-2.4333071,0.6600741,-1.2070437,-2.9838533,-5.472787 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9935178261 1.0020694662 3.0043632508 0 -6.5980473337 -1.8545357257 -1.227791458 0 3.6346111048 -0.0663446958 -1.1323660214 0 4.1521288448 0.7391401014 0.9141919024 0 -2.2439998837 1.8044409977 0.3851173659 0 1.9290321987 -2.1547573072 0.4708799785 0 1.7192077011 -2.6825996067 -0.7639122074 0 -0.1748415459 -2.782213243 0.4747765076 0 3.1689320363 0.000235917 0.195453901 0 4.2957273273 1.1853402525 -1.3861811212 0 3.1435955367 -1.4285674967 0.7904301755 0 4.9443898113 1.4765735673 -0.0259317778 0 1.7743557381 0.6420186592 0.2636836494 0 5.2490870388 1.0233224067 -2.55037337 0 1.1611309381 1.0584645041 1.4503743904 0 0.9918795776 0.6480382347 -0.8977962882 0 -0.173191684 1.4565112499 1.4836582952 0 -0.3383286963 1.0392428487 -0.8897076802 0 -0.921048582 1.4245342355 0.3144100476 0 0.7824497197 -2.2157675247 1.1864088542 0 0.4511331685 -3.050350426 -0.7078142216 0 -3.2126726838 0.8986377777 -0.0167452062 0 -3.0217952438 -0.4827067863 0.0202240277 0 -4.4343037889 1.4384147292 -0.4130428889 0 -4.0653900253 -1.3261683946 -0.3548148841 0 -5.4768345979 0.594362134 -0.7811830868 0 -5.2827702293 -0.7842329421 -0.7523623744 0 3.5377316065 1.9477065414 -1.6098479828 0 3.2130166366 -1.341365124 1.8732987696 0 4.0041488075 -1.9741087271 0.4070874763 0 5.9741406796 1.1077265131 0.0170210597 0 4.9251048326 2.5377595095 0.2333575732 0 4.7032306816 0.7595565192 -3.45811412 0 5.7859932354 1.9585201546 -2.7312157754 0 5.9747064903 0.2347894782 -2.3379671988 0 1.4440335977 0.2957067015 -1.8151386256 0 -0.643005146 1.7513249525 2.4120155107 0 -0.9343561591 1.0110370103 -1.79296713 0 0.701579923 -1.8371909411 2.1936818075 0 -0.0379876682 -3.5311589287 -1.5410370718 0 -2.0793486374 -0.9164837696 0.3308917364 0 -4.5558438391 2.5143628965 -0.4275442563 0 -3.9258105204 -2.3991327857 -0.3274731042 0 -6.4298215864 1.0026439753 -1.0919381233 Gaussian 16 27-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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF152 #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 CONF152 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 2799.4874457513 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 -0.0563041527 0.000000 9.994314 0.000000 4.576814 10.388168 0.000000 3.016214 11.264170 2.259431 0.000000 5.045870 5.911625 6.353004 6.505786 0.000000 4.048241 8.699811 3.137015 3.676048 5.752982 0.000000 5.277493 8.371237 3.263329 4.521442 6.095967 1.359175 0.000000 5.041963 6.709463 4.946795 5.596042 5.032579 2.195450 2.265325 0.000000 3.205502 10.042893 1.408686 1.424514 5.708849 2.501441 3.196825 4.358998 0.000000 4.960911 11.311068 1.438128 2.347644 6.803588 4.495128 4.688990 6.260242 2.275019 0.000000 3.483127 9.957624 2.407051 2.394037 6.296253 1.450734 2.453051 3.597780 1.547940 3.591317 0.000000 4.256229 12.073467 2.306581 1.433638 7.207594 4.746132 5.314615 6.677912 2.319663 1.534880 3.514136 0.000000 2.772903 8.863093 2.431313 2.467063 4.184872 2.808703 3.480242 3.945795 1.536679 3.061791 2.537638 3.290817 0.000000 6.438500 12.263192 2.409284 3.645173 8.085394 5.500084 5.420826 7.283724 3.593511 1.513436 4.648207 2.582844 4.487546 0.000000 1.763783 8.709936 3.748846 3.055410 3.645020 3.445849 4.382930 4.181796 2.593441 4.229402 3.248233 4.082566 1.399181 5.720018 0.000000 4.044189 7.998673 2.747616 3.644006 3.667976 3.256869 