Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF1 gas EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3527,2.7365,.6363;-5.4363,-.6714,-.0196;3.4055,-.5122,-1.7887;1.243,-1.182,.1359;1.9153,-2.2893,-.2134;.7332,-2.6589,1.6488;3.6686,.8876,.2274;2.7854,.4388,-.9695;2.9165,1.9337,1.0506;4.9262,1.5324,-.364;4.1002,-.2671,1.1341;1.379,.0207,-.5941;.3068,.7487,-.8996;-1.096,.385,-.6609;.5439,-1.4267,1.2592;-1.9617,1.2468,.0083;-1.6221,-.817,-1.1326;1.5762,-3.1468,.717;-3.296,.9358,.2124;-2.9486,-1.1538,-.9391;-3.7791,-.2701,-.2664;2.6572,1.3324,-1.5912;3.568,2.3481,1.8216;2.5739,2.7673,.4325;2.0409,1.5203,1.5541;5.5877,1.8783,.4322;4.6792,2.3973,-.9839;5.4834,.829,-.9815;4.8198,.0972,1.8697;4.5936,-1.062,.5744;3.2763,-.706,1.6972;.4869,1.7067,-1.3735;3.2525,-1.3913,-1.4156;-.0638,-.6823,1.7491;-.9748,-1.4966,-1.6713;1.9512,-4.1579,.7239;-3.9442,1.6213,.7393;-3.3366,-2.0902,-1.3139; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508848/Gau-82030.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508848/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF1/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diniconazole_Z CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7275 1.7229 1.4 0.9672 1.3417 1.4135 1.3455 1.3099 1.3061 1.348 1.5538 1.5289 1.532 1.5302 1.5144 1.0961 1.0912 1.0928 1.0914 1.0914 1.0924 1.0893 1.0916 1.0903 1.0902 1.3315 1.4687 1.0838 1.3928 1.3943 1.0786 1.3852 1.3822 1.0822 1.0784 1.3845 1.0806 1.3868 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.7609 121.2995 109.1247 129.4898 103.042 103.058 109.4373 106.9074 113.5024 108.887 109.6348 108.3461 113.2744 111.6471 105.8843 114.6247 105.5393 104.8962 110.2748 111.8135 112.5747 107.2886 107.2685 107.3617 110.4461 111.5091 111.5304 107.4561 107.9527 107.7741 109.4744 111.941 113.3705 106.9136 106.529 108.2768 116.892 120.4096 122.6824 126.6149 116.7254 116.6597 121.2282 121.2576 117.4834 110.1997 123.1226 126.6714 119.2873 118.6593 122.0398 121.6562 118.9527 119.3887 114.574 121.8933 123.5326 118.7336 120.4828 120.7831 119.1635 120.4712 120.3635 119.2744 119.8037 120.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 85.2737 -45.9281 -159.537 177.346 0.4162 -45.1957 136.219 131.0446 -47.5406 -0.3433 178.7948 -176.9436 2.1944 -0.3693 179.7293 0.1092 -178.9907 0.1715 -179.9289 179.338 -50.9524 63.9433 61.5605 -168.7299 -53.8342 -57.8405 71.8692 -173.2351 -173.0706 -53.789 67.1741 -56.5396 62.7421 -176.2948 61.837 -178.8814 -57.9183 179.5222 60.1139 -60.4305 61.3844 -58.0239 -178.5683 -57.7996 -177.2078 62.2477 172.5444 54.1768 -68.6695 -64.7429 176.8895 54.0432 53.9686 -64.399 172.7547 61.1513 -120.2984 -69.357 109.1933 175.3735 -6.0762 -5.9543 174.1122 175.5449 -4.3887 127.6611 -54.4074 -52.4053 125.5262 -3.0473 178.3103 178.9459 0.3034 -178.5033 0.9187 -0.4971 178.925 -178.6926 1.0493 -0.042 179.6999 0.4252 179.9302 -178.9944 0.5106 179.9726 -0.0414 0.2315 -179.7825 179.8398 -0.1462 0.3342 -179.6518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1980.1652767481 38 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= 580 RedAO= T EigKep= 1.16D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.04D-07 NBFU= 577 Berny optimization. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00361 0.00375 0.00495 0.00640 0.01021 0.01480 0.01832 0.01901 0.02068 0.02111 0.02188 0.02231 0.02244 0.02269 0.02277 0.02287 0.02290 0.02300 0.02578 0.02612 0.02658 0.02882 0.03945 0.04422 0.04820 0.05092 0.05271 0.05346 0.05407 0.05519 0.05589 0.05599 0.05682 0.05823 0.07064 0.08551 0.14401 0.14979 0.15217 0.15640 0.15935 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16027 0.16057 0.16116 0.16148 0.16591 0.17962 0.19462 0.21838 0.22363 0.23309 0.24021 0.24381 0.24746 0.24986 0.25266 0.26328 0.26975 0.28258 0.29052 0.29524 0.29755 0.30773 0.31480 0.32987 0.34114 0.34496 0.34538 0.34637 0.34658 0.34671 0.34713 0.34800 0.34926 0.34932 0.35527 0.35710 0.35747 0.35881 0.35919 0.36027 0.36157 0.37160 0.41927 0.43163 0.43787 0.44007 0.46841 0.47275 0.47867 0.48146 0.49530 0.50782 0.52822 0.54277 0.56825 0.59452 0.61437 0.69640 -8.64043692e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.32446 3.31315 2.69252 1.83355 2.57997 2.69873 2.56276 2.49788 2.49070 2.57274 2.95708 2.90628 2.91197 2.90794 2.87038 2.06708 2.06630 2.06878 2.06595 2.06690 2.06894 2.06237 2.06686 2.06305 2.06229 2.52863 2.78356 2.04948 2.64927 2.65376 2.03725 2.62970 2.62191 2.04702 2.03908 2.62608 2.04286 2.63240 2.04442 1.89192 2.11999 1.90181 2.25920 1.79431 1.79998 1.90888 1.86036 1.96781 1.90908 1.91914 1.89709 1.96214 1.93868 1.83765 2.01428 1.85300 1.84262 1.92226 1.94461 1.95428 1.88019 1.88031 1.87930 1.92567 1.93996 1.93215 1.88217 1.89558 1.88677 1.91103 1.93973 1.96604 1.87999 1.87149 1.89240 2.03017 2.10222 2.15049 2.21986 2.03644 2.02686 2.12253 2.11649 2.04341 1.92647 2.13918 2.21753 2.09235 2.05684 2.13380 2.12766 2.07141 2.08407 2.00216 2.12506 2.15597 2.06978 2.10359 2.10981 2.07687 2.10810 2.09820 2.07930 2.08908 2.11481 1.54005 -0.74694 -2.73326 3.08515 0.00830 -0.84414 2.32320 2.21814 -0.89770 -0.00874 3.13191 -3.07882 0.06183 -0.00548 3.13565 0.00503 -3.13556 0.00044 -3.14068 3.14057 -0.89445 1.14001 1.07843 -2.95659 -0.92213 -1.00168 1.24648 -3.00224 -3.02120 -0.93579 1.17016 -0.98975 1.09566 -3.08158 1.09229 -3.10549 -0.99954 -3.12653 1.06953 -1.02767 1.09465 -0.99248 -3.08967 -1.00096 -3.08809 1.09790 3.02044 0.94562 -1.18201 -1.12757 3.08081 0.95317 0.96178 -1.11303 3.04252 1.08292 -2.08520 -1.17675 1.93831 3.06612 -0.10200 -0.11458 3.01737 3.05460 -0.09663 2.35788 -0.82671 -0.77412 2.32448 -0.05296 3.11026 3.12991 0.00995 -3.11084 0.02062 -0.01037 3.12109 -3.12380 0.01295 -0.00342 3.13334 0.00430 3.13950 -3.12709 0.00811 3.14035 -0.00316 0.00361 -3.13990 -3.14079 0.00273 0.00715 -3.13251 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 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0.00014 0.00005 -0.00006 0.00003 0.00005 -0.00006 0.00003 0.00005 -0.00012 -0.00004 -0.00001 -0.00020 -0.00020 -0.00023 -0.00019 -0.00020 -0.00022 -0.00010 -0.00010 -0.00013 -0.00004 -0.00003 -0.00001 0.00002 0.00003 0.00005 -0.00005 -0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00014 -0.00015 -0.00008 -0.00007 -0.00008 -0.00001 0.00028 0.00012 0.00018 0.00003 0.00014 -0.00002 -0.00034 -0.00036 -0.00017 -0.00019 0.00007 0.00001 0.00009 0.00003 -0.00001 0.00002 0.00005 0.00007 0.00001 0.00001 -0.00004 -0.00004 -0.00003 -0.00002 -0.00006 -0.00005 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00003 0.00005 0.00007 0.00007 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00003 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00004 -0.00003 -0.00000 -0.00000 -0.00002 -0.00010 0.00003 -0.00004 0.00005 0.00001 0.00006 0.00004 0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00000 -0.00004 -0.00006 0.00002 0.00005 0.00003 -0.00004 0.00000 -0.00004 0.00002 0.00006 0.00001 -0.00002 -0.00004 -0.00005 0.00004 0.00007 -0.00000 -0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00003 -0.00000 -0.00003 -0.00002 0.00005 -0.00032 -0.00036 -0.00035 -0.00002 -0.00021 -0.00031 -0.00010 -0.00007 0.00014 0.00040 0.00000 0.00019 -0.00021 -0.00004 0.00012 -0.00040 0.00003 0.00027 0.00011 0.00007 0.00016 0.00012 0.00006 0.00014 0.00010 -0.00001 0.00008 0.00004 -0.00026 -0.00026 -0.00029 -0.00026 -0.00026 -0.00029 -0.00015 -0.00015 -0.00018 -0.00014 -0.00013 -0.00011 -0.00005 -0.00005 -0.00003 -0.00013 -0.00012 -0.00010 -0.00005 -0.00008 -0.00001 -0.00020 -0.00023 -0.00016 -0.00010 -0.00012 -0.00006 0.00015 -0.00007 0.00007 -0.00016 0.00011 -0.00011 -0.00029 -0.00030 -0.00006 -0.00007 -0.00021 -0.00022 -0.00020 -0.00020 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 3.32453 3.31321 2.69254 1.83357 2.57998 2.69875 2.56277 2.49789 2.49069 2.57271 2.95712 2.90629 2.91199 2.90794 2.87038 2.06707 2.06629 2.06877 2.06595 2.06689 2.06892 2.06235 2.06684 2.06304 2.06229 2.52861 2.78359 2.04947 2.64927 2.65374 2.03725 2.62967 2.62191 2.04702 2.03907 2.62606 2.04286 2.63238 2.04441 1.89187 2.12003 1.90178 2.25919 1.79431 1.79996 1.90878 1.86038 1.96777 1.90912 1.91915 1.89715 1.96218 1.93874 1.83761 2.01425 1.85298 1.84262 1.92226 1.94458 1.95422 1.88020 1.88036 1.87934 1.92563 1.93996 1.93211 1.88218 1.89565 1.88678 1.91101 1.93970 1.96599 1.88003 1.87155 1.89240 2.03016 2.10222 2.15049 2.21988 2.03642 2.02684 2.12254 2.11650 2.04339 1.92650 2.13911 2.21757 2.09234 2.05682 2.13384 2.12767 2.07138 2.08409 2.00218 2.12503 2.15598 2.06973 2.10362 2.10983 2.07684 2.10813 2.09819 2.07927 2.08906 2.11485 1.53972 -0.74730 -2.73361 3.08513 0.00809 -0.84445 2.32310 2.21807 -0.89756 -0.00834 3.13191 -3.07863 0.06162 -0.00552 3.13577 0.00463 -3.13554 0.00072 -3.14057 3.14064 -0.89429 1.14013 1.07849 -2.95644 -0.92203 -1.00169 1.24656 -3.00221 -3.02146 -0.93605 1.16987 -0.99001 1.09540 -3.08187 1.09214 -3.10564 -0.99972 -3.12666 1.06940 -1.02778 1.09460 -0.99252 -3.08970 -1.00109 -3.08821 1.09780 3.02038 0.94555 -1.18203 -1.12777 3.08058 0.95301 0.96168 -1.11315 3.04246 1.08307 -2.08528 -1.17668 1.93816 3.06624 -0.10211 -0.11487 3.01707 3.05454 -0.09670 2.35767 -0.82692 -0.77431 2.32427 -0.05293 3.11029 3.12994 0.00998 -3.11085 0.02063 -0.01039 3.12109 -3.12382 0.01293 -0.00345 3.13331 0.00429 3.13950 -3.12712 0.00808 3.14036 -0.00316 0.00362 -3.13990 -3.14078 0.00274 0.00716 -3.13250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001338 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.288844e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7592 1.7532 1.4248 0.9703 1.3653 1.4281 1.3562 1.3218 1.318 1.3614 1.5648 1.5379 1.5409 1.5388 1.5189 1.0939 1.0934 1.0948 1.0933 1.0938 1.0948 1.0914 1.0937 1.0917 1.0913 1.3381 1.473 1.0845 1.4019 1.4043 1.0781 1.3916 1.3875 1.0832 1.079 1.3897 1.081 1.393 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3989 121.4665 108.9656 129.4424 102.8066 103.1311 109.3707 106.5905 112.7471 109.382 109.9588 108.6952 112.4225 111.0783 105.2898 115.41 106.1692 105.5746 110.1372 111.4181 111.972 107.7267 107.7338 107.6762 110.333 111.1514 110.704 107.8402 108.609 108.1041 109.4937 111.1385 112.6458 107.7152 107.2284 108.4265 116.3201 120.4484 123.2139 127.1884 116.6792 116.1303 121.6118 121.2661 117.0788 110.3788 122.5658 127.0554 119.8827 117.8483 122.2579 121.9059 118.6831 119.4084 114.7154 121.7567 123.5279 118.5894 120.5268 120.8832 118.9957 120.7855 120.2178 119.1352 119.6953 121.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 88.2382 -42.7963 -156.6043 176.7662 0.4755 -48.3658 133.1095 127.0902 -51.4345 -0.5008 179.4451 -176.4033 3.5425 -0.3142 179.6595 0.2883 -179.6545 0.0255 -179.9477 179.9413 -51.2484 65.3176 61.7897 -169.4 -52.834 -57.392 71.4183 -172.0157 -173.1018 -53.6168 67.045 -56.7083 62.7767 -176.5615 62.5838 -177.9313 -57.2695 -179.1368 61.2795 -58.8809 62.719 -56.8647 -177.0251 -57.3507 -176.9343 62.9052 173.0582 54.1803 -67.7244 -64.6049 176.5171 54.6125 55.106 -63.7719 174.3235 62.0468 -119.4734 -67.4226 111.0573 175.6758 -5.8444 -6.5651 172.8827 175.0155 -5.5367 135.0967 -47.3669 -44.3537 133.1827 -3.0341 178.2049 179.3308 0.5699 -178.2381 1.1814 -0.5943 178.8252 -178.9807 0.7419 -0.1957 179.5269 0.2461 179.8802 -179.1693 0.4648 179.9286 -0.1812 0.207 -179.9028 -179.9539 0.1565 0.