Gaussian 16 GINC-HAMILTON06 APULGAR Optimization fenbuconazole CONF60 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 88 88 644 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H18ClN4)] C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 1 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7717,-3.8794,.8787;1.7494,3.3143,.2555;3.0619,3.1842,.4794;2.7809,4.989,-.6975;.3875,1.904,-2.643;.7286,1.0802,-.1863;-.5211,.2589,.2134;.7472,2.3576,.6859;2.0127,.2736,-.0232;-.6575,-1.0496,-.561;-1.9311,-1.7626,-.2028;.5547,1.5197,-1.5727;2.8742,.0161,-1.0831;2.3283,-.2309,1.2394;-3.1105,-1.4996,-.894;-1.9681,-2.6836,.8399;4.0299,-.7298,-.8863;3.4843,-.9692,1.4348;1.612,4.4185,-.4666;4.3397,-1.223,.3706;-4.2954,-2.1407,-.5664;-3.1434,-3.3357,1.1831;3.6632,4.2066,-.0994;-4.2997,-3.0592,.4713;-1.406,.8804,.0558;-.4654,.0559,1.2852;-.2088,2.8749,.6232;.9258,2.1057,1.73;.1973,-1.6952,-.3511;-.6461,-.8486,-1.6354;2.6596,.3882,-2.0769;1.6724,-.053,2.0835;3.4499,2.4202,1.0269;-1.0636,-2.9075,1.3932;4.6863,-.9238,-1.7244;3.7134,-1.3509,2.4213;.6467,4.7693,-.7979;5.2401,-1.8038,.5224;-5.2006,-1.9298,-1.1202;-3.1515,-4.0542,1.992;4.732,4.3465,-.0657;-3.1078,-.788,-1.7113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600350/Gau-1844890.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600350/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 fenbuconazole CONF60 octanol 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7336 1.3378 1.4508 1.3265 1.3199 1.0168 1.321 1.3222 1.1495 1.5479 1.5468 1.5252 1.4648 1.5266 1.0927 1.0923 1.0888 1.0888 1.3899 1.3957 1.5029 1.0915 1.0931 1.3921 1.3917 1.3895 1.0827 1.3855 1.0837 1.3865 1.0837 1.3872 1.0837 1.3852 1.0821 1.3888 1.0823 1.0792 1.0822 1.3858 1.0819 1.3857 1.0819 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 124.3258 105.8845 129.7079 107.3492 122.517 130.1166 104.8226 107.5954 111.8111 107.9225 111.4875 106.696 111.0925 113.324 108.3504 108.1052 110.003 110.0608 106.7627 112.6819 106.0293 108.8869 110.4495 110.5865 108.0048 122.5619 118.5738 118.8632 111.1885 109.845 109.8806 109.7027 109.2871 106.8361 120.6646 121.0017 118.325 120.4555 120.8975 118.6468 120.5913 120.5579 118.8507 121.2917 119.7643 118.9415 121.2657 119.8072 118.9248 120.3777 119.4057 120.2166 120.2077 119.5498 120.2419 111.2853 122.0255 126.6888 119.5033 120.2952 120.2013 119.0781 120.2562 120.6641 119.0825 120.231 120.6853 110.6564 122.5651 126.7784 119.4806 119.5642 120.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 5 5 12 12 6 6 1 1 -1 -2 179.8401 estimate D2E/DX2|estimate D2E/DX2 182.8355 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 177.4317 -3.9379 0.4453 179.0757 -75.438 163.6275 47.639 100.7934 -20.1412 -136.1297 -0.3613 179.8302 -177.126 3.0654 -0.3871 179.6691 -178.8769 1.1793 0.1292 179.9268 0.1626 -179.8966 -179.2059 58.4175 -56.9318 -56.4663 -178.8429 65.8078 66.0015 -56.3751 -171.7244 -170.5625 -52.1873 67.3141 66.4989 -175.1259 -55.6245 -54.9576 63.4176 -177.0811 120.6599 -58.9572 -118.845 61.5378 0.0212 -179.596 -176.201 62.1766 -55.078 -54.7473 -176.3696 66.3757 62.6191 -59.0032 -176.2578 -179.6831 0.1485 -0.067 179.7645 179.9979 0.0901 0.3664 -179.5414 88.6601 -90.2446 -149.6346 31.4606 -32.8103 148.285 -179.3992 1.1887 -0.4658 -179.8778 179.3977 -1.1556 0.468 179.9147 -0.1931 179.7275 179.9715 -0.1078 -0.4074 179.8893 179.502 -0.2014 0.0665 -179.478 179.4832 -0.0612 -0.0711 179.5327 -179.5226 0.0812 0.1554 179.9964 -179.7647 0.0764 0.1433 -179.6979 179.8445 0.0034 -179.3495 0.3472 0.193 179.8897 179.3516 -0.3449 -0.2504 -179.9469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 668 A 644 A 1025 668 2029.5497864920 42 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= 644 RedAO= T EigKep= 1.37D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 9.62D-07 NBFU= 640 Berny optimization. local minimum Step number 26 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00500 0.00585 0.00960 0.01057 0.01536 0.01630 0.01679 0.02053 0.02095 0.02213 0.02216 0.02230 0.02235 0.02247 0.02249 0.02253 0.02256 0.02264 0.02265 0.02268 0.02271 0.02275 0.02296 0.02335 0.02410 0.02627 0.02718 0.02843 0.03263 0.03894 0.04809 0.05032 0.05238 0.05487 0.05632 0.06024 0.06975 0.07544 0.08563 0.08778 0.09144 0.09717 0.10198 0.12580 0.12713 0.13429 0.15646 0.15954 0.15960 0.15995 0.15999 0.16000 0.16002 0.16015 0.16028 0.16050 0.16088 0.16272 0.18367 0.20610 0.20814 0.21997 0.22019 0.22032 0.22577 0.23243 0.23461 0.23924 0.24778 0.24977 0.25348 0.25844 0.27337 0.28154 0.28593 0.29808 0.31075 0.31616 0.32721 0.34475 0.34507 0.34643 0.34808 0.35007 0.35340 0.35537 0.35551 0.35693 0.35713 0.35725 0.35734 0.35764 0.35768 0.36022 0.36031 0.36187 0.36560 0.36962 0.38997 0.42822 0.43174 0.43334 0.43467 0.44795 0.46819 0.47086 0.47427 0.47714 0.47820 0.47941 0.48598 0.50332 0.51373 0.51563 0.58065 0.58725 0.62517 0.68264 1.35494 -5.03550973e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.34301 2.56294 2.77090 2.52797 2.51414 1.92547 2.52079 2.52075 2.17768 2.94784 2.95179 2.90345 2.77720 2.90296 2.06700 2.06382 2.05714 2.05828 2.63870 2.64815 2.85418 2.06511 2.06693 2.64348 2.64338 2.63731 2.04775 2.63143 2.04854 2.63374 2.05076 2.63383 2.05089 2.63108 2.04884 2.63740 2.04892 2.03852 2.04879 2.62837 2.04672 2.62808 2.04653 2.03873 2.15334 1.84542 2.28149 1.87351 2.12423 2.28543 1.83157 1.85985 1.97608 1.88233 1.92212 1.87920 1.93998 1.99207 1.88852 1.88152 1.91550 1.91462 1.86725 1.97247 1.85641 1.88250 1.93876 1.90989 1.90149 2.13065 2.07515 2.07624 1.93022 1.91201 1.91446 1.91720 1.91601 1.87307 2.10858 2.10669 2.06707 2.10264 2.10227 2.07828 2.10330 2.10070 2.07918 2.11620 2.08927 2.07771 2.11632 2.08901 2.07784 2.09981 2.08482 2.09855 2.09822 2.08687 2.09808 1.94281 2.12655 2.21382 2.08615 2.09940 2.09763 2.07353 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0.00007 -0.00001 0.00018 -0.00013 0.00005 0.00015 -0.00005 0.00031 0.00029 0.00028 0.00030 0.00027 0.00026 0.00031 0.00029 0.00028 0.00004 0.00003 0.00007 0.00008 0.00007 0.00011 0.00007 0.00005 0.00010 -0.00018 -0.00006 -0.00020 -0.00008 -0.00020 -0.00008 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00007 -0.00007 -0.00003 -0.00005 0.00009 0.00007 -0.00076 -0.00077 -0.00079 -0.00080 -0.00078 -0.00079 0.00001 0.00003 0.00002 0.00004 -0.00003 0.00000 -0.00004 -0.00000 0.00001 0.00003 0.00001 0.00002 -0.00005 -0.00002 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00000 3.34311 2.56293 2.77091 2.52795 2.51415 1.92545 2.52082 2.52075 2.17769 2.94786 2.95178 2.90343 2.77722 2.90296 2.06700 2.06382 2.05713 2.05830 2.63870 2.64815 2.85419 2.06510 2.06694 2.64350 2.64336 2.63732 2.04775 2.63142 2.04854 2.63373 2.05076 2.63385 2.05089 2.63108 2.04884 2.63740 2.04892 2.03853 2.04879 2.62837 2.04672 2.62806 2.04653 2.03873 2.15327 1.84542 2.28157 1.87352 2.12423 2.28543 1.83158 1.85986 1.97604 1.88236 1.92213 1.87919 1.94000 1.99207 1.88851 1.88150 1.91552 1.91461 1.86727 1.97240 1.85641 1.88250 1.93880 1.90991 1.90149 2.13069 2.07512 2.07625 1.93021 1.91200 1.91447 1.91720 1.91602 1.87307 2.10853 2.10672 2.06708 2.10262 2.10228 2.07828 2.10331 2.10067 2.07920 2.11620 2.08925 2.07773 2.11632 2.08902 2.07784 2.09982 2.08481 2.09855 2.09821 2.08687 2.09809 1.94280 2.12657 2.21382 2.08615 2.09940 2.09763 2.07350 2.10574 2.10394 2.07343 2.10646 2.10329 1.93143 2.13823 2.21352 2.08214 2.08121 2.11983 3.13173 3.18404 3.07410 -0.06338 0.00668 -3.13080 -1.41017 2.74117 0.70343 1.63716 -0.49468 -2.53242 -0.00692 3.13516 -3.06676 0.07532 -0.00430 3.13363 3.13265 -0.01260 0.00432 -3.13778 0.00009 -3.13765 -3.13483 1.01047 -1.00327 -1.01921 3.12609 1.11235 1.13478 -1.00310 -3.01685 3.13381 -1.06440 1.03580 0.98415 3.06913 -1.11385 -1.13366 0.95131 3.05152 2.26838 -0.92492 -1.93468 1.15520 0.14645 -3.04686 3.13091 1.01525 -1.03647 -1.02922 3.13832 1.08659 1.01761 -1.09804 3.13342 3.09272 -0.04848 0.00287 -3.13832 -3.09209 0.04796 -0.00058 3.13947 1.52814 -1.56836 -2.64248 0.54421 -0.58676 2.59994 -3.09836 0.04748 -0.00086 -3.13821 3.09863 -0.04851 0.00109 3.13713 -0.00413 3.13690 3.13707 -0.00508 -0.00049 -3.13806 -3.14056 0.00505 0.00175 -3.13681 3.13912 0.00057 -0.00220 3.13564 -3.13828 -0.00044 0.00303 3.14018 -3.13801 -0.00085 -0.00073 -3.13789 3.13682 -0.00034 -3.14103 -0.00291 -0.00247 3.13565 3.14125 0.00313 0.00341 -3.13471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001637 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.479977e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.769 1.3563 1.4663 1.3377 1.3304 1.0189 1.3339 1.3339 1.1524 1.5599 1.562 1.5364 1.4696 1.5362 1.0938 1.0921 1.0886 1.0892 1.3963 1.4013 1.5104 1.0928 1.0938 1.3989 1.3988 1.3956 1.0836 1.3925 1.084 1.3937 1.0852 1.3938 1.0853 1.3923 1.0842 1.3956 1.0842 1.0787 1.0842 1.3909 1.0831 1.3907 1.083 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 123.377 105.7346 130.7196 107.3441 121.7097 130.9456 104.941 106.5618 113.2209 107.8496 110.1296 107.6701 111.1529 114.137 108.2041 107.8033 109.7499 109.6996 106.9853 113.0142 106.3647 107.8593 111.0827 109.4287 108.9475 122.0772 118.8976 118.96 110.5937 109.5501 109.6902 109.8475 109.7793 107.319 120.8125 120.7043 118.4343 120.4722 120.4512 119.0766 120.5104 120.3612 119.1283 121.2495 119.7062 119.0439 121.2563 119.6915 119.0514 120.3103 119.4514 120.2383 120.2194 119.5688 120.2114 111.3148 121.8425 126.8427 119.5273 120.2868 120.1854 118.8046 120.6485 120.5466 118.8003 120.6905 120.5088 110.6639 122.5109 126.8248 119.2993 119.2457 121.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 5 12 6 1 -1 179.4303 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 176.1119 -3.6466 0.3804 -179.3781 -80.79 157.0656 40.3117 93.786 -28.3584 -145.1123 -0.3995 179.6377 -175.6955 4.3417 -0.2397 179.5397 179.4883 -0.7323 0.2548 -179.7846 -0.0035 -179.7711 -179.63 57.8794 -57.4989 -58.4133 179.0961 63.7178 65.0005 -57.49 -172.8683 179.5516 -60.9873 59.3434 56.383 175.8441 -63.8252 -64.9581 54.503 174.8337 129.979 -52.9907 -110.8375 66.1928 8.4021 -174.5676 179.3896 58.1703 -59.3845 -58.9684 179.8124 62.2575 58.3046 -62.9146 179.5305 177.197 -2.7805 0.1685 -179.809 -177.1622 2.7506 -0.038 179.8748 87.5994 -89.8161 -151.3578 31.2268 -33.5738 149.0107 -177.5236 2.7186 -0.0506 -179.8084 177.5404 -2.7796 0.0646 179.7446 -0.2374 179.73 179.7404 -0.2923 -0.025 -179.7964 -179.9388 0.2897 0.0997 -179.7261 179.8591 0.0333 -0.1272 179.6566 -179.8092 -0.0255 0.1719 179.9178 -179.7952 -0.0493 -0.0415 -179.7877 179.7284 -0.0178 -179.9654 -0.1649 -0.1395 179.661 179.979 0.1784 0.1949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478570390 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7717,-3.8794,.8787;1.7494,3.3143,.2555;3.0619,3.1842,.4794;2.7809,4.989,-.6975;.3875,1.904,-2.643;.7286,1.0802,-.1863;-.5211,.2589,.2133;.7472,2.3576,.6859;2.0127,.2736,-.0232;-.6575,-1.0496,-.561;-1.9311,-1.7626,-.2028;.5548,1.5197,-1.5727;2.8742,.0161,-1.0831;2.3283,-.2309,1.2394;-3.1105,-1.4996,-.894;-1.9681,-2.6836,.8399;4.0299,-.7298,-.8863;3.4843,-.9692,1.4349;1.612,4.4185,-.4666;4.3397,-1.223,.3706;-4.2954,-2.1407,-.5664;-3.1434,-3.3357,1.1832;3.6632,4.2066,-.0994;-4.2997,-3.0592,.4713;-1.406,.8804,.0559;-.4654,.0559,1.2852;-.2088,2.8749,.6232;.9259,2.1057,1.73;.1973,-1.6952,-.3511;-.6461,-.8486,-1.6354;2.6596,.3882,-2.0769;1.6725,-.053,2.0835;3.4499,2.4202,1.0269;-1.0636,-2.9075,1.3932;4.6863,-.9238,-1.7244;3.7135,-1.3509,2.4213;.6467,4.7693,-.7979;5.2401,-1.8038,.5224;-5.2006,-1.9297,-1.1202;-3.1515,-4.0542,1.992;4.732,4.3465,-.0657;-3.1078,-.788,-1.7113; 0.000000 10.426166 0.000000 11.317527 1.337815 0.000000 12.420987 2.185621 2.172929 0.000000 9.153459 3.499299 4.305944 4.362429 0.000000 8.245368 2.495662 3.211561 4.444337 2.613547 0.000000 6.718388 3.806908 4.633170 5.840138 3.419181 1.547946 0.000000 9.024056 1.450834 2.466507 3.601971 3.378846 1.546816 2.497277 0.000000 8.868942 3.064777 3.134462 4.824947 3.487627 1.525187 2.544939 2.539127 0.000000 6.019615 5.050070 5.730718 6.950247 3.761708 2.568597 1.526555 3.890574 3.028231 0.000000 4.516730 6.287351 7.061583 8.248142 4.977371 3.893040 2.499516 4.993873 4.442081 1.502909 0.000000 8.670879 2.826636 3.642448 4.213978 1.149451 1.464781 2.436640 2.416629 2.465714 3.015703 4.339311 0.000000 9.683748 3.732943 3.537416 4.988686 3.490159 2.557341 3.642526 3.624298 1.389926 3.725722 5.198977 2.807193 0.000000 8.891134 3.724468 3.574693 5.586054 4.837138 2.512094 3.067936 3.083261 1.395739 3.581450 4.750658 3.757417 2.398522 0.000000 3.985964 6.936377 7.869081 8.766373 5.184535 4.679201 3.320120 5.679394 5.490901 2.516070 1.392062 4.796980 6.176526 5.978432 0.000000 3.987311 7.080690 7.737042 9.153464 6.222986 4.742527 3.338354 5.728011 5.033585 2.519969 1.391715 5.463831 5.868070 4.963349 2.390219 0.000000 10.445341 4.781099 4.256923 5.856670 4.826012 3.829401 4.785220 4.772753 2.412582 4.709481 6.088232 4.196207 1.389527 2.768094 7.181725 6.540063 0.000000 9.718619 4.769640 4.282775 6.367313 5.871551 3.797639 4.363940 4.372663 2.415761 4.598290 5.712948 4.880852 2.771893 1.385486 7.013979 5.746454 2.396357 0.000000 11.188612 1.326488 2.126201 1.321033 3.543907 3.464592 4.723888 2.514663 4.187808 5.921135 7.129471 3.277853 4.621078 5.004062 7.583463 8.060047 5.703303 6.012402 0.000000 10.466882 5.225858 4.589924 6.493020 5.871997 4.319113 5.084164 5.081881 2.794559 5.086270 6.320065 5.062107 2.407587 2.405108 7.561845 6.491732 1.385250 1.388794 6.321992 0.000000 2.700122 8.183677 9.142134 10.046139 6.527008 5.979955 4.539978 6.872479 6.776211 3.798064 2.421836 6.159211 7.504827 7.126187 1.386526 2.772855 8.450059 8.117972 8.827884 8.734207 0.000000 2.701121 8.307977 9.028285 10.389192 7.386552 6.030595 4.553891 6.913572 6.408436 3.801082 2.421839 6.696739 7.251358 6.291508 2.772493 1.387231 7.907526 7.042022 9.244649 7.818025 2.411616 0.000000 12.464298 2.141243 1.319883 1.322218 4.743675 4.288826 5.761189 3.541013 4.266005 6.819782 8.181602 4.364918 4.376142 4.823500 8.892440 8.948162 5.012207 5.401473 2.094539 5.491729 10.190535 10.240215 0.000000 1.733643 8.789752 