Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyribencarb CONF79 octanol EM64L-G16RevC.01 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 341.6638999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2669,.7506,.2882;1.735,-3.0192,.6592;.8503,3.0269,-.0274;-.7776,2.5665,-1.5144;-1.1065,2.312,.7171;.6332,-2.2134,.6651;3.7309,-.0847,.8772;-2.5883,.3457,.3882;-1.599,-1.8634,.1324;-1.484,-.4873,.3413;-2.4569,1.8357,.6126;-3.8436,-.2397,.2241;-2.8673,-2.4078,-.0417;-.3959,-2.7235,.1148;-3.9906,-1.5976,.008;-.4684,-4.0828,-.5053;3.2608,-1.1643,.2676;2.8366,-2.2948,1.1668;4.1645,.9435,.149;3.1888,-1.2738,-1.1168;4.1364,.9159,-1.2409;3.6362,-.2087,-1.8782;-.3763,2.6257,-.37;4.6567,2.1406,.9003;1.6921,3.475,-1.0855;-.4986,-.0606,.4717;-2.9651,2.3735,-.1895;-2.975,2.109,1.5332;-3.0017,-3.469,-.2037;-4.9747,-2.0283,-.119;-.6739,2.3532,1.6267;-1.0983,-4.0704,-1.3936;.5115,-4.4566,-.7921;-.9025,-4.8021,.1929;2.6274,-1.908,2.1682;3.6425,-3.028,1.2543;2.8,-2.1672,-1.5871;4.4958,1.7625,-1.811;3.5993,-.2546,-2.9592;5.1715,2.8455,.2493;3.8236,2.6666,1.3718;5.3403,1.8468,1.6976;1.8538,2.7014,-1.8351;1.2875,4.3657,-1.5677;2.6423,3.7295,-.6238; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658811/Gau-21136.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658811/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol/CO #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 pyribencarb CONF79 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 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7351 1.365 1.4128 1.3353 1.4244 1.2141 1.4357 1.3466 1.0081 1.2736 1.3259 1.3325 1.384 1.5126 1.3948 1.3966 1.3911 1.4791 1.0817 1.0913 1.0911 1.3828 1.3859 1.0819 1.4959 1.0818 1.089 1.0873 1.0924 1.5055 1.3905 1.0937 1.093 1.3905 1.4966 1.3836 1.0818 1.3861 1.0821 1.0826 1.0889 1.0923 1.0905 1.0893 1.0907 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.9733 116.5404 121.9049 118.8684 119.0977 114.4518 119.4948 121.9069 117.4874 120.6054 118.6487 120.5125 120.834 122.1623 119.0396 118.798 114.791 109.1486 107.5834 109.6282 109.3102 105.9994 119.6269 118.6276 121.7454 120.3736 121.0613 118.5592 114.7891 125.6091 119.5971 119.5768 120.3998 120.0232 110.8431 112.2146 110.6445 108.0658 107.3983 107.4808 115.889 122.7016 121.3907 112.9604 111.1699 105.0504 109.5845 110.108 107.7635 121.628 116.7361 121.6242 118.0648 121.0945 120.8397 118.8808 120.2931 120.8254 119.2272 120.3893 120.3831 124.065 111.1581 124.7734 111.9142 110.5505 110.9619 107.872 108.364 106.9935 112.0583 111.4783 105.9545 109.3132 109.1998 108.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 173.9559 -67.0103 56.6628 172.9532 3.4979 -175.8473 -59.4568 63.426 -178.4624 85.1786 -38.33 -152.9192 -90.6529 145.8385 31.2493 -179.1669 1.4935 -3.3447 177.3156 179.2584 0.0525 177.9968 -0.4494 0.05 178.825 -179.899 0.1697 0.3061 -179.6252 2.3716 125.6241 -118.588 -177.8397 -54.5872 61.2007 179.417 -0.6755 -0.3808 179.5267 0.3887 -179.6799 -178.8224 1.1091 -0.7397 -179.8441 178.4687 -0.6356 19.1864 -161.5561 -160.0072 19.2502 -179.7534 0.0742 0.3382 -179.8342 0.389 -179.4393 179.5155 -0.3128 -143.1599 -22.2351 97.8047 37.6693 158.594 -81.3661 146.2561 21.7135 -96.6519 -35.2757 -159.8183 81.8163 0.3729 -179.981 -177.9894 1.6566 0.4066 -179.8852 -178.3086 1.3996 168.5954 -71.1339 47.4123 -12.6296 107.6412 -133.8126 0.0983 179.8763 -179.5487 0.2293 -0.4676 179.7543 179.8258 0.0478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 678 A 1077 703 