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0494780852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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3.479113 2.782322 1.091721 3.582052 4.889961 6.014891 4.075676 7.082133 6.384104 3.650302 8.251254 7.647682 8.483473 3.749125 3.794347 4.337327 3.763269 3.106113 3.799596 2.602650 1.764873 0.000000 6.173772 8.957064 3.469170 2.561558 2.813144 3.126239 2.202757 2.927376 2.754619 3.476734 1.091316 3.051561 4.216115 5.109234 2.773016 5.986012 5.576397 3.086211 7.075136 6.722637 7.382816 3.912133 3.098325 3.769385 2.549944 3.712698 4.343752 3.799895 1.759055 1.770878 0.000000 2.857584 6.567911 3.721840 3.364334 4.432916 5.357735 3.708185 2.676290 3.513489 4.613357 4.864102 2.066369 1.084538 2.180158 4.126264 2.814759 3.341899 5.436898 4.158860 4.531357 4.843141 2.252967 4.564519 3.030998 3.386742 5.490534 4.324518 5.105091 5.703331 5.338037 4.816563 0.000000 6.623846 8.832747 0.970275 2.537019 2.013199 4.172667 2.877062 1.960676 4.190886 3.568321 2.932235 2.475427 3.660564 4.734965 3.801744 6.036623 4.848667 3.245635 7.153507 6.165392 7.190470 2.796886 4.997620 4.629930 4.350264 4.455301 4.117022 3.191153 3.958412 2.425151 3.177213 4.149882 0.000000 4.150510 5.860914 4.958959 2.138999 3.240953 2.147527 4.278037 4.073893 3.968027 5.816122 4.163256 2.851027 3.081164 2.945321 1.078069 3.465545 3.303859 3.156561 4.186599 4.046890 4.423948 4.755632 4.664516 4.490521 2.983509 6.299200 6.244908 6.314528 4.863562 4.764643 3.255877 3.998175 4.624582 0.000000 4.886482 4.865178 4.469056 2.732569 3.149074 3.754677 5.505907 4.264727 5.831582 6.740581 5.797227 2.946570 2.706493 2.146094 3.177670 3.376257 1.083234 3.676601 3.868085 2.138788 3.377311 4.647483 6.863124 5.950435 5.292308 7.640643 6.925919 6.839613 6.843653 5.866562 5.294079 3.600495 4.119958 3.553234 0.000000 7.895449 8.253887 4.694108 3.140615 2.100687 2.154216 5.379501 5.011531 6.202160 6.540772 4.453222 4.459268 5.459317 5.678310 3.139934 6.835842 5.155460 1.079035 7.448935 5.918683 7.028511 6.042216 6.810771 6.988693 5.750874 7.062351 7.342003 6.358214 5.228351 4.068925 3.794389 6.439312 3.759831 4.168718 4.430613 0.000000 2.832180 2.862528 8.115111 6.055174 7.223452 6.648340 7.816442 7.110210 7.070387 9.073857 8.461535 5.787808 4.661613 3.422125 5.681817 2.152527 3.865953 7.467220 1.081036 3.405591 2.154532 7.052658 7.860575 6.779526 6.273287 9.727608 8.925676 9.699083 9.187918 9.100353 7.845080 4.881750 8.127685 4.923813 4.949115 8.418005 0.000000 5.617295 2.867014 6.939986 4.833238 5.264723 5.002450 7.765645 6.640258 7.826430 9.088405 7.973187 5.208734 4.658837 3.420758 4.680174 3.858549 2.152205 5.310125 3.401348 1.081858 2.151240 6.961199 8.804613 7.902569 7.089838 9.934735 9.242108 9.268853 8.955591 8.125721 7.288675 5.444489 6.548522 4.724005 2.473134 5.895368 4.296380 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 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0.4560106 0.1535971 0.1287418 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= 597 597 597 597 597 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.50D-07 NBFU= 577 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= 596 593 593 596 596 MxSgAt= 38 MxSgA2= 38. 1 -1.53861760e-01 -4.14298007e-01 -6.15098075e-02 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 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004008522 0.013133811 0.005803559 -0.014074966 -0.003420058 0.002117374 0.007681577 -0.006406615 -0.008793701 -0.002536769 0.010870561 -0.001583331 0.012236912 -0.006707265 -0.013452686 -0.005325018 -0.008558145 0.011850564 0.001959278 0.000900328 0.001766613 -0.006045792 0.009522752 0.003365449 -0.002545935 0.003581567 0.003300179 0.004467322 0.002046504 -0.002073977 0.001388330 -0.004169132 0.003179561 0.000856543 0.004059776 -0.003867792 -0.000711769 0.002489639 -0.003054736 0.003371385 0.000714118 -0.001760556 -0.008941758 0.011477509 0.008813454 -0.002838043 -0.004570348 -0.001906748 0.001824209 -0.004307634 -0.002716573 0.005008213 -0.016650921 0.001886877 -0.003338007 0.003437760 0.002552826 -0.000344667 -0.004899447 -0.002624303 0.006051660 0.001477177 -0.000663158 0.000631230 -0.001106056 -0.000240458 0.001357209 0.000432900 0.001041714 -0.000392961 0.000708549 -0.001335355 -0.000985857 -0.001086434 0.000113870 0.000760141 0.000551004 0.001569223 -0.000916366 0.001189779 -0.000990083 -0.000189512 -0.001746750 -0.001090391 0.001004545 0.001035479 0.001040066 -0.000140285 -0.000773506 -0.001662586 -0.002077990 -0.000414296 -0.000533368 -0.000538629 0.001039685 0.000385002 -0.001041505 -0.002571487 0.000664019 0.000260220 0.000188154 -0.000950304 0.001028331 -0.000453342 -0.000151476 0.000251169 -0.000562465 -0.000159776 -0.000331228 0.000322465 0.000308395 -0.000829740 -0.000775614 -0.000147387 0.016650921 0.004644114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1741.99927444367 -1741.99927774002 -0.000003296357 -1741.99927774235 -0.000000002323 -1741.99927778387 -0.000000041519 -1741.99927778629 -0.000000002425 -1741.99927778696 -0.000000000673 -1741.99927778690 0.000000000065 -1741.99927778707 -0.000000000176 -1741.99927778701 0.000000000062 -1741.99927778710 -0.000000000087 -1741.99927779 10 1.736325883967e+03 -8.018598090906e+03 2.579628130783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT125213.700S Tue Jul 6 15:10:43 2021 Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.440144 0.419418 -0.140327 0.183100 -0.062372 -0.068829 0.642633 -0.310032 -0.559185 -0.550497 -0.565719 -0.579986 -0.738177 0.670811 -0.147284 -0.218735 -0.440415 -0.077626 -0.540500 -0.466238 0.442031 0.139110 0.150102 0.146098 0.145446 0.139740 0.134318 0.169624 0.149378 0.163967 0.145703 0.160903 0.249759 0.167447 0.149969 0.139861 0.166912 0.149449 -0.00000 -101.57710 -101.57238 -19.12202 -14.42989 -14.36729 -14.33023 -10.26899 -10.26573 -10.26424 -10.25156 -10.24504 -10.24313 -10.22773 -10.21721 -10.21521 -10.21451 -10.21141 -10.19441 -10.16771 -10.16166 -10.15867 -9.49178 -9.48692 -7.25635 -7.25159 -7.24666 -7.24619 -7.24174 -7.24133 -1.11068 -1.03025 -0.93990 -0.93151 -0.89676 -0.88144 -0.85241 -0.82999 -0.81121 -0.77705 -0.76234 -0.69765 -0.69470 -0.69278 -0.67592 -0.65494 -0.64707 -0.62378 -0.60443 -0.56740 -0.55052 -0.53914 -0.52104 -0.51079 -0.50454 -0.48436 -0.48057 -0.47212 -0.46463 -0.46276 -0.45608 -0.44605 -0.44102 -0.43223 -0.42231 -0.40619 -0.39967 -0.39808 -0.38477 -0.38384 -0.38142 -0.37256 -0.37224 -0.35580 -0.34831 -0.34143 -0.33966 -0.33684 -0.33380 -0.32117 -0.30732 -0.30588 -0.29770 -0.28226 -0.27883 -0.25621 -0.07417 -0.05181 -0.03639 -0.02084 -0.00979 -0.00382 0.00300 0.00940 0.01185 0.01454 0.01807 0.02081 0.02556 0.03303 0.03615 0.03707 0.04434 0.04773 0.05201 0.05540 0.05812 0.06447 0.06517 0.07170 0.07380 0.07728 0.08151 0.08252 0.08706 0.09446 0.09676 0.10016 0.10259 0.10384 0.10890 0.10938 0.11446 0.11661 0.12082 0.12576 0.12894 0.13025 0.13330 0.13708 0.14060 0.14266 0.14658 0.14900 0.15176 0.15462 0.16157 0.16259 0.16656 0.16777 0.17219 0.17478 0.18031 0.18342 0.18462 0.18674 0.18913 0.19198 0.19492 0.19805 0.20031 0.20681 0.20703 0.20767 0.21074 0.21210 0.21607 0.21858 0.22241 0.22485 0.22821 0.23104 0.23472 0.23702 0.23896 0.24202 0.24712 0.24954 0.25300 0.25412 0.25655 0.26016 0.26450 0.26572 0.26806 0.27015 0.27516 0.27852 0.28188 0.28340 0.28753 0.29316 0.29777 0.29945 0.30182 0.30758 0.30844 0.31087 0.31590 0.31937 0.32847 0.33141 0.33874 0.34608 0.35084 0.35257 0.35726 0.36242 0.36508 0.37675 0.38501 0.40149 0.40368 0.41045 0.41542 0.42130 0.42531 0.43065 0.43763 0.44591 0.45100 0.45481 0.45842 0.46429 0.47289 0.48023 0.48708 0.49201 0.49949 0.50579 0.51075 0.52426 0.53320 0.53760 0.54259 0.54755 0.55507 0.56012 0.56736 0.57826 0.58490 0.58711 0.59071 0.59917 0.60167 0.60647 0.60898 0.62096 0.62623 0.63011 0.63239 0.63447 0.64020 0.65420 0.65557 0.66260 0.66920 0.67361 0.67843 0.67937 0.68358 0.68706 0.69686 0.70029 0.70364 0.71403 0.71901 0.72472 0.72743 0.73381 0.73542 0.74414 0.74710 0.75657 0.76109 0.77134 0.77291 0.77953 0.78416 0.79927 0.80702 0.82291 0.82503 0.82997 0.84159 0.84527 0.84871 0.84983 0.85417 0.86138 0.87056 0.87546 0.88027 0.88736 0.89580 0.89928 0.90938 0.91288 0.92606 0.93044 0.93292 0.94423 0.95022 0.95417 0.96066 0.96632 0.97220 0.98326 0.98759 0.99985 1.00829 1.01884 1.02130 1.03303 1.03919 1.06277 1.06806 1.07062 1.08061 1.09228 1.10476 1.11256 1.12843 1.13686 1.14481 1.16613 1.16674 1.17889 1.18174 1.20109 1.21218 1.22298 1.23177 1.23676 1.25316 1.25881 1.26860 1.28142 1.29292 1.30628 1.31300 1.32844 1.33632 1.34378 1.35891 1.39262 1.41530 1.42090 1.43150 1.45347 1.46350 1.46495 1.48843 1.49391 1.49903 1.50679 1.51713 1.52814 1.52891 1.53625 1.54410 1.55196 1.55425 1.55801 1.56583 1.57748 1.58626 1.59734 1.60452 1.60950 1.63102 1.63367 1.65044 1.65525 1.66053 1.66477 1.68223 1.68329 1.69118 1.69376 1.70645 1.72464 1.73069 1.73598 1.74619 1.75850 1.76478 1.77448 1.78626 1.79228 1.80231 1.81991 1.82749 1.83306 1.83578 1.84562 1.85560 1.86247 1.86459 1.87600 1.88991 1.89999 1.90984 1.91627 1.93098 1.94937 1.95593 1.96256 1.98457 1.99287 2.00472 2.01123 2.02313 2.02656 2.04206 2.05176 2.05847 2.07472 2.10818 2.10995 2.12473 2.13170 2.15123 2.16605 2.17471 2.20342 2.23342 2.23507 2.23632 2.24758 2.26113 2.26707 2.27569 2.29681 2.30961 2.31074 2.32693 2.33208 2.36090 2.36421 2.38864 2.39515 2.39631 2.42150 2.44130 2.44438 2.45747 2.46184 2.46912 2.48298 2.50396 2.51678 2.52641 2.52933 2.53643 2.54460 2.54788 2.55060 2.55502 2.57217 2.58106 2.58892 2.59683 2.60184 2.62270 2.62785 2.63992 2.65345 2.66277 2.67277 2.68765 2.70759 2.72201 2.72420 2.73183 2.74214 2.75211 2.76412 2.77579 2.77877 2.78570 2.79589 2.80116 2.81726 2.82654 2.83138 2.84001 2.85170 2.87075 2.87808 2.88538 2.91095 2.91988 2.93066 2.94204 2.95606 2.97658 2.99912 3.02918 3.04340 3.04905 3.07549 3.08913 3.11440 3.12282 3.12719 3.13417 3.15182 3.16201 3.17895 3.21514 3.22165 3.25930 3.27286 3.29035 3.30409 3.32490 3.33366 3.45435 3.45684 3.52854 3.54412 3.55827 3.60490 3.63867 3.67714 3.69668 3.72616 3.77562 3.77985 3.79808 3.80420 3.81558 3.82521 3.83228 3.84770 3.86042 3.89038 3.93607 3.95251 4.02424 4.04031 4.06370 4.12605 4.15347 4.19542 4.25573 4.29564 4.30418 4.39745 4.46837 4.65900 4.80804 4.81155 5.15229 5.19370 5.41734 5.43709 5.69253 9.76593 9.79786 23.47990 23.72311 23.79857 23.81886 23.85947 23.91597 23.93141 23.95296 23.97616 23.98419 23.99531 24.00334 24.05211 24.13215 24.21691 25.82354 25.88147 26.09605 26.25325 26.58571 26.70080 35.49970 35.52889 35.68852 49.97029 215.75730 215.79596 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.461562 0.431375 -0.159872 0.210464 -0.091951 -0.066358 0.637958 -0.308808 -0.551129 -0.550091 -0.580664 -0.696113 -0.789137 0.734185 -0.131430 -0.152854 -0.416179 -0.083573 -0.578456 -0.520861 0.513200 0.139418 0.151254 0.145739 0.139715 0.139607 0.133997 0.172096 0.149480 0.165735 0.146497 0.165809 0.253211 0.163164 0.156972 0.144808 0.169257 0.151971 -0.00000 -1.44181066e-01 -3.70092516e-01 -1.38921491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3665 -0.9407 -0.3531 1.0695 -146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922 -2.1259 6.4979 -4.3719 -0.9630 -6.6689 4.4922 1.0719 16.4445 -4.3825 9.6782 -6.2460 -29.0677 -20.2256 -18.6122 23.1831 -9.4989 -8144.4444 -2239.3932 -858.1011 44.8549 -42.3886 69.1889 59.4882 -5.5132 42.9227 -1658.0795 -1527.3580 -568.9833 29.5119 8.6599 -18.