9.652620 10.783097 7.503468 6.546069 5.035261 7.406680 7.155325 4.286005 2.783145 6.979277 7.958526 7.247063 2.389683 2.390209 8.755002 8.117052 9.578339 8.832964 1.385809 1.385652 10.794731 0.000000 6.510919 3.990045 5.044728 5.914289 3.398283 2.157612 1.092743 2.686157 3.473106 2.160021 2.707025 2.627850 4.512698 4.072014 3.077617 3.692254 5.747111 5.407230 4.679731 6.126739 4.226455 4.697304 6.065084 4.905760 0.000000 6.618790 4.072219 4.783052 6.229419 4.424250 2.154129 1.092341 2.669720 2.810805 2.160452 2.769350 3.369166 4.094351 2.808853 3.763602 3.156144 5.053756 4.083358 5.139750 5.055860 4.787725 4.322600 6.015953 5.006780 1.753799 0.000000 8.753976 2.040323 3.288456 3.892601 3.459287 2.180620 2.666279 1.088844 3.481378 4.123765 5.015477 2.691036 4.537528 4.057450 5.464245 5.834305 5.765329 5.392151 2.624090 6.127439 6.578153 6.891798 4.157927 7.209183 2.394439 2.907030 0.000000 9.022373 2.076829 2.699978 4.200933 4.410652 2.182348 2.793664 1.088843 2.758882 4.208483 5.182791 3.374740 4.009473 2.769000 6.014581 5.666078 4.951744 4.010976 3.262673 4.958054 7.111036 6.816622 3.905652 7.454302 3.121170 2.516954 1.761839 0.000000 6.473895 5.279402 5.718765 7.174543 4.271252 2.830608 2.157126 4.219310 2.698082 1.091546 2.134564 3.457752 3.260441 3.035653 3.357705 2.661597 3.988387 3.810664 6.276351 4.231306 4.519860 4.025562 6.848937 4.770656 3.061018 2.486561 4.690425 4.394125 0.000000 6.463588 5.161750 5.872410 6.833886 3.108147 2.776707 2.158715 4.196327 3.305766 1.093071 2.130440 2.656143 3.666766 4.182479 2.654559 3.352883 4.737077 5.147923 5.848768 5.387270 4.016214 4.512899 6.817991 4.761669 2.535213 3.062799 4.376907 4.746020 1.754260 0.000000 9.901248 3.851019 3.809731 4.804651 2.789382 2.789610 3.921613 3.894652 2.156265 3.920232 5.404859 2.442316 1.082652 3.389803 6.185223 6.273705 2.131980 3.854269 4.464748 3.377743 7.553120 7.626954 4.415651 8.173710 4.617376 4.602191 4.658555 4.521955 3.658180 3.557006 0.000000 8.456251 3.832290 3.870809 5.863877 5.274600 2.706846 2.899430 2.936051 2.158831 3.662689 4.597335 4.134103 3.387706 1.083717 5.816748 4.660501 3.851628 2.131438 5.147947 3.378933 6.855365 5.897388 5.183936 6.877701 3.802598 2.284680 3.774166 2.311355 3.286363 4.454093 4.298645 0.000000 11.168910 2.070304 1.016823 3.165443 4.807600 3.266895 4.593695 2.724817 2.788507 5.606349 6.925504 3.993798 3.250064 2.886392 7.879902 7.445687 3.730800 3.414057 3.098644 3.807203 9.128538 8.753637 2.122629 9.507276 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2.160532 1.092125 2.668569 2.832463 2.164174 2.731415 3.379448 4.164597 2.800045 3.703901 3.112824 5.138730 4.110698 5.181915 5.123077 4.707369 4.253663 5.932163 4.914634 1.757013 0.000000 8.849996 2.057797 3.301310 3.960636 3.420058 2.201880 2.746972 1.088594 3.492525 4.199017 5.114000 2.664449 4.463371 4.139447 5.549184 5.939580 5.696761 5.443962 2.693477 6.112948 6.658481 6.990435 4.199562 7.289142 2.465486 3.024156 0.000000 8.792280 2.077492 2.655434 4.234417 4.438091 2.181311 2.708617 1.089197 2.801160 4.157961 5.064302 3.391133 4.014595 2.863300 5.870744 5.516800 4.968670 4.092829 3.312428 5.005550 6.920420 6.620143 3.896973 7.232832 2.997175 2.413392 1.772394 0.000000 6.533353 5.277253 5.716762 7.137179 4.216834 2.826841 2.162777 4.232773 2.753713 1.092811 2.143881 3.422611 3.452149 3.040634 3.378888 2.669482 4.227658 3.899827 6.250613 4.423973 4.549020 4.045053 6.822669 4.792823 3.065982 2.511260 4.752546 4.374430 0.000000 6.535069 5.295701 6.071353 7.016628 3.137524 2.838769 2.165279 4.244893 3.452062 1.093771 2.143736 2.708939 3.971106 4.255497 2.680827 3.370602 5.069071 5.294439 5.979699 5.646781 4.053329 4.543538 7.034821 4.794065 2.511148 3.066143 4.421993 4.726799 1.761313 0.000000 10.231347 3.665678 3.792852 4.424966 2.794274 2.786357 4.029338 3.804951 2.158169 4.167730 5.673909 2.445050 1.083621 3.398875 6.523819 6.479194 2.142858 3.867984 4.061570 3.392406 7.895277 7.858155 4.248455 8.462657 4.708785 4.675730 4.526350 4.493237 3.863414 3.913602 0.000000 8.170816 3.825092 3.749992 5.782032 5.290232 2.723285 2.839885 3.034250 2.162071 3.564173 4.409822 4.149065 3.397894 1.084038 5.643087 4.392615 3.866642 2.140968 5.138366 3.393113 6.632038 5.596172 5.042559 6.592630 3.761012 2.205594 3.934856 2.455400 3.183500 4.411944 4.304583 0.000000 10.893233 2.080936 1.018912 3.188500 5.185233 3.353227 4.543982 2.722872 2.834646 5.634267 6.838893 4.276818 3.347611 2.754717 7.851590 7.201159 3.739853 3.217853 3.118420 3.685858 9.015982 8.450267 2.141252 9.264007 5.144766 4.379329 3.688335 2.543334 5.422592 6.066156 3.970176 3.049739 0.000000 4.874939 6.839896 7.202890 8.924683 6.437929 4.621023 3.428965 5.587018 4.603654 2.731403 2.153709 5.556961 5.576279 4.175768 3.390325 1.085285 6.099434 4.854261 7.992343 5.788348 3.873445 2.142305 8.466048 3.377842 4.083849 3.016168 6.006100 5.286175 2.467300 3.693997 6.194075 3.735095 6.687670 0.000000 11.549195 5.251797 4.731381 5.666522 5.243941 4.712372 5.812215 5.586821 3.400692 5.758001 7.149687 4.822115 2.147357 3.866865 8.236624 7.590904 1.084199 3.394652 5.765223 2.152767 9.521173 8.963030 5.020795 9.824955 6.712143 6.147337 6.522954 5.939351 5.037736 5.723565 2.455311 4.950827 4.547297 7.004641 0.000000 9.778306 5.362295 4.694690 6.774712 6.902292 4.676053 5.064115 5.093654 3.404143 5.341200 6.199907 5.871281 3.868705 2.145855 7.562652 5.918639 3.393984 1.084242 6.564843 2.155528 8.508451 7.072552 5.704188 8.276093 6.087503 4.565455 6.127499 4.597590 4.541987 6.077112 4.952220 2.455214 3.769746 4.974255 4.295255 0.000000 11.226685 2.115639 3.179706 2.160734 3.395517 3.705934 4.877237 2.871068 4.563233 6.049905 7.230524 3.300774 4.834577 5.539054 7.592932 8.213041 5.971102 6.551221 1.078741 6.742994 8.818663 9.363053 3.167942 9.616058 4.694991 5.389364 2.616173 3.763900 6.466059 5.906040 4.478969 5.752419 4.104983 8.234443 6.458256 7.395000 0.000000 11.369705 5.948775 5.128078 6.735884 6.901621 5.425579 6.222128 6.094046 3.890562 6.241602 7.383267 6.139947 3.401717 3.399940 8.688844 7.375604 2.153258 2.155194 6.833510 1.084171 9.801254 8.646860 5.701892 9.763717 7.264576 6.123546 7.163789 5.994277 5.329530 6.618271 4.286445 4.286326 4.468248 6.515768 2.485087 2.486352 7.695940 0.000000 2.872568 8.933538 9.915925 10.880700 7.148144 6.769917 5.332139 7.547502 7.711971 4.686539 3.415273 6.870715 8.586650 8.026603 2.157428 3.871259 9.625669 9.129392 9.620532 9.877674 1.083076 3.406432 11.013468 2.153794 4.876418 5.588231 7.218702 7.676124 5.492776 4.755125 8.630073 7.602707 9.847683 4.956498 10.378403 9.546018 9.276403 10.792062 0.000000 2.870472 8.939887 9.418323 11.099297 8.399669 6.777705 5.353696 7.567085 7.002996 4.685592 3.415507 7.619046 8.019002 6.557643 3.871297 2.157831 8.569439 7.222074 10.063113 8.212903 3.406107 1.082979 10.711391 2.153178 5.628900 4.902253 7.755462 7.192422 4.743406 5.484427 8.570218 5.947188 8.915441 2.473587 9.457297 7.176301 10.178404 8.873973 4.298447 0.000000 13.287709 3.196313 2.115847 2.160645 6.077101 5.234181 6.680072 4.546209 4.781215 7.713911 9.058954 5.567883 4.618406 5.078798 9.957968 9.593262 4.776563 5.220534 3.167990 5.077799 11.211611 10.886019 1.078849 11.616714 7.134632 6.751752 5.236221 4.744990 7.528642 7.883416 4.815521 5.583146 2.581830 9.126676 5.084921 5.812349 4.193462 5.582298 11.960635 11.416082 0.000000 4.875613 6.832607 7.842417 8.652721 4.693250 4.610630 3.396241 5.561495 5.623279 2.733904 2.153855 4.479071 6.365436 6.232137 1.085215 3.390349 7.510371 7.397078 7.429247 7.974323 2.142123 3.873516 8.845583 3.377869 2.964877 4.036038 5.296971 5.927552 3.708418 2.488708 6.277444 6.029883 7.887061 4.292284 8.205023 8.020182 7.092088 8.951771 2.472744 4.956465 9.799308 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-7.0714,-.2061,-.6943;3.305,-1.3501,-.9418;4.1169,-.3165,-1.2765;5.3807,-1.894,-.4299;1.5816,-2.0106,2.2714;1.1562,-.5629,.1277;-.3769,-.5885,-.1592;1.8447,-1.3011,-1.0644;1.7227,.8584,.2676;-1.2285,.107,.9136;-2.6932,.0483,.5498;1.4004,-1.3531,1.3425;2.5224,1.2348,1.3486;1.4792,1.7879,-.7524;-3.4817,-1.0443,.9257;-3.2797,1.0604,-.2173;3.0673,2.5181,1.4128;2.0257,3.0671,-.6885;4.1064,-2.2886,-.4257;2.823,3.4369,.3957;-4.8212,-1.1321,.5512;-4.6175,.9927,-.6024;5.36,-.6706,-.9612;-5.3721,-.1084,-.2125;-.6885,-1.6322,-.2591;-.5434,-.1118,-1.1276;1.5077,-2.334,-1.1325;1.6046,-.7887,-1.9951;-.9123,1.1483,1.0131;-1.068,-.376,1.8818;2.7289,.5343,2.1492;.8633,1.5191,-1.6031;3.7507,.5409,-1.6873;-2.6878,1.9194,-.5167;3.6823,2.7942,2.2619;1.8247,3.7752,-1.4845;3.722,-3.23,-.0655;3.2454,4.4341,.4466;-5.424,-1.9804,.8514;-5.0637,1.7842,-1.1917;6.2078,-.0259,-1.133;-3.0485,-1.8397,1.5235; 0.4641693 0.0944232 0.0866673 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= 654 654 654 654 654 MxSgAt= 42 MxSgA2= 42. 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= 644 RedAO= T EigKep= 1.02D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 7.93D-07 NBFU= 642 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= 654 654 654 654 654 MxSgAt= 42 MxSgA2= 42. 1 6.65587048e+00 3.56715036e-01 -3.11911530e+00 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012916538 -0.007107767 0.003802858 -0.009911843 -0.002655864 0.003591720 0.010369650 -0.010387496 0.008576579 0.003609640 0.012501149 -0.007556093 -0.000884978 0.002159458 -0.006099336 -0.000370350 0.000035597 -0.002763788 -0.003794272 0.000987930 0.003069012 -0.005754774 -0.001141537 0.005861451 0.000607691 0.000017644 0.000777323 0.001233956 -0.002641333 -0.002303641 0.002123076 0.000208384 -0.001286916 -0.000569306 -0.001560388 0.001412583 -0.000167350 0.001751156 -0.004818869 -0.003099601 0.001148971 0.004306242 -0.000382575 0.003233519 -0.003682426 0.003887623 -0.001155273 0.002805898 0.002902362 -0.000789353 -0.003996877 0.001015382 -0.001695551 0.004525400 -0.013134513 0.006373559 -0.005222196 0.004416845 -0.002727273 0.000775753 -0.003849345 0.001695216 -0.003218960 0.001017507 -0.003150091 0.004063854 0.015767524 0.003714641 -0.001007556 0.006320930 0.003691233 -0.001563865 -0.000820333 0.000264397 -0.000524834 0.000995914 -0.000204564 0.000365601 -0.000238307 0.000632404 -0.000510228 0.000780176 -0.000404726 -0.000070541 0.000861127 -0.000079742 0.000496150 0.000001376 0.000667637 -0.000615473 -0.000977912 0.000645326 -0.000369254 -0.001317387 0.000132444 0.000178809 -0.000069231 -0.001431211 0.000535466 0.001139819 -0.000181017 0.000400608 0.000928320 -0.000230859 -0.001146742 0.000323016 -0.000665979 0.001260009 0.000008770 -0.000484661 0.000029102 0.001227726 -0.000744018 0.000187744 -0.001097057 -0.000204764 -0.000250176 -0.000664155 -0.000847424 0.000589119 0.000282794 -0.000153956 0.000285055 0.000198604 0.000784183 -0.000888565 0.015767524 0.003837497 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1414.21406723559 -1414.21408423438 -0.000016998790 -1414.21408434172 -0.000000107340 -1414.21408439723 -0.000000055506 -1414.21408440281 -0.000000005587 -1414.21408440415 -0.000000001338 -1414.21408440430 -0.000000000146 -1414.21408440421 0.000000000088 -1414.21408440413 0.000000000080 -1414.21408440 9 1.408811721963e+03 -7.328600995260e+03 2.483806751199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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) PT218625.600S 2024-12-24T02:24:26.000 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 39 40 41 42 Cl N N N N C C C C 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 H 0.334698 0.194825 -0.116725 -0.165921 -0.279689 1.392068 -0.501719 -0.803408 1.205585 -0.342620 0.272902 -0.618009 -0.679514 -0.276109 -0.164710 -0.142734 -0.465487 -0.416391 0.047058 -0.127384 -0.911829 -0.894330 0.066090 0.770994 0.197668 0.198691 0.251304 0.260177 0.181369 0.166577 0.167801 0.163247 0.418395 0.155323 0.167113 0.166101 0.228836 0.166234 0.178198 0.177048 0.221829 0.156449 1.00000 -101.56205 -14.48195 -14.47198 -14.37102 -14.34298 -10.30764 -10.30602 -10.27426 -10.26891 -10.24515 -10.24157 -10.21757 -10.20301 -10.19882 -10.19724 -10.19718 -10.19596 -10.19433 -10.19358 -10.19346 -10.19343 -10.18934 -10.18905 -10.18571 -9.47661 -7.24103 -7.23155 -7.23122 -1.17681 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215.76106 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 39 40 41 42 Cl N N N N C C C C 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 H 0.336185 0.126412 -0.027769 -0.155560 -0.312103 1.109497 -0.228838 -0.811512 1.596998 -1.049888 1.131442 -0.347009 -0.978729 -0.530152 -0.434214 -0.444079 -0.369829 -0.302443 0.029657 -0.273218 -0.844117 -0.905631 0.032060 0.988685 0.198244 0.193718 0.260094 0.256583 0.181030 0.174833 0.175447 0.167653 0.413370 0.160963 0.168732 0.168254 0.231506 0.168351 0.180215 0.179548 0.225872 0.159740 1.00000 6.46429493e+00 3.56456346e-01 -3.34392829e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.4306 0.9060 -8.4994 18.5209 -113.9600 -127.1918 -142.1589 8.8695 -25.8931 4.6274 13.8102 0.5785 -14.3886 8.8695 -25.8931 4.6274 405.5258 9.2513 -50.4809 25.7201 52.6518 -72.6732 35.1320 25.3680 -32.7028 38.1566 -12892.7210 -1999.6387 -1009.0186 397.9148 -507.7575 69.1638 28.1234 -82.3548 63.0058 -2353.6432 -2168.2344 -560.7692 -34.3313 -33.0626 62.5182 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1414.2140844 7.59E-9 1.17E-5 10.2011481,4.9475785,-15.1487266,5.6649026,14.3654757,10.8844232 C01 [X(C19H18Cl1N4)] 5.0201719 4.5305387 2.7144281 -0.000015868 -0.000031449 -0.000001256 0.000002827 0.000015962 -0.000030918 -0.000010882 -0.000012852 -0.000004886 -0.000000337 -0.000004423 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-0.000001201 0.000009381 0.000001972 -0.000004174 -0.000001839 -0.000000712 -0.000010334 0.000009983 -0.000000436 0.000005476 -0.000007380 -0.000009999 0.000000864 0.000015315 -0.000000543 0.000002557 0.000001083 -0.000004746 -0.000007834 0.000002135 0.000006670 0.000002983 0.000010611 -0.000004170 0.000007110 -0.000012232 -0.000005715 0.000009873 -0.000012794 -0.000013787 -0.000007855 0.000007491 0.000009057 0.000004009 -0.000005464 -0.000003540 