2335.4102567308 45 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= 678 RedAO= T EigKep= 1.03D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 6.87D-07 NBFU= 675 Berny optimization. local minimum Step number 30 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00077 0.00143 0.00484 0.00667 0.00792 0.00895 0.01372 0.01544 0.01580 0.01661 0.01744 0.01830 0.02040 0.02157 0.02197 0.02238 0.02245 0.02248 0.02263 0.02270 0.02275 0.02285 0.02293 0.02298 0.02415 0.02466 0.02590 0.02914 0.04459 0.05572 0.06542 0.06713 0.07033 0.07121 0.07316 0.07407 0.07496 0.07881 0.10248 0.10464 0.10761 0.11824 0.12110 0.13635 0.14337 0.15736 0.15840 0.15907 0.15975 0.15985 0.15988 0.16001 0.16004 0.16011 0.16019 0.16031 0.16050 0.16076 0.16184 0.16392 0.16501 0.21296 0.21962 0.22091 0.22517 0.23316 0.23524 0.23584 0.23789 0.23935 0.24877 0.24964 0.24994 0.25072 0.25221 0.25546 0.25725 0.26438 0.28002 0.30187 0.32149 0.32747 0.32962 0.33189 0.34211 0.34488 0.34514 0.34566 0.34623 0.34706 0.34720 0.34758 0.34835 0.34908 0.34933 0.34986 0.35150 0.35490 0.35573 0.35680 0.35761 0.35781 0.35791 0.36138 0.36471 0.37574 0.39262 0.40863 0.42301 0.43216 0.43476 0.44111 0.45606 0.46265 0.46999 0.47273 0.47881 0.47971 0.48721 0.49714 0.50426 0.55434 0.57559 0.58174 0.59124 0.80286 0.97543 3.24940 -2.90610773e-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 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34461 2.65362 2.70626 2.55651 2.72855 2.31263 2.73868 2.55774 1.90970 2.42711 2.52775 2.54216 2.62862 2.87403 2.64672 2.65071 2.64380 2.80777 2.04432 2.06320 2.06410 2.62435 2.63052 2.04644 2.83948 2.04638 2.06008 2.05964 2.07045 2.86053 2.63784 2.06557 2.06718 2.63948 2.84134 2.62604 2.04572 2.63084 2.04737 2.04970 2.06258 2.06861 2.06788 2.05932 2.06328 2.05529 1.89458 2.02332 2.13376 2.07586 2.05118 1.97707 2.07757 2.12639 2.04664 2.11014 2.07222 2.10154 2.10942 2.13272 2.07754 2.07289 2.00453 1.89116 1.88047 1.91072 1.90852 1.86314 2.09031 2.06250 2.13035 2.09948 2.10972 2.07388 2.00868 2.17121 2.10319 2.08488 2.09691 2.10140 1.93854 1.93005 1.92337 1.90569 1.88752 1.87711 2.02233 2.14407 2.11651 1.97329 1.92563 1.82167 1.91893 1.92376 1.89730 2.12334 2.03413 2.12557 2.06366 2.09869 2.12083 2.07862 2.09524 2.10926 2.07906 2.10268 2.10144 2.16087 1.93630 2.18590 1.95049 1.92306 1.92723 1.89528 1.89507 1.87055 1.92938 1.92604 1.83734 1.92110 1.92516 1.92342 2.98108 -1.21884 0.93809 2.97347 0.03412 -3.09157 -1.03801 1.09131 -3.11684 1.50131 -0.64088 -2.65061 -1.40886 2.73214 0.72240 -3.04445 0.11332 -0.13118 3.02659 3.13497 0.00854 3.10863 -0.00826 0.00100 3.12465 3.14081 -0.00893 -0.00668 3.12676 -0.04789 2.08376 -2.16390 3.09982 -1.05172 0.98381 -3.13442 0.00013 0.00133 3.13588 0.01287 -3.12060 -3.12361 0.02611 -0.01248 -3.13817 3.12398 -0.00172 0.43609 -2.72002 -2.70028 0.42680 3.13466 -0.00853 0.00000 3.14000 0.00630 -3.13369 3.13231 -0.00767 -2.66051 -0.54178 1.53127 0.49702 2.61575 -1.59438 2.64440 0.48378 -1.60751 -0.52147 -2.68209 1.50980 0.00801 -3.13031 -3.10758 0.03729 0.00618 3.13589 -3.11653 0.01317 3.09780 -1.07659 0.98641 -0.06176 2.04704 -2.17315 -0.00050 -3.13982 3.13777 -0.00155 -0.00621 3.13311 -3.13582 0.00350 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 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0.00001 -0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00005 0.00003 0.00005 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00000 -0.00000 -0.00004 -0.00000 -0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00005 -0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00022 0.00024 0.00027 0.00029 -0.00010 -0.00014 0.00030 0.00028 0.00030 -0.00016 -0.00009 -0.00013 -0.00062 -0.00055 -0.00059 -0.00011 -0.00015 0.00035 0.00032 -0.00006 -0.00005 -0.00005 0.00003 0.00007 0.00003 0.00010 0.00013 0.00002 0.00006 0.00015 0.00009 0.00014 0.00022 0.00016 0.00022 0.00000 -0.00005 -0.00007 -0.00012 0.00002 -0.00001 0.00005 0.00002 -0.00005 -0.00001 -0.00008 -0.00004 -0.00045 -0.00046 -0.00042 -0.00043 -0.00002 -0.00003 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00000 0.00013 0.00010 0.00012 0.00015 0.00012 0.00013 0.00014 0.00007 0.00007 0.00006 -0.00000 -0.00000 -0.00009 -0.00005 -0.00001 0.00004 -0.00009 -0.00009 -0.00005 -0.00005 -0.00038 -0.00038 -0.00041 -0.00042 -0.00042 -0.00045 0.00006 0.00006 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00003 -0.00001 -0.00006 -0.00003 -0.00005 0.00001 0.00002 0.00003 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00000 0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00008 0.00011 0.00010 0.00012 -0.00054 -0.00055 -0.00054 -0.00045 -0.00045 -0.00044 0.00014 0.00013 0.00005 0.00004 -0.00005 -0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00006 0.00008 0.00003 0.00006 0.00016 0.00018 0.00018 0.00019 0.00020 0.00020 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00023 -0.00025 -0.00024 -0.00026 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00043 0.00043 0.00045 0.00045 0.00044 0.00047 0.00017 0.00014 0.00016 0.00013 0.00010 0.00012 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00005 0.00001 -0.00000 -0.00014 -0.00015 -0.00016 -0.00018 -0.00019 -0.00020 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 3.34459 2.65361 2.70619 2.55648 2.72850 2.31264 2.73870 2.55777 1.90970 2.42713 2.52776 2.54215 2.62862 2.87404 2.64673 2.65070 2.64381 2.80777 2.04431 2.06321 2.06409 2.62437 2.63051 2.04644 2.83949 2.04638 2.06009 2.05963 2.07045 2.86054 2.63783 2.06558 2.06718 2.63949 2.84134 2.62605 2.04572 2.63083 2.04737 2.04970 2.06259 2.06861 2.06788 2.05933 2.06329 2.05530 1.89459 2.02333 2.13371 2.07589 2.05118 1.97710 2.07756 2.12641 2.04665 2.11011 2.07221 2.10155 2.10941 2.13273 2.07755 2.07288 2.00457 1.89116 1.88044 1.91070 1.90853 1.86315 2.09033 2.06251 2.13033 2.09948 2.10973 2.07387 2.00868 2.17124 2.10317 2.08490 2.09689 2.10140 1.93851 1.93006 1.92338 1.90569 1.88751 1.87713 2.02232 2.14408 2.11651 1.97330 1.92566 1.82166 1.91891 1.92375 1.89730 2.12335 2.03414 2.12555 2.06365 2.09869 2.12084 2.07862 2.09524 2.10927 2.07906 2.10268 2.10145 2.16087 1.93632 2.18587 1.95048 1.92306 1.92723 1.89528 1.89508 1.87054 1.92938 1.92606 1.83736 1.92108 1.92514 1.92342 2.98115 -1.21890 0.93804 2.97342 0.03406 -3.09165 -1.03790 1.09141 -3.11672 1.50077 -0.64143 -2.65115 -1.40931 2.73168 0.72196 -3.04431 0.11344 -0.13113 3.02662 3.13492 0.00850 3.10860 -0.00824 0.00102 3.12463 3.14087 -0.00884 -0.00665 3.12682 -0.04773 2.08393 -2.16372 3.10001 -1.05152 0.98401 -3.13443 0.00010 0.00130 3.13582 0.01286 -3.12063 -3.12363 0.02606 -0.01249 -3.13818 3.12397 -0.00172 0.43586 -2.72026 -2.70052 0.42654 3.13464 -0.00855 0.00001 3.14000 0.00631 -3.13367 3.13233 -0.00766 -2.66007 -0.54136 1.53173 0.49747 2.61619 -1.59391 2.64457 0.48393 -1.60735 -0.52134 -2.68199 1.50992 0.00797 -3.13032 -3.10757 0.03732 0.00615 3.13584 -3.11652 0.01317 3.09766 -1.07674 0.98626 -0.06194 2.04684 -2.17334 -0.00048 -3.13979 