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1741.9992778 4.515E-9 1.299E-5 -1.8434159,5.0513607,-3.2079449,0.6837217,4.9233357,3.1846671 C01 [X(C15H17Cl2N3O1)] -0.1531352 0.3717925 0.123999 0.000002558 0.000018942 0.000005703 -0.000016452 -0.000004471 0.000002264 0.000002971 0.000020838 -0.000027641 0.000029592 0.000020133 0.000025105 -0.000026843 -0.000012805 0.000024202 0.000045353 0.000018545 -0.000004044 0.000013984 -0.000000301 0.000007705 -0.000012345 -0.000010332 0.000005324 -0.000017362 0.000005255 0.000004567 0.000017782 0.000009375 -0.000012900 0.000007686 -0.000008358 0.000009263 -0.000003724 0.000013347 -0.000015618 0.000013465 -0.000003080 0.000005035 0.000000788 -0.000003984 -0.000005420 -0.000022873 -0.000046641 -0.000024709 -0.000018424 -0.000032838 -0.000009540 -0.000008467 0.000008155 0.000002350 -0.000029284 0.000000986 0.000004045 -0.000007856 0.000011765 0.000005982 -0.000011082 -0.000005940 0.000001776 0.000042442 0.000005783 -0.000007893 0.000007614 -0.000000692 -0.000001038 -0.000001769 -0.000001751 -0.000003819 0.000005108 -0.000003493 -0.000001239 0.000000768 -0.000003497 -0.000004760 -0.000006034 0.000001156 -0.000000128 0.000001998 -0.000004138 0.000001636 -0.000006697 0.000003180 0.000002501 -0.000003074 0.000001603 -0.000006275 -0.000007045 0.000004568 0.000000598 -0.000005430 -0.000000213 -0.000002459 0.000001271 -0.000000293 0.000007472 0.000004907 -0.000010024 0.000017361 0.000002919 0.000006416 -0.000003916 0.000002399 0.000000589 -0.000000743 0.000001425 0.000001647 -0.000000332 0.000001003 -0.000002945 -0.000001235 -0.000001270 0.000003510 0.000000821 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5169,2.906,.4071;-5.5047,-.7165,-.0656;3.3926,-.4649,-1.8165;1.2494,-1.166,.1395;1.8941,-2.2987,-.2672;.8058,-2.6683,1.6782;3.6958,.8891,.2461;2.7768,.4888,-.9555;2.966,1.9181,1.1257;4.9557,1.5367,-.3603;4.1233,-.3198,1.0968;1.3679,.0597,-.5838;.2805,.7827,-.8757;-1.1257,.4065,-.6501;.6126,-1.4175,1.3101;-2.0488,1.3082,-.1021;-1.611,-.8574,-1.0232;1.5929,-3.165,.6846;-3.3882,.9794,.0829;-2.9409,-1.2127,-.8498;-3.8204,-.2864,-.2941;2.6585,1.3912,-1.5623;3.6399,2.2982,1.8984;2.6187,2.773,.5365;2.0961,1.4846,1.6263;5.6519,1.8279,.4315;4.702,2.4358,-.9312;5.4625,.8408,-1.031;4.8579,-.0006,1.8416;4.5894,-1.0904,.4796;3.2888,-.7692,1.6378;.4487,1.7575,-1.3201;3.1902,-1.3536,-1.4837;.0403,-.6677,1.8321;-.9241,-1.5677,-1.4672;1.9509,-4.1827,.6603;-4.0744,1.6942,.5152;-3.2957,-2.191,-1.1456; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF1 gas EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5169,2.906,.4071;-5.5046,-.7165,-.0656;3.3926,-.4649,-1.8165;1.2494,-1.166,.1395;1.8941,-2.2987,-.2672;.8058,-2.6683,1.6782;3.6958,.8891,.2461;2.7768,.4888,-.9555;2.966,1.9181,1.1257;4.9557,1.5367,-.3603;4.1233,-.3199,1.0968;1.3679,.0597,-.5838;.2805,.7827,-.8757;-1.1257,.4065,-.6501;.6126,-1.4175,1.3101;-2.0488,1.3082,-.1021;-1.611,-.8574,-1.0232;1.5929,-3.165,.6846;-3.3882,.9794,.0829;-2.9409,-1.2127,-.8498;-3.8204,-.2864,-.2941;2.6585,1.3912,-1.5623;3.6399,2.2982,1.8984;2.6187,2.7729,.5365;2.0961,1.4846,1.6263;5.6519,1.8279,.4315;4.702,2.4358,-.9312;5.4625,.8408,-1.031;4.8579,-.0006,1.8416;4.5894,-1.0904,.4796;3.2888,-.7692,1.6378;.4487,1.7575,-1.3201;3.1902,-1.3536,-1.4837;.0403,-.6677,1.8321;-.9241,-1.5677,-1.4672;1.9509,-4.1827,.6603;-4.0744,1.6942,.5152;-3.2957,-2.191,-1.1456; Optimization diniconazole_Z CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF1/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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7592 1.7532 1.4248 0.9703 1.3653 1.4281 1.3562 1.3218 1.318 1.3614 1.5648 1.5379 1.5409 1.5388 1.5189 1.0939 1.0934 1.0948 1.0933 1.0938 1.0948 1.0914 1.0937 1.0917 1.0913 1.3381 1.473 1.0845 1.4019 1.4043 1.0781 1.3916 1.3875 1.0832 1.079 1.3897 1.081 1.393 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3989 121.4665 108.9656 129.4424 102.8066 103.1311 109.3707 106.5905 112.7471 109.382 109.9588 108.6952 112.4225 111.0783 105.2898 115.41 106.1692 105.5746 110.1372 111.4181 111.972 107.7267 107.7338 107.6762 110.333 111.1514 110.704 107.8402 108.609 108.1041 109.4937 111.1385 112.6458 107.7152 107.2284 108.4265 116.3201 120.4484 123.2139 127.1884 116.6792 116.1303 121.6118 121.2661 117.0788 110.3788 122.5658 127.0554 119.8827 117.8483 122.2579 121.9059 118.6831 119.4084 114.7154 121.7567 123.5279 118.5894 120.5268 120.8832 118.9957 120.7855 120.2178 119.1352 119.6953 121.1694 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 88.2382 -42.7963 -156.6043 176.7662 0.4755 -48.3658 133.1095 127.0902 -51.4345 -0.5008 179.4451 -176.4033 3.5425 -0.3142 179.6595 0.2883 -179.6545 0.0255 -179.9477 179.9413 -51.2484 65.3176 61.7897 -169.4 -52.834 -57.392 71.4183 -172.0157 -173.1018 -53.6168 67.045 -56.7083 62.7767 -176.5615 62.5838 -177.9313 -57.2695 -179.1368 61.2795 -58.8809 62.719 -56.8647 -177.0251 -57.3507 -176.9343 62.9052 173.0582 54.1803 -67.7244 -64.6049 176.5171 54.6125 55.106 -63.7719 174.3235 62.0468 -119.4734 -67.4226 111.0573 175.6758 -5.8444 -6.5651 172.8827 175.0155 -5.5367 135.0967 -47.3669 -44.3537 133.1827 -3.0341 178.2049 179.3308 0.5699 -178.2381 1.1814 -0.5943 178.8252 -178.9807 0.7419 -0.1957 179.5269 0.2461 179.8802 -179.1693 0.4648 179.9286 -0.1812 0.207 -179.9028 -179.9539 0.1565 0.4099 -179.4798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00367 0.00387 0.00467 0.00577 0.00609 0.00817 0.00965 0.01540 0.01704 0.01773 0.01989 0.02171 0.02225 0.02301 0.02433 0.02488 0.02703 0.02910 0.02945 0.03042 0.03362 0.03675 0.04466 0.04505 0.04535 0.04630 0.04662 0.04731 0.04766 0.04870 0.05155 0.05767 0.06088 0.07137 0.07224 0.07717 0.10784 0.11341 0.11576 0.11735 0.11878 0.11931 0.12389 0.12407 0.12538 0.13237 0.13968 0.14172 0.14486 0.14689 0.15595 0.15627 0.16145 0.16557 0.17394 0.17843 0.18081 0.18564 0.18828 0.18923 0.19549 0.20008 0.22676 0.22960 0.23739 0.24669 0.25134 0.25708 0.25865 0.26070 0.27096 0.27376 0.29563 0.31647 0.32381 0.32655 0.32866 0.33060 0.33120 0.33194 0.33312 0.33489 0.33703 0.34034 0.34108 0.34321 0.35290 0.35657 0.36232 0.36300 0.36498 0.36951 0.37281 0.37794 0.39985 0.40974 0.41845 0.43312 0.44438 0.46196 0.46844 0.48683 0.50253 0.50477 0.52329 0.60527 0.63026 Angle between quadratic step and forces= 66.81 degrees. 1 2 0.00025512 0.00000006 0.00000005 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 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 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 3.32446 3.31315 2.69252 1.83355 2.57997 2.69873 2.56276 2.49788 2.49070 2.57274 2.95708 2.90628 2.91197 2.90794 2.87038 2.06708 2.06630 2.06878 2.06595 2.06690 2.06894 2.06237 2.06686 2.06305 2.06229 2.52863 2.78356 2.04948 2.64927 2.65376 2.03725 2.62970 2.62191 2.04702 2.03908 2.62608 2.04286 2.63240 2.04442 1.89192 2.11999 1.90181 2.25920 1.79431 1.79998 1.90888 1.86036 1.96781 1.90908 1.91914 1.89709 1.96214 1.93868 1.83765 2.01428 1.85300 1.84262 1.92226 1.94461 1.95428 1.88019 1.88031 1.87930 1.92567 1.93996 1.93215 1.88217 1.89558 1.88677 1.91103 1.93973 1.96604 1.87999 1.87149 1.89240 2.03017 2.10222 2.15049 2.21986 2.03644 2.02686 2.12253 2.11649 2.04341 1.92647 2.13918 2.21753 2.09235 2.05684 2.13380 2.12766 2.07141 2.08407 2.00216 2.12506 2.15597 2.06978 2.10359 2.10981 2.07687 2.10810 2.09820 2.07930 2.08908 2.11481 1.54005 -0.74694 -2.73326 3.08515 0.00830 -0.84414 2.32320 2.21814 -0.89770 -0.00874 3.13191 -3.07882 0.06183 -0.00548 3.13565 0.00503 -3.13556 0.00044 -3.14068 3.14057 -0.89445 1.14001 1.07843 -2.95659 -0.92213 -1.00168 1.24648 -3.00224 -3.02120 -0.93579 1.17016 -0.98975 1.09566 -3.08158 1.09229 -3.10549 -0.99954 -3.12653 1.06953 -1.02767 1.09465 -0.99248 -3.08967 -1.00096 -3.08809 1.09790 3.02044 0.94562 -1.18201 -1.12757 3.08081 0.95317 0.96178 -1.11303 3.04252 1.08292 -2.08520 -1.17675 1.93831 3.06612 -0.10200 -0.11458 3.01737 3.05460 -0.09663 2.35788 -0.82671 -0.77412 2.32448 -0.05296 3.11026 3.12991 0.00995 -3.11084 0.02062 -0.01037 3.12109 -3.12380 0.01295 -0.00342 3.13334 0.00430 3.13950 -3.12709 0.00811 3.14035 -0.00316 0.00361 -3.13990 -3.14079 0.00273 0.00715 -3.13251 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00010 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 0.00010 -0.00004 -0.00005 0.00002 0.00000 -0.00011 0.00003 -0.00001 0.00004 -0.00000 0.00006 0.00009 -0.00000 -0.00009 -0.00003 -0.00003 0.00006 -0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00006 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00002 -0.00004 0.00004 -0.00000 -0.00004 -0.00003 0.00007 -0.00087 -0.00091 -0.00092 0.00006 -0.00015 -0.00022 -0.00000 0.00005 0.00026 0.00031 -0.00002 0.00006 -0.00027 -0.00005 0.00009 -0.00032 0.00003 0.00023 0.00009 0.00004 0.00009 0.00012 0.00003 0.00009 0.00012 -0.00005 0.00000 0.00003 -0.00029 -0.00031 -0.00031 -0.00030 -0.00032 -0.00032 -0.00020 -0.00022 -0.00022 -0.00018 -0.00017 -0.00015 -0.00009 -0.00007 -0.00005 -0.00014 -0.00013 -0.00011 -0.00017 -0.00017 -0.00012 -0.00032 -0.00033 -0.00028 -0.00023 -0.00024 -0.00019 0.00024 0.00002 0.00014 -0.00008 0.00016 -0.00006 -0.00038 -0.00033 -0.00015 -0.00010 0.00008 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00011 0.00010 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 0.00010 -0.00004 -0.00005 0.00002 0.00000 -0.00011 0.00003 -0.00001 0.00004 -0.00000 0.00006 0.00009 -0.00000 -0.00009 -0.00003 -0.00003 0.00006 -0.00000 -0.00004 -0.00004 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00006 -0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00008 0.00005 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00002 -0.00000 -0.00002 0.00003 -0.00007 0.00005 0.00002 -0.00004 0.00004 -0.00000 -0.00004 -0.00003 0.00007 -0.00087 -0.00091 -0.00092 0.00006 -0.00015 -0.00022 -0.00000 0.00005 0.00026 0.00031 -0.00002 0.00006 -0.00027 -0.00005 0.00009 -0.00032 0.00003 0.00023 0.00009 0.00004 0.00009 0.00012 0.00003 0.00009 0.00012 -0.00005 0.00000 0.00003 -0.00029 -0.00031 -0.00031 -0.00030 -0.00032 -0.00032 -0.00020 -0.00022 -0.00022 -0.00018 -0.00017 -0.00015 -0.00009 -0.00007 -0.00005 -0.00014 -0.00013 -0.00011 -0.00017 -0.00017 -0.00012 -0.00032 -0.00033 -0.00028 -0.00023 -0.00024 -0.00019 0.00024 0.00002 0.00014 -0.00008 0.00016 -0.00006 -0.00038 -0.00033 -0.00015 -0.00010 0.00008 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 3.32457 3.31325 2.69253 1.83358 2.57996 2.69876 2.56276 2.49787 2.49066 2.57268 2.95711 2.90630 2.91200 2.90796 2.87037 2.06708 2.06629 2.06876 2.06594 2.06689 2.06892 2.06236 2.06683 2.06304 2.06229 2.52861 2.78359 2.04947 2.64928 2.65375 2.03726 2.62968 2.62192 2.04702 2.03908 2.62607 2.04285 2.63237 2.04440 1.89185 2.12009 1.90177 2.25915 1.79433 1.79998 1.90877 1.86038 1.96780 1.90912 1.91914 1.89715 1.96223 1.93868 1.83756 2.01426 1.85297 1.84268 1.92226 1.94457 1.95424 1.88019 1.88034 1.87935 1.92564 1.93996 1.93212 1.88217 1.89564 1.88677 1.91102 1.93973 1.96600 1.88000 1.87155 1.89239 2.03015 2.10222 2.15050 2.21989 2.03642 2.02684 2.12256 2.11648 2.04338 1.92650 2.13909 2.21759 2.09233 2.05680 2.13386 2.12767 2.07138 2.08409 2.00216 2.12503 2.15600 2.06970 2.10364 2.10983 2.07683 2.10814 2.09820 2.07926 2.08904 2.11488 1.53918 -0.74785 -2.73418 3.08522 0.00815 -0.84436 2.32320 2.21819 -0.89744 -0.00843 3.13189 -3.07875 0.06156 -0.00553 3.13574 0.00471 -3.13553 0.00067 -3.14059 3.14061 -0.89436 1.14013 1.07846 -2.95650 -0.92201 -1.00173 1.24649 -3.00221 -3.02149 -0.93610 1.16984 -0.99005 1.09534 -3.08190 1.09209 -3.10571 -0.99976 -3.12671 1.06936 -1.02781 1.09457 -0.99255 -3.08972 -1.00110 -3.08821 1.09780 3.02027 0.94545 -1.18214 -1.12789 3.08048 0.95289 0.96155 -1.11327 3.04233 1.08316 -2.08518 -1.17660 1.93824 3.06628 -0.10206 -0.11496 3.01704 3.05445 -0.09674 2.35796 -0.82668 -0.77409 2.32446 -0.05297 3.11024 3.12994 0.00997 -3.11081 0.02064 -0.01039 3.12107 -3.12382 0.01293 -0.00343 3.13332 0.00430 3.13948 -3.12709 0.00809 3.14035 -0.00316 0.00362 -3.13989 -3.14079 0.00274 0.00718 -3.13248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.000998 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.618402e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7592 1.7532 1.4248 0.9703 1.3653 1.4281 1.3562 1.3218 1.318 1.3614 1.5648 1.5379 1.5409 1.5388 1.5189 1.0939 1.0934 1.0948 1.0933 1.0938 1.0948 1.0914 1.0937 1.0917 1.0913 1.3381 1.473 1.0845 1.4019 1.4043 1.0781 1.3916 1.3875 1.0832 1.079 1.3897 1.081 1.393 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3989 121.4665 108.9656 129.4424 102.8066 103.1311 109.3707 106.5905 112.7471 109.382 109.9588 108.6952 112.4225 111.0783 105.2898 115.41 106.1692 105.5746 110.1372 111.4181 111.972 107.7267 107.7338 107.6762 110.333 111.1514 110.704 107.8402 108.609 108.1041 109.4937 111.1385 112.6458 107.7152 107.2284 108.4265 116.3201 120.4484 123.2139 127.1884 116.6792 116.1303 121.6118 121.2661 117.0788 110.3788 122.5658 127.0554 119.8827 117.8483 122.2579 121.9059 118.6831 119.4084 114.7154 121.7567 123.5279 118.5894 120.5268 120.8832 118.9957 120.7855 120.2178 119.1352 119.6953 121.