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7462,-3.9017,1.2773;1.7887,3.2559,.261;3.0201,3.0588,.7942;3.1626,4.7704,-.5667;.3405,1.8362,-2.8404;.6584,1.0811,-.3502;-.6034,.2585,.0555;.6457,2.3759,.5235;1.9738,.3152,-.1414;-.7575,-1.0695,-.7013;-1.9924,-1.8051,-.2373;.4988,1.4882,-1.7533;2.9414,.2162,-1.1433;2.2367,-.2495,1.1139;-3.2364,-1.5608,-.8285;-1.9277,-2.7072,.8298;4.1495,-.4382,-.8983;3.4436,-.8998,1.3579;1.9141,4.3006,-.5651;4.4056,-.9961,.3513;-4.3903,-2.1965,-.3738;-3.0691,-3.354,1.3001;3.8268,3.9847,.2824;-4.29,-3.0869,.6901;-1.4861,.8828,-.11;-.5455,.0659,1.1289;-.2476,2.9681,.3329;.6701,2.102,1.5775;.1274,-1.6891,-.5365;-.8239,-.8758,-1.7757;2.7647,.6469,-2.1218;1.5024,-.1842,1.9087;3.2023,2.3074,1.4578;-.9723,-2.915,1.3008;4.8873,-.5091,-1.6896;3.6296,-1.3342,2.3337;1.0802,4.6782,-1.1358;5.3437,-1.5056,.5408;-5.3479,-2.0035,-.8416;-3.0076,-4.0549,2.1234;4.8697,4.0565,.5489;-3.3099,-.8671,-1.6598; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization fenbuconazole CONF60 octanol EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7462,-3.9017,1.2773;1.7887,3.2559,.261;3.0201,3.0588,.7942;3.1626,4.7704,-.5667;.3405,1.8362,-2.8404;.6584,1.0811,-.3502;-.6034,.2585,.0555;.6457,2.3759,.5235;1.9738,.3152,-.1414;-.7575,-1.0695,-.7013;-1.9924,-1.8051,-.2373;.4988,1.4882,-1.7533;2.9414,.2162,-1.1433;2.2367,-.2495,1.1139;-3.2364,-1.5608,-.8285;-1.9277,-2.7072,.8298;4.1495,-.4382,-.8983;3.4436,-.8998,1.3579;1.9141,4.3006,-.5651;4.4056,-.9961,.3513;-4.3903,-2.1965,-.3738;-3.0691,-3.354,1.3001;3.8268,3.9847,.2824;-4.29,-3.0869,.6901;-1.4861,.8828,-.11;-.5455,.0659,1.1289;-.2476,2.9681,.3329;.6701,2.102,1.5775;.1274,-1.6891,-.5365;-.8239,-.8758,-1.7757;2.7647,.6469,-2.1218;1.5024,-.1842,1.9087;3.2023,2.3074,1.4578;-.9723,-2.915,1.3008;4.8873,-.5091,-1.6896;3.6296,-1.3342,2.3337;1.0802,4.6782,-1.1358;5.3437,-1.5056,.5408;-5.3479,-2.0035,-.8416;-3.0076,-4.0549,2.1234;4.8697,4.0565,.5489;-3.3099,-.8671,-1.6598; Optimization fenbuconazole CONF60 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 33 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 42 22 34 20 35 20 36 37 38 24 39 24 40 41 1.769 1.3563 1.4663 1.3377 1.3304 1.0189 1.3339 1.3339 1.1524 1.5599 1.562 1.5364 1.4696 1.5362 1.0938 1.0921 1.0886 1.0892 1.3963 1.4013 1.5104 1.0928 1.0938 1.3989 1.3988 1.3956 1.0836 1.3925 1.084 1.3937 1.0852 1.3938 1.0853 1.3923 1.0842 1.3956 1.0842 1.0787 1.0842 1.3909 1.0831 1.3907 1.083 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 3 3 8 2 2 23 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 3 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 24 24 24 8 19 19 23 33 33 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 42 42 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 123.377 105.7346 130.7196 107.3441 121.7097 130.9456 104.941 106.5618 113.2209 107.8496 110.1296 107.6701 111.1529 114.137 108.2041 107.8033 109.7499 109.6996 106.9853 113.0142 106.3647 107.8593 111.0827 109.4287 108.9475 122.0772 118.8976 118.96 110.5937 109.5501 109.6902 109.8475 109.7793 107.319 120.8125 120.7043 118.4343 120.4722 120.4512 119.0766 120.5104 120.3612 119.1283 121.2495 119.7062 119.0439 121.2563 119.6915 119.0514 120.3103 119.4514 120.2383 120.2194 119.5688 120.2114 111.3148 121.8425 126.8427 119.5273 120.2868 120.1854 118.8046 120.6485 120.5466 118.8003 120.6905 120.5088 110.6639 122.5109 126.8248 119.2993 119.2457 121.4547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 5 5 12 12 6 6 1 1 -1 -2 179.4303 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4256 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 8 8 19 19 3 3 3 19 19 19 3 3 8 8 2 2 33 33 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 42 42 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 8 8 8 8 8 8 19 19 19 19 23 23 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 33 23 33 6 27 28 6 27 28 4 37 4 37 4 41 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 42 21 42 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 176.1119 -3.6466 0.3804 -179.3781 -80.79 157.0656 40.3117 93.786 -28.3584 -145.1123 -0.3995 179.6377 -175.6955 4.3417 -0.2397 179.5397 179.4883 -0.7323 0.2548 -179.7846 -0.0035 -179.7711 -179.63 57.8794 -57.4989 -58.4133 179.0961 63.7178 65.0005 -57.49 -172.8683 179.5516 -60.9873 59.3434 56.383 175.8441 -63.8252 -64.9581 54.503 174.8337 129.979 -52.9907 -110.8375 66.1928 8.4021 -174.5676 179.3896 58.1703 -59.3845 -58.9684 179.8124 62.2575 58.3046 -62.9146 179.5305 177.197 -2.7805 0.1685 -179.809 -177.1622 2.7506 -0.038 179.8748 87.5994 -89.8161 -151.3578 31.2268 -33.5738 149.0107 -177.5236 2.7186 -0.0506 -179.8084 177.5404 -2.7796 0.0646 179.7446 -0.2374 179.73 179.7404 -0.2923 -0.025 -179.7964 -179.9388 0.2897 0.0997 -179.7261 179.8591 0.0333 -0.1272 179.6566 -179.8092 -0.0255 0.1719 179.9178 -179.7952 -0.0493 -0.0415 -179.7877 179.7284 -0.0178 -179.9654 -0.1649 -0.1395 179.661 179.979 0.1784 0.1949 -179.6057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00457 0.00576 0.00669 0.00764 0.00908 0.01140 0.01561 0.01695 0.01733 0.01736 0.01757 0.01793 0.02026 0.02040 0.02243 0.02364 0.02417 0.02440 0.02504 0.02594 0.02652 0.02719 0.02761 0.02838 0.02890 0.02896 0.02945 0.03873 0.04217 0.04361 0.04396 0.04670 0.05177 0.05413 0.05591 0.06398 0.06588 0.07258 0.07307 0.07830 0.07977 0.08333 0.08891 0.10811 0.10858 0.11196 0.11282 0.11301 0.11525 0.11816 0.11851 0.11982 0.12167 0.12377 0.12558 0.13204 0.13663 0.14003 0.15159 0.17736 0.18015 0.18374 0.18689 0.19088 0.19347 0.19385 0.19514 0.20357 0.21227 0.21992 0.23445 0.24504 0.24898 0.25314 0.25771 0.26601 0.28118 0.28713 0.29399 0.29792 0.30099 0.31903 0.32963 0.33092 0.33160 0.33866 0.34007 0.34434 0.34889 0.35302 0.35356 0.35548 0.35627 0.35671 0.35817 0.35957 0.36125 0.36297 0.37374 0.37417 0.37630 0.38390 0.41176 0.41262 0.41681 0.41831 0.42984 0.44343 0.46193 0.46273 0.46303 0.46834 0.47156 0.49813 0.50258 0.50387 0.58513 0.62724 1.25071 Angle between quadratic step and forces= 74.07 degrees. 1 2 0.00053942 0.00000017 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.34301 2.56294 2.77090 2.52797 2.51414 1.92547 2.52079 2.52075 2.17768 2.94784 2.95179 2.90345 2.77720 2.90296 2.06700 2.06382 2.05714 2.05828 2.63870 2.64815 2.85418 2.06511 2.06693 2.64348 2.64338 2.63731 2.04775 2.63143 2.04854 2.63374 2.05076 2.63383 2.05089 2.63108 2.04884 2.63740 2.04892 2.03852 2.04879 2.62837 2.04672 2.62808 2.04653 2.03873 2.15334 1.84542 2.28149 1.87351 2.12423 2.28543 1.83157 1.85985 1.97608 1.88233 1.92212 1.87920 1.93998 1.99207 1.88852 1.88152 1.91550 1.91462 1.86725 1.97247 1.85641 1.88250 1.93876 1.90989 1.90149 2.13065 2.07515 2.07624 1.93022 1.91201 1.91446 1.91720 1.91601 1.87307 2.10858 2.10669 2.06707 2.10264 2.10227 2.07828 2.10330 2.10070 2.07918 2.11620 2.08927 2.07771 2.11632 2.08901 2.07784 2.09981 2.08482 2.09855 2.09822 2.08687 2.09808 1.94281 2.12655 2.21382 2.08615 2.09940 2.09763 2.07353 2.10571 2.10394 2.07346 2.10645 2.10327 1.93145 2.13822 2.21351 2.08217 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0.00008 0.00006 0.00014 -0.00029 -0.00013 -0.00029 -0.00013 -0.00030 -0.00014 0.00002 0.00005 0.00007 0.00005 0.00008 0.00009 0.00008 0.00011 0.00012 0.00008 0.00007 -0.00008 -0.00009 -0.00006 -0.00006 0.00010 0.00009 -0.00103 -0.00109 -0.00107 -0.00113 -0.00108 -0.00114 -0.00004 0.00001 0.00002 0.00007 0.00001 0.00003 -0.00005 -0.00003 0.00002 0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00002 0.00003 0.00002 3.34320 2.56293 2.77095 2.52790 2.51414 1.92544 2.52082 2.52073 2.17769 2.94786 2.95175 2.90343 2.77722 2.90297 2.06699 2.06382 2.05714 2.05830 2.63869 2.64815 2.85418 2.06510 2.06694 2.64351 2.64333 2.63731 2.04774 2.63141 2.04854 2.63372 2.05076 2.63386 2.05089 2.63107 2.04884 2.63740 2.04892 2.03852 2.04878 2.62836 2.04671 2.62801 2.04652 2.03873 2.15324 1.84543 2.28161 1.87352 2.12423 2.28543 1.83158 1.85990 1.97600 1.88237 1.92212 1.87919 1.94000 1.99203 1.88852 1.88151 1.91555 1.91459 1.86726 1.97240 1.85642 1.88248 1.93880 1.90990 1.90154 2.13068 2.07512 2.07626 1.93026 1.91198 1.91447 1.91718 1.91602 1.87307 2.10850 2.10673 2.06710 2.10262 2.10228 2.07829 2.10330 2.10067 2.07921 2.11620 2.08925 2.07774 2.11631 2.08902 2.07784 2.09981 2.08482 2.09855 2.09821 2.08688 2.09809 1.94279 2.12659 2.21380 2.08616 2.09940 2.09763 2.07347 2.10576 2.10395 2.07341 2.10646 2.10331 1.93142 2.13823 2.21352 2.08211 2.08118 2.11989 3.13174 3.18413 3.07438 -0.06332 0.00668 -3.13103 -1.41021 2.74115 0.70337 1.63749 -0.49434 -2.53212 -0.00693 3.13512 -3.06709 0.07497 -0.00429 3.13362 3.13293 -0.01235 0.00435 -3.13774 0.00006 -3.13765 -3.13479 1.01048 -1.00326 -1.01918 3.12609 1.11235 1.13479 -1.00312 -3.01686 3.13379 -1.06443 1.03582 0.98416 3.06913 -1.11381 -1.13366 0.95131 3.05157 2.26827 -0.92500 -1.93477 1.15515 0.14635 -3.04692 3.13096 1.01532 -1.03639 -1.02915 3.13839 1.08669 1.01768 -1.09796 3.13352 3.09275 -0.04846 0.00286 -3.13834 -3.09212 0.04795 -0.00057 3.13950 1.52787 -1.56868 -2.64276 0.54388 -0.58705 2.59959 -3.09841 0.04746 -0.00086 -3.13818 3.09868 -0.04848 0.00108 3.13711 -0.00413 3.13690 3.13708 -0.00507 -0.00049 -3.13806 -3.14057 0.00504 0.00176 -3.13679 3.13910 0.00056 -0.00219 3.13562 -3.13825 -0.00044 0.00303 3.14018 -3.13799 -0.00084 -0.00074 -3.13789 3.13681 -0.00035 -3.14104 -0.00292 -0.00250 3.13563 3.14126 0.00313 0.00343 -3.13469 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.002428 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.880241e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2021.8204020609 42 42 42 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 -0.0481748946 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.442242 0.000000 11.204057 1.356251 0.000000 12.568758 2.205956 2.191326 0.000000 9.323485 3.705597 4.678185 4.663024 0.000000 8.276292 2.526034 3.286102 4.464162 2.621504 0.000000 6.726760 3.840431 4.638636 5.909919 3.430189 1.559932 0.000000 8.990698 1.466299 2.485471 3.641074 3.420582 1.562022 2.502484 0.000000 8.910381 2.973855 3.081757 4.630650 3.502314 1.536439 2.585342 2.540161 0.000000 6.068270 5.110575 5.792172 7.034875 3.771510 2.598662 1.536178 3.916529 3.113060 0.000000 4.558697 6.337062 7.060165 8.361759 5.047469 3.920378 2.504648 5.001817 4.498396 1.510367 0.000000 8.788413 2.974198 3.913235 4.390531 1.152381 1.469633 2.449207 2.448128 2.479941 3.037547 4.398820 0.000000 9.914222 3.541205 3.440962 4.595874 3.502787 2.566920 3.742213 3.565475 1.396340 3.940854 5.408173 2.820737 0.000000 8.780239 3.635408 3.414813 5.374150 4.856198 2.530874 3.073160 3.126106 1.401339 3.596189 4.704310 3.776376 2.410067 0.000000 4.026617 7.045547 7.944672 9.005567 5.327422 4.730553 3.320269 5.691736 5.580179 2.530321 1.398868 4.909518 6.436014 5.953778 0.000000 4.026026 7.049334 7.597873 9.152857 6.265523 4.736148 3.338899 5.705498 5.029860 2.528920 1.398815 5.491901 6.012217 4.843811 2.403526 0.000000 10.707694 4.534682 4.045874 5.311639 4.842850 3.846604 4.897410 4.713513 2.423626 4.951359 6.326726 4.215414 1.395603 2.782704 7.471046 6.713128 0.000000 9.668033 4.605649 4.020947 5.994557 5.894133 3.820871 4.406336 4.388024 2.425732 4.681684 5.737043 4.904495 2.784494 1.392493 7.059717 5.691707 2.408672 0.000000 11.373384 1.337742 2.147787 1.333944 3.704910 3.462371 4.802252 2.549279 4.008296 5.999464 7.255836 3.365158 4.251065 4.860744 7.807266 8.112556 5.250125 5.751675 0.000000 10.599987 4.993612 4.307959 5.970023 5.893621 4.341517 5.172176 5.053439 2.806395 5.269836 6.475707 5.085750 2.418169 2.417268 7.753144 6.577734 1.392308 1.395650 5.924769 0.000000 2.733546 8.265130 9.159509 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-7.0714,-.2061,-.6943;3.305,-1.3501,-.9418;4.1169,-.3165,-1.2765;5.3807,-1.894,-.4299;1.5816,-2.0106,2.2714;1.1562,-.5629,.1277;-.3769,-.5885,-.1592;1.8447,-1.3011,-1.0644;1.7227,.8584,.2676;-1.2285,.107,.9136;-2.6932,.0483,.5498;1.4004,-1.3531,1.3425;2.5224,1.2348,1.3486;1.4792,1.7879,-.7524;-3.4817,-1.0443,.9257;-3.2797,1.0604,-.2173;3.0673,2.5181,1.4128;2.0257,3.0671,-.6885;4.1064,-2.2886,-.4257;2.823,3.4369,.3957;-4.8212,-1.1321,.5512;-4.6175,.9927,-.6024;5.36,-.6706,-.9612;-5.3721,-.1084,-.2125;-.6885,-1.6322,-.2591;-.5434,-.1118,-1.1276;1.5077,-2.334,-1.1325;1.6046,-.7887,-1.9951;-.9123,1.1483,1.0131;-1.068,-.376,1.8818;2.7289,.5343,2.1492;.8633,1.5191,-1.6031;3.7507,.5409,-1.6873;-2.6878,1.9194,-.5167;3.6823,2.7942,2.2619;1.8247,3.7752,-1.4845;3.722,-3.23,-.0655;3.2454,4.4341,.4466;-5.424,-1.9804,.8514;-5.0637,1.7842,-1.1917;6.2078,-.0259,-1.133;-3.0485,-1.8397,1.5235; 0.4641693 0.0944232 0.0866673 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= 644 RedAO= T EigKep= 1.02D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 7.93D-07 NBFU= 642 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= 654 654 654 654 654 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21408440417 -1414.21408440 1 1.408811721494e+03 -7.328600996960e+03 2.483806753369e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13014 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 780000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.88D-14 1.00D-09 XBig12= 2.74D+02 6.92D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.88D-14 1.00D-09 XBig12= 4.53D+01 8.46D-01. 126 vectors produced by pass 2 Test12= 4.88D-14 1.00D-09 XBig12= 6.03D-01 5.39D-02. 126 vectors produced by pass 3 Test12= 4.88D-14 1.00D-09 XBig12= 2.20D-03 2.93D-03. 126 vectors produced by pass 4 Test12= 4.88D-14 1.00D-09 XBig12= 5.07D-06 2.22D-04. 123 vectors produced by pass 5 Test12= 4.88D-14 1.00D-09 XBig12= 8.61D-09 9.75D-06. 