3.411756 3.874509 2.520794 3.382695 3.433989 4.131459 1.400479 4.582103 2.389770 0.000000 2.685832 7.719700 4.864364 4.421234 2.369830 4.299573 5.075922 4.357136 3.866523 5.317965 4.450317 5.335626 2.438171 6.772161 1.392827 2.771704 0.000000 4.539017 6.904515 4.131036 4.848538 2.417083 4.146536 4.254573 4.061043 3.815493 4.662865 4.586583 5.370706 2.439577 5.829003 2.779340 1.386564 2.415419 0.000000 3.988612 6.734909 5.006987 5.154283 1.378234 4.578075 5.000228 4.275426 4.332519 5.492174 4.988799 5.875535 2.807153 6.814582 2.399978 2.394094 1.388328 1.392089 0.000000 3.889231 7.773711 4.258117 4.490024 5.095443 1.352906 2.213414 1.320488 3.404109 5.525294 2.520217 5.694286 3.162632 6.663790 3.306610 3.548120 3.806211 4.020136 4.112674 0.000000 5.708005 7.168772 4.383956 5.539721 5.659262 2.091792 1.321515 1.364647 4.184304 5.760396 3.481992 6.414621 4.040831 6.558216 4.695129 3.742536 5.050162 4.169066 4.790868 2.096278 0.000000 6.020151 4.528505 7.004363 7.425119 1.385749 5.999844 6.140600 4.797778 6.448026 7.637645 6.816859 8.177516 5.001494 8.833810 4.616074 4.303175 3.435241 3.007272 2.374399 5.206544 5.430981 0.000000 6.021878 4.028528 6.768276 7.331935 2.443186 5.244953 5.285027 3.687749 6.212008 7.635869 6.284896 8.203720 4.932276 8.791108 4.681603 4.269769 3.743895 3.216411 2.852587 4.340019 4.379962 1.394960 0.000000 7.292870 4.023571 8.239485 8.716499 2.359760 7.360995 7.414282 6.061761 7.761947 8.787746 8.191001 9.386757 6.296003 9.925147 5.909786 5.504829 4.664213 4.142893 3.587805 6.567025 6.641039 1.393124 2.423553 0.000000 7.308566 2.730497 7.841030 8.567584 3.696712 6.107490 5.955572 4.236113 7.375470 8.790886 7.300106 9.441380 6.193459 9.853937 6.021769 5.456033 5.125670 4.446602 4.230970 5.164137 4.847308 2.406487 1.393259 2.789697 0.000000 8.384674 2.730142 9.142117 9.778149 3.643593 7.998261 7.907073 6.410135 8.721014 9.809090 8.992999 10.485734 7.326239 10.879312 7.018392 6.469988 5.831075 5.158870 4.758644 7.137709 6.959175 2.409020 2.798133 1.390979 2.421240 0.000000 8.381422 1.761117 8.954298 9.701309 4.150809 7.442093 7.254766 5.620385 8.540786 9.799416 8.590635 10.499226 7.271146 10.836056 7.054888 6.437685 6.010700 5.271758 5.004125 6.526486 6.165624 2.767398 2.408281 2.403164 1.390594 1.392486 0.000000 4.956790 10.832222 2.072143 2.865117 6.117911 4.873146 5.046025 6.364040 2.681002 1.098083 4.161238 2.170125 2.885210 2.160512 3.975417 2.945763 4.856131 4.045708 4.884383 5.722338 5.943175 7.014733 7.182718 8.077442 8.372623 9.153176 9.273620 0.000000 2.873703 10.302285 3.292027 2.475948 6.472234 2.068091 3.314401 3.938209 2.148721 4.263885 1.088590 3.813857 2.931624 5.413521 3.185637 4.070644 4.409800 5.090536 5.212564 2.672836 4.148587 7.062532 6.560797 8.451985 7.611828 9.290147 8.909707 4.801640 0.000000 4.432394 10.728173 2.479121 2.764195 7.301868 2.083942 2.663486 4.256944 2.154162 3.644578 1.088632 3.602606 3.440445 4.391018 4.285755 4.201445 5.511654 5.442341 5.984725 3.323415 3.876238 7.779127 7.192902 9.139224 8.131284 9.894346 9.434352 4.434660 1.782142 0.000000 4.978025 12.976304 2.858834 2.064098 8.255831 5.216578 5.751598 7.290484 3.021187 2.189080 3.878522 1.094660 4.232720 2.669146 5.022150 5.086367 6.329484 6.377626 6.908867 6.274292 6.951158 9.189254 9.135445 10.422573 10.337035 11.490235 11.440695 3.047681 4.131298 3.678414 0.000000 4.316366 12.418142 3.211220 2.072694 7.208110 5.572484 6.206809 