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 88.2382 -42.7963 -156.6043 176.7662 0.4755 -48.3658 133.1095 127.0902 -51.4345 -0.5008 179.4451 -176.4033 3.5425 -0.3142 179.6595 0.2883 -179.6545 0.0255 -179.9477 179.9413 -51.2484 65.3176 61.7897 -169.4 -52.834 -57.392 71.4183 -172.0157 -173.1018 -53.6168 67.045 -56.7083 62.7767 -176.5615 62.5838 -177.9313 -57.2695 -179.1368 61.2795 -58.8809 62.719 -56.8647 -177.0251 -57.3507 -176.9343 62.9052 173.0582 54.1803 -67.7244 -64.6049 176.5171 54.6125 55.106 -63.7719 174.3235 62.0468 -119.4734 -67.4226 111.0573 175.6758 -5.8444 -6.5651 172.8827 175.0155 -5.5367 135.0967 -47.3669 -44.3537 133.1827 -3.0341 178.2049 179.3308 0.5699 -178.2381 1.1814 -0.5943 178.8252 -178.9807 0.7419 -0.1957 179.5269 0.2461 179.8802 -179.1693 0.4648 179.9286 -0.1812 0.207 -179.9028 -179.9539 0.1565 0.4099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 601 A 580 A 580 926 601 85 85 1960.6940071993 38 38 38 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 -0.0492088312 0.000000 5.408133 0.000000 6.356896 9.071385 0.000000 4.930012 6.772104 2.985055 0.000000 6.259216 7.568700 2.829933 1.365262 0.000000 6.171116 6.831733 4.874313 2.195727 2.259548 0.000000 5.591544 9.344682 2.485892 3.196836 3.697545 4.801831 0.000000 5.112227 8.415870 1.424822 2.504049 3.003836 4.559390 1.564820 0.000000 4.646312 8.950540 3.810208 3.664905 4.568494 5.099665 1.537935 2.531864 0.000000 6.660190 10.704349 2.927539 4.614251 4.908434 6.249693 1.540946 2.490014 2.512512 0.000000 6.534004 9.705987 3.006993 3.145132 3.278091 4.105949 1.538818 2.584333 2.519694 2.502518 0.000000 4.171973 6.935659 2.427753 1.428108 2.436999 3.588073 2.606843 1.518939 2.988348 3.886367 3.249690 0.000000 3.063398 6.030869 3.482369 2.401409 3.531113 4.325198 3.596406 2.514819 3.536526 4.763632 4.457979 1.338091 0.000000 2.741875 4.558283 4.747101 2.955909 4.072325 4.313475 4.927758 3.915289 4.709614 6.192338 5.579543 2.518514 1.472998 0.000000 4.903335 6.309134 4.290836 1.356156 2.215080 1.318024 3.994803 3.667500 4.086429 5.511807 3.684470 2.517832 3.119117 3.192378 0.000000 1.759228 4.005505 5.974244 4.130170 5.346336 5.208741 5.770330 4.968466 5.198774 7.012956 6.494811 3.669435 2.509977 1.401936 4.062910 0.000000 4.027057 4.012181 5.081246 3.103023 3.864488 4.051898 5.729131 4.590115 5.768001 7.020862 6.137197 3.147677 2.507789 1.404308 3.271464 2.393724 0.000000 6.826764 7.545447 4.096936 2.100283 1.321822 1.361434 4.588062 4.176348 5.283794 5.874220 3.829857 3.472486 4.443124 4.682762 2.099046 5.821600 4.301958 0.000000 2.705283 2.716149 7.188409 5.110148 6.226654 5.782789 7.086448 6.271060 6.507263 8.374254 7.690192 4.889922 3.796956 2.446311 4.822665 1.391580 2.784926 6.507703 0.000000 4.535535 2.726549 6.450338 4.305742 4.989560 4.748421 7.047283 5.966424 6.971099 8.375889 7.381697 4.500634 3.789381 2.440635 4.163501 2.776720 1.387457 5.169286 2.423937 0.000000 3.998621 1.753241 7.374089 5.163793 6.058508 5.564663 7.626715 6.675435 7.275366 8.963735 8.064639 5.207938 4.277664 2.805050 4.848172 2.391328 2.395677 6.208756 1.389664 1.393007 0.000000 4.858679 8.562656 2.012117 3.379467 3.984560 5.514733 2.144411 1.093854 2.756430 2.596817 3.484829 2.096638 2.548850 4.015189 4.508333 4.929212 4.855384 5.190666 6.280027 6.216177 6.811655 0.000000 5.402362 9.826892 4.636429 4.561690 5.372999 5.722381 2.172264 3.487642 1.093440 2.722679 2.780357 4.041547 4.612822 5.725733 4.828727 6.110867 6.787092 5.959010 7.377613 7.948935 8.194072 3.709802 0.000000 4.139713 8.861559 4.076708 4.189058 5.185829 5.847792 2.189376 2.732863 1.094750 2.791829 3.484711 3.190840 3.379775 4.585686 4.709853 4.933378 5.788083 6.027745 6.285321 6.979709 7.177140 2.513191 1.767211 0.000000 4.069440 8.091919 4.163502 3.154965 4.235578 4.349035 2.195137 2.849717 1.093256 3.482334 2.765175 2.728650 3.170095 4.089566 3.274636 4.494291 5.123227 4.770685 5.719721 6.227232 6.467592 3.239220 1.766084 1.766494 0.000000 7.249413 11.453803 3.926179 5.332070 5.624806 6.727132 2.177636 3.461671 2.775655 1.093756 2.718835 4.744455 5.626138 7.008995 6.057975 7.736592 7.878834 6.439631 9.086526 9.204520 9.732487 3.623053 2.534040 3.178762 3.766849 0.000000 6.378592 10.717347 3.303364 5.102903 5.544407 6.931102 2.188763 2.738190 2.740927 1.094834 3.470002 4.108829 4.720768 6.177291 6.049312 6.894296 7.120860 6.606514 8.282556 8.469459 8.969247 2.380216 3.025550 2.570638 3.773104 1.768810 0.000000 7.419222 11.119155 2.570276 4.811185 4.813875 6.429447 2.180528 2.709735 3.470578 1.091362 2.769096 4.192332 5.184683 6.613484 5.839694 7.582905 7.274461 5.827819 8.921613 8.652560 9.380091 2.906506 3.745354 3.778609 4.336900 1.774598 1.769838 0.000000 7.151454 10.560873 3.967870 4.156517 4.302624 4.854106 2.165063 3.520508 2.788052 2.687162 1.093734 4.250394 5.380495 6.494416 4.506925 7.293339 7.126504 4.691719 8.488314 8.338692 8.941789 4.284950 2.602124 3.796008 3.143191 2.441766 3.694367 3.053708 0.000000 7.298102 10.115638 2.663728 3.358085 3.046687 4.270989 2.184373 2.799780 3.479113 2.782322 1.091721 3.582052 4.889961 6.014891 4.075676 7.082133 6.384104 3.650302 8.251254 7.647682 8.483473 3.749125 3.794347 4.337327 3.763269 3.106113 3.799596 2.602650 1.764873 0.000000 6.173772 8.957064 3.469170 2.561558 2.813144 3.126239 2.202757 2.927376 2.754619 3.476734 1.091316 3.051561 4.216115 5.109234 2.773016 5.986012 5.576397 3.086211 7.075136 6.722637 7.382816 3.912133 3.098325 3.769385 2.549944 3.712698 4.343752 3.799895 1.759055 1.770878 0.000000 2.857584 6.567911 3.721840 3.364334 4.432916 5.357735 3.708185 2.676290 3.513489 4.613357 4.864102 2.066369 1.084538 2.180158 4.126264 2.814759 3.341899 5.436898 4.158860 4.531357 4.843141 2.252967 4.564519 3.030998 3.386742 5.490534 4.324518 5.105091 5.703331 5.338037 4.816563 0.000000 6.623846 8.832747 0.970275 2.537019 2.013199 4.172667 2.877062 1.960676 4.190886 3.568321 2.932235 2.475427 3.660564 4.734965 3.801744 6.036623 4.848667 3.245635 7.153507 6.165392 7.190470 2.796886 4.997620 4.629930 4.350264 4.455301 4.117022 3.191153 3.958412 2.425151 3.177213 4.149882 0.000000 4.150510 5.860914 4.958959 2.138999 3.240953 2.147527 4.278037 4.073893 3.968027 5.816122 4.163256 2.851027 3.081164 2.945321 1.078069 3.465545 3.303859 3.156561 4.186599 4.046890 4.423948 4.755632 4.664516 4.490521 2.983509 6.299200 6.244908 6.314528 4.863562 4.764643 3.255877 3.998175 4.624582 0.000000 4.886482 4.865178 4.469056 2.732569 3.149074 3.754677 5.505907 4.264727 5.831582 6.740581 5.797227 2.946570 2.706493 2.146094 3.177670 3.376257 1.083234 3.676601 3.868085 2.138788 3.377311 4.647483 6.863124 5.950435 5.292308 7.640643 6.925919 6.839613 6.843653 5.866562 5.294079 3.600495 4.119958 3.553234 0.000000 7.895449 8.253887 4.694108 3.140615 2.100687 2.154216 5.379501 5.011531 6.202160 6.540772 4.453222 4.459268 5.459317 5.678310 3.139934 6.835842 5.155460 1.079035 7.448935 5.918683 7.028511 6.042216 6.810771 6.988693 5.750874 7.062351 7.342003 6.358214 5.228351 4.068925 3.794389 6.439312 3.759831 4.168718 4.430613 0.000000 2.832180 2.862528 8.115111 6.055174 7.223452 6.648340 7.816442 7.110210 7.070387 9.073857 8.461535 5.787808 4.661613 3.422125 5.681817 2.152527 3.865953 7.467220 1.081036 3.405591 2.154532 7.052658 7.860575 6.779526 6.273287 9.727608 8.925676 9.699083 9.187918 9.100353 7.845080 4.881750 8.127685 4.923813 4.949115 8.418005 0.000000 5.617295 2.867014 6.939986 4.833238 5.264723 5.002450 7.765645 6.640258 7.826430 9.088405 7.973187 5.208734 4.658837 3.420758 4.680174 3.858549 2.152205 5.310125 3.401348 1.081858 2.151240 6.961199 8.804613 7.902569 7.089838 9.934735 9.242108 9.268853 8.955591 8.125721 7.288675 5.444489 6.548522 4.724005 2.473134 5.895368 4.296380 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5598,-2.9046,-.5473;-5.6148,.641,-.0637;3.2405,.4705,1.8974;1.1343,1.1986,-.0886;1.7509,2.328,.3679;.7043,2.7404,-1.5917;3.6148,-.8151,-.1971;2.6608,-.4657,.9931;2.9229,-1.8276,-1.1251;4.8698,-1.4618,.4203;4.0435,.4257,-1;1.2547,-.0467,.5999;.1721,-.7946,.843;-1.234,-.433,.5943;.5221,1.4762,-1.2665;-2.1291,-1.3314,-.0033;-1.7481,.8113,.9934;1.4591,3.2184,-.5645;-3.4687,-1.0174,-.2112;-3.0789,1.1517,.7981;-3.9299,.2296,.1931;2.5422,-1.3879,1.5692;3.6212,-2.1735,-1.8922;2.575,-2.7052,-.5708;2.0586,-1.3922,-1.6337;5.5895,-1.7181,-.3625;4.6167,-2.3817,.9573;5.3492,-.7792,1.124;4.8009,.1405,-1.7358;4.4823,1.184,-.3485;3.2153,.8787,-1.5476;.345,-1.78,1.2617;3.0321,1.3657,1.5867;-.0255,.7342,-1.8248;-1.0835,1.518,1.4754;1.8003,4.2401,-.5006;-4.1329,-1.7288,-.6817;-3.4563,2.115,1.1145; 0.4560106 0.1535971 0.1287418 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.50D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99927778706 -1741.99927778708 -0.000000000022 -1741.99927779 2 1.736325883958e+03 -8.018598088923e+03 2.579628128810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 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= 810000000 NMat= 114 IRICut= 285 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.27% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 2.99D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 5.63D+01 1.20D+00. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 5.55D-01 6.99D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 3.37D-03 3.80D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 1.07D-05 3.08D-04. 105 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 2.29D-08 1.40D-05. 45 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.43D-11 4.30D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 4.74D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.651 -3.737 229.772 9.480 5.124 163.985 395.929 2.222 371.054 30.270 14.416 275.608 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118859.400S Tue Jul 6 17:15:23 2021 -101.57710 -101.57238 -19.12202 -14.42989 -14.36729 -14.33023 -10.26899 -10.26573 -10.26424 -10.25156 -10.24504 -10.24313 -10.22773 -10.21721 -10.21521 -10.21451 -10.21141 -10.19441 -10.16771 -10.16166 -10.15867 -9.49178 -9.48692 -7.25635 -7.25159 -7.24666 -7.24619 -7.24174 -7.24133 -1.11068 -1.03025 -0.93990 -0.93151 -0.89676 -0.88144 -0.85241 -0.82999 -0.81121 -0.77705 -0.76234 -0.69765 -0.69470 -0.69278 -0.67592 -0.65494 -0.64707 -0.62378 -0.60443 -0.56740 -0.55052 -0.53914 -0.52104 -0.51079 -0.50454 -0.48436 -0.48057 -0.47212 -0.46463 -0.46276 -0.45608 -0.44605 -0.44102 -0.43223 -0.42231 -0.40619 -0.39967 -0.39808 -0.38477 -0.38384 -0.38142 -0.37256 -0.37224 -0.35580 -0.34831 -0.34143 -0.33966 -0.33684 -0.33380 -0.32117 -0.30732 -0.30588 -0.29770 -0.28226 -0.27883 -0.25621 -0.07417 -0.05181 -0.03639 -0.02084 -0.00979 -0.00382 0.00300 0.00940 0.01185 0.01454 0.01807 0.02081 0.02556 0.03303 0.03615 0.03707 0.04434 0.04773 0.05201 0.05540 0.05812 0.06447 0.06517 0.07170 0.07380 0.07728 0.08151 0.08252 0.08706 0.09446 0.09676 0.10016 0.10259 0.10384 0.10890 0.10938 0.11446 0.11661 0.12082 0.12576 0.12894 0.13025 0.13330 0.13708 0.14060 0.14266 0.14658 0.14900 0.15176 0.15462 0.16157 0.16259 0.16656 0.16777 0.17219 0.17478 0.18031 0.18342 0.18462 0.18674 0.18913 0.19198 0.19492 0.19805 0.20031 0.20681 0.20703 0.20767 0.21074 0.21210 0.21607 0.21858 0.22241 0.22485 0.22821 0.23104 0.23472 0.23702 0.23896 0.24202 0.24712 0.24954 0.25300 0.25412 0.25655 0.26016 0.26450 0.26572 0.26806 0.27015 0.27516 0.27852 0.28188 0.28340 0.28753 0.29316 0.29777 0.29945 0.30182 0.30758 0.30844 0.31087 0.31590 0.31937 0.32847 0.33141 0.33874 0.34608 0.35084 0.35257 0.35726 0.36242 0.36508 0.37675 0.38501 0.40149 0.40368 0.41045 0.41542 0.42130 0.42531 0.43065 0.43763 0.44591 0.45100 0.45481 0.45842 0.46429 0.47289 0.48023 0.48708 0.49201 0.49949 0.50579 0.51075 0.52426 0.53320 0.53760 0.54259 0.54755 0.55507 0.56012 0.56736 0.57826 0.58490 0.58711 0.59071 0.59917 0.60167 0.60647 0.60898 0.62096 0.62623 0.63011 0.63239 0.63447 0.64020 0.65420 0.65557 0.66260 0.66920 0.67361 0.67843 0.67937 0.68358 0.68706 0.69686 0.70029 0.70364 0.71403 0.71901 0.72472 0.72743 0.73381 0.73542 0.74414 0.74710 0.75657 0.76109 0.77134 0.77291 0.77953 0.78416 0.79927 0.80702 0.82291 0.82503 0.82997 0.84159 0.84527 0.84871 0.84983 0.85417 0.86138 0.87056 0.87546 0.88027 0.88736 0.89580 0.89928 0.90938 0.91288 0.92606 0.93044 0.93292 0.94423 0.95022 0.95417 0.96066 0.96632 0.97220 0.98326 0.98759 0.99985 1.00829 1.01884 1.02130 1.03303 1.03919 1.06277 1.06806 1.07062 1.08061 1.09228 1.10476 1.11256 1.12843 1.13686 1.14481 1.16613 1.16674 1.17889 1.18174 1.20109 1.21218 1.22298 1.23177 1.23676 1.25316 1.25881 1.26860 1.28142 1.29292 1.30628 1.31300 1.32844 1.33632 1.34378 1.35891 1.39262 1.41530 1.42090 1.43150 1.45347 1.46350 1.46495 1.48843 1.49391 1.49903 1.50679 1.51713 1.52814 1.52891 1.53625 1.54410 1.55196 1.55425 1.55801 1.56583 1.57748 1.58626 1.59734 1.60452 1.60950 1.63102 1.63367 1.65044 1.65525 1.66053 1.66477 1.68223 1.68329 1.69118 1.69376 1.70645 1.72464 1.73069 