3.13777 -0.00154 -0.00620 3.13311 -3.13579 0.00352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.001765 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236535e-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 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4042 1.4321 1.3528 1.4439 1.2238 1.4492 1.3535 1.0106 1.2844 1.3376 1.3453 1.391 1.5209 1.4006 1.4027 1.399 1.4858 1.0818 1.0918 1.0923 1.3887 1.392 1.0829 1.5026 1.0829 1.0901 1.0899 1.0956 1.5137 1.3959 1.0931 1.0939 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0915 1.0947 1.0943 1.0897 1.0918 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5512 115.9278 122.2557 118.9379 117.5242 113.278 119.0361 121.8331 117.264 120.9021 118.7292 120.4092 120.8609 122.1961 119.0346 118.7677 114.8512 108.3556 107.7428 109.476 109.3503 106.7501 119.766 118.1727 122.0601 120.2916 120.8779 118.8243 115.089 124.4014 120.5038 119.4549 120.1439 120.4011 111.0699 110.5839 110.2013 109.1878 108.1468 107.5504 115.8712 122.8464 121.2669 113.0611 110.3304 104.3738 109.9466 110.2235 108.7074 121.6587 116.5471 121.786 118.2387 120.2463 121.5147 119.0962 120.0485 120.8517 119.1214 120.4747 120.4038 123.8086 110.9419 125.2426 111.7551 110.1834 110.4222 108.5914 108.5793 107.1744 110.5451 110.3542 105.2716 110.0707 110.3036 110.204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 170.8033 -69.8342 53.7489 170.3674 1.9552 -177.1341 -59.4737 62.5275 -178.5818 86.0187 -36.7196 -151.8688 -80.7218 156.5398 41.3907 -174.434 6.4925 -7.5159 173.4107 179.6208 0.4894 178.1115 -0.4732 0.0574 179.0295 179.9554 -0.5115 -0.3828 179.1503 -2.7438 119.3905 -123.9822 177.6066 -60.2592 56.3682 -179.5891 0.0074 0.076 179.6725 0.7372 -178.7971 -178.9698 1.4959 -0.7148 -179.804 178.9908 -0.0983 24.9863 -155.8455 -154.7144 24.4538 179.6029 -0.4888 0.0002 179.9085 0.3607 -179.5473 179.4684 -0.4396 -152.4359 -31.0418 87.7356 28.4771 149.8712 -91.3514 151.5131 27.7188 -92.1038 -29.8781 -153.6723 86.505 0.4588 -179.3535 -178.0513 2.1365 0.3541 179.673 -178.5641 0.7548 177.4908 -61.6842 56.5172 -3.5386 117.2865 -124.5122 -0.0287 -179.8986 179.781 -0.0888 -0.3559 179.514 -179.6692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483083882 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 0 0 0 341.6638999999997 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2.485881 2.488132 0.000000 10.646694 6.809708 4.333914 6.211396 6.317994 6.808962 3.325092 8.153789 8.247932 7.443939 7.703548 9.528553 9.607533 7.875782 10.185458 8.965502 4.441820 5.719789 2.154511 4.771454 2.648733 4.026455 5.586679 1.088935 3.779494 6.375400 8.162092 8.279873 10.338328 11.262151 6.025729 9.478359 8.724796 9.766439 5.722777 6.151863 5.841564 2.423786 4.730504 0.000000 9.353222 6.099008 3.305779 5.432439 4.985967 5.873013 2.796975 6.889625 7.173697 6.259328 6.380517 8.279527 8.515579 6.959657 9.005774 8.215801 4.026364 5.062722 2.140221 4.703520 3.160582 4.343430 4.546982 1.092319 3.351868 5.189334 6.972037 6.823271 9.311973 10.083373 4.515630 8.789698 8.148190 8.916671 4.794953 5.698643 5.759193 3.376385 5.228932 1.763239 0.000000 10.756483 6.144422 4.952635 6.947233 6.537499 6.301419 2.644646 8.175053 8.023098 7.338837 7.872336 9.532584 9.406972 7.503094 10.088789 8.588031 3.928853 4.868535 2.143982 4.721020 3.309168 4.462679 6.128771 1.090523 4.868863 6.263704 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7.790763 3.768353 6.082695 7.172064 1.776893 0.000000 7.266557 3.063972 7.944140 