7.373591 3.086196 2.201831 4.383589 1.092574 3.677224 3.185536 4.223381 4.507862 5.359569 5.586641 5.951752 6.376983 7.220055 8.304980 8.504226 9.445894 9.803310 10.630448 10.779981 2.381255 4.546236 4.608177 1.786693 0.000000 7.011774 11.812142 2.689454 4.406948 8.007885 5.623735 5.292594 7.197732 4.034749 2.154126 5.026975 3.514562 4.737500 1.091570 6.060452 4.510187 6.977561 5.665003 6.804899 6.767324 6.337182 8.632722 8.562598 9.655457 9.532545 10.527439 10.460621 2.487203 5.921028 4.785543 3.716584 4.103437 0.000000 6.942228 13.044698 3.359292 4.176769 8.614874 6.484491 6.476806 8.263443 4.387400 2.151236 5.554873 2.873870 5.176469 1.093420 6.299615 5.297388 7.316356 6.460924 7.385485 7.603151 7.592343 9.458736 9.545006 10.492803 10.652991 11.511509 11.573940 2.512422 6.221817 5.337554 2.883063 3.140914 1.771516 0.000000 6.706644 12.793432 2.649566 3.762007 8.799212 5.474216 5.394263 7.404780 3.787560 2.151375 4.535286 2.819413 4.957557 1.092440 6.180654 5.203214 7.341259 6.526792 7.483451 6.736912 6.630189 9.499300 9.328071 10.653710 10.352440 11.562468 11.414172 3.066446 5.276927 4.037035 2.511571 3.607914 1.773911 1.778062 0.000000 4.901885 8.345273 2.322905 3.870356 4.551812 3.386130 3.170348 4.163900 2.665532 3.017882 3.556771 4.104656 2.133201 3.943149 3.365324 1.081711 3.852914 2.141514 3.376810 3.969192 3.661710 5.028186 4.890615 6.150326 5.925941 7.004047 6.895336 2.674849 4.406118 4.079772 4.953590 4.619631 3.679251 4.738856 4.561147 0.000000 2.804196 7.855759 5.845046 5.124578 2.583471 5.063681 5.943589 4.952276 4.744505 6.256014 5.203806 6.102299 3.418995 7.737703 2.158638 3.852914 1.081428 3.391351 2.141039 4.389972 5.829800 3.637189 4.046011 4.738440 5.370199 5.907706 6.161961 5.804525 4.972308 6.284476 7.066600 6.030662 8.001516 8.235762 8.285911 4.933902 0.000000 5.620223 6.372466 4.740528 5.768446 2.662463 4.831796 4.662972 4.484225 4.670387 5.248774 5.408817 6.156200 3.420980 6.229670 3.861681 2.154874 3.393242 1.082553 2.147602 4.715546 4.426286 2.891077 3.142664 3.786354 4.163434 4.672412 4.818149 4.572795 6.014649 6.175773 7.142320 6.385151 5.883735 6.851360 6.973861 2.483732 4.279578 0.000000 3.222997 8.061721 4.775056 4.492312 5.020839 2.139050 3.240007 2.148445 3.668362 5.904999 2.845967 5.823157 3.319973 7.167176 3.024651 3.977169 3.481068 4.343106 4.099200 1.079101 3.154863 5.262330 4.519078 6.625851 5.429547 7.275650 6.752803 6.069270 2.579884 3.757343 6.419524 6.389149 7.395884 8.032017 7.254985 4.601210 3.838362 5.165468 0.000000 6.733338 6.778169 5.065563 6.466891 6.086476 3.132325 2.100407 2.154798 5.076464 6.407061 4.469799 7.224750 4.894591 7.050902 5.608125 4.352020 5.834716 4.626338 5.364828 3.137249 1.079202 5.659080 4.542434 6.730277 4.742265 6.868650 5.972885 6.542818 5.198261 4.749575 7.751935 8.038192 6.675670 8.091468 7.139325 4.112957 6.625504 4.636646 4.167087 0.000000 5.236080 4.871147 5.959295 6.473997 2.726441 4.197623 4.329756 2.669981 5.329462 6.928751 5.268069 7.428792 4.157461 8.109902 3.956560 3.659214 3.254752 2.888924 2.611953 3.257290 3.469241 2.167935 1.082997 3.412448 2.140653 3.881015 3.384204 6.597094 5.528894 6.175218 8.309912 7.810485 7.947896 8.916600 8.562479 4.299892 3.675780 3.088223 3.471491 3.808910 0.000000 7.547129 4.888585 8.616286 8.987795 2.551280 8.041235 8.154620 6.932610 8.147461 9.001977 8.735647 9.565184 6.637386 10.142301 6.191124 5.872098 4.896875 4.491882 3.866518 7.312753 