1.73598 1.74619 1.75850 1.76478 1.77448 1.78626 1.79228 1.80231 1.81991 1.82749 1.83306 1.83578 1.84562 1.85560 1.86247 1.86459 1.87600 1.88991 1.89999 1.90984 1.91627 1.93098 1.94937 1.95593 1.96256 1.98457 1.99287 2.00472 2.01123 2.02313 2.02656 2.04206 2.05176 2.05847 2.07472 2.10818 2.10995 2.12473 2.13170 2.15123 2.16605 2.17471 2.20342 2.23342 2.23507 2.23632 2.24758 2.26113 2.26707 2.27569 2.29681 2.30961 2.31074 2.32693 2.33208 2.36090 2.36421 2.38864 2.39515 2.39631 2.42150 2.44130 2.44438 2.45747 2.46184 2.46912 2.48298 2.50396 2.51678 2.52641 2.52933 2.53643 2.54460 2.54788 2.55060 2.55502 2.57217 2.58106 2.58892 2.59683 2.60184 2.62270 2.62785 2.63992 2.65345 2.66277 2.67277 2.68765 2.70759 2.72201 2.72420 2.73183 2.74214 2.75211 2.76412 2.77579 2.77877 2.78570 2.79589 2.80116 2.81726 2.82654 2.83138 2.84001 2.85170 2.87075 2.87808 2.88538 2.91095 2.91988 2.93066 2.94204 2.95606 2.97658 2.99912 3.02918 3.04340 3.04905 3.07549 3.08913 3.11440 3.12282 3.12719 3.13417 3.15182 3.16201 3.17895 3.21514 3.22165 3.25930 3.27286 3.29035 3.30409 3.32490 3.33366 3.45435 3.45684 3.52854 3.54412 3.55827 3.60490 3.63867 3.67714 3.69668 3.72616 3.77562 3.77985 3.79808 3.80420 3.81558 3.82521 3.83228 3.84770 3.86042 3.89038 3.93607 3.95251 4.02424 4.04031 4.06370 4.12605 4.15347 4.19542 4.25573 4.29564 4.30418 4.39745 4.46837 4.65900 4.80804 4.81155 5.15229 5.19370 5.41734 5.43709 5.69253 9.76593 9.79786 23.47990 23.72311 23.79857 23.81886 23.85947 23.91597 23.93141 23.95296 23.97616 23.98419 23.99531 24.00334 24.05211 24.13215 24.21691 25.82354 25.88147 26.09605 26.25325 26.58571 26.70080 35.49970 35.52889 35.68852 49.97029 215.75730 215.79596 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.461562 0.431375 -0.159872 0.210464 -0.091951 -0.066358 0.637958 -0.308808 -0.551129 -0.550091 -0.580663 -0.696113 -0.789137 0.734185 -0.131430 -0.152854 -0.416179 -0.083573 -0.578456 -0.520861 0.513200 0.139418 0.151254 0.145739 0.139715 0.139607 0.133997 0.172096 0.149480 0.165735 0.146497 0.165809 0.253211 0.163164 0.156972 0.144808 0.169257 0.151971 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.461562 0.431375 0.093339 0.210464 -0.091951 -0.066358 0.637958 -0.169391 -0.114421 -0.104391 -0.118951 -0.696113 -0.623328 0.734185 0.031734 -0.152854 -0.259206 0.061235 -0.409199 -0.368890 0.513200 -0.00000 -1.44181132e-01 -3.70092545e-01 -1.38921475e-01 2.97650938e+02 -3.73737277e+00 2.29771787e+02 9.47951152e+00 5.12446806e+00 1.63985072e+02 -2.3925 -0.0024 -0.0020 0.0007 3.0449 5.9805 25.3381 29.9749 36.7696 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2966 29.9465 36.7606 54.2172 77.4900 94.3126 108.8651 128.0775 168.6995 171.9959 196.9640 222.4041 233.5366 237.5108 263.1195 278.6293 281.6423 298.4163 314.3363 335.5509 361.6166 374.5544 400.7594 404.0067 432.2344 442.3436 460.5598 491.9292 542.9679 559.1239 572.9631 622.3391 638.8638 665.4027 682.3558 690.5573 725.0200 735.4915 782.2684 792.2229 838.0709 859.6982 869.2091 884.9706 888.0074 903.9279 921.3322 943.7821 949.5794 970.9409 972.0193 983.4482 1019.3781 1037.0732 1049.0937 1066.8888 1071.3692 1114.8983 1119.4215 1165.0180 1176.1110 1213.1809 1226.8183 1230.2147 1241.8345 1244.2470 1263.4442 1283.6940 1295.5110 1306.7630 1310.8080 1346.4218 1376.1422 1402.6479 1403.8430 1407.7346 1412.0892 1437.5217 1441.0366 1460.3659 1486.2008 1486.8651 1494.0846 1500.3558 1511.3189 1516.9637 1525.6147 1534.6307 1582.7977 1623.1300 1712.3035 3016.1356 3020.0922 3034.3889 3045.1142 3076.4842 3082.0394 3087.4135 3093.2087 3109.5816 3115.2168 3167.6831 3186.0351 3208.0199 3214.8987 3250.2453 3261.3947 3678.8316 6.1024 6.2416 8.4796 3.4054 4.5737 5.4766 6.6587 5.8679 9.1595 5.8963 4.9290 9.1603 4.4323 1.1464 1.7745 3.8223 1.3413 2.0314 2.3612 2.8547 4.4186 3.0399 8.4566 2.4379 3.9966 4.0441 3.7883 4.1845 1.2102 2.3919 4.1511 4.9268 4.5903 5.7361 3.5869 5.1548 4.3693 6.2870 4.0240 3.9238 1.4403 4.2475 1.4404 1.4089 1.7443 1.4013 2.1552 1.7386 1.6212 1.3994 3.6715 1.3462 5.5154 2.1435 1.5369 3.2478 2.6118 2.6988 3.2511 2.1794 1.4814 2.0617 2.2764 2.2860 2.3059 2.4356 2.6127 1.8899 2.0471 1.8139 2.8931 1.6759 2.0932 2.1699 1.2805 1.2248 3.0073 1.7547 1.7439 1.3772 1.0483 1.0479 1.0466 2.4847 1.0571 1.0559 1.0727 3.9689 7.2432 6.2106 8.1969 1.0360 1.0369 1.0397 1.0834 1.1013 1.1003 1.1013 1.0987 1.1003 1.1015 1.0885 1.0895 1.0948 1.0930 1.0975 1.1006 1.0671 0.0023 0.0033 0.0068 0.0059 0.0162 0.0287 0.0465 0.0567 0.1536 0.1028 0.1127 0.2670 0.1424 0.0381 0.0724 0.1748 0.0627 0.1066 0.1375 0.1894 0.3404 0.2513 0.8002 0.2344 0.4399 0.4662 0.4734 0.5966 0.2102 0.4406 0.8029 1.1243 1.1038 1.4964 0.9840 1.4483 1.3532 2.0038 1.4508 1.4510 0.5960 1.8496 0.6412 0.6501 0.8104 0.6746 1.0779 0.9124 0.8613 0.7773 2.0438 0.7671 3.3767 1.3583 0.9966 2.1781 1.7663 1.9765 2.4003 1.7428 1.2073 1.7878 2.0187 2.0384 2.0951 2.2217 2.4572 1.8349 2.0243 1.8250 2.9288 1.7900 2.3355 2.5152 1.4869 1.4301 3.5330 2.1364 2.1337 1.7305 1.3643 1.3649 1.3765 3.2954 1.4226 1.4316 1.4710 5.5072 10.6914 9.6402 14.1600 5.5528 5.5722 5.6405 5.9189 6.1413 6.1579 6.1853 6.1938 6.2683 6.2980 6.4350 6.5162 6.6385 6.6557 6.8312 6.8974 8.5093 0.4590 0.3940 0.2324 0.2213 0.2007 0.5179 0.0172 0.4908 0.1430 0.1099 2.1233 0.3412 0.1166 1.0370 1.9167 1.5746 0.6409 1.0471 5.1556 0.6618 0.5191 3.6237 3.9072 0.1055 7.2340 2.8503 4.9342 3.3487 96.0040 29.7145 5.4849 6.3733 2.7541 0.7820 16.9798 13.7630 2.3336 13.3081 21.6753 38.1718 16.0682 34.6700 20.0034 14.0604 23.3104 3.2030 11.6627 0.8719 1.2893 1.8998 10.6942 1.0564 24.0436 40.0446 5.1585 5.4135 64.5475 8.3176 80.4856 23.0860 5.0006 8.6019 19.5522 9.9903 4.3613 0.9788 6.0486 13.0248 3.6804 12.7608 28.1811 26.6316 11.3724 2.9237 9.4312 6.9124 17.4273 32.1221 27.1823 60.6208 0.3629 2.6353 4.7855 91.0060 7.2876 5.9006 21.6074 60.4591 15.8576 51.4789 13.1582 24.7433 25.4423 25.7715 17.9046 5.0292 52.0855 21.1121 57.7488 12.9746 25.6532 3.4997 1.0592 0.2009 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Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF1/opt- #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 diniconazole_Z CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1960.6940071993 38 38 38 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 -0.0492088312 0.000000 5.408133 0.000000 6.356896 9.071385 0.000000 4.930012 6.772104 2.985055 0.000000 6.259216 7.568700 2.829933 1.365262 0.000000 6.171116 6.831733 4.874313 2.195727 2.259548 0.000000 5.591544 9.344682 2.485892 3.196836 3.697545 4.801831 0.000000 5.112227 8.415870 1.424822 2.504049 3.003836 4.559390 1.564820 0.000000 4.646312 8.950540 3.810208 3.664905 4.568494 5.099665 1.537935 2.531864 0.000000 6.660190 10.704349 2.927539 4.614251 4.908434 6.249693 1.540946 2.490014 2.512512 0.000000 6.534004 9.705987 3.006993 3.145132 3.278091 4.105949 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7.902569 7.089838 9.934735 9.242108 9.268853 8.955591 8.125721 7.288675 5.444489 6.548522 4.724005 2.473134 5.895368 4.296380 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5598,-2.9046,-.5473;-5.6148,.641,-.0637;3.2405,.4705,1.8974;1.1343,1.1986,-.0886;1.7509,2.328,.3679;.7043,2.7404,-1.5917;3.6148,-.8151,-.1971;2.6608,-.4657,.9931;2.9229,-1.8276,-1.1251;4.8698,-1.4618,.4203;4.0435,.4257,-1;1.2547,-.0467,.5999;.1721,-.7946,.843;-1.234,-.433,.5943;.5221,1.4762,-1.2665;-2.1291,-1.3314,-.0033;-1.7481,.8113,.9934;1.4591,3.2184,-.5645;-3.4687,-1.0174,-.2112;-3.0789,1.1517,.7981;-3.9299,.2296,.1931;2.5422,-1.3879,1.5692;3.6212,-2.1735,-1.8922;2.575,-2.7052,-.5708;2.0586,-1.3922,-1.6337;5.5895,-1.7181,-.3625;4.6167,-2.3817,.9573;5.3492,-.7792,1.124;4.8009,.1405,-1.7358;4.4823,1.184,-.3485;3.2153,.8787,-1.5476;.345,-1.78,1.2617;3.0321,1.3657,1.5867;-.0255,.7342,-1.8248;-1.0835,1.518,1.4754;1.8003,4.2401,-.5006;-4.1329,-1.7288,-.6817;-3.4563,2.115,1.1145; 0.4560106 0.1535971 0.1287418 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.50D-07 NBFU= 577 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= 596 593 593 596 596 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99927778705 -1741.99927779 1 1.736325883961e+03 -8.018598088647e+03 2.579628128531e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT960.100S Tue Jul 6 17:16:26 2021 -101.57710 -101.57238 -19.12202 -14.42989 -14.36729 -14.33023 -10.26899 -10.26573 -10.26424 -10.25156 -10.24504 -10.24313 -10.22773 -10.21721 -10.21521 -10.21451 -10.21141 -10.19441 -10.16771 -10.16166 -10.15867 -9.49178 -9.48692 -7.25635 -7.25159 -7.24666 -7.24619 -7.24174 -7.24133 -1.11068 -1.03025 -0.93990 -0.93151 -0.89676 -0.88144 -0.85241 -0.82999 -0.81121 -0.77705 -0.76234 -0.69765 -0.69470 -0.69278 -0.67592 -0.65494 -0.64707 -0.62378 -0.60443 -0.56740 -0.55052 -0.53914 -0.52104 -0.51079 -0.50454 -0.48436 -0.48057 -0.47212 -0.46463 -0.46276 -0.45608 -0.44605 -0.44102 -0.43223 -0.42231 -0.40619 -0.39967 -0.39808 -0.38477 -0.38384 -0.38142 -0.37256 -0.37224 -0.35580 -0.34831 -0.34143 -0.33966 -0.33684 -0.33380 -0.32117 -0.30732 -0.30588 -0.29770 -0.28226 -0.27883 -0.25621 -0.07417 -0.05181 -0.03639 -0.02084 -0.00979 -0.00382 0.00300 0.00940 0.01185 0.01454 0.01807 0.02081 0.02556 0.03303 0.03615 0.03707 0.04434 0.04773 0.05201 0.05540 0.05812 0.06447 0.06517 0.07170 0.07380 0.07728 0.08151 0.08252 0.08706 0.09446 0.09676 0.10016 0.10259 0.10384 0.10890 0.10938 0.11446 0.11661 0.12082 0.12576 0.12894 0.13025 0.13330 0.13708 0.14060 0.14266 0.14658 0.14900 0.15176 0.15462 0.16157 0.16259 0.16656 0.16777 0.17219 0.17478 0.18031 0.18342 0.18462 0.18674 0.18913 0.19198 0.19492 0.19805 0.20031 0.20681 0.20703 0.20767 0.21074 0.21210 0.21607 0.21858 0.22241 0.22485 0.22821 0.23104 0.23472 0.23702 0.23896 0.24202 0.24712 0.24954 0.25300 0.25412 0.25655 0.26016 0.26450 0.26572 0.26806 0.27015 0.27516 0.27852 0.28188 0.28340 0.28753 0.29316 0.29777 0.29945 0.30182 0.30758 0.30844 0.31087 0.31590 0.31937 0.32847 0.33141 0.33874 0.34608 0.35084 0.35257 0.35726 0.36242 0.36508 0.37675 0.38501 0.40149 0.40368 0.41045 0.41542 0.42130 0.42531 0.43065 0.43763 0.44591 0.45100 0.45481 0.45842 0.46429 0.47289 0.48023 0.48708 0.49201 0.49949 0.50579 0.51075 0.52426 0.53320 0.53760 0.54259 0.54755 0.55507 0.56012 0.56736 0.57826 0.58490 0.58711 0.59071 0.59917 0.60167 0.60647 0.60898 0.62096 0.62623 0.63011 0.63239 0.63447 0.64020 0.65420 0.65557 0.66260 0.66920 0.67361 0.67843 0.67937 0.68358 0.68706 0.69686 0.70029 0.70364 0.71403 0.71901 0.72472 0.72743 0.73381 0.73542 0.74414 0.74710 0.75657 0.76109 0.77134 0.77291 0.77953 0.78416 0.79927 0.80702 0.82291 0.82503 0.82997 0.84159 0.84527 0.84871 0.84983 0.85417 0.86138 0.87056 0.87546 0.88027 0.88736 0.89580 0.89928 0.90938 0.91288 0.92606 0.93044 0.93292 0.94423 0.95022 0.95417 0.96066 0.96632 0.97220 0.98326 0.98759 0.99985 1.00829 1.01884 1.02130 1.03303 1.03919 1.06277 1.06806 1.07062 1.08061 1.09228 1.10476 1.11256 1.12843 1.13686 1.14481 1.16613 1.16674 1.17889 1.18174 1.20109 1.21218 1.22298 1.23177 1.23676 1.25316 1.25881 1.26860 1.28142 1.29292 1.30628 1.31300 1.32844 1.33632 1.34378 1.35891 1.39262 1.41530 1.42090 1.43150 1.45347 1.46350 1.46495 1.48843 1.49391 1.49903 1.50679 1.51713 1.52814 1.52891 1.53625 1.54410 1.55196 1.55425 1.55801 1.56583 1.57748 1.58626 1.59734 1.60452 1.60950 1.63102 1.63367 1.65044 1.65525 1.66053 1.66477 1.68223 1.68329 1.69118 1.69376 1.70645 1.72464 1.73069 1.73598 1.74619 1.75850 1.76478 1.77448 1.78626 1.79228 1.80231 1.81991 1.82749 1.83306 1.83578 1.84562 1.85560 1.86247 1.86459 1.87600 1.88991 1.89999 1.90984 1.91627 1.93098 1.94937 1.95593 1.96256 1.98457 1.99287 2.00472 2.01123 2.02313 2.02656 2.04206 2.05176 2.05847 2.07472 2.10818 2.10995 2.12473 2.13170 2.15123 2.16605 2.17471 2.20342 2.23342 2.23507 2.23632 2.24758 2.26113 2.26707 2.27569 2.29681 2.30961 2.31074 2.32693 2.33208 2.36090 2.36421 2.38864 2.39515 2.39631 2.42150 2.44130 2.44438 2.45747 2.46184 2.46912 2.48298 2.50396 2.51678 2.52641 2.52933 2.53643 2.54460 2.54788 2.55060 2.55502 2.57217 2.58106 2.58892 2.59683 2.60184 2.62270 2.62785 2.63992 2.65345 2.66277 2.67277 2.68765 2.70759 2.72201 2.72420 2.73183 2.74214 2.75211 2.76412 2.77579 2.77877 2.78570 2.79589 2.80116 2.81726 2.82654 2.83138 2.84001 2.85170 2.87075 2.87808 2.88538 2.91095 2.91988 2.93066 2.94204 2.95606 2.97658 2.99912 3.02918 3.04340 3.04905 3.07549 3.08913 3.11440 3.12282 3.12719 3.13417 3.15182 3.16201 3.17895 3.21514 3.22165 3.25930 3.27286 3.29035 3.30409 3.32490 3.33366 3.45435 3.45684 3.52854 3.54412 3.55827 3.60490 3.63867 3.67714 3.69668 3.72616 3.77562 3.77985 3.79808 3.80420 3.81558 3.82521 3.83228 3.84770 3.86042 3.89038 3.93607 3.95251 4.02424 4.04031 4.06370 4.12605 4.15347 4.19542 4.25573 4.29564 4.30418 4.39745 4.46837 4.65900 4.80804 4.81155 5.15229 5.19370 5.41734 5.43709 5.69253 9.76593 9.79786 23.47990 23.72311 23.79857 23.81886 23.85947 23.91597 23.93141 23.95296 23.97616 23.98419 23.99531 24.00334 24.05211 24.13215 24.21691 25.82354 25.88147 26.09605 26.25325 26.58571 26.70080 35.49970 35.52889 35.68852 49.97029 215.75730 215.79596 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.461562 0.431375 -0.159872 0.210464 -0.091951 -0.066358 0.637958 -0.308808 -0.551129 -0.550091 -0.580663 -0.696113 -0.789137 0.734185 -0.131430 -0.152854 -0.416179 -0.083573 -0.578456 -0.520861 0.513200 0.139418 0.151254 0.145739 0.139715 0.139607 0.133997 0.172096 0.149480 0.165735 0.146497 0.165809 0.253211 0.163164 0.156972 0.144808 0.169257 0.151971 0.00000 -0.3665 -0.9407 -0.3531 1.0695 -146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922 -2.1259 6.4979 -4.3719 -0.9630 -6.6689 4.4922 1.0719 16.4445 -4.3825 9.6782 -6.2460 -29.0677 -20.2256 -18.6122 23.1831 -9.4989 -8144.4443 -2239.3932 -858.1011 44.8550 -42.3886 69.1889 59.4882 -5.5132 42.9227 -1658.0795 -1527.3580 -568.9833 29.5119 8.6599 -18.