46 vectors produced by pass 6 Test12= 4.88D-14 1.00D-09 XBig12= 1.21D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 4.88D-14 1.00D-09 XBig12= 1.53D-14 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 802 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.541 21.706 340.046 40.948 -43.317 275.345 405.437 24.472 394.165 56.168 -61.499 333.115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT97230.200S 2024-12-24T05:48:52.000 -101.56205 -14.48195 -14.47198 -14.37102 -14.34298 -10.30764 -10.30602 -10.27426 -10.26891 -10.24515 -10.24157 -10.21757 -10.20301 -10.19882 -10.19724 -10.19718 -10.19596 -10.19433 -10.19358 -10.19346 -10.19344 -10.18934 -10.18905 -10.18571 -9.47661 -7.24103 -7.23155 -7.23122 -1.17681 -0.98621 -0.95209 -0.94048 -0.90184 -0.89573 -0.86141 -0.85045 -0.79600 -0.77747 -0.77111 -0.76755 -0.75021 -0.72162 -0.71006 -0.69930 -0.65644 -0.63379 -0.63069 -0.62677 -0.61499 -0.59331 -0.56447 -0.55881 -0.55261 -0.53667 -0.52058 -0.51020 -0.49665 -0.49399 -0.48435 -0.47913 -0.46974 -0.46685 -0.45552 -0.45242 -0.44432 -0.43960 -0.42879 -0.42301 -0.41224 -0.40202 -0.39372 -0.39130 -0.37982 -0.37652 -0.37464 -0.36979 -0.36603 -0.36389 -0.35718 -0.35401 -0.35034 -0.34593 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2.07271 2.07496 2.08239 2.09171 2.10326 2.12406 2.13654 2.15809 2.17573 2.18009 2.19418 2.20878 2.21717 2.22782 2.25521 2.26303 2.26782 2.27481 2.28255 2.29152 2.30799 2.31955 2.32486 2.33524 2.34479 2.37481 2.39037 2.39629 2.39809 2.40560 2.41185 2.41599 2.42663 2.43384 2.44326 2.45996 2.46065 2.50002 2.50839 2.52528 2.53448 2.54013 2.58031 2.58726 2.60165 2.61471 2.61931 2.62321 2.62759 2.63054 2.64806 2.65903 2.66429 2.66751 2.67352 2.68983 2.69500 2.71677 2.72041 2.73001 2.74041 2.74600 2.74770 2.75898 2.76343 2.76755 2.78350 2.78555 2.79071 2.79321 2.79527 2.81344 2.81885 2.81952 2.83448 2.84024 2.84799 2.85378 2.86439 2.86744 2.88505 2.89223 2.89823 2.90393 2.90454 2.91544 2.92080 2.92781 2.93069 2.94048 2.95478 2.96310 2.97878 2.99440 3.00253 3.01931 3.04508 3.06238 3.08268 3.08770 3.10083 3.11942 3.13773 3.14682 3.17087 3.18135 3.19944 3.22553 3.25992 3.27849 3.30597 3.34534 3.36966 3.38362 3.41236 3.45329 3.48881 3.49162 3.50612 3.53151 3.55903 3.57873 3.60368 3.62898 3.66204 3.67402 3.71633 3.72735 3.77769 3.79498 3.80383 3.81573 3.84582 3.85800 3.89120 3.91733 3.98343 3.98645 4.01607 4.02670 4.05045 4.07189 4.11255 4.14165 4.14698 4.15267 4.16018 4.19591 4.25234 4.33010 4.38554 4.44118 4.66380 4.73283 4.81637 4.83083 4.83590 5.11518 5.42175 9.76972 23.55100 23.62861 23.78094 23.83117 23.87527 23.88007 23.89898 23.91535 23.93677 23.95026 23.95831 23.97257 24.05786 24.06648 24.08180 24.08750 24.16938 24.17847 24.37173 25.82365 26.11607 26.59067 35.42849 35.48049 35.62905 35.89109 215.76106 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 39 40 41 42 Cl N N N N C C C C 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 H 0.336185 0.126412 -0.027769 -0.155560 -0.312103 1.109498 -0.228838 -0.811512 1.596998 -1.049888 1.131442 -0.347009 -0.978729 -0.530152 -0.434214 -0.444079 -0.369829 -0.302443 0.029657 -0.273218 -0.844117 -0.905630 0.032060 0.988685 0.198244 0.193718 0.260094 0.256583 0.181030 0.174833 0.175447 0.167653 0.413370 0.160963 0.168733 0.168254 0.231506 0.168351 0.180215 0.179548 0.225872 0.159740 1.00000 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 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.336185 0.126412 0.385601 -0.155560 -0.312103 1.109498 0.163124 -0.294835 1.596998 -0.694024 1.131442 -0.347009 -0.803281 -0.362499 -0.274474 -0.283116 -0.201097 -0.134189 0.261162 -0.104867 -0.663901 -0.726082 0.257932 0.988685 1.00000 6.46429398e+00 3.56456231e-01 -3.34392921e+00 3.80541295e+02 2.17062940e+01 3.40045508e+02 4.09476165e+01 -4.33169312e+01 2.75344961e+02 -0.0025 -0.0022 -0.0019 8.7161 11.3351 30.2434 31.2301 36.1106 40.7700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2313 35.8224 39.5639 52.4462 70.0674 78.5760 89.1567 106.5484 108.7247 137.2036 147.9457 195.7301 199.4519 238.6241 258.7860 281.4899 297.7728 358.0472 371.6488 383.2541 394.7707 418.8691 421.3726 433.5386 440.7888 447.6011 532.7330 538.4372 595.1715 623.1698 633.5430 640.9575 644.8182 659.3002 684.5005 693.9693 712.2597 716.2919 734.7140 759.7220 785.6662 790.3516 825.6800 838.4450 858.3182 866.1919 871.8781 906.2407 931.6774 941.9246 962.1332 966.6919 986.8325 996.2918 1003.9221 1010.6002 1017.4788 1019.9304 1027.3899 1041.6166 1060.5745 1064.6530 1073.6240 1093.1622 1099.7052 1128.8491 1144.5508 1169.4660 1179.6277 1186.0571 1188.3053 1205.7310 1218.8801 1228.2560 1229.8377 1271.4865 1294.4156 1313.6138 1319.6600 1322.2518 1326.0194 1343.7419 1358.8025 1375.7195 1380.4663 1387.6381 1400.7883 1434.4046 1461.0937 1475.5060 1488.1455 1494.2566 1507.6100 1517.4251 1527.4138 1537.4031 1582.6066 1612.3292 1622.7652 1629.5080 1640.6019 2346.1882 3042.1713 3052.7568 3083.2292 3106.2627 3113.6172 3164.7945 3167.1098 3169.7261 3174.0782 3177.3591 3185.4570 3192.6869 3196.8571 3197.6763 3199.9266 3273.3149 3283.2955 3552.9723 6.3045 3.8337 8.8774 5.0741 5.8321 5.8746 4.1191 5.5271 6.5508 6.9690 7.9879 4.7257 5.2858 5.3113 3.8025 4.5819 3.7446 4.6872 4.8731 3.6225 4.3329 2.9286 2.9593 2.6211 5.4644 6.1598 2.8894 3.3893 3.2239 6.3701 5.8684 4.3236 6.8717 3.0326 3.7861 1.6736 3.8975 1.6179 3.7947 3.0249 1.6214 1.6877 2.4500 1.2494 2.2918 1.2553 2.2647 1.4931 1.4263 1.4934 6.1625 1.3998 1.3623 4.0135 1.3988 1.8213 4.8259 1.4021 4.2507 3.3115 3.1994 3.2845 2.5119 2.9379 2.3909 1.6103 1.5621 1.7436 1.6791 1.2100 1.6902 1.1218 1.4187 2.8516 1.1809 2.2827 2.3010 1.8323 1.9237 2.7978 1.8121 1.9510 1.4066 1.3300 1.4298 2.9713 1.3300 2.5149 2.6852 2.2008 1.1125 1.1187 1.2126 2.2939 3.4755 1.7276 2.3842 6.5021 5.2307 5.7939 5.0610 12.6903 1.0594 1.0633 1.1016 1.1040 1.0585 1.0902 1.0901 1.0871 1.1095 1.0894 1.0922 1.0945 1.0944 1.0973 1.0942 1.1033 1.1049 1.0857 0.0032 0.0029 0.0082 0.0082 0.0169 0.0214 0.0193 0.0370 0.0456 0.0773 0.1030 0.1067 0.1239 0.1782 0.1500 0.2139 0.1956 0.3540 0.3966 0.3135 0.3978 0.3027 0.3096 0.2903 0.6255 0.7271 0.4831 0.5789 0.6728 1.4575 1.3878 1.0465 1.6834 0.7767 1.0452 0.4749 1.1650 0.4891 1.2069 1.0287 0.5897 0.6211 0.9841 0.5175 0.9948 0.5549 1.0143 0.7225 0.7294 0.7807 3.3611 0.7707 0.7817 2.3472 0.8306 1.0960 2.9436 0.8593 2.6435 2.1168 2.1203 2.1935 1.7059 2.0685 1.7036 1.2090 1.2057 1.4050 1.3766 1.0028 1.4062 0.9609 1.2418 2.5346 1.0524 2.1743 2.2715 1.8628 1.9739 2.8820 1.8773 2.0756 1.5301 1.4831 1.6054 3.3710 1.5376 3.0487 3.3775 2.8230 1.4516 1.4716 1.6238 3.1120 4.7773 2.4058 3.5183 9.9589 8.1156 9.0642 8.0259 41.1574 5.7769 5.8384 6.1700 6.2759 6.0461 6.4335 6.4425 6.4350 6.5857 6.4799 6.5298 6.5730 6.5896 6.6104 6.6014 6.9647 7.0179 8.0748 1.3348 0.5629 2.1946 0.1824 2.1859 0.9503 5.3898 4.4393 5.7570 1.7777 9.4380 3.2748 8.9978 0.1533 0.0610 4.4385 2.3552 1.0831 0.7056 4.9079 9.5258 0.0221 1.4664 0.9727 3.9901 5.9461 21.6573 38.3819 61.1230 5.0764 1.1177 12.3405 0.0848 84.6923 24.6284 94.3193 14.5750 82.4494 20.0915 62.9465 6.8780 9.9969 49.3459 0.0409 30.0972 1.1901 6.6607 16.8094 5.1693 3.9047 13.0422 0.2344 0.0304 5.4236 0.4515 0.2187 1.0855 0.4043 54.7393 11.4903 33.1335 6.2549 1.4402 56.1748 23.1478 7.4201 9.8677 37.0475 110.1559 3.3050 10.8971 0.0428 8.5498 2.9552 0.3244 15.8888 15.0767 9.7447 0.7152 8.6244 2.8570 6.6596 2.9152 0.6446 37.6075 120.0126 9.2410 5.7527 24.8595 18.5947 0.8844 24.5367 24.6373 117.7650 72.0210 14.1210 21.5003 1.3228 2.2275 4.0091 4.7295 32.4846 10.8393 31.7976 6.5766 28.6341 0.9276 11.1761 9.4420 0.2166 1.0331 3.9083 11.3541 14.1904 1.8742 5.2098 1.5221 31.1980 24.4907 392.6546 0.04 0.19 -0.06 0.03 -0.01 0.00 -0.01 0.02 -0.01 0.06 0.06 -0.05 0.15 -0.03 0.04 0.02 -0.07 0.03 0.02 -0.14 0.07 0.03 -0.06 0.02 -0.04 -0.04 -0.00 0.02 -0.18 0.10 0.02 -0.10 0.06 0.09 -0.05 0.04 -0.06 0.03 -0.01 -0.11 -0.07 -0.02 -0.06 -0.04 0.06 0.12 -0.08 0.02 -0.15 0.06 -0.04 -0.19 -0.04 -0.04 0.08 0.02 -0.02 -0.22 0.03 -0.05 -0.06 0.05 0.02 0.12 0.01 -0.02 0.01 0.07 -0.04 0.03 0.07 -0.02 0.06 -0.15 0.07 -0.03 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0.01 0.04 0.10 0.03 0.07 0.09 0.10 0.20 -0.06 -0.04 -0.07 0.03 -0.05 -0.10 0.04 -0.07 -0.17 0.12 -0.03 -0.05 0.00 -0.04 -0.06 0.01 -0.07 -0.20 0.00 -0.07 -0.17 -0.02 -0.04 -0.08 -0.07 -0.03 -0.02 0.05 -0.04 -0.08 0.01 -0.07 -0.16 -0.03 -0.03 -0.10 -0.09 -0.02 0.01 0.02 -0.04 -0.05 0.11 0.05 0.12 -0.05 -0.02 -0.00 -0.03 -0.02 -0.04 -0.07 0.02 0.01 0.09 0.08 0.17 -0.07 0.03 0.05 0.06 -0.07 -0.18 0.08 -0.07 -0.18 0.15 -0.04 -0.06 0.16 -0.05 -0.07 0.00 -0.06 -0.20 0.01 -0.05 -0.19 -0.10 -0.02 -0.01 0.10 -0.06 -0.11 0.10 0.01 0.03 -0.04 -0.04 -0.12 -0.14 -0.01 0.05 0.06 -0.04 -0.06 0.11 0.05 0.12 -0.07 -0.02 0.03 -0.03 -0.01 -0.02 -0.09 0.05 0.07 0.08 0.11 0.21 0.04 -0.09 -0.21 -0.04 0.05 -0.03 -0.00 0.06 0.03 -0.04 0.08 -0.01 0.02 0.16 0.04 -0.02 -0.00 0.03 -0.03 -0.01 0.03 -0.03 -0.03 0.02 -0.01 0.01 0.03 -0.02 -0.01 0.02 -0.05 -0.10 0.05 -0.05 -0.08 0.02 -0.02 -0.01 0.03 0.14 -0.08 -0.06 -0.07 0.02 0.06 -0.09 -0.05 0.01 -0.01 -0.07 -0.00 0.26 -0.13 -0.13 0.05 -0.03 0.00 0.03 0.11 0.05 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1.968 4.151 6 0.600 1.964 3.926 7 0.602 1.957 3.678 8 0.605 1.944 3.331 9 0.606 1.942 3.292 10 0.614 1.916 2.843 11 0.617 1.905 2.698 12 0.636 1.846 2.173 13 0.638 1.841 2.138 14 0.657 1.781 1.813 15 0.668 1.748 1.670 16 0.681 1.708 1.525 17 0.691 1.678 1.429 18 0.733 1.559 1.131 19 0.743 1.530 1.073 20 0.752 1.506 1.026 21 0.762 1.481 0.982 22 0.782 1.429 0.896 23 0.784 1.424 0.887 24 0.794 1.397 0.847 25 0.801 1.381 0.824 26 0.807 1.366 0.803 27 0.888 1.178 0.581 28 0.893 1.165 0.569 29 0.953 1.042 0.458 0.328967e+24 23.517153 54.150245 0.960186e+08 7.982356 18.380053 0.100000e+01 0.000000 0.000000 0.243296e+09 8.386135 19.309788 0.140819e+08 7.148663 16.460404 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.4306 0.9060 -8.4994 18.5209 -113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274 13.8102 0.5785 -14.3886 8.8695 -25.8931 4.6274 405.5257 9.2513 -50.4809 25.7201 52.6518 -72.6733 35.1320 25.3680 -32.7028 38.1566 -12892.7218 -1999.6387 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Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7462,-3.9017,1.2773;1.7887,3.2559,.261;3.0201,3.0588,.7942;3.1626,4.7704,-.5667;.3405,1.8362,-2.8404;.6584,1.0811,-.3502;-.6034,.2585,.0555;.6457,2.3759,.5235;1.9738,.3152,-.1414;-.7575,-1.0695,-.7013;-1.9924,-1.8051,-.2373;.4988,1.4882,-1.7533;2.9414,.2162,-1.1433;2.2367,-.2495,1.1139;-3.2364,-1.5608,-.8285;-1.9277,-2.7072,.8298;4.1495,-.4382,-.8983;3.4436,-.8998,1.3579;1.9141,4.3006,-.5651;4.4056,-.9961,.3513;-4.3903,-2.1965,-.3738;-3.0691,-3.354,1.3001;3.8268,3.9847,.2824;-4.29,-3.0869,.6901;-1.4861,.8828,-.11;-.5455,.0659,1.1289;-.2476,2.9681,.3329;.6701,2.102,1.5775;.1274,-1.6891,-.5365;-.8239,-.8758,-1.7757;2.7647,.6469,-2.1218;1.5024,-.1842,1.9087;3.2023,2.3074,1.4578;-.9723,-2.915,1.3008;4.8873,-.5091,-1.6896;3.6296,-1.3342,2.3337;1.0802,4.6782,-1.1358;5.3437,-1.5056,.5408;-5.3479,-2.0035,-.8416;-3.0076,-4.0549,2.1234;4.8697,4.0565,.5489;-3.3099,-.8671,-1.6598; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenbuconazole CONF60 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2021.8204020609 42 42 42 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 -0.0481748946 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.442242 0.000000 11.204057 1.356251 0.000000 12.568758 2.205956 2.191326 0.000000 9.323485 3.705597 4.678185 4.663024 0.000000 8.276292 2.526034 3.286102 4.464162 2.621504 0.000000 6.726760 3.840431 4.638636 5.909919 3.430189 1.559932 0.000000 8.990698 1.466299 2.485471 3.641074 3.420582 1.562022 2.502484 0.000000 8.910381 2.973855 3.081757 4.630650 3.502314 1.536439 2.585342 2.540161 0.000000 6.068270 5.110575 5.792172 7.034875 3.771510 2.598662 1.536178 3.916529 3.113060 0.000000 4.558697 6.337062 7.060165 8.361759 5.047469 3.920378 2.504648 5.001817 4.498396 1.510367 0.000000 8.788413 2.974198 3.913235 4.390531 1.152381 1.469633 2.449207 2.448128 2.479941 3.037547 4.398820 0.000000 9.914222 3.541205 3.440962 4.595874 3.502787 2.566920 3.742213 3.565475 1.396340 3.940854 5.408173 2.820737 0.000000 8.780239 3.635408 3.414813 5.374150 4.856198 2.530874 3.073160 3.126106 1.401339 3.596189 4.704310 3.776376 2.410067 0.000000 4.026617 7.045547 7.944672 9.005567 5.327422 4.730553 3.320269 5.691736 5.580179 2.530321 1.398868 4.909518 6.436014 5.953778 0.000000 4.026026 7.049334 7.597873 9.152857 6.265523 4.736148 3.338899 5.705498 5.029860 2.528920 1.398815 5.491901 6.012217 4.843811 2.403526 0.000000 10.707694 4.534682 4.045874 5.311639 4.842850 3.846604 4.897410 4.713513 2.423626 4.951359 6.326726 4.215414 1.395603 2.782704 7.471046 6.713128 0.000000 9.668033 4.605649 4.020947 5.994557 5.894133 3.820871 4.406336 4.388024 2.425732 4.681684 5.737043 4.904495 2.784494 1.392493 7.059717 5.691707 2.408672 0.000000 11.373384 1.337742 2.147787 1.333944 3.704910 3.462371 4.802252 2.549279 4.008296 5.999464 7.255836 3.365158 4.251065 4.860744 7.807266 8.112556 5.250125 5.751675 0.000000 10.599987 4.993612 4.307959 5.970023 5.893621 4.341517 5.172176 5.053439 2.806395 5.269836 6.475707 5.085750 2.418169 2.417268 7.753144 6.577734 1.392308 1.395650 5.924769 0.000000 2.733546 8.265130 9.159509 10.277248 6.687863 6.019388 4.533459 6.860960 6.845830 3.817696 2.433530 6.275636 7.756779 7.065504 1.393716 2.788192 8.734708 8.127122 9.055109 8.907016 0.000000 2.732685 8.268573 8.857670 10.407944 7.463757 6.023979 4.547425 6.872690 6.400971 3.816850 2.433608 6.745397 7.405607 6.150123 2.788333 1.393763 8.089700 6.959992 9.322268 7.894999 2.426393 0.000000 12.443017 2.164547 1.330425 1.333926 5.149980 4.343928 5.793323 3.572968 4.132590 6.894062 8.225216 4.631640 4.125288 4.598768 9.048519 8.842759 4.589160 5.016229 2.115727 5.014879 10.303345 10.121559 0.000000 1.769047 8.795759 9.550759 10.902154 7.625083 6.552915 5.018473 7.364064 7.176411 4.299315 2.789651 7.059286 8.158703 7.129351 2.396871 2.396728 8.986825 8.064563 9.728351 8.949807 1.390873 1.390721 10.772891 0.000000 6.554802 4.061230 5.085089 6.077188 3.420578 2.167002 1.093811 2.678597 3.506338 2.166069 2.738124 2.646996 4.595081 4.079144 3.090510 3.737133 5.841771 5.443753 4.842495 6.201256 4.241041 4.737635 6.164605 4.925470 0.000000 6.543080 4.046985 4.667212 6.225551 4.435599 2.160532 1.092125 2.668569 2.832463 2.164174 2.731415 3.379448 4.164597 2.800045 3.703901 3.112824 5.138730 4.110698 