7.654202 7.214898 2.981359 6.590882 5.544658 3.114812 4.442198 6.947963 5.586624 3.264004 2.143636 4.631214 1.095635 5.405478 4.477485 7.603336 5.369106 7.646062 6.614077 7.493339 8.916688 8.626298 4.812270 7.560082 7.510178 2.693228 5.138683 7.263335 1.769982 1.763095 0.000000 8.639250 2.081670 5.589901 6.757114 5.898365 2.512058 2.533212 6.028364 4.725680 4.786413 6.599898 7.016456 5.966084 3.761569 7.005780 4.630659 2.148262 1.093051 3.865373 3.390392 4.708027 4.516489 6.011094 4.769576 6.186872 4.107991 7.479214 7.082680 6.303557 7.971132 5.411613 5.621768 4.447282 4.872104 0.000000 9.838302 2.006315 6.746117 7.720926 7.275041 3.209524 2.953172 7.227668 5.536874 5.876508 7.938138 8.126263 6.704546 4.241066 7.917617 4.582055 2.152396 1.093904 4.157397 3.028745 4.714643 4.255845 7.173524 5.271289 7.052619 5.260428 8.713652 8.547395 6.829224 8.829683 6.928953 5.580933 4.009135 4.824694 1.777185 0.000000 8.730019 2.569798 5.659192 5.875793 6.334348 3.062709 3.369039 6.177586 4.624171 4.885080 6.888559 7.062807 5.785513 3.535519 6.912882 3.743148 2.154702 2.750641 3.829466 1.082546 3.392408 2.162336 5.807538 5.331051 5.612397 4.311763 7.326811 7.795202 6.013248 7.835474 6.430934 4.258280 3.037951 4.608149 3.736700 3.141402 0.000000 10.265664 6.081450 4.423230 5.446996 6.386079 6.152798 3.366908 7.718888 7.454409 6.866642 7.551444 8.989117 8.769851 6.952171 9.465922 7.722950 3.810581 5.322069 2.154112 3.388624 1.083420 2.158460 5.319936 2.752408 3.418729 5.889479 7.781670 8.416097 9.388510 10.505927 6.436442 8.135119 7.248700 8.626497 5.760083 5.774686 4.304050 0.000000 9.524065 4.915416 5.186871 5.362460 6.528187 5.087665 3.865373 7.044307 6.224732 6.027665 7.320822 8.088002 7.401016 5.554165 8.257654 5.950309 3.383239 4.684342 3.393267 2.153236 2.154778 1.084655 5.543859 4.684946 4.510395 5.286425 7.498101 8.321931 7.829577 9.212167 6.780037 6.203991 5.356183 6.933787 5.482203 5.098632 2.505624 2.496719 0.000000 10.936646 6.870095 4.507066 6.317548 6.588119 6.911347 3.348176 8.379482 8.391126 7.623947 7.965316 9.756002 9.769493 7.956704 10.387029 8.963520 4.468239 5.761218 2.160683 4.790154 2.650404 4.036752 5.770693 1.091471 3.784593 6.548180 8.366470 8.597970 10.474292 11.466763 6.314647 9.554263 8.594644 9.715698 5.789250 6.186529 5.862718 2.414192 4.738233 0.000000 9.856750 6.127750 3.692602 5.811187 5.484925 5.993583 2.737459 7.310773 7.436454 6.599958 6.876512 8.695133 8.804542 7.110075 9.365942 8.287492 3.995584 5.008135 2.143541 4.718018 3.229915 4.401791 4.977247 1.094662 3.567681 5.526703 7.446492 7.367409 9.553731 10.445934 5.002955 8.954701 8.084287 8.931819 4.737723 5.589768 5.769761 3.481387 5.308283 1.775227 0.000000 11.282235 6.272809 5.289906 7.245439 7.059140 6.527901 2.705839 8.630709 8.337829 7.730186 8.392938 9.976894 9.734028 7.718433 10.479297 8.689818 3.982995 4.960376 2.146247 4.738348 3.272808 4.445117 6.516611 1.094274 4.979159 6.664348 8.987215 8.931905 10.349416 11.556380 6.585246 9.445170 8.288561 9.283526 4.836440 5.204048 5.793694 3.544210 5.366199 1.774777 1.761570 0.000000 7.773233 6.084529 2.092069 2.653127 3.924219 5.503090 4.217009 5.473210 5.957791 5.006830 5.027229 6.749820 7.145102 6.031805 7.493227 7.091238 4.462785 5.737556 3.473080 4.085301 2.920659 3.296996 2.665767 4.003026 1.089746 4.132980 5.083732 5.922579 7.975706 8.510622 4.259944 7.297175 7.006712 8.046507 5.953193 6.596020 4.775511 2.850700 3.510921 3.908763 3.936430 5.082311 0.000000 7.878751 7.619382 