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Wavefunction diniconazole_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9992778 RMSD=2.028e-09 Dipole=-0.1531353,0.3717925,0.123999 Quadrupole=-1.8434148,5.0513604,-3.2079456,0.6837212,4.9233356,3.184667 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.5168708899 2.9059552563 0.4070792811 0 -5.5046500565 -0.7164870069 -0.0656079755 0 3.392608424 -0.464940213 -1.8164765787 0 1.2494034169 -1.1660375034 0.139459632 0 1.8940752406 -2.2987117245 -0.2672175391 0 0.8058340604 -2.6682641379 1.6782181992 0 3.69578415 0.8891040853 0.246120371 0 2.776793747 0.488782896 -0.9554872807 0 2.9659825047 1.9181399987 1.1257339765 0 4.9557235169 1.5366999993 -0.360251007 0 4.123316185 -0.3198495342 1.0967724557 0 1.3679356887 0.0596590179 -0.5838035692 0 0.2804784604 0.7826528936 -0.8757031017 0 -1.125699367 0.4065054088 -0.6500933426 0 0.6126292616 -1.4175208629 1.3101152987 0 -2.0487566872 1.3082452138 -0.1021392332 0 -1.6109658674 -0.8573746736 -1.0231951216 0 1.5929231297 -3.1650298384 0.6846297815 0 -3.3882082887 0.9794166636 0.0828877058 0 -2.9408929216 -1.2127179473 -0.8498098713 0 -3.8204100261 -0.2863861308 -0.2940881877 0 2.6584855064 1.3911536004 -1.5623204883 0 3.6398674112 2.2981635025 1.8984387629 0 2.6186795364 2.7729500086 0.5365325672 0 2.0961077166 1.4846398191 1.6263376424 0 5.6518961591 1.8279153114 0.4314803084 0 4.7019978163 2.4357512904 -0.931207807 0 5.4625095086 0.8407629514 -1.0310044819 0 4.8578879702 -0.0005844062 1.8415725526 0 4.5893609529 -1.0904134557 0.4796102702 0 3.2887975224 -0.7691512788 1.6377697184 0 0.4487393617 1.7575307184 -1.3201398788 0 3.1902112616 -1.3535960957 -1.4836705317 0 0.0403087299 -0.6677244161 1.8321177902 0 -0.9241471281 -1.567695517 -1.4671770553 0 1.9509014452 -4.1826639834 0.6603483819 0 -4.0744317718 1.6941622948 0.5151767284 0 -3.2957419266 -2.1909941483 -1.1455717438 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5169,2.906,.4071;-5.5046,-.7165,-.0656;3.3926,-.4649,-1.8165;1.2494,-1.166,.1395;1.8941,-2.2987,-.2672;.8058,-2.6683,1.6782;3.6958,.8891,.2461;2.7768,.4888,-.9555;2.966,1.9181,1.1257;4.9557,1.5367,-.3603;4.1233,-.3199,1.0968;1.3679,.0597,-.5838;.2805,.7827,-.8757;-1.1257,.4065,-.6501;.6126,-1.4175,1.3101;-2.0488,1.3082,-.1021;-1.611,-.8574,-1.0232;1.5929,-3.165,.6846;-3.3882,.9794,.0829;-2.9409,-1.2127,-.8498;-3.8204,-.2864,-.2941;2.6585,1.3912,-1.5623;3.6399,2.2982,1.8984;2.6187,2.7729,.5365;2.0961,1.4846,1.6263;5.6519,1.8279,.4315;4.702,2.4358,-.9312;5.4625,.8408,-1.031;4.8579,-.0006,1.8416;4.5894,-1.0904,.4796;3.2888,-.7692,1.6378;.4487,1.7575,-1.3201;3.1902,-1.3536,-1.4837;.0403,-.6677,1.8321;-.9241,-1.5677,-1.4672;1.9509,-4.1827,.6603;-4.0744,1.6942,.5152;-3.2957,-2.191,-1.1456; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF1/opt- #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 diniconazole_Z CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1960.6940071993 38 38 38 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 -0.0492088312 0.000000 5.408133 0.000000 6.356896 9.071385 0.000000 4.930012 6.772104 2.985055 0.000000 6.259216 7.568700 2.829933 1.365262 0.000000 6.171116 6.831733 4.874313 2.195727 2.259548 0.000000 5.591544 9.344682 2.485892 3.196836 3.697545 4.801831 0.000000 5.112227 8.415870 1.424822 2.504049 3.003836 4.559390 1.564820 0.000000 4.646312 8.950540 3.810208 3.664905 4.568494 5.099665 1.537935 2.531864 0.000000 6.660190 10.704349 2.927539 4.614251 4.908434 6.249693 1.540946 2.490014 2.512512 0.000000 6.534004 9.705987 3.006993 3.145132 3.278091 4.105949 1.538818 2.584333 2.519694 2.502518 0.000000 4.171973 6.935659 2.427753 1.428108 2.436999 3.588073 2.606843 1.518939 2.988348 3.886367 3.249690 0.000000 3.063398 6.030869 3.482369 2.401409 3.531113 4.325198 3.596406 2.514819 3.536526 4.763632 4.457979 1.338091 0.000000 2.741875 4.558283 4.747101 2.955909 4.072325 4.313475 4.927758 3.915289 4.709614 6.192338 5.579543 2.518514 1.472998 0.000000 4.903335 6.309134 4.290836 1.356156 2.215080 1.318024 3.994803 3.667500 4.086429 5.511807 3.684470 2.517832 3.119117 3.192378 0.000000 1.759228 4.005505 5.974244 4.130170 5.346336 5.208741 5.770330 4.968466 5.198774 7.012956 6.494811 3.669435 2.509977 1.401936 4.062910 0.000000 4.027057 4.012181 5.081246 3.103023 3.864488 4.051898 5.729131 4.590115 5.768001 7.020862 6.137197 3.147677 2.507789 1.404308 3.271464 2.393724 0.000000 6.826764 7.545447 4.096936 2.100283 1.321822 1.361434 4.588062 4.176348 5.283794 5.874220 3.829857 3.472486 4.443124 4.682762 2.099046 5.821600 4.301958 0.000000 2.705283 2.716149 7.188409 5.110148 6.226654 5.782789 7.086448 6.271060 6.507263 8.374254 7.690192 4.889922 3.796956 2.446311 4.822665 1.391580 2.784926 6.507703 0.000000 4.535535 2.726549 6.450338 4.305742 4.989560 4.748421 7.047283 5.966424 6.971099 8.375889 7.381697 4.500634 3.789381 2.440635 4.163501 2.776720 1.387457 5.169286 2.423937 0.000000 3.998621 1.753241 7.374089 5.163793 6.058508 5.564663 7.626715 6.675435 7.275366 8.963735 8.064639 5.207938 4.277664 2.805050 4.848172 2.391328 2.395677 6.208756 1.389664 1.393007 0.000000 4.858679 8.562656 2.012117 3.379467 3.984560 5.514733 2.144411 1.093854 2.756430 2.596817 3.484829 2.096638 2.548850 4.015189 4.508333 4.929212 4.855384 5.190666 6.280027 6.216177 6.811655 0.000000 5.402362 9.826892 4.636429 4.561690 5.372999 5.722381 2.172264 3.487642 1.093440 2.722679 2.780357 4.041547 4.612822 5.725733 4.828727 6.110867 6.787092 5.959010 7.377613 7.948935 8.194072 3.709802 0.000000 4.139713 8.861559 4.076708 4.189058 5.185829 5.847792 2.189376 2.732863 1.094750 2.791829 3.484711 3.190840 3.379775 4.585686 4.709853 4.933378 5.788083 6.027745 6.285321 6.979709 7.177140 2.513191 1.767211 0.000000 4.069440 8.091919 4.163502 3.154965 4.235578 4.349035 2.195137 2.849717 1.093256 3.482334 2.765175 2.728650 3.170095 4.089566 3.274636 4.494291 5.123227 4.770685 5.719721 6.227232 6.467592 3.239220 1.766084 1.766494 0.000000 7.249413 11.453803 3.926179 5.332070 5.624806 6.727132 2.177636 3.461671 2.775655 1.093756 2.718835 4.744455 5.626138 7.008995 6.057975 7.736592 7.878834 6.439631 9.086526 9.204520 9.732487 3.623053 2.534040 3.178762 3.766849 0.000000 6.378592 10.717347 3.303364 5.102903 5.544407 6.931102 2.188763 2.738190 2.740927 1.094834 3.470002 4.108829 4.720768 6.177291 6.049312 6.894296 7.120860 6.606514 8.282556 8.469459 8.969247 2.380216 3.025550 2.570638 3.773104 1.768810 0.000000 7.419222 11.119155 2.570276 4.811185 4.813875 6.429447 2.180528 2.709735 3.470578 1.091362 2.769096 4.192332 5.184683 6.613484 5.839694 7.582905 7.274461 5.827819 8.921613 8.652560 9.380091 2.906506 3.745354 3.778609 4.336900 1.774598 1.769838 0.000000 7.151454 10.560873 3.967870 4.156517 4.302624 4.854106 2.165063 3.520508 2.788052 2.687162 1.093734 4.250394 5.380495 6.494416 4.506925 7.293339 7.126504 4.691719 8.488314 8.338692 8.941789 4.284950 2.602124 3.796008 3.143191 2.441766 3.694367 3.053708 0.000000 7.298102 10.115638 2.663728 3.358085 3.046687 4.270989 2.184373 2.799780 3.479113 2.782322 1.091721 3.582052 4.889961 6.014891 4.075676 7.082133 6.384104 3.650302 8.251254 7.647682 8.483473 3.749125 3.794347 4.337327 3.763269 3.106113 3.799596 2.602650 1.764873 0.000000 6.173772 8.957064 3.469170 2.561558 2.813144 3.126239 2.202757 2.927376 2.754619 3.476734 1.091316 3.051561 4.216115 5.109234 2.773016 5.986012 5.576397 3.086211 7.075136 6.722637 7.382816 3.912133 3.098325 3.769385 2.549944 3.712698 4.343752 3.799895 1.759055 1.770878 0.000000 2.857584 6.567911 3.721840 3.364334 4.432916 5.357735 3.708185 2.676290 3.513489 4.613357 4.864102 2.066369 1.084538 2.180158 4.126264 2.814759 3.341899 5.436898 4.158860 4.531357 4.843141 2.252967 4.564519 3.030998 3.386742 5.490534 4.324518 5.105091 5.703331 5.338037 4.816563 0.000000 6.623846 8.832747 0.970275 2.537019 2.013199 4.172667 2.877062 1.960676 4.190886 3.568321 2.932235 2.475427 3.660564 4.734965 3.801744 6.036623 4.848667 3.245635 7.153507 6.165392 7.190470 2.796886 4.997620 4.629930 4.350264 4.455301 4.117022 3.191153 3.958412 2.425151 3.177213 4.149882 0.000000 4.150510 5.860914 4.958959 2.138999 3.240953 2.147527 4.278037 4.073893 3.968027 5.816122 4.163256 2.851027 3.081164 2.945321 1.078069 3.465545 3.303859 3.156561 4.186599 4.046890 4.423948 4.755632 4.664516 4.490521 2.983509 6.299200 6.244908 6.314528 4.863562 4.764643 3.255877 3.998175 4.624582 0.000000 4.886482 4.865178 4.469056 2.732569 3.149074 3.754677 5.505907 4.264727 5.831582 6.740581 5.797227 2.946570 2.706493 2.146094 3.177670 3.376257 1.083234 3.676601 3.868085 2.138788 3.377311 4.647483 6.863124 5.950435 5.292308 7.640643 6.925919 6.839613 6.843653 5.866562 5.294079 3.600495 4.119958 3.553234 0.000000 7.895449 8.253887 4.694108 3.140615 2.100687 2.154216 5.379501 5.011531 6.202160 6.540772 4.453222 4.459268 5.459317 5.678310 3.139934 6.835842 5.155460 1.079035 7.448935 5.918683 7.028511 6.042216 6.810771 6.988693 5.750874 7.062351 7.342003 6.358214 5.228351 4.068925 3.794389 6.439312 3.759831 4.168718 4.430613 0.000000 2.832180 2.862528 8.115111 6.055174 7.223452 6.648340 7.816442 7.110210 7.070387 9.073857 8.461535 5.787808 4.661613 3.422125 5.681817 2.152527 3.865953 7.467220 1.081036 3.405591 2.154532 7.052658 7.860575 6.779526 6.273287 9.727608 8.925676 9.699083 9.187918 9.100353 7.845080 4.881750 8.127685 4.923813 4.949115 8.418005 0.000000 5.617295 2.867014 6.939986 4.833238 5.264723 5.002450 7.765645 6.640258 7.826430 9.088405 7.973187 5.208734 4.658837 3.420758 4.680174 3.858549 2.152205 5.310125 3.401348 1.081858 2.151240 6.961199 8.804613 7.902569 7.089838 9.934735 9.242108 9.268853 8.955591 8.125721 7.288675 5.444489 6.548522 4.724005 2.473134 5.895368 4.296380 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5598,-2.9046,-.5473;-5.6148,.641,-.0637;3.2405,.4705,1.8974;1.1343,1.1986,-.0886;1.7509,2.328,.3679;.7043,2.7404,-1.5917;3.6148,-.8151,-.1971;2.6608,-.4657,.9931;2.9229,-1.8276,-1.1251;4.8698,-1.4618,.4203;4.0435,.4257,-1;1.2547,-.0467,.5999;.1721,-.7946,.843;-1.234,-.433,.5943;.5221,1.4762,-1.2665;-2.1291,-1.3314,-.0033;-1.7481,.8113,.9934;1.4591,3.2184,-.5645;-3.4687,-1.0174,-.2112;-3.0789,1.1517,.7981;-3.9299,.2296,.1931;2.5422,-1.3879,1.5692;3.6212,-2.1735,-1.8922;2.575,-2.7052,-.5708;2.0586,-1.3922,-1.6337;5.5895,-1.7181,-.3625;4.6167,-2.3817,.9573;5.3492,-.7792,1.124;4.8009,.1405,-1.7358;4.4823,1.184,-.3485;3.2153,.8787,-1.5476;.345,-1.78,1.2617;3.0321,1.3657,1.5867;-.0255,.7342,-1.8248;-1.0835,1.518,1.4754;1.8003,4.2401,-.5006;-4.1329,-1.7288,-.6817;-3.4563,2.115,1.1145; 