7.490955 2.140895 3.396502 1.082888 3.872404 2.158631 3.393326 8.199080 8.973055 9.701364 10.632819 9.503985 9.899200 10.609875 10.942516 6.545715 4.894449 4.152053 7.310770 7.628842 4.298716 0.000000 7.596562 2.871935 7.952970 8.754633 4.583264 5.914074 5.668956 3.854883 7.507716 9.031223 7.222756 9.684652 6.487678 10.041575 6.402554 5.813278 5.677001 5.000856 4.905205 4.949058 4.441439 3.388275 2.147283 3.872035 1.082350 3.401844 2.151691 8.731779 7.544874 7.975242 10.508367 10.150179 9.707656 10.912665 10.440300 6.189550 5.958851 4.767151 5.299504 4.227220 2.457868 4.954735 0.000000 9.366554 2.865350 10.121125 10.773656 4.510618 9.070944 8.949598 7.476932 9.736440 10.731140 10.055069 11.433882 8.323238 11.769638 8.005562 7.432704 6.781232 6.094959 5.701086 8.219848 7.995114 3.393656 3.880440 2.152414 3.399596 1.082334 2.150341 10.025642 10.357188 10.953350 12.453879 11.534615 11.384320 12.362324 12.490577 7.938537 6.806281 5.540005 8.349662 7.849369 4.963276 2.497700 4.292617 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271721 0.0864859 0.0820139 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349915450 -2044.94349915443 0.000000000075 -2044.94349915 2 2.038244198515e+03 -1.040691281160e+04 3.524293972336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604916802 LenY= 6604369942 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 4.4573 278.16 0.0150 0.000 105 106 0.68550 -2044.77969725 2 Singlet-A 4.6069 269.13 0.1349 0.000 105 107 0.69312 3 Singlet-A 4.9212 251.94 0.0135 0.000 102 107 -0.14007 103 109 0.11826 105 108 0.62574 4 Singlet-A 5.1157 242.36 0.0063 0.000 102 106 -0.19469 102 107 -0.15188 103 106 0.25656 103 107 0.14070 104 106 -0.36550 104 107 0.37998 105 106 0.10890 105 108 -0.17772 5 Singlet-A 5.3602 231.30 0.0703 0.000 103 106 -0.10618 104 106 -0.19583 104 107 -0.22805 105 109 0.59351 6 Singlet-A 5.4326 228.22 0.0103 0.000 101 106 0.14572 102 106 0.15405 104 106 -0.36650 104 107 -0.24568 105 109 -0.24371 105 110 0.41228 7 Singlet-A 5.4927 225.73 0.0642 0.000 101 106 -0.25527 102 106 -0.35616 103 106 -0.14010 104 106 0.19836 105 110 0.46039 8 Singlet-A 5.5885 221.86 0.1519 0.000 100 106 0.11705 101 106 0.36157 102 107 0.19516 103 106 0.32950 103 108 -0.11850 104 106 0.26016 105 109 0.13903 105 110 0.23603 9 Singlet-A 5.6201 220.61 0.0080 0.000 101 106 -0.18361 101 107 0.42637 102 106 -0.11149 102 107 0.18885 103 107 0.21708 104 107 -0.15964 105 111 -0.21775 105 112 -0.16855 105 113 -0.22098 10 Singlet-A 5.6298 220.23 0.0045 0.000 101 106 -0.15788 101 107 0.24820 102 107 0.13887 103 107 0.17160 105 111 0.33981 105 112 0.24461 105 113 0.36240 105 114 0.10598 105 115 0.11741 PT88787.400S Fri Aug 27 07:03:21 2021 GINC-COPERNICIO PAULAPLA 27-Aug-2021 0 Electronic spectrum difenoconazole_RS CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=5.291e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9935178261 1.0020694662 3.0043632508 0 -6.5980473337 -1.8545357257 -1.227791458 0 3.6346111048 -0.0663446958 -1.1323660214 0 4.1521288448 0.7391401014 0.9141919024 0 -2.2439998837 1.8044409977 0.3851173659 0 1.9290321987 -2.1547573072 0.4708799785 0 1.7192077011 -2.6825996067 -0.7639122074 0 -0.1748415459 -2.782213243 0.4747765076 0 3.1689320363 0.000235917 0.195453901 0 4.2957273273 1.1853402525 -1.3861811212 0 3.1435955367 -1.4285674967 0.7904301755 0 4.9443898113 1.4765735673 -0.0259317778 0 1.7743557381 0.6420186592 