2.091315 2.714691 3.906584 6.883998 5.558338 5.950552 7.040640 5.866317 5.060530 7.210154 8.120687 7.382927 8.198371 8.561066 6.028093 7.230275 4.746398 5.825239 4.429188 5.038378 2.685536 4.772410 1.091840 5.078816 4.944739 5.779493 9.061219 9.171720 4.266756 8.718575 8.603964 9.479124 7.261504 8.131802 6.537825 4.125293 5.231475 4.490033 4.428859 5.851100 1.787823 0.000000 8.615170 6.756395 2.023603 3.734577 4.252626 6.245605 4.090803 6.312700 6.973499 5.906741 5.617636 7.682584 8.228622 7.018424 8.541878 8.217619 4.833749 6.083194 3.189388 4.902760 3.215715 4.166376 3.244156 3.002999 1.087614 4.921476 5.831137 6.286338 9.104001 9.589281 4.240786 8.586989 8.134882 9.067046 6.052548 6.894571 5.808252 3.025738 4.663648 2.808850 2.667094 4.072218 1.786892 1.787529 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4187,-1.046,-.1238;1.4596,3.1317,-.5343;.9361,-2.9367,-.3111;-.6056,-2.8171,1.3559;-1.1657,-2.3975,-.8239;.3743,2.2425,-.5913;3.7596,.3868,-.9977;-2.726,-.5169,-.281;-1.8174,1.7298,.0483;-1.65,.3621,-.2145;-2.5351,-1.9983,-.5676;-4.0035,.0152,-.0653;-3.1098,2.2196,.2653;-.6417,2.6374,.0879;-4.2049,1.3624,.2048;-.6959,3.9222,.8651;3.1461,1.3578,-.3121;2.5964,2.5023,-1.1362;4.3058,-.6424,-.3253;3.0364,1.3489,1.0795;4.2466,-.7217,1.068;3.5995,.2868,1.7766;-.308,-2.7175,.1731;4.9613,-1.7133,-1.1524;1.9261,-3.3497,.6554;-.6492,-.0208,-.3629;-2.9121,-2.5833,.2735;-3.1319,-2.2783,-1.4385;-3.2794,3.2698,.468;-5.2067,1.7411,.3652;-.7767,-2.2474,-1.7444;-1.3851,3.8429,1.706;.2938,4.1872,1.237;-1.0365,4.7402,.2207;2.3488,2.1525,-2.1417;3.3389,3.3017,-1.2159;2.5214,2.152,1.591;4.6908,-1.5653,1.5827;3.5341,.2425,2.8584;5.4152,-2.4853,-.5285;4.2254,-2.1851,-1.8113;5.7371,-1.2808,-1.7916;2.0372,-2.5963,1.4349;1.648,-4.3084,1.0978;2.8514,-3.45,.0928; 0.2771628 0.1346097 0.0985503 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 8.31936934e-01 4.68133786e-01 1.01368877e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013319682 0.008015391 0.000288261 0.008456035 -0.017988498 -0.003346678 0.009078912 0.001794786 0.008832144 -0.005182611 -0.000452784 -0.016361739 0.000554151 0.001921887 0.004969218 -0.004992127 0.013738359 0.006058018 0.000279519 0.000730330 0.011708314 0.000892716 0.001253030 0.000449198 0.001840881 -0.001059240 0.000525419 0.004335318 0.002819256 0.000558398 -0.006222466 0.000521257 0.001125831 0.004961040 -0.004052448 -0.000514663 -0.002249346 -0.005169547 -0.001165581 -0.009483923 -0.002522539 -0.004980710 -0.003950462 -0.003185927 -0.000653129 0.001593373 -0.004048774 -0.002670056 -0.001941210 -0.005807946 -0.001705642 0.009552808 0.002288988 0.006409789 0.003397720 0.007027243 -0.001774176 -0.001362429 -0.003679494 -0.003068929 0.001396441 0.003422424 -0.003341958 0.000045403 0.000020059 -0.004996419 -0.003417696 -0.001699790 0.007546352 0.001733414 0.003629382 0.001259923 0.009421883 0.004271115 -0.007493616 -0.000118398 0.000328370 -0.000703462 0.000540476 0.000109230 -0.001206201 -0.000808630 -0.000015806 0.001257551 0.000043643 -0.000539848 -0.000064435 -0.001188878 0.000241683 0.000012622 0.002383064 0.000258327 0.000402562 -0.001391603 0.000685103 -0.001138577 0.002303605 0.000984376 0.000915664 -0.000849915 -0.000870089 0.001875924 -0.001601092 0.000048015 -0.000098674 0.000221729 -0.001228675 -0.000697586 -0.000958252 -0.001145321 0.001053741 0.000196336 0.000847276 -0.000306047 -0.000050600 -0.000034212 -0.001539871 0.000732487 0.001152507 -0.001591108 -0.002153521 