0.4560106 0.1535971 0.1287418 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= 580 RedAO= T EigKep= 1.20D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.50D-07 NBFU= 577 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= 596 593 593 596 596 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99927778705 -1741.99927778713 -0.000000000075 -1741.99927779 2 1.736325883961e+03 -8.018598088740e+03 2.579628128624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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 4.4285 279.97 0.3359 0.000 85 86 0.68027 85 87 -0.10755 -1741.83653227 2 Singlet-A 4.6384 267.30 0.0212 0.000 83 86 0.37501 84 86 0.29209 85 87 0.49826 3 Singlet-A 4.8195 257.25 0.0201 0.000 83 86 -0.30978 84 86 0.60736 85 87 -0.10419 4 Singlet-A 5.1494 240.77 0.0300 0.000 82 86 0.28661 83 86 0.41084 84 86 0.12415 85 87 -0.34432 85 88 -0.29778 5 Singlet-A 5.3227 232.93 0.0693 0.000 82 86 -0.22169 83 86 0.24251 84 86 0.10900 85 87 -0.24546 85 88 0.52337 6 Singlet-A 5.4691 226.70 0.0682 0.000 80 86 0.37018 80 88 0.10556 82 86 0.46232 83 87 0.12759 84 87 0.16057 85 88 0.22987 7 Singlet-A 5.4786 226.31 0.0097 0.000 80 86 -0.34038 80 88 -0.14058 81 86 0.48197 82 86 0.25534 85 88 0.15704 8 Singlet-A 5.5405 223.78 0.0006 0.000 85 89 0.68020 9 Singlet-A 5.6539 219.29 0.0528 0.000 80 86 0.38031 81 86 0.40870 84 87 -0.33656 85 91 -0.18601 10 Singlet-A 5.6803 218.27 0.0175 0.000 80 86 0.17139 81 86 0.17321 82 86 -0.16389 82 87 0.10323 83 87 -0.23089 83 88 0.14042 84 87 0.52802 84 88 0.12411 PT49360.100S Tue Jul 6 18:08:01 2021 -101.57710 -101.57238 -19.12202 -14.42989 -14.36729 -14.33023 -10.26899 -10.26573 -10.26424 -10.25156 -10.24504 -10.24313 -10.22773 -10.21721 -10.21521 -10.21451 -10.21141 -10.19441 -10.16771 -10.16166 -10.15867 -9.49178 -9.48692 -7.25635 -7.25159 -7.24666 -7.24619 -7.24174 -7.24133 -1.11068 -1.03025 -0.93990 -0.93151 -0.89676 -0.88144 -0.85241 -0.82999 -0.81121 -0.77705 -0.76234 -0.69765 -0.69470 -0.69278 -0.67592 -0.65494 -0.64707 -0.62378 -0.60443 -0.56740 -0.55052 -0.53914 -0.52104 -0.51079 -0.50454 -0.48436 -0.48057 -0.47212 -0.46463 -0.46276 -0.45608 -0.44605 -0.44102 -0.43223 -0.42231 -0.40619 -0.39967 -0.39808 -0.38477 -0.38384 -0.38142 -0.37256 -0.37224 -0.35580 -0.34831 -0.34143 -0.33966 -0.33684 -0.33380 -0.32117 -0.30732 -0.30588 -0.29770 -0.28226 -0.27883 -0.25621 -0.07417 -0.05181 -0.03639 -0.02084 -0.00979 -0.00382 0.00300 0.00940 0.01185 0.01454 0.01807 0.02081 0.02556 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0.54259 0.54755 0.55507 0.56012 0.56736 0.57826 0.58490 0.58711 0.59071 0.59917 0.60167 0.60647 0.60898 0.62096 0.62623 0.63011 0.63239 0.63447 0.64020 0.65420 0.65557 0.66260 0.66920 0.67361 0.67843 0.67937 0.68358 0.68706 0.69686 0.70029 0.70364 0.71403 0.71901 0.72472 0.72743 0.73381 0.73542 0.74414 0.74710 0.75657 0.76109 0.77134 0.77291 0.77953 0.78416 0.79927 0.80702 0.82291 0.82503 0.82997 0.84159 0.84527 0.84871 0.84983 0.85417 0.86138 0.87056 0.87546 0.88027 0.88736 0.89580 0.89928 0.90938 0.91288 0.92606 0.93044 0.93292 0.94423 0.95022 0.95417 0.96066 0.96632 0.97220 0.98326 0.98759 0.99985 1.00829 1.01884 1.02130 1.03303 1.03919 1.06277 1.06806 1.07062 1.08061 1.09228 1.10476 1.11256 1.12843 1.13686 1.14481 1.16613 1.16674 1.17889 1.18174 1.20109 1.21218 1.22298 1.23177 1.23676 1.25316 1.25881 1.26860 1.28142 1.29292 1.30628 1.31300 1.32844 1.33632 1.34378 1.35891 1.39262 1.41530 1.42090 1.43150 1.45347 1.46350 1.46495 1.48843 1.49391 1.49903 1.50679 1.51713 1.52814 1.52891 1.53625 1.54410 1.55196 1.55425 1.55801 1.56583 1.57748 1.58626 1.59734 1.60452 1.60950 1.63102 1.63367 1.65044 1.65525 1.66053 1.66477 1.68223 1.68329 1.69118 1.69376 1.70645 1.72464 1.73069 1.73598 1.74619 1.75850 1.76478 1.77448 1.78626 1.79228 1.80231 1.81991 1.82749 1.83306 1.83578 1.84562 1.85560 1.86247 1.86459 1.87600 1.88991 1.89999 1.90984 1.91627 1.93098 1.94937 1.95593 1.96256 1.98457 1.99287 2.00472 2.01123 2.02313 2.02656 2.04206 2.05176 2.05847 2.07472 2.10818 2.10995 2.12473 2.13170 2.15123 2.16605 2.17471 2.20342 2.23342 2.23507 2.23632 2.24758 2.26113 2.26707 2.27569 2.29681 2.30961 2.31074 2.32693 2.33208 2.36090 2.36421 2.38864 2.39515 2.39631 2.42150 2.44130 2.44438 2.45747 2.46184 2.46912 2.48298 2.50396 2.51678 2.52641 2.52933 2.53643 2.54460 2.54788 2.55060 2.55502 2.57217 2.58106 2.58892 2.59683 2.60184 2.62270 2.62785 2.63992 2.65345 2.66277 2.67277 2.68765 2.70759 2.72201 2.72420 2.73183 2.74214 2.75211 2.76412 2.77579 2.77877 2.78570 2.79589 2.80116 2.81726 2.82654 2.83138 2.84001 2.85170 2.87075 2.87808 2.88538 2.91095 2.91988 2.93066 2.94204 2.95606 2.97658 2.99912 3.02918 3.04340 3.04905 3.07549 3.08913 3.11440 3.12282 3.12719 3.13417 3.15182 3.16201 3.17895 3.21514 3.22165 3.25930 3.27286 3.29035 3.30409 3.32490 3.33366 3.45435 3.45684 3.52854 3.54412 3.55827 3.60490 3.63867 3.67714 3.69668 3.72616 3.77562 3.77985 3.79808 3.80420 3.81558 3.82521 3.83228 3.84770 3.86042 3.89038 3.93607 3.95251 4.02424 4.04031 4.06370 4.12605 4.15347 4.19542 4.25573 4.29564 4.30418 4.39745 4.46837 4.65900 4.80804 4.81155 5.15229 5.19370 5.41734 5.43709 5.69253 9.76593 9.79786 23.47990 23.72311 23.79857 23.81886 23.85947 23.91597 23.93141 23.95296 23.97616 23.98419 23.99531 24.00334 24.05211 24.13215 24.21691 25.82354 25.88147 26.09605 26.25325 26.58571 26.70080 35.49970 35.52889 35.68852 49.97029 215.75730 215.79596 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.461562 0.431375 -0.159872 0.210464 -0.091951 -0.066358 0.637958 -0.308808 -0.551129 -0.550091 -0.580664 -0.696113 -0.789137 0.734185 -0.131430 -0.152854 -0.416179 -0.083573 -0.578456 -0.520861 0.513200 0.139418 0.151254 0.145739 0.139715 0.139607 0.133997 0.172096 0.149480 0.165735 0.146497 0.165809 0.253211 0.163164 0.156972 0.144808 0.169257 0.151971 -0.00000 -0.3665 -0.9407 -0.3531 1.0695 -146.2298 -137.6060 -148.4758 -0.9630 -6.6689 4.4922 -2.1259 6.4979 -4.3719 -0.9630 -6.6689 4.4922 1.0719 16.4445 -4.3825 9.6782 -6.2460 -29.0677 -20.2256 -18.6122 23.1831 -9.4989 -8144.4444 -2239.3932 -858.1011 44.8550 -42.3886 69.1889 59.4882 -5.5132 42.9227 -1658.0795 -1527.3580 -568.9833 29.5119 8.6599 -18.3679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9992778 RMSD=5.112e-10 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.5168708899 2.9059552563 0.4070792811 0 -5.5046500565 -0.7164870069 -0.0656079755 0 3.392608424 -0.464940213 -1.8164765787 0 1.2494034169 -1.1660375034 0.139459632 0 1.8940752406 -2.2987117245 -0.2672175391 0 0.8058340604 -2.6682641379 1.6782181992 0 3.69578415 0.8891040853 0.246120371 0 2.776793747 0.488782896 -0.9554872807 0 2.9659825047 1.9181399987 1.1257339765 0 4.9557235169 1.5366999993 -0.360251007 0 4.123316185 -0.3198495342 1.0967724557 0 1.3679356887 0.0596590179 -0.5838035692 0 0.2804784604 0.7826528936 -0.8757031017 0 -1.125699367 0.4065054088 -0.6500933426 0 0.6126292616 -1.4175208629 1.3101152987 0 -2.0487566872 1.3082452138 -0.1021392332 0 -1.6109658674 -0.8573746736 -1.0231951216 0 1.5929231297 -3.1650298384 0.6846297815 0 -3.3882082887 0.9794166636 0.0828877058 0 -2.9408929216 -1.2127179473 -0.8498098713 0 -3.8204100261 -0.2863861308 -0.2940881877 0 2.6584855064 1.3911536004 -1.5623204883 0 3.6398674112 2.2981635025 1.8984387629 0 2.6186795364 2.7729500086 0.5365325672 0 2.0961077166 1.4846398191 1.6263376424 0 5.6518961591 1.8279153114 0.4314803084 0 4.7019978163 2.4357512904 -0.931207807 0 5.4625095086 0.8407629514 -1.0310044819 0 4.8578879702 -0.0005844062 1.8415725526 0 4.5893609529 -1.0904134557 0.4796102702 0 3.2887975224 -0.7691512788 1.6377697184 0 0.4487393617 1.7575307184 -1.3201398788 0 3.1902112616 -1.3535960957 -1.4836705317 0 0.0403087299 -0.6677244161 1.8321177902 0 -0.9241471281 -1.567695517 -1.4671770553 0 1.9509014452 -4.1826639834 0.6603483819 0 -4.0744317718 1.6941622948 0.5151767284 0 -3.2957419266 -2.1909941483 -1.1455717438 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5169,2.906,.4071;-5.5046,-.7165,-.0656;3.3926,-.4649,-1.8165;1.2494,-1.166,.1395;1.8941,-2.2987,-.2672;.8058,-2.6683,1.6782;3.6958,.8891,.2461;2.7768,.4888,-.9555;2.966,1.9181,1.1257;4.9557,1.5367,-.3603;4.1233,-.3199,1.0968;1.3679,.0597,-.5838;.2805,.7827,-.8757;-1.1257,.4065,-.6501;.6126,-1.4175,1.3101;-2.0488,1.3082,-.1021;-1.611,-.8574,-1.0232;1.5929,-3.165,.6846;-3.3882,.9794,.0829;-2.9409,-1.2127,-.8498;-3.8204,-.2864,-.2941;2.6585,1.3912,-1.5623;3.6399,2.2982,1.8984;2.6187,2.7729,.5365;2.0961,1.4846,1.6263;5.6519,1.8279,.4315;4.702,2.4358,-.9312;5.4625,.8408,-1.031;4.8579,-.0006,1.8416;4.5894,-1.0904,.4796;3.2888,-.7692,1.6378;.4487,1.7575,-1.3201;3.1902,-1.3536,-1.4837;.0403,-.6677,1.8321;-.9241,-1.5677,-1.4672;1.9509,-4.1827,.6603;-4.0744,1.6942,.5152;-3.2957,-2.191,-1.1456; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/gas/CONF1/opt- #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 diniconazole_Z CONF1 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1960.6940071993 38 38 38 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 -0.0492088312 0.000000 5.408133 0.000000 6.356896 9.071385 0.000000 4.930012 6.772104 2.985055 0.000000 6.259216 7.568700 2.829933 1.365262 0.000000 6.171116 6.831733 4.874313 2.195727 2.259548 0.000000 5.591544 9.344682 2.485892 3.196836 3.697545 4.801831 0.000000 5.112227 8.415870 1.424822 2.504049 3.003836 4.559390 1.564820 0.000000 4.646312 8.950540 3.810208 3.664905 4.568494 5.099665 1.537935 2.531864 0.000000 6.660190 10.704349 2.927539 4.614251 4.908434 6.249693 1.540946 2.490014 2.512512 0.000000 6.534004 9.705987 3.006993 3.145132 3.278091 4.105949 1.538818 2.584333 2.519694 2.502518 0.000000 4.171973 6.935659 2.427753 1.428108 2.436999 3.588073 2.606843 1.518939 2.988348 3.886367 3.249690 0.000000 3.063398 6.030869 3.482369 2.401409 3.531113 4.325198 3.596406 2.514819 3.536526 4.763632 4.457979 1.338091 0.000000 2.741875 4.558283 4.747101 2.955909 4.072325 4.313475 4.927758 3.915289 4.709614 6.192338 5.579543 2.518514 1.472998 0.000000 4.903335 6.309134 4.290836 1.356156 2.215080 1.318024 3.994803 3.667500 4.086429 5.511807 3.684470 2.517832 3.119117 3.192378 0.000000 1.759228 4.005505 5.974244 4.130170 5.346336 5.208741 5.770330 4.968466 5.198774 7.012956 6.494811 3.669435 2.509977 1.401936 4.062910 0.000000 4.027057 4.012181 5.081246 3.103023 3.864488 4.051898 5.729131 4.590115 5.768001 7.020862 6.137197 3.147677 2.507789 1.404308 3.271464 2.393724 0.000000 6.826764 7.545447 4.096936 2.100283 1.321822 1.361434 4.588062 4.176348 5.283794 5.874220 3.829857 3.472486 4.443124 4.682762 2.099046 5.821600 4.301958 0.000000 2.705283 2.716149 7.188409 5.110148 6.226654 5.782789 7.086448 6.271060 6.507263 8.374254 7.690192 4.889922 3.796956 2.446311 4.822665 1.391580 2.784926 6.507703 0.000000 4.535535 2.726549 6.450338 4.305742 4.989560 4.748421 7.047283 5.966424 6.971099 8.375889 7.381697 4.500634 3.789381 2.440635 4.163501 2.776720 1.387457 5.169286 2.423937 0.000000 3.998621 1.753241 7.374089 5.163793 6.058508 5.564663 7.626715 6.675435 7.275366 8.963735 8.064639 5.207938 4.277664 2.805050 4.848172 2.391328 2.395677 6.208756 1.389664 1.393007 0.000000 4.858679 8.562656 2.012117 3.379467 3.984560 5.514733 2.144411 1.093854 2.756430 2.596817 3.484829 2.096638 2.548850 4.015189 4.508333 4.929212 4.855384 5.190666 6.280027 6.216177 6.811655 0.000000 5.402362 9.826892 4.636429 4.561690 5.372999 5.722381 2.172264 3.487642 1.093440 2.722679 2.780357 4.041547 4.612822 5.725733 4.828727 6.110867 6.787092 5.959010 7.377613 7.948935 8.194072 3.709802 0.000000 4.139713 8.861559 4.076708 4.189058 5.185829 5.847792 2.189376 2.732863 1.094750 2.791829 3.484711 3.190840 3.379775 4.585686 4.709853 4.933378 5.788083 6.027745 6.285321 6.979709 7.177140 2.513191 1.767211 0.000000 4.069440 8.091919 4.163502 3.154965 4.235578 4.349035 2.195137 2.849717 1.093256 3.482334 2.765175 2.728650 3.170095 4.089566 3.274636 4.494291 5.123227 4.770685 5.719721 6.227232 6.467592 3.239220 1.766084 1.766494 0.000000 7.249413 11.453803 3.926179 5.332070 5.624806 6.727132 2.177636 3.461671 2.775655 1.093756 2.718835 4.744455 5.626138 7.008995 6.057975 7.736592 7.878834 6.439631 