0.2636836494 0 5.2490870388 1.0233224067 -2.55037337 0 1.1611309381 1.0584645041 1.4503743904 0 0.9918795776 0.6480382347 -0.8977962882 0 -0.173191684 1.4565112499 1.4836582952 0 -0.3383286963 1.0392428487 -0.8897076802 0 -0.921048582 1.4245342355 0.3144100476 0 0.7824497197 -2.2157675247 1.1864088542 0 0.4511331685 -3.050350426 -0.7078142216 0 -3.2126726838 0.8986377777 -0.0167452062 0 -3.0217952438 -0.4827067863 0.0202240277 0 -4.4343037889 1.4384147292 -0.4130428889 0 -4.0653900253 -1.3261683946 -0.3548148841 0 -5.4768345979 0.594362134 -0.7811830868 0 -5.2827702293 -0.7842329421 -0.7523623744 0 3.5377316065 1.9477065414 -1.6098479828 0 3.2130166366 -1.341365124 1.8732987696 0 4.0041488075 -1.9741087271 0.4070874763 0 5.9741406796 1.1077265131 0.0170210597 0 4.9251048326 2.5377595095 0.2333575732 0 4.7032306816 0.7595565192 -3.45811412 0 5.7859932354 1.9585201546 -2.7312157754 0 5.9747064903 0.2347894782 -2.3379671988 0 1.4440335977 0.2957067015 -1.8151386256 0 -0.643005146 1.7513249525 2.4120155107 0 -0.9343561591 1.0110370103 -1.79296713 0 0.701579923 -1.8371909411 2.1936818075 0 -0.0379876682 -3.5311589287 -1.5410370718 0 -2.0793486374 -0.9164837696 0.3308917364 0 -4.5558438391 2.5143628965 -0.4275442563 0 -3.9258105204 -2.3991327857 -0.3274731042 0 -6.4298215864 1.0026439753 -1.0919381233 Gaussian 16 27-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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF152 #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 CONF152 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 2799.4874457513 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 -0.0563041527 0.000000 9.994314 0.000000 4.576814 10.388168 0.000000 3.016214 11.264170 2.259431 0.000000 5.045870 5.911625 6.353004 6.505786 0.000000 4.048241 8.699811 3.137015 3.676048 5.752982 0.000000 5.277493 8.371237 3.263329 4.521442 6.095967 1.359175 0.000000 5.041963 6.709463 4.946795 5.596042 5.032579 2.195450 2.265325 0.000000 3.205502 10.042893 1.408686 1.424514 5.708849 2.501441 3.196825 4.358998 0.000000 4.960911 11.311068 1.438128 2.347644 6.803588 4.495128 4.688990 6.260242 2.275019 0.000000 3.483127 9.957624 2.407051 2.394037 6.296253 1.450734 2.453051 3.597780 1.547940 3.591317 0.000000 4.256229 12.073467 2.306581 1.433638 7.207594 4.746132 5.314615 6.677912 2.319663 1.534880 3.514136 0.000000 2.772903 8.863093 2.431313 2.467063 4.184872 2.808703 3.480242 3.945795 1.536679 3.061791 2.537638 3.290817 0.000000 6.438500 12.263192 2.409284 3.645173 8.085394 5.500084 5.420826 7.283724 3.593511 1.513436 4.648207 2.582844 4.487546 0.000000 1.763783 8.709936 3.748846 3.055410 3.645020 3.445849 4.382930 4.181796 2.593441 4.229402 3.248233 4.082566 1.399181 5.720018 0.000000 4.044189 7.998673 2.747616 3.644006 3.667976 3.256869 3.411756 3.874509 2.520794 3.382695 3.433989 4.131459 1.400479 4.582103 2.389770 0.000000 2.685832 7.719700 4.864364 4.421234 2.369830 4.299573 5.075922 4.357136 3.866523 5.317965 4.450317 5.335626 2.438171 6.772161 1.392827 2.771704 0.000000 4.539017 6.904515 4.131036 4.848538 2.417083 4.146536 4.254573 4.061043 3.815493 4.662865 4.586583 5.370706 2.439577 5.829003 2.779340 1.386564 2.415419 0.000000 3.988612 6.734909 5.006987 5.154283 1.378234 4.578075 5.000228 4.275426 4.332519 5.492174 4.988799 5.875535 2.807153 6.814582 2.399978 2.394094 1.388328 1.392089 0.000000 3.889231 7.773711 4.258117 4.490024 5.095443 1.352906 