5.181915 5.123077 4.707369 4.253663 5.932163 4.914634 1.757013 0.000000 8.849996 2.057797 3.301310 3.960636 3.420058 2.201880 2.746972 1.088594 3.492525 4.199017 5.114000 2.664449 4.463371 4.139447 5.549184 5.939580 5.696761 5.443962 2.693477 6.112948 6.658481 6.990435 4.199562 7.289142 2.465486 3.024156 0.000000 8.792280 2.077492 2.655434 4.234417 4.438091 2.181311 2.708617 1.089197 2.801160 4.157961 5.064302 3.391133 4.014595 2.863300 5.870744 5.516800 4.968670 4.092829 3.312428 5.005550 6.920420 6.620143 3.896973 7.232832 2.997175 2.413392 1.772394 0.000000 6.533353 5.277253 5.716762 7.137179 4.216834 2.826841 2.162777 4.232773 2.753713 1.092811 2.143881 3.422611 3.452149 3.040634 3.378888 2.669482 4.227658 3.899827 6.250613 4.423973 4.549020 4.045053 6.822669 4.792823 3.065982 2.511260 4.752546 4.374430 0.000000 6.535069 5.295701 6.071353 7.016628 3.137524 2.838769 2.165279 4.244893 3.452062 1.093771 2.143736 2.708939 3.971106 4.255497 2.680827 3.370602 5.069071 5.294439 5.979699 5.646781 4.053329 4.543538 7.034821 4.794065 2.511148 3.066143 4.421993 4.726799 1.761313 0.000000 10.231347 3.665678 3.792852 4.424966 2.794274 2.786357 4.029338 3.804951 2.158169 4.167730 5.673909 2.445050 1.083621 3.398875 6.523819 6.479194 2.142858 3.867984 4.061570 3.392406 7.895277 7.858155 4.248455 8.462657 4.708785 4.675730 4.526350 4.493237 3.863414 3.913602 0.000000 8.170816 3.825092 3.749992 5.782032 5.290232 2.723285 2.839885 3.034250 2.162071 3.564173 4.409822 4.149065 3.397894 1.084038 5.643087 4.392615 3.866642 2.140968 5.138366 3.393113 6.632038 5.596172 5.042559 6.592630 3.761012 2.205594 3.934856 2.455400 3.183500 4.411944 4.304583 0.000000 10.893233 2.080936 1.018912 3.188500 5.185233 3.353227 4.543982 2.722872 2.834646 5.634267 6.838893 4.276818 3.347611 2.754717 7.851590 7.201159 3.739853 3.217853 3.118420 3.685858 9.015982 8.450267 2.141252 9.264007 5.144766 4.379329 3.688335 2.543334 5.422592 6.066156 3.970176 3.049739 0.000000 4.874939 6.839896 7.202890 8.924683 6.437929 4.621023 3.428965 5.587018 4.603654 2.731403 2.153709 5.556961 5.576279 4.175768 3.390325 1.085285 6.099434 4.854261 7.992343 5.788348 3.873445 2.142305 8.466048 3.377842 4.083849 3.016168 6.006100 5.286175 2.467300 3.693997 6.194075 3.735095 6.687670 0.000000 11.549195 5.251797 4.731381 5.666522 5.243941 4.712372 5.812215 5.586821 3.400692 5.758001 7.149687 4.822115 2.147357 3.866865 8.236624 7.590904 1.084199 3.394652 5.765223 2.152767 9.521173 8.963030 5.020795 9.824955 6.712143 6.147337 6.522954 5.939351 5.037736 5.723565 2.455311 4.950827 4.547297 7.004641 0.000000 9.778306 5.362295 4.694690 6.774712 6.902292 4.676053 5.064115 5.093654 3.404143 5.341200 6.199907 5.871281 3.868705 2.145855 7.562652 5.918639 3.393984 1.084242 6.564843 2.155528 8.508451 7.072552 5.704188 8.276093 6.087503 4.565455 6.127499 4.597590 4.541987 6.077112 4.952220 2.455214 3.769746 4.974255 4.295255 0.000000 11.226685 2.115639 3.179706 2.160734 3.395517 3.705934 4.877237 2.871068 4.563233 6.049905 7.230524 3.300774 4.834577 5.539054 7.592932 8.213041 5.971102 6.551221 1.078741 6.742994 8.818663 9.363053 3.167942 9.616058 4.694991 5.389364 2.616173 3.763900 6.466059 5.906040 4.478969 5.752419 4.104983 8.234443 6.458256 7.395000 0.000000 11.369705 5.948775 5.128078 6.735884 6.901621 5.425579 6.222128 6.094046 3.890562 6.241602 7.383267 6.139947 3.401717 3.399940 8.688844 7.375604 2.153258 2.155194 6.833510 1.084171 9.801254 8.646860 5.701892 9.763717 7.264576 6.123546 7.163789 5.994277 5.329530 6.618271 4.286445 4.286326 4.468248 6.515768 2.485087 2.486352 7.695940 0.000000 2.872568 8.933538 9.915925 10.880700 7.148144 6.769917 5.332139 7.547502 7.711971 4.686539 3.415273 6.870715 8.586650 8.026603 2.157428 3.871259 9.625669 9.129392 9.620532 9.877674 1.083076 3.406432 11.013468 2.153794 4.876418 5.588231 7.218702 7.676124 5.492776 4.755125 8.630073 7.602707 9.847683 4.956498 10.378403 9.546018 9.276403 10.792062 0.000000 2.870472 8.939887 9.418323 11.099297 8.399669 6.777705 5.353696 7.567085 7.002996 4.685592 3.415507 7.619046 8.019002 6.557643 3.871297 2.157831 8.569439 7.222074 10.063113 8.212903 3.406107 1.082979 10.711391 2.153178 5.628900 4.902253 7.755462 7.192422 4.743406 5.484427 8.570218 5.947188 8.915441 2.473587 9.457297 7.176301 10.178404 8.873973 4.298447 0.000000 13.287709 3.196313 2.115847 2.160645 6.077101 5.234181 6.680072 4.546209 4.781215 7.713911 9.058954 5.567883 4.618406 5.078798 9.957968 9.593262 4.776563 5.220534 3.167990 5.077799 11.211611 10.886019 1.078849 11.616714 7.134632 6.751752 5.236221 4.744990 7.528642 7.883416 4.815521 5.583146 2.581830 9.126676 5.084921 5.812349 4.193462 5.582298 11.960635 11.416082 0.000000 4.875613 6.832607 7.842417 8.652721 4.693250 4.610630 3.396241 5.561495 5.623279 2.733904 2.153855 4.479071 6.365436 6.232137 1.085215 3.390349 7.510371 7.397078 7.429247 7.974323 2.142123 3.873516 8.845583 3.377869 2.964877 4.036038 5.296971 5.927552 3.708418 2.488708 6.277444 6.029883 7.887061 4.292284 8.205023 8.020182 7.092088 8.951771 2.472744 4.956465 9.799308 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-7.0714,-.2061,-.6943;3.305,-1.3501,-.9418;4.1169,-.3165,-1.2765;5.3807,-1.894,-.4299;1.5816,-2.0106,2.2714;1.1562,-.5629,.1277;-.3769,-.5885,-.1592;1.8447,-1.3011,-1.0644;1.7227,.8584,.2676;-1.2285,.107,.9136;-2.6932,.0483,.5498;1.4004,-1.3531,1.3425;2.5224,1.2348,1.3486;1.4792,1.7879,-.7524;-3.4817,-1.0443,.9257;-3.2797,1.0604,-.2173;3.0673,2.5181,1.4128;2.0257,3.0671,-.6885;4.1064,-2.2886,-.4257;2.823,3.4369,.3957;-4.8212,-1.1321,.5512;-4.6175,.9927,-.6024;5.36,-.6706,-.9612;-5.3721,-.1084,-.2125;-.6885,-1.6322,-.2591;-.5434,-.1118,-1.1276;1.5077,-2.334,-1.1325;1.6046,-.7887,-1.9951;-.9123,1.1483,1.0131;-1.068,-.376,1.8818;2.7289,.5343,2.1492;.8633,1.5191,-1.6031;3.7507,.5409,-1.6873;-2.6878,1.9194,-.5167;3.6823,2.7942,2.2619;1.8247,3.7752,-1.4845;3.722,-3.23,-.0655;3.2454,4.4341,.4466;-5.424,-1.9804,.8514;-5.0637,1.7842,-1.1917;6.2078,-.0259,-1.133;-3.0485,-1.8397,1.5235; 0.4641693 0.0944232 0.0866673 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= 644 RedAO= T EigKep= 1.02D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 7.93D-07 NBFU= 642 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= 653 653 653 653 653 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21408440435 -1414.21408440409 0.000000000253 -1414.21408440 2 1.408811721716e+03 -7.328600998436e+03 2.483806754623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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. PT1278.100S 2024-12-24T05:51:35.000 -101.56205 -14.48195 -14.47198 -14.37102 -14.34298 -10.30764 -10.30602 -10.27426 -10.26891 -10.24515 -10.24157 -10.21757 -10.20301 -10.19882 -10.19724 -10.19718 -10.19596 -10.19433 -10.19358 -10.19346 -10.19343 -10.18934 -10.18905 -10.18571 -9.47661 -7.24103 -7.23155 -7.23122 -1.17681 -0.98621 -0.95209 -0.94048 -0.90184 -0.89573 -0.86141 -0.85045 -0.79600 -0.77747 -0.77111 -0.76755 -0.75021 -0.72162 -0.71006 -0.69930 -0.65644 -0.63379 -0.63069 -0.62677 -0.61499 -0.59331 -0.56447 -0.55881 -0.55261 -0.53667 -0.52058 -0.51020 -0.49665 -0.49399 -0.48435 -0.47913 -0.46974 -0.46685 -0.45552 -0.45242 -0.44432 -0.43960 -0.42879 -0.42301 -0.41224 -0.40202 -0.39372 -0.39130 -0.37982 -0.37652 -0.37464 -0.36979 -0.36603 -0.36389 -0.35718 -0.35401 -0.35034 -0.34593 -0.33727 -0.32557 -0.28107 -0.27855 -0.27513 -0.25389 -0.08372 -0.04509 -0.03876 -0.03245 -0.02997 -0.02282 -0.01376 -0.00591 -0.00262 0.00067 0.00329 0.00391 0.00855 0.01390 0.02168 0.02295 0.02883 0.03196 0.03345 0.03502 0.04454 0.04682 0.04972 0.05122 0.05225 0.05830 0.06077 0.06430 0.06533 0.06700 0.07503 0.07811 0.08267 0.08353 0.08890 0.09196 0.09492 0.09678 0.09864 0.10395 0.10689 0.10848 0.11273 0.11563 0.11772 0.12087 0.12452 0.12784 0.12908 0.13388 0.13431 0.13574 0.14091 0.14308 0.14361 0.14814 0.15010 0.15350 0.15656 0.15785 0.15918 0.16091 0.16524 0.16933 0.17182 0.17366 0.17654 0.18172 0.18211 0.18637 0.18748 0.19226 0.19372 0.19711 0.19892 0.20011 0.20342 0.20517 0.20819 0.20971 0.21220 0.21269 0.21461 0.21547 0.21962 0.22254 0.22521 0.22627 0.22711 0.23006 0.23294 0.23435 0.23935 0.24288 0.24509 0.24649 0.24884 0.25328 0.25516 0.25671 0.26049 0.26160 0.26389 0.26784 0.26896 0.27040 0.27399 0.28045 0.28191 0.28405 0.28804 0.29112 0.29331 0.29630 0.29973 0.30144 0.30535 0.30903 0.31134 0.31424 0.31712 0.32264 0.32538 0.32977 0.33188 0.33841 0.34313 0.34488 0.34694 0.35115 0.35465 0.36367 0.36681 0.37282 0.37605 0.38448 0.39492 0.39755 0.40483 0.40834 0.41236 0.43034 0.44163 0.45111 0.45461 0.45803 0.46889 0.47962 0.48736 0.50315 0.51004 0.51589 0.51961 0.52292 0.52734 0.53372 0.54119 0.54748 0.55095 0.55518 0.55706 0.56510 0.57251 0.57759 0.57955 0.58194 0.58926 0.59525 0.59816 0.60229 0.60556 0.61470 0.61564 0.61877 0.63188 0.63410 0.63885 0.64060 0.64872 0.65543 0.65765 0.66123 0.66869 0.67367 0.67948 0.68297 0.68653 0.69044 0.69440 0.69658 0.70186 0.70564 0.70786 0.71228 0.71378 0.72487 0.73056 0.73323 0.73633 0.73896 0.74460 0.75269 0.75837 0.76736 0.76857 0.77171 0.77936 0.78260 0.78402 0.78899 0.79746 0.80559 0.81007 0.81582 0.82866 0.83225 0.83875 0.84332 0.84684 0.85010 0.85397 0.85688 0.86124 0.86260 0.86796 0.86976 0.87856 0.88069 0.88861 0.89325 0.89710 0.90191 0.90905 0.91211 0.91980 0.92397 0.93488 0.94155 0.95001 0.95359 0.95817 0.96416 0.97256 0.97651 0.99030 0.99805 1.00434 1.01224 1.01971 1.02952 1.03536 1.03841 1.04379 1.04788 1.06147 1.07089 1.07267 1.07507 1.08217 1.09628 1.09888 1.11441 1.12841 1.13451 1.13496 1.15113 1.15824 1.16640 1.17405 1.19528 1.19999 1.20738 1.22608 1.24780 1.25559 1.26354 1.28378 1.29030 1.30103 1.30839 1.31251 1.31533 1.33143 1.36515 1.37216 1.38357 1.40218 1.40990 1.44299 1.45800 1.46373 1.47477 1.48742 1.49664 1.49738 1.50377 1.51744 1.52532 1.53280 1.53671 1.54742 1.55070 1.55532 1.56225 1.57617 1.58139 1.59419 1.60212 1.61074 1.61362 1.61885 1.62536 1.63236 1.64678 1.64725 1.65480 1.66123 1.67144 1.67285 1.67968 1.68469 1.68655 1.69789 1.70528 1.71766 1.72573 1.72904 1.74025 1.74386 1.74883 1.75148 1.75644 1.76717 1.77111 1.77624 1.78442 1.80352 1.80821 1.81121 1.81854 1.83751 1.84419 1.85928 1.86651 1.87913 1.89541 1.90048 1.91209 1.91997 1.92561 1.93177 1.93830 1.94515 1.95078 1.95548 1.96212 1.96678 1.97723 1.98668 1.98975 1.99510 2.01867 2.02068 2.03686 2.04546 2.04860 2.06294 2.07271 2.07496 2.08239 2.09171 2.10326 2.12406 2.13654 2.15809 2.17573 2.18009 2.19418 2.20878 2.21717 2.22782 2.25521 2.26303 2.26782 2.27481 2.28255 2.29152 2.30799 2.31955 2.32486 2.33524 2.34479 2.37481 2.39037 2.39629 2.39809 2.40560 2.41185 2.41599 2.42663 2.43384 2.44326 2.45996 2.46065 2.50002 2.50839 2.52528 2.53448 2.54013 2.58031 2.58726 2.60165 2.61471 2.61931 2.62321 2.62759 2.63054 2.64806 2.65903 2.66429 2.66751 2.67352 2.68983 2.69500 2.71677 2.72041 2.73001 2.74041 2.74600 2.74770 2.75898 2.76343 2.76755 2.78350 2.78555 2.79071 2.79321 2.79527 2.81344 2.81885 2.81952 2.83448 2.84024 2.84799 2.85378 2.86439 2.86744 2.88505 2.89223 2.89823 2.90393 2.90454 2.91544 2.92080 2.92781 2.93069 2.94048 2.95478 2.96310 2.97878 2.99440 3.00253 3.01931 3.04508 3.06238 3.08268 3.08770 3.10083 3.11942 3.13773 3.14682 3.17087 3.18135 3.19944 3.22553 3.25992 3.27849 3.30597 3.34534 3.36966 3.38362 3.41236 3.45329 3.48881 3.49162 3.50612 3.53151 3.55903 3.57873 3.60368 3.62898 3.66204 3.67402 3.71633 3.72735 3.77769 3.79498 3.80383 3.81573 3.84582 3.85800 3.89120 3.91733 3.98343 3.98645 4.01607 4.02670 4.05045 4.07189 4.11255 4.14165 4.14698 4.15267 4.16018 4.19591 4.25234 4.33010 4.38554 4.44118 4.66380 4.73283 4.81637 4.83083 4.83590 5.11518 5.42175 9.76972 23.55100 23.62861 23.78094 23.83117 23.87527 23.88007 23.89898 23.91535 23.93677 23.95026 23.95831 23.97257 24.05786 24.06648 24.08180 24.08750 24.16938 24.17847 24.37173 25.82365 26.11607 26.59067 35.42849 35.48049 35.62905 35.89109 215.76106 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 39 40 41 42 Cl N N N N C C C C 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 H 0.336185 0.126412 -0.027769 -0.155560 -0.312103 1.109498 -0.228838 -0.811512 1.596998 -1.049888 1.131442 -0.347009 -0.978729 -0.530152 -0.434214 -0.444079 -0.369829 -0.302443 0.029657 -0.273218 -0.844117 -0.905631 0.032060 0.988685 0.198244 0.193718 0.260094 0.256583 0.181030 0.174833 0.175447 0.167653 0.413370 0.160963 0.168732 0.168254 0.231506 0.168351 0.180215 0.179548 0.225872 0.159740 1.00000 16.4306 0.9060 -8.4994 18.5209 -113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274 13.8102 0.5785 -14.3886 8.8695 -25.8931 4.6274 405.5257 9.2513 -50.4809 25.7201 52.6518 -72.6733 35.1320 25.3680 -32.7028 38.1566 -12892.7214 -1999.6387 -1009.0186 397.9148 -507.7574 69.1638 28.1234 -82.3548 63.0058 -2353.6433 -2168.2344 -560.7691 -34.3313 -33.0626 62.5182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction fenbuconazole CONF60 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2140844 RMSD=3.390e-09 Dipole=5.0201716,4.5305386,2.7144284 Quadrupole=10.201143,4.9475792,-15.1487222,5.6649021,14.3654757,10.8844222 PG=C01 [X(C19H18Cl1N4)] 0 -5.7462361676 -3.9017477312 1.2772875727 0 1.7887212264 3.2559030957 0.2609822989 0 3.0200746768 3.0588079727 0.7942172335 0 3.1625772149 4.7704274171 -0.5666505894 0 0.3404536748 1.8362264073 -2.8403862332 0 0.6583924661 1.0811255838 -0.3502016849 0 -0.6033714235 0.2584750987 0.0554884244 0 0.6456538148 2.3758518795 0.523545406 0 1.973841252 0.3152112362 -0.1413571707 0 -0.7575216151 -1.069450183 -0.7012786569 0 -1.9923608901 -1.8050709447 -0.2373352554 0 0.4987621863 1.4882352427 -1.7532699461 0 2.9413962459 0.2162357823 -1.1432586921 0 2.2366924441 -0.2495214754 1.1139268633 0 -3.2364119216 -1.5608122029 -0.8285255786 0 -1.9276524519 -2.7071617813 0.8297770326 0 4.1494762226 -0.4381747778 -0.898313554 0 3.4435938236 -0.8998483724 1.3578535879 0 1.9141128841 4.3005961478 -0.5651205151 0 4.4056009091 -0.9961484612 0.351321416 0 -4.3903246268 -2.1965152194 -0.3737601784 0 -3.0691052009 -3.3540101243 1.3001482005 0 3.8267612156 3.9847357329 