9.086526 9.204520 9.732487 3.623053 2.534040 3.178762 3.766849 0.000000 6.378592 10.717347 3.303364 5.102903 5.544407 6.931102 2.188763 2.738190 2.740927 1.094834 3.470002 4.108829 4.720768 6.177291 6.049312 6.894296 7.120860 6.606514 8.282556 8.469459 8.969247 2.380216 3.025550 2.570638 3.773104 1.768810 0.000000 7.419222 11.119155 2.570276 4.811185 4.813875 6.429447 2.180528 2.709735 3.470578 1.091362 2.769096 4.192332 5.184683 6.613484 5.839694 7.582905 7.274461 5.827819 8.921613 8.652560 9.380091 2.906506 3.745354 3.778609 4.336900 1.774598 1.769838 0.000000 7.151454 10.560873 3.967870 4.156517 4.302624 4.854106 2.165063 3.520508 2.788052 2.687162 1.093734 4.250394 5.380495 6.494416 4.506925 7.293339 7.126504 4.691719 8.488314 8.338692 8.941789 4.284950 2.602124 3.796008 3.143191 2.441766 3.694367 3.053708 0.000000 7.298102 10.115638 2.663728 3.358085 3.046687 4.270989 2.184373 2.799780 3.479113 2.782322 1.091721 3.582052 4.889961 6.014891 4.075676 7.082133 6.384104 3.650302 8.251254 7.647682 8.483473 3.749125 3.794347 4.337327 3.763269 3.106113 3.799596 2.602650 1.764873 0.000000 6.173772 8.957064 3.469170 2.561558 2.813144 3.126239 2.202757 2.927376 2.754619 3.476734 1.091316 3.051561 4.216115 5.109234 2.773016 5.986012 5.576397 3.086211 7.075136 6.722637 7.382816 3.912133 3.098325 3.769385 2.549944 3.712698 4.343752 3.799895 1.759055 1.770878 0.000000 2.857584 6.567911 3.721840 3.364334 4.432916 5.357735 3.708185 2.676290 3.513489 4.613357 4.864102 2.066369 1.084538 2.180158 4.126264 2.814759 3.341899 5.436898 4.158860 4.531357 4.843141 2.252967 4.564519 3.030998 3.386742 5.490534 4.324518 5.105091 5.703331 5.338037 4.816563 0.000000 6.623846 8.832747 0.970275 2.537019 2.013199 4.172667 2.877062 1.960676 4.190886 3.568321 2.932235 2.475427 3.660564 4.734965 3.801744 6.036623 4.848667 3.245635 7.153507 6.165392 7.190470 2.796886 4.997620 4.629930 4.350264 4.455301 4.117022 3.191153 3.958412 2.425151 3.177213 4.149882 0.000000 4.150510 5.860914 4.958959 2.138999 3.240953 2.147527 4.278037 4.073893 3.968027 5.816122 4.163256 2.851027 3.081164 2.945321 1.078069 3.465545 3.303859 3.156561 4.186599 4.046890 4.423948 4.755632 4.664516 4.490521 2.983509 6.299200 6.244908 6.314528 4.863562 4.764643 3.255877 3.998175 4.624582 0.000000 4.886482 4.865178 4.469056 2.732569 3.149074 3.754677 5.505907 4.264727 5.831582 6.740581 5.797227 2.946570 2.706493 2.146094 3.177670 3.376257 1.083234 3.676601 3.868085 2.138788 3.377311 4.647483 6.863124 5.950435 5.292308 7.640643 6.925919 6.839613 6.843653 5.866562 5.294079 3.600495 4.119958 3.553234 0.000000 7.895449 8.253887 4.694108 3.140615 2.100687 2.154216 5.379501 5.011531 6.202160 6.540772 4.453222 4.459268 5.459317 5.678310 3.139934 6.835842 5.155460 1.079035 7.448935 5.918683 7.028511 6.042216 6.810771 6.988693 5.750874 7.062351 7.342003 6.358214 5.228351 4.068925 3.794389 6.439312 3.759831 4.168718 4.430613 0.000000 2.832180 2.862528 8.115111 6.055174 7.223452 6.648340 7.816442 7.110210 7.070387 9.073857 8.461535 5.787808 4.661613 3.422125 5.681817 2.152527 3.865953 7.467220 1.081036 3.405591 2.154532 7.052658 7.860575 6.779526 6.273287 9.727608 8.925676 9.699083 9.187918 9.100353 7.845080 4.881750 8.127685 4.923813 4.949115 8.418005 0.000000 5.617295 2.867014 6.939986 4.833238 5.264723 5.002450 7.765645 6.640258 7.826430 9.088405 7.973187 5.208734 4.658837 3.420758 4.680174 3.858549 2.152205 5.310125 3.401348 1.081858 2.151240 6.961199 8.804613 7.902569 7.089838 9.934735 9.242108 9.268853 8.955591 8.125721 7.288675 5.444489 6.548522 4.724005 2.473134 5.895368 4.296380 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5598,-2.9046,-.5473;-5.6148,.641,-.0637;3.2405,.4705,1.8974;1.1343,1.1986,-.0886;1.7509,2.328,.3679;.7043,2.7404,-1.5917;3.6148,-.8151,-.1971;2.6608,-.4657,.9931;2.9229,-1.8276,-1.1251;4.8698,-1.4618,.4203;4.0435,.4257,-1;1.2547,-.0467,.5999;.1721,-.7946,.843;-1.234,-.433,.5943;.5221,1.4762,-1.2665;-2.1291,-1.3314,-.0033;-1.7481,.8113,.9934;1.4591,3.2184,-.5645;-3.4687,-1.0174,-.2112;-3.0789,1.1517,.7981;-3.9299,.2296,.1931;2.5422,-1.3879,1.5692;3.6212,-2.1735,-1.8922;2.575,-2.7052,-.5708;2.0586,-1.3922,-1.6337;5.5895,-1.7181,-.3625;4.6167,-2.3817,.9573;5.3492,-.7792,1.124;4.8009,.1405,-1.7358;4.4823,1.184,-.3485;3.2153,.8787,-1.5476;.345,-1.78,1.2617;3.0321,1.3657,1.5867;-.0255,.7342,-1.8248;-1.0835,1.518,1.4754;1.8003,4.2401,-.5006;-4.1329,-1.7288,-.6817;-3.4563,2.115,1.1145; 0.4560106 0.1535971 0.1287418 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= 988 RedAO= T EigKep= 1.12D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 7.11D-07 NBFU= 984 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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.00409254833 -1742.06515004174 -0.061057493415 -1742.06489970313 0.000250338614 -1742.06557934731 -0.000679644179 -1742.06561021061 -0.000030863298 -1742.06561635863 -0.000006148025 -1742.06561791565 -0.000001557021 -1742.06561798631 -0.000000070653 -1742.06561800208 -0.000000015775 -1742.06561800297 -0.000000000891 -1742.06561800297 0.000000000002 -1742.06561800299 -0.000000000023 -1742.06561800291 0.000000000081 -1742.06561800 13 1.736042954817e+03 -8.018775400004e+03 2.580022028815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT53414.400S Tue Jul 6 19:04:01 2021 -101.57470 -101.57011 -19.12229 -14.42766 -14.36523 -14.32851 -10.26647 -10.26320 -10.26133 -10.24889 -10.24256 -10.24101 -10.22551 -10.21477 -10.21263 -10.21225 -10.20913 -10.19298 -10.16609 -10.15993 -10.15741 -9.48951 -9.48480 -7.25336 -7.24873 -7.24480 -7.24430 -7.24003 -7.23960 -1.10586 -1.02776 -0.93625 -0.92792 -0.89312 -0.87791 -0.84947 -0.82830 -0.80847 -0.77447 -0.75977 -0.69613 -0.69289 -0.69160 -0.67345 -0.65208 -0.64442 -0.62137 -0.60200 -0.56545 -0.54870 -0.53679 -0.51874 -0.50812 -0.50235 -0.48227 -0.47923 -0.47008 -0.46312 -0.46034 -0.45392 -0.44380 -0.44018 -0.43095 -0.42135 -0.40387 -0.39804 -0.39670 -0.38405 -0.38301 -0.38072 -0.37182 -0.37160 -0.35486 -0.34748 -0.34026 -0.33877 -0.33605 -0.33267 -0.32026 -0.30629 -0.30483 -0.29651 -0.28155 -0.27846 -0.25490 -0.07367 -0.05227 -0.03584 -0.02232 -0.01059 -0.00335 0.00215 0.00838 0.01076 0.01313 0.01756 0.01945 0.02438 0.03153 0.03423 0.03658 0.04251 0.04611 0.05028 0.05386 0.05738 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1.81990 1.83305 1.83457 1.84774 1.85051 1.85752 1.86619 1.87152 1.88223 1.88647 1.89379 1.90354 1.91108 1.92215 1.92706 1.93868 1.94939 1.96290 1.96869 1.97946 1.98237 1.99425 2.00790 2.01694 2.02773 2.03433 2.04728 2.05709 2.06556 2.07168 2.08068 2.09330 2.09358 2.09943 2.10974 2.11194 2.12724 2.13837 2.14808 2.14954 2.15887 2.16596 2.16889 2.17291 2.18468 2.18556 2.19445 2.19563 2.20070 2.20550 2.22035 2.22535 2.22849 2.23244 2.26017 2.26499 2.27365 2.28078 2.28274 2.31246 2.31550 2.32198 2.33494 2.34257 2.35352 2.37229 2.37245 2.38189 2.39295 2.39920 2.41034 2.41738 2.43566 2.44317 2.45037 2.45970 2.46525 2.49273 2.49510 2.50599 2.52322 2.52736 2.53344 2.55645 2.56426 2.56698 2.58611 2.59945 2.61793 2.62813 2.63420 2.65192 2.66319 2.69058 2.70178 2.73521 2.75301 2.76485 2.77676 2.78507 2.79219 2.79971 2.80288 2.80802 2.81695 2.82740 2.82903 2.83863 2.85176 2.86217 2.86392 2.86820 2.87521 2.87831 2.89239 2.90078 2.90590 2.90932 2.91842 2.92477 2.93769 2.94859 2.95365 2.95855 2.96442 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4.18513 4.19554 4.20047 4.20939 4.22065 4.24293 4.25373 4.26494 4.28052 4.28448 4.30173 4.30974 4.32832 4.33548 4.34144 4.34836 4.35055 4.36125 4.36266 4.36793 4.38094 4.39133 4.40006 4.40404 4.41490 4.41676 4.43576 4.44217 4.44657 4.45133 4.46526 4.47262 4.48402 4.49032 4.49927 4.51095 4.52416 4.53742 4.54451 4.54670 4.56857 4.57274 4.57968 4.59617 4.60063 4.61758 4.63352 4.64865 4.65615 4.66519 4.67752 4.68213 4.68735 4.70757 4.72359 4.73049 4.76109 4.78270 4.78820 4.79875 4.81488 4.85171 4.85699 4.88234 4.90055 4.90428 4.93814 4.94964 4.96482 4.99361 5.00587 5.00998 5.02004 5.03993 5.07133 5.09596 5.12362 5.14449 5.17294 5.17815 5.18871 5.19872 5.23193 5.24835 5.25600 5.26928 5.27328 5.27838 5.31649 5.35690 5.40041 5.42879 5.44514 5.45958 5.47455 5.48929 5.50602 5.54294 5.55872 5.57544 5.62163 5.66838 5.69599 5.73025 5.74874 5.80428 5.80932 5.82857 5.83472 5.84750 5.85581 5.85950 5.87698 5.91627 5.94080 5.95429 5.95599 5.98810 6.03557 6.07640 6.10070 6.13577 6.18468 6.27923 6.51360 6.52572 6.54969 6.67730 7.08188 7.10350 7.13652 7.16929 7.17651 7.18587 7.19829 7.21873 7.23868 7.24822 7.25120 7.25837 7.26279 7.28510 7.28895 7.32107 7.33448 7.34205 7.34890 7.36922 7.37013 7.38796 7.40055 7.40343 7.41452 7.42696 7.43139 7.44006 7.48837 7.51685 7.54936 7.55383 7.57780 7.60591 7.61255 7.63133 7.63388 7.65989 7.67536 7.71766 7.72724 7.78608 7.79786 7.82678 7.83247 7.85013 7.87720 7.88676 7.91827 7.93628 7.94890 7.95839 7.98037 7.99285 8.00987 8.02587 8.02778 8.04833 8.09791 8.14548 8.18167 8.22295 8.23942 8.29191 8.31391 8.34548 8.38658 8.40978 8.43175 8.52327 8.63944 8.66815 8.73065 8.77024 8.89621 9.32988 10.02720 10.07332 10.19685 10.44197 10.51417 10.53717 10.56842 10.57379 10.67918 10.70328 10.77639 10.92397 10.97606 11.10089 11.30086 11.48274 12.28093 14.47597 14.52792 14.58956 14.88400 15.10640 23.99259 24.31978 24.40727 24.42311 24.44984 24.49724 24.53503 24.89174 24.95439 24.98814 25.14341 25.30736 25.38019 25.70817 25.77306 26.02543 26.16476 27.04107 27.21683 28.11712 28.40950 36.17770 36.21224 36.33154 50.29257 216.03177 216.09256 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.405043 -0.295924 -0.706202 0.046555 -0.726546 -0.856853 -0.676116 0.789874 -0.346826 -0.250728 -0.465905 0.279421 -0.393795 0.575826 0.248953 0.688260 -0.214162 0.442343 -0.777656 -0.872234 1.142686 0.123437 0.142488 0.145652 0.159284 0.147010 0.144625 0.160458 0.145063 0.152548 0.146015 0.158952 0.273154 0.220642 0.158098 0.186606 0.156910 0.153131 -0.00000 -0.3414 -0.9217 -0.2808 1.0222 -145.7691 -137.3890 -147.6339 -0.8777 -6.3442 4.3271 -2.1717 6.2083 -4.0366 -0.8777 -6.3442 4.3271 0.9543 16.5103 -3.4128 9.1299 -6.1951 -27.1550 -19.7458 -18.2576 22.7015 -9.0440 -8131.0933 -2237.2493 -852.7927 46.7349 -38.6320 70.0628 57.5502 -1.9000 41.9101 -1655.7236 -1519.3530 -567.1278 28.4316 8.4990 -17.4523 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-06T00:00:00.000 0 Single Point diniconazole_Z CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.065618 RMSD=4.786e-09 Dipole=-0.1424529,0.3636358,0.0960484 Quadrupole=-1.8636408,4.8268868,-2.963246,0.6187785,4.6790544,3.0707875 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.5168708899 2.9059552563 0.4070792811 0 -5.5046500565 -0.7164870069 -0.0656079755 0 3.392608424 -0.464940213 -1.8164765787 0 1.2494034169 -1.1660375034 0.139459632 0 1.8940752406 -2.2987117245 -0.2672175391 0 0.8058340604 -2.6682641379 1.6782181992 0 3.69578415 0.8891040853 0.246120371 0 2.776793747 0.488782896 -0.9554872807 0 2.9659825047 1.9181399987 1.1257339765 0 4.9557235169 1.5366999993 -0.360251007 0 4.123316185 -0.3198495342 1.0967724557 0 1.3679356887 0.0596590179 -0.5838035692 0 0.2804784604 0.7826528936 -0.8757031017 0 -1.125699367 0.4065054088 -0.6500933426 0 0.6126292616 -1.4175208629 1.3101152987 0 -2.0487566872 1.3082452138 -0.1021392332 0 -1.6109658674 -0.8573746736 -1.0231951216 0 1.5929231297 -3.1650298384 0.6846297815 0 -3.3882082887 0.9794166636 0.0828877058 0 -2.9408929216 -1.2127179473 -0.8498098713 0 -3.8204100261 -0.2863861308 -0.2940881877 0 2.6584855064 1.3911536004 -1.5623204883 0 3.6398674112 2.2981635025 1.8984387629 0 2.6186795364 2.7729500086 0.5365325672 0 2.0961077166 1.4846398191 1.6263376424 0 5.6518961591 1.8279153114 0.4314803084 0 4.7019978163 2.4357512904 -0.931207807 0 5.4625095086 0.8407629514 -1.0310044819 0 4.8578879702 -0.0005844062 1.8415725526 0 4.5893609529 -1.0904134557 0.4796102702 0 3.2887975224 -0.7691512788 1.6377697184 0 0.4487393617 1.7575307184 -1.3201398788 0 3.1902112616 -1.3535960957 -1.4836705317 0 0.0403087299 -0.6677244161 1.8321177902 0 -0.9241471281 -1.567695517 -1.4671770553 0 1.9509014452 -4.1826639834 0.6603483819 0 -4.0744317718 1.6941622948 0.5151767284 0 -3.2957419266 -2.1909941483 -1.1455717438