2.213414 1.320488 3.404109 5.525294 2.520217 5.694286 3.162632 6.663790 3.306610 3.548120 3.806211 4.020136 4.112674 0.000000 5.708005 7.168772 4.383956 5.539721 5.659262 2.091792 1.321515 1.364647 4.184304 5.760396 3.481992 6.414621 4.040831 6.558216 4.695129 3.742536 5.050162 4.169066 4.790868 2.096278 0.000000 6.020151 4.528505 7.004363 7.425119 1.385749 5.999844 6.140600 4.797778 6.448026 7.637645 6.816859 8.177516 5.001494 8.833810 4.616074 4.303175 3.435241 3.007272 2.374399 5.206544 5.430981 0.000000 6.021878 4.028528 6.768276 7.331935 2.443186 5.244953 5.285027 3.687749 6.212008 7.635869 6.284896 8.203720 4.932276 8.791108 4.681603 4.269769 3.743895 3.216411 2.852587 4.340019 4.379962 1.394960 0.000000 7.292870 4.023571 8.239485 8.716499 2.359760 7.360995 7.414282 6.061761 7.761947 8.787746 8.191001 9.386757 6.296003 9.925147 5.909786 5.504829 4.664213 4.142893 3.587805 6.567025 6.641039 1.393124 2.423553 0.000000 7.308566 2.730497 7.841030 8.567584 3.696712 6.107490 5.955572 4.236113 7.375470 8.790886 7.300106 9.441380 6.193459 9.853937 6.021769 5.456033 5.125670 4.446602 4.230970 5.164137 4.847308 2.406487 1.393259 2.789697 0.000000 8.384674 2.730142 9.142117 9.778149 3.643593 7.998261 7.907073 6.410135 8.721014 9.809090 8.992999 10.485734 7.326239 10.879312 7.018392 6.469988 5.831075 5.158870 4.758644 7.137709 6.959175 2.409020 2.798133 1.390979 2.421240 0.000000 8.381422 1.761117 8.954298 9.701309 4.150809 7.442093 7.254766 5.620385 8.540786 9.799416 8.590635 10.499226 7.271146 10.836056 7.054888 6.437685 6.010700 5.271758 5.004125 6.526486 6.165624 2.767398 2.408281 2.403164 1.390594 1.392486 0.000000 4.956790 10.832222 2.072143 2.865117 6.117911 4.873146 5.046025 6.364040 2.681002 1.098083 4.161238 2.170125 2.885210 2.160512 3.975417 2.945763 4.856131 4.045708 4.884383 5.722338 5.943175 7.014733 7.182718 8.077442 8.372623 9.153176 9.273620 0.000000 2.873703 10.302285 3.292027 2.475948 6.472234 2.068091 3.314401 3.938209 2.148721 4.263885 1.088590 3.813857 2.931624 5.413521 3.185637 4.070644 4.409800 5.090536 5.212564 2.672836 4.148587 7.062532 6.560797 8.451985 7.611828 9.290147 8.909707 4.801640 0.000000 4.432394 10.728173 2.479121 2.764195 7.301868 2.083942 2.663486 4.256944 2.154162 3.644578 1.088632 3.602606 3.440445 4.391018 4.285755 4.201445 5.511654 5.442341 5.984725 3.323415 3.876238 7.779127 7.192902 9.139224 8.131284 9.894346 9.434352 4.434660 1.782142 0.000000 4.978025 12.976304 2.858834 2.064098 8.255831 5.216578 5.751598 7.290484 3.021187 2.189080 3.878522 1.094660 4.232720 2.669146 5.022150 5.086367 6.329484 6.377626 6.908867 6.274292 6.951158 9.189254 9.135445 10.422573 10.337035 11.490235 11.440695 3.047681 4.131298 3.678414 0.000000 4.316366 12.418142 3.211220 2.072694 7.208110 5.572484 6.206809 7.373591 3.086196 2.201831 4.383589 1.092574 3.677224 3.185536 4.223381 4.507862 5.359569 5.586641 5.951752 6.376983 7.220055 8.304980 8.504226 9.445894 9.803310 10.630448 10.779981 2.381255 4.546236 4.608177 1.786693 0.000000 7.011774 11.812142 2.689454 4.406948 8.007885 5.623735 5.292594 7.197732 4.034749 2.154126 5.026975 3.514562 4.737500 1.091570 6.060452 4.510187 6.977561 5.665003 6.804899 6.767324 6.337182 8.632722 8.562598 9.655457 9.532545 10.527439 10.460621 2.487203 5.921028 4.785543 3.716584 4.103437 0.000000 6.942228 13.044698 3.359292 4.176769 8.614874 6.484491 6.476806 8.263443 4.387400 2.151236 5.554873 2.873870 