0.2824113783 0 -4.2899864552 -3.0868543751 0.6900805709 0 -1.4861058447 0.8828297521 -0.1099891523 0 -0.5454903203 0.0658877223 1.1289392341 0 -0.2475874953 2.968145373 0.3329029683 0 0.670116825 2.1019596084 1.5774597282 0 0.1273825977 -1.6891394596 -0.5364577104 0 -0.8238680942 -0.8757645808 -1.7757176325 0 2.7647269004 0.6468939459 -2.1218060818 0 1.502436338 -0.1841903053 1.9087470498 0 3.2023149293 2.3073890736 1.4577986169 0 -0.9722682926 -2.9149811711 1.3008362461 0 4.8872932183 -0.5091462083 -1.6895629166 0 3.6296321605 -1.3341970087 2.3337184987 0 1.0801938949 4.6781869181 -1.1358097515 0 5.3436790023 -1.505599385 0.5407842524 0 -5.3478967907 -2.0034845385 -0.8415734536 0 -3.0075827299 -4.0549391818 2.1234078017 0 4.8697136797 4.0565349255 0.5488898521 0 -3.3098625238 -0.8671268487 -1.6598476752 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7462,-3.9017,1.2773;1.7887,3.2559,.261;3.0201,3.0588,.7942;3.1626,4.7704,-.5667;.3405,1.8362,-2.8404;.6584,1.0811,-.3502;-.6034,.2585,.0555;.6457,2.3759,.5235;1.9738,.3152,-.1414;-.7575,-1.0695,-.7013;-1.9924,-1.8051,-.2373;.4988,1.4882,-1.7533;2.9414,.2162,-1.1433;2.2367,-.2495,1.1139;-3.2364,-1.5608,-.8285;-1.9277,-2.7072,.8298;4.1495,-.4382,-.8983;3.4436,-.8998,1.3579;1.9141,4.3006,-.5651;4.4056,-.9961,.3513;-4.3903,-2.1965,-.3738;-3.0691,-3.354,1.3001;3.8268,3.9847,.2824;-4.29,-3.0869,.6901;-1.4861,.8828,-.11;-.5455,.0659,1.1289;-.2476,2.9681,.3329;.6701,2.102,1.5775;.1274,-1.6891,-.5365;-.8239,-.8758,-1.7757;2.7647,.6469,-2.1218;1.5024,-.1842,1.9087;3.2023,2.3074,1.4578;-.9723,-2.915,1.3008;4.8873,-.5091,-1.6896;3.6296,-1.3342,2.3337;1.0802,4.6782,-1.1358;5.3437,-1.5056,.5408;-5.3479,-2.0035,-.8416;-3.0076,-4.0549,2.1234;4.8697,4.0565,.5489;-3.3099,-.8671,-1.6598; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 fenbuconazole CONF60 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 668 A 644 A 644 1025 668 88 88 2021.8204020609 42 42 42 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 -0.0481748946 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.442242 0.000000 11.204057 1.356251 0.000000 12.568758 2.205956 2.191326 0.000000 9.323485 3.705597 4.678185 4.663024 0.000000 8.276292 2.526034 3.286102 4.464162 2.621504 0.000000 6.726760 3.840431 4.638636 5.909919 3.430189 1.559932 0.000000 8.990698 1.466299 2.485471 3.641074 3.420582 1.562022 2.502484 0.000000 8.910381 2.973855 3.081757 4.630650 3.502314 1.536439 2.585342 2.540161 0.000000 6.068270 5.110575 5.792172 7.034875 3.771510 2.598662 1.536178 3.916529 3.113060 0.000000 4.558697 6.337062 7.060165 8.361759 5.047469 3.920378 2.504648 5.001817 4.498396 1.510367 0.000000 8.788413 2.974198 3.913235 4.390531 1.152381 1.469633 2.449207 2.448128 2.479941 3.037547 4.398820 0.000000 9.914222 3.541205 3.440962 4.595874 3.502787 2.566920 3.742213 3.565475 1.396340 3.940854 5.408173 2.820737 0.000000 8.780239 3.635408 3.414813 5.374150 4.856198 2.530874 3.073160 3.126106 1.401339 3.596189 4.704310 3.776376 2.410067 0.000000 4.026617 7.045547 7.944672 9.005567 5.327422 4.730553 3.320269 5.691736 5.580179 2.530321 1.398868 4.909518 6.436014 5.953778 0.000000 4.026026 7.049334 7.597873 9.152857 6.265523 4.736148 3.338899 5.705498 5.029860 2.528920 1.398815 5.491901 6.012217 4.843811 2.403526 0.000000 10.707694 4.534682 4.045874 5.311639 4.842850 3.846604 4.897410 4.713513 2.423626 4.951359 6.326726 4.215414 1.395603 2.782704 7.471046 6.713128 0.000000 9.668033 4.605649 4.020947 5.994557 5.894133 3.820871 4.406336 4.388024 2.425732 4.681684 5.737043 4.904495 2.784494 1.392493 7.059717 5.691707 2.408672 0.000000 11.373384 1.337742 2.147787 1.333944 3.704910 3.462371 4.802252 2.549279 4.008296 5.999464 7.255836 3.365158 4.251065 4.860744 7.807266 8.112556 5.250125 5.751675 0.000000 10.599987 4.993612 4.307959 5.970023 5.893621 4.341517 5.172176 5.053439 2.806395 5.269836 6.475707 5.085750 2.418169 2.417268 7.753144 6.577734 1.392308 1.395650 5.924769 0.000000 2.733546 8.265130 9.159509 10.277248 6.687863 6.019388 4.533459 6.860960 6.845830 3.817696 2.433530 6.275636 7.756779 7.065504 1.393716 2.788192 8.734708 8.127122 9.055109 8.907016 0.000000 2.732685 8.268573 8.857670 10.407944 7.463757 6.023979 4.547425 6.872690 6.400971 3.816850 2.433608 6.745397 7.405607 6.150123 2.788333 1.393763 8.089700 6.959992 9.322268 7.894999 2.426393 0.000000 12.443017 2.164547 1.330425 1.333926 5.149980 4.343928 5.793323 3.572968 4.132590 6.894062 8.225216 4.631640 4.125288 4.598768 9.048519 8.842759 4.589160 5.016229 2.115727 5.014879 10.303345 10.121559 0.000000 1.769047 8.795759 9.550759 10.902154 7.625083 6.552915 5.018473 7.364064 7.176411 4.299315 2.789651 7.059286 8.158703 7.129351 2.396871 2.396728 8.986825 8.064563 9.728351 8.949807 1.390873 1.390721 10.772891 0.000000 6.554802 4.061230 5.085089 6.077188 3.420578 2.167002 1.093811 2.678597 3.506338 2.166069 2.738124 2.646996 4.595081 4.079144 3.090510 3.737133 5.841771 5.443753 4.842495 6.201256 4.241041 4.737635 6.164605 4.925470 0.000000 6.543080 4.046985 4.667212 6.225551 4.435599 2.160532 1.092125 2.668569 2.832463 2.164174 2.731415 3.379448 4.164597 2.800045 3.703901 3.112824 5.138730 4.110698 5.181915 5.123077 4.707369 4.253663 5.932163 4.914634 1.757013 0.000000 8.849996 2.057797 3.301310 3.960636 3.420058 2.201880 2.746972 1.088594 3.492525 4.199017 5.114000 2.664449 4.463371 4.139447 5.549184 5.939580 5.696761 5.443962 2.693477 6.112948 6.658481 6.990435 4.199562 7.289142 2.465486 3.024156 0.000000 8.792280 2.077492 2.655434 4.234417 4.438091 2.181311 2.708617 1.089197 2.801160 4.157961 5.064302 3.391133 4.014595 2.863300 5.870744 5.516800 4.968670 4.092829 3.312428 5.005550 6.920420 6.620143 3.896973 7.232832 2.997175 2.413392 1.772394 0.000000 6.533353 5.277253 5.716762 7.137179 4.216834 2.826841 2.162777 4.232773 2.753713 1.092811 2.143881 3.422611 3.452149 3.040634 3.378888 2.669482 4.227658 3.899827 6.250613 4.423973 4.549020 4.045053 6.822669 4.792823 3.065982 2.511260 4.752546 4.374430 0.000000 6.535069 5.295701 6.071353 7.016628 3.137524 2.838769 2.165279 4.244893 3.452062 1.093771 2.143736 2.708939 3.971106 4.255497 2.680827 3.370602 5.069071 5.294439 5.979699 5.646781 4.053329 4.543538 7.034821 4.794065 2.511148 3.066143 4.421993 4.726799 1.761313 0.000000 10.231347 3.665678 3.792852 4.424966 2.794274 2.786357 4.029338 3.804951 2.158169 4.167730 5.673909 2.445050 1.083621 3.398875 6.523819 6.479194 2.142858 3.867984 4.061570 3.392406 7.895277 7.858155 4.248455 8.462657 4.708785 4.675730 4.526350 4.493237 3.863414 3.913602 0.000000 8.170816 3.825092 3.749992 5.782032 5.290232 2.723285 2.839885 3.034250 2.162071 3.564173 4.409822 4.149065 3.397894 1.084038 5.643087 4.392615 3.866642 2.140968 5.138366 3.393113 6.632038 5.596172 5.042559 6.592630 3.761012 2.205594 3.934856 2.455400 3.183500 4.411944 4.304583 0.000000 10.893233 2.080936 1.018912 3.188500 5.185233 3.353227 4.543982 2.722872 2.834646 5.634267 6.838893 4.276818 3.347611 2.754717 7.851590 7.201159 3.739853 3.217853 3.118420 3.685858 9.015982 8.450267 2.141252 9.264007 5.144766 4.379329 3.688335 2.543334 5.422592 6.066156 3.970176 3.049739 0.000000 4.874939 6.839896 7.202890 8.924683 6.437929 4.621023 3.428965 5.587018 4.603654 2.731403 2.153709 5.556961 5.576279 4.175768 3.390325 1.085285 6.099434 4.854261 7.992343 5.788348 3.873445 2.142305 8.466048 3.377842 4.083849 3.016168 6.006100 5.286175 2.467300 3.693997 6.194075 3.735095 6.687670 0.000000 11.549195 5.251797 4.731381 5.666522 5.243941 4.712372 5.812215 5.586821 3.400692 5.758001 7.149687 4.822115 2.147357 3.866865 8.236624 7.590904 1.084199 3.394652 5.765223 2.152767 9.521173 8.963030 5.020795 9.824955 6.712143 6.147337 6.522954 5.939351 5.037736 5.723565 2.455311 4.950827 4.547297 7.004641 0.000000 9.778306 5.362295 4.694690 6.774712 6.902292 4.676053 5.064115 5.093654 3.404143 5.341200 6.199907 5.871281 3.868705 2.145855 7.562652 5.918639 3.393984 1.084242 6.564843 2.155528 8.508451 7.072552 5.704188 8.276093 6.087503 4.565455 6.127499 4.597590 4.541987 6.077112 4.952220 2.455214 3.769746 4.974255 4.295255 0.000000 11.226685 2.115639 3.179706 2.160734 3.395517 3.705934 4.877237 2.871068 4.563233 6.049905 7.230524 3.300774 4.834577 5.539054 7.592932 8.213041 5.971102 6.551221 1.078741 6.742994 8.818663 9.363053 3.167942 9.616058 4.694991 5.389364 2.616173 3.763900 6.466059 5.906040 4.478969 5.752419 4.104983 8.234443 6.458256 7.395000 0.000000 11.369705 5.948775 5.128078 6.735884 6.901621 5.425579 6.222128 6.094046 3.890562 6.241602 7.383267 6.139947 3.401717 3.399940 8.688844 7.375604 2.153258 2.155194 6.833510 1.084171 9.801254 8.646860 5.701892 9.763717 7.264576 6.123546 7.163789 5.994277 5.329530 6.618271 4.286445 4.286326 4.468248 6.515768 2.485087 2.486352 7.695940 0.000000 2.872568 8.933538 9.915925 10.880700 7.148144 6.769917 5.332139 7.547502 7.711971 4.686539 3.415273 6.870715 8.586650 8.026603 2.157428 3.871259 9.625669 9.129392 9.620532 9.877674 1.083076 3.406432 11.013468 2.153794 4.876418 5.588231 7.218702 7.676124 5.492776 4.755125 8.630073 7.602707 9.847683 4.956498 10.378403 9.546018 9.276403 10.792062 0.000000 2.870472 8.939887 9.418323 11.099297 8.399669 6.777705 5.353696 7.567085 7.002996 4.685592 3.415507 7.619046 8.019002 6.557643 3.871297 2.157831 8.569439 7.222074 10.063113 8.212903 3.406107 1.082979 10.711391 2.153178 5.628900 4.902253 7.755462 7.192422 4.743406 5.484427 8.570218 5.947188 8.915441 2.473587 9.457297 7.176301 10.178404 8.873973 4.298447 0.000000 13.287709 3.196313 2.115847 2.160645 6.077101 5.234181 6.680072 4.546209 4.781215 7.713911 9.058954 5.567883 4.618406 5.078798 9.957968 9.593262 4.776563 5.220534 3.167990 5.077799 11.211611 10.886019 1.078849 11.616714 7.134632 6.751752 5.236221 4.744990 7.528642 7.883416 4.815521 5.583146 2.581830 9.126676 5.084921 5.812349 4.193462 5.582298 11.960635 11.416082 0.000000 4.875613 6.832607 7.842417 8.652721 4.693250 4.610630 3.396241 5.561495 5.623279 2.733904 2.153855 4.479071 6.365436 6.232137 1.085215 3.390349 7.510371 7.397078 7.429247 7.974323 2.142123 3.873516 8.845583 3.377869 2.964877 4.036038 5.296971 5.927552 3.708418 2.488708 6.277444 6.029883 7.887061 4.292284 8.205023 8.020182 7.092088 8.951771 2.472744 4.956465 9.799308 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-7.0714,-.2061,-.6943;3.305,-1.3501,-.9418;4.1169,-.3165,-1.2765;5.3807,-1.894,-.4299;1.5816,-2.0106,2.2714;1.1562,-.5629,.1277;-.3769,-.5885,-.1592;1.8447,-1.3011,-1.0644;1.7227,.8584,.2676;-1.2285,.107,.9136;-2.6932,.0483,.5498;1.4004,-1.3531,1.3425;2.5224,1.2348,1.3486;1.4792,1.7879,-.7524;-3.4817,-1.0443,.9257;-3.2797,1.0604,-.2173;3.0673,2.5181,1.4128;2.0257,3.0671,-.6885;4.1064,-2.2886,-.4257;2.823,3.4369,.3957;-4.8212,-1.1321,.5512;-4.6175,.9927,-.6024;5.36,-.6706,-.9612;-5.3721,-.1084,-.2125;-.6885,-1.6322,-.2591;-.5434,-.1118,-1.1276;1.5077,-2.334,-1.1325;1.6046,-.7887,-1.9951;-.9123,1.1483,1.0131;-1.068,-.376,1.8818;2.7289,.5343,2.1492;.8633,1.5191,-1.6031;3.7507,.5409,-1.6873;-2.6878,1.9194,-.5167;3.6823,2.7942,2.2619;1.8247,3.7752,-1.4845;3.722,-3.23,-.0655;3.2454,4.4341,.4466;-5.424,-1.9804,.8514;-5.0637,1.7842,-1.1917;6.2078,-.0259,-1.133;-3.0485,-1.8397,1.5235; 0.4641693 0.0944232 0.0866673 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= 644 RedAO= T EigKep= 1.02D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 7.93D-07 NBFU= 642 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= 653 653 653 653 653 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21408440435 -1414.21408440419 0.000000000157 -1414.21408440 2 1.408811721716e+03 -7.328600998436e+03 2.483806754623e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414672499 LenY= 1414225607 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 4.2670 290.57 0.0205 0.000 88 89 0.70012 -1414.05727514 2 Singlet-A 4.6361 267.43 0.0207 0.000 86 89 0.69726 3 Singlet-A 4.6966 263.99 0.0025 0.000 85 89 0.70198 4 Singlet-A 4.8626 254.98 0.0001 0.000 87 89 0.70266 5 Singlet-A 5.1030 242.96 0.0060 0.000 87 90 -0.12206 87 93 0.34186 88 92 0.58552 6 Singlet-A 5.2115 237.91 0.0471 0.000 85 90 0.19682 86 91 0.17713 88 90 0.62265 7 Singlet-A 5.3028 233.81 0.0163 0.000 85 90 0.38263 85 91 -0.13236 86 90 0.16410 86 91 0.34102 88 90 -0.31008 88 91 0.28649 8 Singlet-A 5.4496 227.51 0.0090 0.000 85 90 -0.17830 86 90 -0.11881 86 91 -0.19096 88 91 0.63545 9 Singlet-A 5.6254 220.40 0.2302 0.000 87 92 -0.25820 88 93 0.64560 10 Singlet-A 5.8337 212.53 0.0200 0.000 85 90 -0.18460 85 91 -0.27280 86 90 0.42531 86 91 -0.15057 87 90 0.41797 PT42601.400S 2024-12-24T07:20:54.000 -101.56205 -14.48195 -14.47198 -14.37102 -14.34298 -10.30764 -10.30602 -10.27426 -10.26891 -10.24515 -10.24157 -10.21757 -10.20301 -10.19882 -10.19724 -10.19718 -10.19596 -10.19433 -10.19358 -10.19346 -10.19343 -10.18934 -10.18905 -10.18571 -9.47661 -7.24103 -7.23155 -7.23122 -1.17681 -0.98621 -0.95209 -0.94048 -0.90184 -0.89573 -0.86141 -0.85045 -0.79600 -0.77747 -0.77111 -0.76755 -0.75021 -0.72162 -0.71006 -0.69930 -0.65644 -0.63379 -0.63069 -0.62677 -0.61499 -0.59331 -0.56447 -0.55881 -0.55261 -0.53667 -0.52058 -0.51020 -0.49665 -0.49399 -0.48435 -0.47913 -0.46974 -0.46685 -0.45552 -0.45242 -0.44432 -0.43960 -0.42879 -0.42301 -0.41224 -0.40202 -0.39372 -0.39130 -0.37982 -0.37652 -0.37464 -0.36979 -0.36603 -0.36389 -0.35718 -0.35401 -0.35034 -0.34593 -0.33727 -0.32557 -0.28107 -0.27855 -0.27513 -0.25389 -0.08372 -0.04509 -0.03876 -0.03245 -0.02997 -0.02282 -0.01376 -0.00591 -0.00262 0.00067 0.00329 0.00391 0.00855 0.01390 0.02168 0.02295 0.02883 0.03196 0.03345 0.03502 0.04454 0.04682 0.04972 0.05122 0.05225 0.05830 0.06077 0.06430 0.06533 0.06700 0.07503 0.07811 0.08267 0.08353 0.08890 0.09196 0.09492 0.09678 0.09864 0.10395 0.10689 0.10848 0.11273 0.11563 0.11772 0.12087 0.12452 0.12784 0.12908 0.13388 0.13431 0.13574 0.14091 0.14308 0.14361 0.14814 0.15010 0.15350 0.15656 0.15785 0.15918 0.16091 0.16524 0.16933 0.17182 0.17366 0.17654 0.18172 0.18211 0.18637 0.18748 0.19226 0.19372 0.19711 0.19892 0.20011 0.20342 0.20517 0.20819 0.20971 0.21220 0.21269 0.21461 