0.000319880 0.000811599 0.001092977 -0.001297888 0.001340913 -0.001711549 -0.002014075 0.000361917 -0.002745958 0.000635527 0.000093066 0.000646417 -0.000250900 0.001562835 0.017988498 0.004291736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45829949276 -1548.45830053563 -0.000001042871 -1548.45830053379 0.000000001841 -1548.45830055028 -0.000000016494 -1548.45830055048 -0.000000000200 -1548.45830055098 -0.000000000498 -1548.45830055070 0.000000000277 -1548.45830055091 -0.000000000209 -1548.45830055 8 1.542805862230e+03 -8.259784259058e+03 2.854341330784e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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) PT132629.400S 2022-05-14T01:15:25.000 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 43 44 45 Cl O O O N N N 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 H H 0.393873 0.144807 -0.118251 -0.417839 -0.385648 -0.269307 -0.015246 -0.023538 0.721266 -0.366808 -0.469852 0.424225 -0.626788 -0.147048 -0.481407 -0.721041 -0.178286 -0.054812 0.009168 -0.003272 -0.067204 -0.459041 0.027083 -0.475772 -0.221991 0.182884 0.221122 0.211941 0.170945 0.173487 0.334977 0.184408 0.180786 0.198397 0.188383 0.205998 0.161623 0.159910 0.163070 0.158734 0.186864 0.166492 0.177202 0.175683 0.179822 -0.00000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36166 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21619 -10.21584 -10.20208 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 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0.13284 0.13746 0.14080 0.14321 0.14818 0.15192 0.15328 0.15553 0.15811 0.16065 0.16393 0.16473 0.16883 0.16961 0.17311 0.17700 0.17909 0.18011 0.18295 0.18535 0.18631 0.19329 0.19420 0.19658 0.19902 0.20160 0.20485 0.20535 0.20910 0.21125 0.21361 0.21623 0.22171 0.22281 0.22506 0.22640 0.23071 0.23251 0.23346 0.23672 0.23974 0.24228 0.24350 0.24538 0.24868 0.25240 0.25314 0.25634 0.25881 0.26023 0.26497 0.26603 0.26965 0.27068 0.27586 0.27634 0.27907 0.28153 0.28545 0.28635 0.28998 0.29299 0.29408 0.29831 0.30076 0.30726 0.30887 0.31380 0.31447 0.31749 0.32116 0.32277 0.32497 0.32960 0.33222 0.33644 0.33904 0.34152 0.34688 0.35412 0.35768 0.35902 0.35961 0.36468 0.36887 0.37009 0.37839 0.38698 0.39209 0.39699 0.40138 0.41021 0.41338 0.41631 0.42213 0.42530 0.43221 0.44000 0.44716 0.44799 0.45829 0.46270 0.46892 0.47722 0.47949 0.48289 0.48780 0.49648 0.50274 0.51246 0.51621 0.52743 0.53088 0.53458 0.54126 0.54324 0.54998 0.55741 0.55845 0.56175 0.56515 0.57680 0.57861 0.58383 0.58875 0.59242 0.59632 0.60419 0.60861 0.61653 0.62101 0.62158 0.62488 0.63410 0.63521 0.64345 0.64489 0.65205 0.65578 0.66134 0.66647 0.67151 0.67407 0.67765 0.68109 0.69310 0.69462 0.70137 0.70299 0.70690 0.71158 0.71771 0.71843 0.72346 0.73233 0.73521 0.74064 0.74597 0.74725 0.75314 0.75684 0.75917 0.76763 0.77051 0.77142 0.77796 0.78443 0.78597 0.79620 0.80274 0.80603 0.82312 0.82869 0.84373 0.84619 0.85523 0.86025 0.86395 0.87054 0.87511 0.87711 0.88512 0.89403 0.89909 0.90004 0.90591 0.91066 0.91685 0.91907 0.92568 0.92839 0.93340 0.94288 0.95040 0.95843 0.96019 0.96794 0.97258 0.97608 0.98995 0.99569 1.00698 1.00964 1.01285 1.03214 1.03463 1.04276 1.04878 1.05912 1.06474 1.06890 1.08182 1.08987 1.09129 1.09585 1.10349 1.12333 1.12908 1.14205 1.15599 1.16373 1.17334 1.17761 1.17980 1.19169 1.19422 1.21120 1.22447 1.23375 1.24056 1.25284 1.26583 1.27520 1.28235 1.28792 1.29173 1.30488 1.30674 1.31211 1.32969 1.33995 1.34774 1.35002 