5.176469 1.093420 6.299615 5.297388 7.316356 6.460924 7.385485 7.603151 7.592343 9.458736 9.545006 10.492803 10.652991 11.511509 11.573940 2.512422 6.221817 5.337554 2.883063 3.140914 1.771516 0.000000 6.706644 12.793432 2.649566 3.762007 8.799212 5.474216 5.394263 7.404780 3.787560 2.151375 4.535286 2.819413 4.957557 1.092440 6.180654 5.203214 7.341259 6.526792 7.483451 6.736912 6.630189 9.499300 9.328071 10.653710 10.352440 11.562468 11.414172 3.066446 5.276927 4.037035 2.511571 3.607914 1.773911 1.778062 0.000000 4.901885 8.345273 2.322905 3.870356 4.551812 3.386130 3.170348 4.163900 2.665532 3.017882 3.556771 4.104656 2.133201 3.943149 3.365324 1.081711 3.852914 2.141514 3.376810 3.969192 3.661710 5.028186 4.890615 6.150326 5.925941 7.004047 6.895336 2.674849 4.406118 4.079772 4.953590 4.619631 3.679251 4.738856 4.561147 0.000000 2.804196 7.855759 5.845046 5.124578 2.583471 5.063681 5.943589 4.952276 4.744505 6.256014 5.203806 6.102299 3.418995 7.737703 2.158638 3.852914 1.081428 3.391351 2.141039 4.389972 5.829800 3.637189 4.046011 4.738440 5.370199 5.907706 6.161961 5.804525 4.972308 6.284476 7.066600 6.030662 8.001516 8.235762 8.285911 4.933902 0.000000 5.620223 6.372466 4.740528 5.768446 2.662463 4.831796 4.662972 4.484225 4.670387 5.248774 5.408817 6.156200 3.420980 6.229670 3.861681 2.154874 3.393242 1.082553 2.147602 4.715546 4.426286 2.891077 3.142664 3.786354 4.163434 4.672412 4.818149 4.572795 6.014649 6.175773 7.142320 6.385151 5.883735 6.851360 6.973861 2.483732 4.279578 0.000000 3.222997 8.061721 4.775056 4.492312 5.020839 2.139050 3.240007 2.148445 3.668362 5.904999 2.845967 5.823157 3.319973 7.167176 3.024651 3.977169 3.481068 4.343106 4.099200 1.079101 3.154863 5.262330 4.519078 6.625851 5.429547 7.275650 6.752803 6.069270 2.579884 3.757343 6.419524 6.389149 7.395884 8.032017 7.254985 4.601210 3.838362 5.165468 0.000000 6.733338 6.778169 5.065563 6.466891 6.086476 3.132325 2.100407 2.154798 5.076464 6.407061 4.469799 7.224750 4.894591 7.050902 5.608125 4.352020 5.834716 4.626338 5.364828 3.137249 1.079202 5.659080 4.542434 6.730277 4.742265 6.868650 5.972885 6.542818 5.198261 4.749575 7.751935 8.038192 6.675670 8.091468 7.139325 4.112957 6.625504 4.636646 4.167087 0.000000 5.236080 4.871147 5.959295 6.473997 2.726441 4.197623 4.329756 2.669981 5.329462 6.928751 5.268069 7.428792 4.157461 8.109902 3.956560 3.659214 3.254752 2.888924 2.611953 3.257290 3.469241 2.167935 1.082997 3.412448 2.140653 3.881015 3.384204 6.597094 5.528894 6.175218 8.309912 7.810485 7.947896 8.916600 8.562479 4.299892 3.675780 3.088223 3.471491 3.808910 0.000000 7.547129 4.888585 8.616286 8.987795 2.551280 8.041235 8.154620 6.932610 8.147461 9.001977 8.735647 9.565184 6.637386 10.142301 6.191124 5.872098 4.896875 4.491882 3.866518 7.312753 7.490955 2.140895 3.396502 1.082888 3.872404 2.158631 3.393326 8.199080 8.973055 9.701364 10.632819 9.503985 9.899200 10.609875 10.942516 6.545715 4.894449 4.152053 7.310770 7.628842 4.298716 0.000000 7.596562 2.871935 7.952970 8.754633 4.583264 5.914074 5.668956 3.854883 7.507716 9.031223 7.222756 9.684652 6.487678 10.041575 6.402554 5.813278 5.677001 5.000856 4.905205 4.949058 4.441439 3.388275 2.147283 3.872035 1.082350 3.401844 2.151691 8.731779 7.544874 7.975242 10.508367 10.150179 9.707656 10.912665 10.440300 6.189550 5.958851 4.767151 5.299504 4.227220 2.457868 4.954735 0.000000 9.366554 2.865350 10.121125 10.773656 4.510618 