0.21547 0.21962 0.22254 0.22521 0.22627 0.22711 0.23006 0.23294 0.23435 0.23935 0.24288 0.24509 0.24649 0.24884 0.25328 0.25516 0.25671 0.26049 0.26160 0.26389 0.26784 0.26896 0.27040 0.27399 0.28045 0.28191 0.28405 0.28804 0.29112 0.29331 0.29630 0.29973 0.30144 0.30535 0.30903 0.31134 0.31424 0.31712 0.32264 0.32538 0.32977 0.33188 0.33841 0.34313 0.34488 0.34694 0.35115 0.35465 0.36367 0.36681 0.37282 0.37605 0.38448 0.39492 0.39755 0.40483 0.40834 0.41236 0.43034 0.44163 0.45111 0.45461 0.45803 0.46889 0.47962 0.48736 0.50315 0.51004 0.51589 0.51961 0.52292 0.52734 0.53372 0.54119 0.54748 0.55095 0.55518 0.55706 0.56510 0.57251 0.57759 0.57955 0.58194 0.58926 0.59525 0.59816 0.60229 0.60556 0.61470 0.61564 0.61877 0.63188 0.63410 0.63885 0.64060 0.64872 0.65543 0.65765 0.66123 0.66869 0.67367 0.67948 0.68297 0.68653 0.69044 0.69440 0.69658 0.70186 0.70564 0.70786 0.71228 0.71378 0.72487 0.73056 0.73323 0.73633 0.73896 0.74460 0.75269 0.75837 0.76736 0.76857 0.77171 0.77936 0.78260 0.78402 0.78899 0.79746 0.80559 0.81007 0.81582 0.82866 0.83225 0.83875 0.84332 0.84684 0.85010 0.85397 0.85688 0.86124 0.86260 0.86796 0.86976 0.87856 0.88069 0.88861 0.89325 0.89710 0.90191 0.90905 0.91211 0.91980 0.92397 0.93488 0.94155 0.95001 0.95359 0.95817 0.96416 0.97256 0.97651 0.99030 0.99805 1.00434 1.01224 1.01971 1.02952 1.03536 1.03841 1.04379 1.04788 1.06147 1.07089 1.07267 1.07507 1.08217 1.09628 1.09888 1.11441 1.12841 1.13451 1.13496 1.15113 1.15824 1.16640 1.17405 1.19528 1.19999 1.20738 1.22608 1.24780 1.25559 1.26354 1.28378 1.29030 1.30103 1.30839 1.31251 1.31533 1.33143 1.36515 1.37216 1.38357 1.40218 1.40990 1.44299 1.45800 1.46373 1.47477 1.48742 1.49664 1.49738 1.50377 1.51744 1.52532 1.53280 1.53671 1.54742 1.55070 1.55532 1.56225 1.57617 1.58139 1.59419 1.60212 1.61074 1.61362 1.61885 1.62536 1.63236 1.64678 1.64725 1.65480 1.66123 1.67144 1.67285 1.67968 1.68469 1.68655 1.69789 1.70528 1.71766 1.72573 1.72904 1.74025 1.74386 1.74883 1.75148 1.75644 1.76717 1.77111 1.77624 1.78442 1.80352 1.80821 1.81121 1.81854 1.83751 1.84419 1.85928 1.86651 1.87913 1.89541 1.90048 1.91209 1.91997 1.92561 1.93177 1.93830 1.94515 1.95078 1.95548 1.96212 1.96678 1.97723 1.98668 1.98975 1.99510 2.01867 2.02068 2.03686 2.04546 2.04860 2.06294 2.07271 2.07496 2.08239 2.09171 2.10326 2.12406 2.13654 2.15809 2.17573 2.18009 2.19418 2.20878 2.21717 2.22782 2.25521 2.26303 2.26782 2.27481 2.28255 2.29152 2.30799 2.31955 2.32486 2.33524 2.34479 2.37481 2.39037 2.39629 2.39809 2.40560 2.41185 2.41599 2.42663 2.43384 2.44326 2.45996 2.46065 2.50002 2.50839 2.52528 2.53448 2.54013 2.58031 2.58726 2.60165 2.61471 2.61931 2.62321 2.62759 2.63054 2.64806 2.65903 2.66429 2.66751 2.67352 2.68983 2.69500 2.71677 2.72041 2.73001 2.74041 2.74600 2.74770 2.75898 2.76343 2.76755 2.78350 2.78555 2.79071 2.79321 2.79527 2.81344 2.81885 2.81952 2.83448 2.84024 2.84799 2.85378 2.86439 2.86744 2.88505 2.89223 2.89823 2.90393 2.90454 2.91544 2.92080 2.92781 2.93069 2.94048 2.95478 2.96310 2.97878 2.99440 3.00253 3.01931 3.04508 3.06238 3.08268 3.08770 3.10083 3.11942 3.13773 3.14682 3.17087 3.18135 3.19944 3.22553 3.25992 3.27849 3.30597 3.34534 3.36966 3.38362 3.41236 3.45329 3.48881 3.49162 3.50612 3.53151 3.55903 3.57873 3.60368 3.62898 3.66204 3.67402 3.71633 3.72735 3.77769 3.79498 3.80383 3.81573 3.84582 3.85800 3.89120 3.91733 3.98343 3.98645 4.01607 4.02670 4.05045 4.07189 4.11255 4.14165 4.14698 4.15267 4.16018 4.19591 4.25234 4.33010 4.38554 4.44118 4.66380 4.73283 4.81637 4.83083 4.83590 5.11518 5.42175 9.76972 23.55100 23.62861 23.78094 23.83117 23.87527 23.88007 23.89898 23.91535 23.93677 23.95026 23.95831 23.97257 24.05786 24.06648 24.08180 24.08750 24.16938 24.17847 24.37173 25.82365 26.11607 26.59067 35.42849 35.48049 35.62905 35.89109 215.76106 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 39 40 41 42 Cl N N N N C C C C 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 H 0.336185 0.126412 -0.027769 -0.155560 -0.312103 1.109498 -0.228838 -0.811512 1.596998 -1.049888 1.131442 -0.347009 -0.978729 -0.530152 -0.434214 -0.444079 -0.369829 -0.302443 0.029657 -0.273218 -0.844117 -0.905631 0.032060 0.988685 0.198244 0.193718 0.260094 0.256583 0.181030 0.174833 0.175447 0.167653 0.413370 0.160963 0.168732 0.168254 0.231506 0.168351 0.180215 0.179548 0.225872 0.159740 1.00000 16.4306 0.9060 -8.4994 18.5209 -113.9601 -127.1918 -142.1589 8.8695 -25.8931 4.6274 13.8102 0.5785 -14.3886 8.8695 -25.8931 4.6274 405.5257 9.2513 -50.4809 25.7201 52.6518 -72.6733 35.1320 25.3680 -32.7028 38.1566 -12892.7214 -1999.6387 -1009.0186 397.9148 -507.7574 69.1638 28.1234 -82.3548 63.0058 -2353.6433 -2168.2344 -560.7691 -34.3313 -33.0626 62.5182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum fenbuconazole CONF60 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2140844 RMSD=3.396e-09 PG=C01 [X(C19H18Cl1N4)] 0 -5.7462361676 -3.9017477312 1.2772875727 0 1.7887212264 3.2559030957 0.2609822989 0 3.0200746768 3.0588079727 0.7942172335 0 3.1625772149 4.7704274171 -0.5666505894 0 0.3404536748 1.8362264073 -2.8403862332 0 0.6583924661 1.0811255838 -0.3502016849 0 -0.6033714235 0.2584750987 0.0554884244 0 0.6456538148 2.3758518795 0.523545406 0 1.973841252 0.3152112362 -0.1413571707 0 -0.7575216151 -1.069450183 -0.7012786569 0 -1.9923608901 -1.8050709447 -0.2373352554 0 0.4987621863 1.4882352427 -1.7532699461 0 2.9413962459 0.2162357823 -1.1432586921 0 2.2366924441 -0.2495214754 1.1139268633 0 -3.2364119216 -1.5608122029 -0.8285255786 0 -1.9276524519 -2.7071617813 0.8297770326 0 4.1494762226 -0.4381747778 -0.898313554 0 3.4435938236 -0.8998483724 1.3578535879 0 1.9141128841 4.3005961478 -0.5651205151 0 4.4056009091 -0.9961484612 0.351321416 0 -4.3903246268 -2.1965152194 -0.3737601784 0 -3.0691052009 -3.3540101243 1.3001482005 0 3.8267612156 3.9847357329 0.2824113783 0 -4.2899864552 -3.0868543751 0.6900805709 0 -1.4861058447 0.8828297521 -0.1099891523 0 -0.5454903203 0.0658877223 1.1289392341 0 -0.2475874953 2.968145373 0.3329029683 0 0.670116825 2.1019596084 1.5774597282 0 0.1273825977 -1.6891394596 -0.5364577104 0 -0.8238680942 -0.8757645808 -1.7757176325 0 2.7647269004 0.6468939459 -2.1218060818 0 1.502436338 -0.1841903053 1.9087470498 0 3.2023149293 2.3073890736 1.4577986169 0 -0.9722682926 -2.9149811711 1.3008362461 0 4.8872932183 -0.5091462083 -1.6895629166 0 3.6296321605 -1.3341970087 2.3337184987 0 1.0801938949 4.6781869181 -1.1358097515 0 5.3436790023 -1.505599385 0.5407842524 0 -5.3478967907 -2.0034845385 -0.8415734536 0 -3.0075827299 -4.0549391818 2.1234078017 0 4.8697136797 4.0565349255 0.5488898521 0 -3.3098625238 -0.8671268487 -1.6598476752 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H18ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.7462,-3.9017,1.2773;1.7887,3.2559,.261;3.0201,3.0588,.7942;3.1626,4.7704,-.5667;.3405,1.8362,-2.8404;.6584,1.0811,-.3502;-.6034,.2585,.0555;.6457,2.3759,.5235;1.9738,.3152,-.1414;-.7575,-1.0695,-.7013;-1.9924,-1.8051,-.2373;.4988,1.4882,-1.7533;2.9414,.2162,-1.1433;2.2367,-.2495,1.1139;-3.2364,-1.5608,-.8285;-1.9277,-2.7072,.8298;4.1495,-.4382,-.8983;3.4436,-.8998,1.3579;1.9141,4.3006,-.5651;4.4056,-.9961,.3513;-4.3903,-2.1965,-.3738;-3.0691,-3.354,1.3001;3.8268,3.9847,.2824;-4.29,-3.0869,.6901;-1.4861,.8828,-.11;-.5455,.0659,1.1289;-.2476,2.9681,.3329;.6701,2.102,1.5775;.1274,-1.6891,-.5365;-.8239,-.8758,-1.7757;2.7647,.6469,-2.1218;1.5024,-.1842,1.9087;3.2023,2.3074,1.4578;-.9723,-2.915,1.3008;4.8873,-.5091,-1.6896;3.6296,-1.3342,2.3337;1.0802,4.6782,-1.1358;5.3437,-1.5056,.5408;-5.3479,-2.0035,-.8416;-3.0076,-4.0549,2.1234;4.8697,4.0565,.5489;-3.3099,-.8671,-1.6598; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenbuconazole CONF60 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1250 A 1106 A 1106 1607 1250 88 88 2021.8204020609 42 42 42 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 -0.0481748946 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.442242 0.000000 11.204057 1.356251 0.000000 12.568758 2.205956 2.191326 0.000000 9.323485 3.705597 4.678185 4.663024 0.000000 8.276292 2.526034 3.286102 4.464162 2.621504 0.000000 6.726760 3.840431 4.638636 5.909919 3.430189 1.559932 0.000000 8.990698 1.466299 2.485471 3.641074 3.420582 1.562022 2.502484 0.000000 8.910381 2.973855 3.081757 4.630650 3.502314 1.536439 2.585342 2.540161 0.000000 6.068270 5.110575 5.792172 7.034875 3.771510 2.598662 1.536178 3.916529 3.113060 0.000000 4.558697 6.337062 7.060165 8.361759 5.047469 3.920378 2.504648 5.001817 4.498396 1.510367 0.000000 8.788413 2.974198 3.913235 4.390531 1.152381 1.469633 2.449207 2.448128 2.479941 3.037547 4.398820 0.000000 9.914222 3.541205 3.440962 4.595874 3.502787 2.566920 3.742213 3.565475 1.396340 3.940854 5.408173 2.820737 0.000000 8.780239 3.635408 3.414813 5.374150 4.856198 2.530874 3.073160 3.126106 1.401339 3.596189 4.704310 3.776376 2.410067 0.000000 4.026617 7.045547 7.944672 9.005567 5.327422 4.730553 3.320269 5.691736 5.580179 2.530321 1.398868 4.909518 6.436014 5.953778 0.000000 4.026026 7.049334 7.597873 9.152857 6.265523 4.736148 3.338899 5.705498 5.029860 2.528920 1.398815 5.491901 6.012217 4.843811 2.403526 0.000000 10.707694 4.534682 4.045874 5.311639 4.842850 3.846604 4.897410 4.713513 2.423626 4.951359 6.326726 4.215414 1.395603 2.782704 7.471046 6.713128 0.000000 9.668033 4.605649 4.020947 5.994557 5.894133 3.820871 4.406336 4.388024 2.425732 4.681684 5.737043 4.904495 2.784494 1.392493 7.059717 5.691707 2.408672 0.000000 11.373384 1.337742 2.147787 1.333944 3.704910 3.462371 4.802252 2.549279 4.008296 5.999464 7.255836 3.365158 4.251065 4.860744 7.807266 8.112556 5.250125 5.751675 0.000000 10.599987 4.993612 4.307959 5.970023 5.893621 4.341517 5.172176 5.053439 2.806395 5.269836 6.475707 5.085750 2.418169 2.417268 7.753144 6.577734 1.392308 1.395650 5.924769 0.000000 2.733546 8.265130 9.159509 10.277248 6.687863 6.019388 4.533459 6.860960 6.845830 3.817696 2.433530 6.275636 7.756779 7.065504 1.393716 2.788192 8.734708 8.127122 9.055109 8.907016 0.000000 2.732685 8.268573 8.857670 10.407944 7.463757 6.023979 4.547425 6.872690 6.400971 3.816850 2.433608 6.745397 7.405607 6.150123 2.788333 1.393763 8.089700 6.959992 9.322268 7.894999 2.426393 0.000000 12.443017 2.164547 1.330425 1.333926 5.149980 4.343928 5.793323 3.572968 4.132590 6.894062 8.225216 4.631640 4.125288 4.598768 9.048519 8.842759 4.589160 5.016229 2.115727 5.014879 10.303345 10.121559 0.000000 1.769047 8.795759 9.550759 10.902154 7.625083 6.552915 5.018473 7.364064 7.176411 4.299315 2.789651 7.059286 8.158703 7.129351 2.396871 2.396728 8.986825 8.064563 9.728351 8.949807 1.390873 1.390721 10.772891 0.000000 6.554802 4.061230 5.085089 6.077188 3.420578 2.167002 1.093811 2.678597 3.506338 2.166069 2.738124 2.646996 4.595081 4.079144 3.090510 3.737133 5.841771 5.443753 4.842495 6.201256 4.241041 4.737635 6.164605 4.925470 0.000000 6.543080 4.046985 4.667212 6.225551 4.435599 2.160532 1.092125 2.668569 2.832463 2.164174 2.731415 3.379448 4.164597 2.800045 3.703901 3.112824 5.138730 4.110698 5.181915 5.123077 4.707369 4.253663 5.932163 4.914634 1.757013 0.000000 8.849996 2.057797 3.301310 3.960636 3.420058 2.201880 2.746972 1.088594 3.492525 4.199017 5.114000 2.664449 4.463371 4.139447 5.549184 5.939580 5.696761 5.443962 2.693477 6.112948 6.658481 6.990435 4.199562 7.289142 2.465486 3.024156 0.000000 8.792280 2.077492 2.655434 4.234417 4.438091 2.181311 2.708617 1.089197 2.801160 4.157961 5.064302 3.391133 4.014595 2.863300 5.870744 5.516800 4.968670 4.092829 3.312428 5.005550 6.920420 6.620143 3.896973 7.232832 2.997175 2.413392 1.772394 0.000000 6.533353 5.277253 5.716762 7.137179 4.216834 2.826841 2.162777 4.232773 2.753713 1.092811 2.143881 3.422611 3.452149 3.040634 3.378888 2.669482 4.227658 3.899827 6.250613 4.423973 4.549020 4.045053 6.822669 4.792823 3.065982 2.511260 4.752546 4.374430 0.000000 6.535069 5.295701 6.071353 7.016628 3.137524 2.838769 2.165279 4.244893 3.452062 1.093771 2.143736 2.708939 3.971106 4.255497 2.680827 3.370602 5.069071 5.294439 5.979699 5.646781 4.053329 4.543538 7.034821 4.794065 2.511148 3.066143 4.421993 4.726799 1.761313 0.000000 10.231347 3.665678 3.792852 4.424966 2.794274 2.786357 4.029338 3.804951 2.158169 4.167730 5.673909 2.445050 1.083621 3.398875 6.523819 6.479194 2.142858 3.867984 4.061570 3.392406 7.895277 7.858155 4.248455 8.462657 4.708785 4.675730 4.526350 4.493237 3.863414 3.913602 0.000000 8.170816 3.825092 3.749992 5.782032 5.290232 2.723285 2.839885 3.034250 2.162071 3.564173 4.409822 4.149065 3.397894 1.084038 5.643087 4.392615 3.866642 2.140968 5.138366 3.393113 6.632038 5.596172 5.042559 6.592630 3.761012 2.205594 3.934856 2.455400 3.183500 4.411944 4.304583 0.000000 10.893233 2.080936 1.018912 3.188500 5.185233 3.353227 4.543982 2.722872 2.834646 5.634267 6.838893 4.276818 3.347611 2.754717 7.851590 7.201159 3.739853 3.217853 3.118420 3.685858 9.015982 8.450267 2.141252 9.264007 5.144766 4.379329 3.688335 2.543334 5.422592 6.066156 3.970176 3.049739 0.000000 4.874939 6.839896 7.202890 8.924683 6.437929 4.621023 3.428965 5.587018 4.603654 2.731403 2.153709 5.556961 5.576279 4.175768 3.390325 1.085285 6.099434 4.854261 7.992343 5.788348 3.873445 2.142305 8.466048 3.377842 4.083849 3.016168 6.006100 5.286175 2.467300 3.693997 6.194075 3.735095 6.687670 0.000000 11.549195 5.251797 4.731381 5.666522 5.243941 4.712372 5.812215 5.586821 3.400692 5.758001 7.149687 4.822115 2.147357 3.866865 8.236624 7.590904 1.084199 3.394652 5.765223 2.152767 9.521173 8.963030 5.020795 9.824955 6.712143 6.147337 6.522954 5.939351 5.037736 5.723565 2.455311 4.950827 4.547297 7.004641 0.000000 9.778306 5.362295 4.694690 6.774712 6.902292 4.676053 5.064115 5.093654 3.404143 5.341200 6.199907 5.871281 3.868705 2.145855 7.562652 5.918639 3.393984 1.084242 6.564843 2.155528 8.508451 7.072552 5.704188 8.276093 6.087503 4.565455 6.127499 4.597590 4.541987 6.077112 4.952220 2.455214 3.769746 4.974255 4.295255 0.000000 11.226685 2.115639 3.179706 2.160734 3.395517 3.705934 4.877237 