9.070944 8.949598 7.476932 9.736440 10.731140 10.055069 11.433882 8.323238 11.769638 8.005562 7.432704 6.781232 6.094959 5.701086 8.219848 7.995114 3.393656 3.880440 2.152414 3.399596 1.082334 2.150341 10.025642 10.357188 10.953350 12.453879 11.534615 11.384320 12.362324 12.490577 7.938537 6.806281 5.540005 8.349662 7.849369 4.963276 2.497700 4.292617 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271721 0.0864859 0.0820139 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= 8.24D-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= 1352 1352 1352 1352 1352 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94822333725 -2045.03354975502 -0.085326417766 -2045.03326334770 0.000286407318 -2045.03415604406 -0.000892696358 -2045.03420050406 -0.000044460005 -2045.03421506661 -0.000014562544 -2045.03421670063 -0.000001634021 -2045.03421679635 -0.000000095728 -2045.03421681797 -0.000000021619 -2045.03421681923 -0.000000001260 -2045.03421681959 -0.000000000359 -2045.03421681968 -0.000000000089 -2045.03421682 12 2.037831345781e+03 -1.040707821347e+04 3.524781509272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602163334 LenY= 6600246494 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. PT82661.400S Fri Aug 27 08:29:33 2021 GINC-COPERNICIO PAULAPLA 27-Aug-2021 0 Single Point difenoconazole_RS CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342168 RMSD=6.286e-09 Dipole=1.576515,1.1302704,-0.3453586 Quadrupole=1.4043588,-2.161186,0.7568272,-1.4358226,-2.9399484,-5.2354706 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9935178261 1.0020694662 3.0043632508 0 -6.5980473337 -1.8545357257 -1.227791458 0 3.6346111048 -0.0663446958 -1.1323660214 0 4.1521288448 0.7391401014 0.9141919024 0 -2.2439998837 1.8044409977 0.3851173659 0 1.9290321987 -2.1547573072 0.4708799785 0 1.7192077011 -2.6825996067 -0.7639122074 0 -0.1748415459 -2.782213243 0.4747765076 0 3.1689320363 0.000235917 0.195453901 0 4.2957273273 1.1853402525 -1.3861811212 0 3.1435955367 -1.4285674967 0.7904301755 0 4.9443898113 1.4765735673 -0.0259317778 0 1.7743557381 0.6420186592 0.2636836494 0 5.2490870388 1.0233224067 -2.55037337 0 1.1611309381 1.0584645041 1.4503743904 0 0.9918795776 0.6480382347 -0.8977962882 0 -0.173191684 1.4565112499 1.4836582952 0 -0.3383286963 1.0392428487 -0.8897076802 0 -0.921048582 1.4245342355 0.3144100476 0 0.7824497197 -2.2157675247 1.1864088542 0 0.4511331685 -3.050350426 -0.7078142216 0 -3.2126726838 0.8986377777 -0.0167452062 0 -3.0217952438 -0.4827067863 0.0202240277 0 -4.4343037889 1.4384147292 -0.4130428889 0 -4.0653900253 -1.3261683946 -0.3548148841 0 -5.4768345979 0.594362134 -0.7811830868 0 -5.2827702293 -0.7842329421 -0.7523623744 0 3.5377316065 1.9477065414 -1.6098479828 0 3.2130166366 -1.341365124 1.8732987696 0 4.0041488075 -1.9741087271 0.4070874763 0 5.9741406796 1.1077265131 0.0170210597 0 4.9251048326 2.5377595095 0.2333575732 0 4.7032306816 0.7595565192 -3.45811412 0 5.7859932354 1.9585201546 -2.7312157754 0 5.9747064903 0.2347894782 -2.3379671988 0 1.4440335977 0.2957067015 -1.8151386256 0 -0.643005146 1.7513249525 2.4120155107 0 -0.9343561591 1.0110370103 -1.79296713 0 0.701579923 -1.8371909411 2.1936818075 0 -0.0379876682 -3.5311589287 -1.5410370718 0 -2.0793486374 -0.9164837696 0.3308917364 0 -4.5558438391 2.5143628965 -0.4275442563 0 -3.9258105204 -2.3991327857 -0.3274731042 0 -6.4298215864 1.0026439753 -1.0919381233