2.871068 4.563233 6.049905 7.230524 3.300774 4.834577 5.539054 7.592932 8.213041 5.971102 6.551221 1.078741 6.742994 8.818663 9.363053 3.167942 9.616058 4.694991 5.389364 2.616173 3.763900 6.466059 5.906040 4.478969 5.752419 4.104983 8.234443 6.458256 7.395000 0.000000 11.369705 5.948775 5.128078 6.735884 6.901621 5.425579 6.222128 6.094046 3.890562 6.241602 7.383267 6.139947 3.401717 3.399940 8.688844 7.375604 2.153258 2.155194 6.833510 1.084171 9.801254 8.646860 5.701892 9.763717 7.264576 6.123546 7.163789 5.994277 5.329530 6.618271 4.286445 4.286326 4.468248 6.515768 2.485087 2.486352 7.695940 0.000000 2.872568 8.933538 9.915925 10.880700 7.148144 6.769917 5.332139 7.547502 7.711971 4.686539 3.415273 6.870715 8.586650 8.026603 2.157428 3.871259 9.625669 9.129392 9.620532 9.877674 1.083076 3.406432 11.013468 2.153794 4.876418 5.588231 7.218702 7.676124 5.492776 4.755125 8.630073 7.602707 9.847683 4.956498 10.378403 9.546018 9.276403 10.792062 0.000000 2.870472 8.939887 9.418323 11.099297 8.399669 6.777705 5.353696 7.567085 7.002996 4.685592 3.415507 7.619046 8.019002 6.557643 3.871297 2.157831 8.569439 7.222074 10.063113 8.212903 3.406107 1.082979 10.711391 2.153178 5.628900 4.902253 7.755462 7.192422 4.743406 5.484427 8.570218 5.947188 8.915441 2.473587 9.457297 7.176301 10.178404 8.873973 4.298447 0.000000 13.287709 3.196313 2.115847 2.160645 6.077101 5.234181 6.680072 4.546209 4.781215 7.713911 9.058954 5.567883 4.618406 5.078798 9.957968 9.593262 4.776563 5.220534 3.167990 5.077799 11.211611 10.886019 1.078849 11.616714 7.134632 6.751752 5.236221 4.744990 7.528642 7.883416 4.815521 5.583146 2.581830 9.126676 5.084921 5.812349 4.193462 5.582298 11.960635 11.416082 0.000000 4.875613 6.832607 7.842417 8.652721 4.693250 4.610630 3.396241 5.561495 5.623279 2.733904 2.153855 4.479071 6.365436 6.232137 1.085215 3.390349 7.510371 7.397078 7.429247 7.974323 2.142123 3.873516 8.845583 3.377869 2.964877 4.036038 5.296971 5.927552 3.708418 2.488708 6.277444 6.029883 7.887061 4.292284 8.205023 8.020182 7.092088 8.951771 2.472744 4.956465 9.799308 0.000000 C19H18ClN4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-7.0714,-.2061,-.6943;3.305,-1.3501,-.9418;4.1169,-.3165,-1.2765;5.3807,-1.894,-.4299;1.5816,-2.0106,2.2714;1.1562,-.5629,.1277;-.3769,-.5885,-.1592;1.8447,-1.3011,-1.0644;1.7227,.8584,.2676;-1.2285,.107,.9136;-2.6932,.0483,.5498;1.4004,-1.3531,1.3425;2.5224,1.2348,1.3486;1.4792,1.7879,-.7524;-3.4817,-1.0443,.9257;-3.2797,1.0604,-.2173;3.0673,2.5181,1.4128;2.0257,3.0671,-.6885;4.1064,-2.2886,-.4257;2.823,3.4369,.3957;-4.8212,-1.1321,.5512;-4.6175,.9927,-.6024;5.36,-.6706,-.9612;-5.3721,-.1084,-.2125;-.6885,-1.6322,-.2591;-.5434,-.1118,-1.1276;1.5077,-2.334,-1.1325;1.6046,-.7887,-1.9951;-.9123,1.1483,1.0131;-1.068,-.376,1.8818;2.7289,.5343,2.1492;.8633,1.5191,-1.6031;3.7507,.5409,-1.6873;-2.6878,1.9194,-.5167;3.6823,2.7942,2.2619;1.8247,3.7752,-1.4845;3.722,-3.23,-.0655;3.2454,4.4341,.4466;-5.424,-1.9804,.8514;-5.0637,1.7842,-1.1917;6.2078,-.0259,-1.133;-3.0485,-1.8397,1.5235; 0.4641693 0.0944232 0.0866673 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= 1106 RedAO= T EigKep= 1.10D-06 NBF= 1106 NBsUse= 1101 1.00D-06 EigRej= 8.54D-07 NBFU= 1101 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= 1219 1219 1219 1219 1219 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1414.21950906144 -1414.28464587128 -0.065136809844 -1414.28462937489 0.000016496394 -1414.28493205895 -0.000302684061 -1414.28497421479 -0.000042155835 -1414.28497960007 -0.000005385279 -1414.28498063274 -0.000001032673 -1414.28498068341 -0.000000050667 -1414.28498069090 -0.000000007498 -1414.28498069103 -0.000000000128 -1414.28498069125 -0.000000000217 -1414.28498069121 0.000000000039 -1414.28498069 12 1.408489695770e+03 -7.328699305527e+03 2.484156191373e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412431247 LenY= 1410867497 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. PT33396.800S 2024-12-24T08:30:48.000 -101.56018 -14.48023 -14.47004 -14.36977 -14.34076 -10.30537 -10.30362 -10.27220 -10.26731 -10.24329 -10.24003 -10.21619 -10.20182 -10.19736 -10.19610 -10.19574 -10.19458 -10.19297 -10.19208 -10.19199 -10.19186 -10.18798 -10.18768 -10.18452 -9.47486 -7.23857 -7.23018 -7.22985 -1.17241 -0.98279 -0.94888 -0.93716 -0.89924 -0.89369 -0.85954 -0.84831 -0.79435 -0.77561 -0.76965 -0.76591 -0.74839 -0.71893 -0.70836 -0.69704 -0.65510 -0.63245 -0.62914 -0.62497 -0.61364 -0.59195 -0.56330 -0.55760 -0.55037 -0.53488 -0.51921 -0.50893 -0.49484 -0.49221 -0.48316 -0.47776 -0.46867 -0.46568 -0.45432 -0.45125 -0.44316 -0.43822 -0.42771 -0.42143 -0.41164 -0.40110 -0.39332 -0.39082 -0.37882 -0.37567 -0.37366 -0.36843 -0.36485 -0.36283 -0.35654 -0.35322 -0.34920 -0.34495 -0.33677 -0.32480 -0.28088 -0.27826 -0.27489 -0.25340 -0.08271 -0.04516 -0.03902 -0.03312 -0.03073 -0.02309 -0.01461 -0.00612 -0.00292 -0.00062 0.00241 0.00363 0.00791 0.01275 0.02045 0.02187 0.02741 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0.84502 0.85005 0.85705 0.86365 0.86563 0.88209 0.88547 0.89159 0.89886 0.90203 0.90521 0.91531 0.91703 0.92644 0.93501 0.93630 0.94440 0.95148 0.95712 0.95875 0.96321 0.96608 0.97037 0.97612 0.98335 0.98948 0.99137 0.99491 1.00259 1.00857 1.01134 1.01465 1.02232 1.02690 1.03359 1.04215 1.04298 1.05176 1.06127 1.06419 1.07181 1.07629 1.07901 1.08365 1.09056 1.10034 1.10300 1.10705 1.10838 1.11110 1.11780 1.12151 1.12538 1.13106 1.13350 1.14064 1.14854 1.14983 1.15503 1.15805 1.15933 1.16628 1.16765 1.17313 1.17421 1.17993 1.18412 1.18754 1.19427 1.19541 1.19650 1.20245 1.20715 1.21102 1.21727 1.22005 1.22479 1.23666 1.23955 1.24484 1.24670 1.25255 1.25450 1.25828 1.26175 1.26538 1.27130 1.27377 1.27755 1.28339 1.28688 1.29177 1.29651 1.29981 1.30542 1.30770 1.30892 1.31036 1.31733 1.31997 1.32447 1.32577 1.32921 1.33225 1.33905 1.34117 1.34407 1.35497 1.35675 1.35972 1.36337 1.37258 1.38015 1.38213 1.38739 1.39283 1.39929 1.40448 1.40772 1.41316 1.41680 1.42056 1.42567 1.42876 1.44171 1.44412 1.44790 1.45092 1.45374 1.46325 1.46764 1.47263 1.47720 1.48810 1.49128 1.49586 1.50248 1.50313 1.50748 1.51075 1.51970 1.52626 1.52952 1.53809 1.54292 1.54636 1.55574 1.56040 1.57298 1.57358 1.57952 1.58873 1.59392 1.60894 1.61117 1.61971 1.62953 1.63218 1.63979 1.64565 1.65350 1.66279 1.66522 1.67228 1.67664 1.68217 1.68840 1.69820 1.70322 1.71265 1.71337 1.73125 1.73682 1.74726 1.75510 1.75798 1.76548 1.76854 1.77590 1.79144 1.79952 1.81499 1.81911 1.82689 1.83040 1.84192 1.84452 1.85612 1.86698 1.87089 1.87776 1.88453 1.88955 1.89320 1.90200 1.91477 1.92058 1.92891 1.93839 1.94219 1.95439 1.95931 1.96330 1.97621 1.98235 1.98919 1.99237 2.00012 2.01064 2.01267 2.01961 2.02235 2.02814 2.04050 2.04722 2.05891 2.05957 2.06857 2.07938 2.08548 2.09865 2.09954 2.10377 2.10517 2.12113 2.13364 2.14943 2.15806 2.16183 2.16789 2.17775 2.18070 2.19136 2.20193 2.20680 2.20797 2.22634 2.23312 2.24541 2.25046 2.25797 2.26377 2.28291 2.28849 2.30213 2.31330 2.32797 2.33700 2.34927 2.35562 2.36388 2.36701 2.37338 2.38970 2.39870 2.39985 2.41361 2.42172 2.43235 2.43720 2.44566 2.44991 2.45847 2.46916 2.47772 2.48441 2.48970 2.50529 2.51900 2.52463 2.54433 2.54782 2.55515 2.56582 2.56767 2.58306 2.61323 2.63579 2.64728 2.65818 2.66485 2.66979 2.68112 2.69716 2.70345 2.71213 2.72407 2.72901 2.73891 2.76243 2.76738 2.77160 2.78715 2.79153 2.79298 2.79694 2.79956 2.80687 2.80746 2.81303 2.81893 2.82582 2.82995 2.83961 2.84918 2.85411 2.86342 2.86684 2.87358 2.87822 2.88004 2.88476 2.88585 2.88908 2.89459 2.90289 2.90783 2.91558 2.92644 2.93262 2.94067 2.94892 2.95296 2.96148 2.96427 2.97175 2.97392 2.98291 2.98851 2.99209 3.00565 3.01420 3.02016 3.02473 3.04103 3.05202 3.06763 3.09073 3.09678 3.10939 3.11709 3.11941 3.12982 3.13439 3.14637 3.15215 3.15512 3.16140 3.16410 3.16980 3.17302 3.18540 3.19234 3.19583 3.20378 3.21121 3.21906 3.22868 3.23623 3.23865 3.24258 3.25090 3.25471 3.26227 3.26644 3.27468 3.28156 3.28615 3.29177 3.29368 3.30598 3.31114 3.31922 3.33306 3.33416 3.34070 3.34863 3.36184 3.36334 3.36855 3.37438 3.38400 3.39242 3.40142 3.40727 3.40912 3.41700 3.42500 3.42817 3.43577 3.44825 3.46403 3.47538 3.47928 3.48670 3.49835 3.50814 3.51308 3.51815 3.52824 3.53212 3.54107 3.54786 3.54944 3.56087 3.56591 3.57789 3.58448 3.59124 3.60187 3.61171 3.62052 3.63184 3.63344 3.64278 3.64360 3.65174 3.65707 3.66439 3.67281 3.67676 3.68475 3.69834 3.69912 3.72318 3.72626 3.73293 3.74307 3.75962 3.77326 3.77530 3.77740 3.79123 3.79468 3.79660 3.81307 3.82212 3.82992 3.83782 3.84116 3.87843 3.88832 3.89588 3.90828 3.91390 3.92574 3.96149 3.96574 3.97371 3.98175 3.99696 4.00586 4.01134 4.01409 4.02763 4.03244 4.04633 4.06391 4.06844 4.10690 4.11326 4.12622 4.14763 4.15971 4.16355 4.17319 4.17535 4.18522 4.18799 4.19515 4.19967 4.20256 4.22196 4.23135 4.24284 4.25216 4.26106 4.26525 4.27577 4.28503 4.28562 4.30484 4.31219 4.31643 4.32525 4.33096 4.33971 4.35087 4.35746 4.35930 4.36386 4.37005 4.37185 4.37235 4.38951 4.39258 4.39927 4.41487 4.41951 4.42747 4.43673 4.44409 4.46228 4.46689 4.47464 4.47750 4.48561 4.49842 4.50043 4.51014 4.51322 4.52799 4.54059 4.54250 4.54632 4.56275 4.56790 4.58689 4.59401 4.59493 4.60263 4.60832 4.62134 4.65006 4.65163 4.66352 4.67896 4.70688 4.70843 4.71715 4.72598 4.74391 4.75309 4.76143 4.78133 4.79779 4.81136 4.82247 4.82961 4.83696 4.86158 4.86399 4.87907 4.88002 4.90451 4.90958 4.93908 4.94843 4.96409 4.97365 4.99029 5.00847 5.02424 5.07551 5.09678 5.12548 5.15072 5.17731 5.17943 5.18858 5.20130 5.24339 5.26104 5.30014 5.30465 5.34104 5.35393 5.36136 5.36750 5.38234 5.41315 5.43370 5.47231 5.51876 5.59467 5.64642 5.69104 5.72674 5.79310 5.79895 5.81540 5.82500 5.85015 5.85616 5.86031 5.88034 5.90145 5.93205 5.93988 5.94667 5.95793 5.99924 6.02427 6.17744 6.19301 6.21062 6.26600 6.31957 6.33711 6.57317 6.58215 6.63491 6.68577 7.07482 7.09068 7.10009 7.10664 7.11212 7.12838 7.14277 7.14904 7.16783 7.17681 7.18107 7.18835 7.20274 7.20905 7.21547 7.24757 7.26228 7.28388 7.28733 7.29098 7.30736 7.31635 7.31830 7.32923 7.34511 7.36236 7.37001 7.38012 7.39307 7.39758 7.41104 7.42081 7.42782 7.43532 7.44552 7.45026 7.46233 7.46568 7.47948 7.49619 7.52106 7.53769 7.57340 7.58222 7.59582 7.61586 7.62167 7.63121 7.63433 7.65828 7.71860 7.74693 7.77617 7.78625 7.81686 7.85438 7.85671 7.87083 7.87616 7.87936 7.89169 7.89958 7.92429 7.94052 7.95180 7.95540 7.96211 7.97796 7.98690 7.99569 8.02207 8.06096 8.09741 8.18219 8.20069 8.22683 8.26167 8.27669 8.28046 8.29542 8.32444 8.35647 8.36608 8.38564 8.41632 8.44880 8.46415 8.49295 8.50208 8.73396 8.84191 8.91875 8.95215 9.36606 9.37575 10.01629 10.09824 10.20681 10.22469 10.39481 10.42159 10.48263 10.52823 10.57573 10.61625 10.71591 10.82110 10.84787 10.89739 10.90451 10.95285 11.07890 11.20316 11.27177 11.48706 12.25997 23.97253 24.03289 24.36958 24.43927 24.51138 24.64641 24.91822 24.94426 24.95087 24.95492 24.96534 25.12927 25.31288 25.35542 25.35713 25.39003 25.39409 25.77822 25.78292 26.02520 27.04923 28.07339 36.09946 36.15425 36.31335 37.03468 216.02698 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 39 40 41 42 Cl N N N N C C C C 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 H -0.330024 -0.283819 -0.338074 -0.903199 -1.290977 -0.462286 0.036234 0.312571 1.577791 -0.401096 0.793866 0.778033 -0.370403 -0.256925 -0.233977 -0.167342 -0.469800 -0.427280 0.557967 -0.368407 -0.868907 -1.007902 0.619660 1.174369 0.173503 0.180959 0.200556 0.195723 0.172872 0.156401 0.164941 0.160136 0.306011 0.158232 0.158696 0.158520 0.255077 0.157667 0.165204 0.165260 0.246743 0.153425 1.00000 16.4732 0.8850 -8.4572 18.5385 -113.1251 -126.9552 -141.8290 8.3908 -26.0447 4.9002 14.1780 0.3479 -14.5259 8.3908 -26.0447 4.9002 410.6668 8.4606 -50.6416 26.4929 50.2745 -72.2243 34.7436 25.0470 -32.5677 37.7927 -12843.4199 -1998.9741 -1006.9956 377.5592 -515.3490 63.6326 30.1464 -84.0012 63.7186 -2345.4521 -2162.6737 -560.2511 -31.7957 -33.3130 61.0648 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-12-24T00:00:00.000 0 Single Point fenbuconazole CONF60 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1414.2849807 RMSD=4.099e-09 Dipole=5.0301628,4.5422824,2.6947429 Quadrupole=9.9786942,5.3834579,-15.3621521,5.9292175,14.2438803,10.987428 PG=C01 [X(C19H18Cl1N4)] 0 -5.7462361676 -3.9017477312 1.2772875727 0 1.7887212264 3.2559030957 0.2609822989 0 3.0200746768 3.0588079727 0.7942172335 0 3.1625772149 4.7704274171 -0.5666505894 0 0.3404536748 1.8362264073 -2.8403862332 0 0.6583924661 1.0811255838 -0.3502016849 0 -0.6033714235 0.2584750987 0.0554884244 0 0.6456538148 2.3758518795 0.523545406 0 1.973841252 0.3152112362 -0.1413571707 0 -0.7575216151 -1.069450183 -0.7012786569 0 -1.9923608901 -1.8050709447 -0.2373352554 0 0.4987621863 1.4882352427 -1.7532699461 0 2.9413962459 0.2162357823 -1.1432586921 0 2.2366924441 -0.2495214754 1.1139268633 0 -3.2364119216 -1.5608122029 -0.8285255786 0 -1.9276524519 -2.7071617813 0.8297770326 0 4.1494762226 -0.4381747778 -0.898313554 0 3.4435938236 -0.8998483724 1.3578535879 0 1.9141128841 4.3005961478 -0.5651205151 0 4.4056009091 -0.9961484612 0.351321416 0 -4.3903246268 -2.1965152194 -0.3737601784 0 -3.0691052009 -3.3540101243 1.3001482005 0 3.8267612156 3.9847357329 0.2824113783 0 -4.2899864552 -3.0868543751 0.6900805709 0 -1.4861058447 0.8828297521 -0.1099891523 0 -0.5454903203 0.0658877223 1.1289392341 0 -0.2475874953 2.968145373 0.3329029683 0 0.670116825 2.1019596084 1.5774597282 0 0.1273825977 -1.6891394596 -0.5364577104 0 -0.8238680942 -0.8757645808 -1.7757176325 0 2.7647269004 0.6468939459 -2.1218060818 0 1.502436338 -0.1841903053 1.9087470498 0 3.2023149293 2.3073890736 1.4577986169 0 -0.9722682926 -2.9149811711 1.3008362461 0 4.8872932183 -0.5091462083 -1.6895629166 0 3.6296321605 -1.3341970087 2.3337184987 0 1.0801938949 4.6781869181 -1.1358097515 0 5.3436790023 -1.505599385 0.5407842524 0 -5.3478967907 -2.0034845385 -0.8415734536 0 -3.0075827299 -4.0549391818 2.1234078017 0 4.8697136797 4.0565349255 0.5488898521 0 -3.3098625238 -0.8671268487 -1.6598476752