1.37051 1.39290 1.40332 1.41198 1.41274 1.43272 1.43992 1.45044 1.45346 1.46282 1.46765 1.47224 1.47839 1.49686 1.49998 1.51495 1.52719 1.53319 1.54004 1.54818 1.55226 1.55748 1.56522 1.56919 1.57767 1.57859 1.58680 1.59676 1.60302 1.60969 1.61573 1.61919 1.62979 1.63448 1.64464 1.64736 1.65041 1.66253 1.67300 1.68684 1.69713 1.70210 1.70870 1.71430 1.71843 1.72217 1.72691 1.73007 1.73473 1.74806 1.75355 1.75945 1.76522 1.77729 1.78176 1.78512 1.79447 1.80452 1.81126 1.83608 1.84651 1.85631 1.86335 1.86932 1.87315 1.87759 1.88297 1.88761 1.89861 1.90778 1.91215 1.91919 1.92490 1.92902 1.93983 1.95197 1.95791 1.97200 1.97942 1.98504 1.99423 2.00255 2.02328 2.02498 2.03761 2.05329 2.06514 2.06757 2.07531 2.09002 2.10630 2.11168 2.11830 2.12407 2.14072 2.15185 2.16323 2.16896 2.17985 2.19325 2.19838 2.20403 2.21578 2.22137 2.23826 2.24596 2.24923 2.27417 2.29395 2.30563 2.31948 2.33243 2.34155 2.36317 2.38496 2.39507 2.40421 2.42530 2.43462 2.43786 2.45151 2.45811 2.47188 2.47562 2.48735 2.49263 2.50784 2.51756 2.52309 2.53897 2.54130 2.54725 2.55356 2.56846 2.57073 2.57707 2.58836 2.59223 2.59985 2.61052 2.61344 2.63267 2.64091 2.64328 2.65518 2.66101 2.67203 2.68076 2.68489 2.69458 2.70032 2.71216 2.72261 2.73985 2.74617 2.74972 2.76238 2.76482 2.77524 2.77792 2.78947 2.80027 2.80110 2.80674 2.82275 2.83450 2.84476 2.84908 2.85055 2.85608 2.87399 2.88393 2.89178 2.91706 2.91951 2.92777 2.93469 2.94498 2.95324 2.96363 2.96993 2.97597 2.99808 3.01107 3.01973 3.02900 3.04328 3.05571 3.06791 3.07072 3.07677 3.08243 3.10684 3.10772 3.13394 3.15568 3.16818 3.18178 3.19721 3.22447 3.23292 3.23909 3.26697 3.30100 3.33973 3.35801 3.36822 3.37205 3.39614 3.41717 3.44447 3.45466 3.49110 3.51964 3.55234 3.56433 3.58204 3.60277 3.63582 3.66277 3.69852 3.79940 3.80319 3.80370 3.82302 3.82722 3.83862 3.84277 3.84818 3.85714 3.89512 3.91318 3.94934 3.97250 3.98584 3.98806 4.01819 4.04446 4.06237 4.07831 4.10502 4.13750 4.19548 4.20604 4.27249 4.28611 4.33679 4.45904 4.49537 4.50773 4.74627 4.82569 4.85045 4.96549 5.06628 5.09948 5.11297 5.23257 5.27061 5.41760 5.48294 5.71113 5.74393 5.87508 9.79850 23.54181 23.70550 23.83848 23.87026 23.88942 23.89652 23.91367 23.92150 23.93129 23.95564 23.97431 23.98484 24.01633 24.03950 24.08481 24.09487 24.15795 24.16574 25.85085 26.19579 26.66860 35.57826 35.61257 35.69240 49.91210 49.94522 50.02793 215.79419 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 43 44 45 Cl O O O N N N 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 H H 0.410060 0.089121 -0.141190 -0.417962 -0.350254 -0.230138 -0.023731 0.064992 0.657964 -0.317818 -0.568366 0.416034 -0.651790 -0.187128 -0.460783 -0.706572 -0.292331 -0.093453 0.006590 0.150768 -0.054392 -0.519550 0.041311 -0.427367 -0.211635 0.189801 0.224395 0.208490 0.174738 0.177569 0.327853 0.181367 0.182607 0.201343 0.192935 0.208574 0.163558 0.160650 0.165222 0.158650 0.186251 0.171102 0.181124 0.177791 0.183598 -0.00000 7.13215763e-01 6.06703947e-01 1.26717749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8128 1.5421 0.3221 2.4017 -146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409 1.1116 6.5307 -7.6424 -18.6510 11.5813 12.5409 52.1885 16.1465 -2.1694 6.4118 -15.4060 27.6271 12.3939 0.9534 -4.3132 -27.8348 -9277.9110 -4100.1167 -767.7945 -299.7691 24.5501 -142.9638 55.1055 71.3186 39.3352 -2000.3640 -1674.6308 -855.8739 4.6313 15.4191 9.7665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4583006 3.514E-9 8.369E-6 -1.5994722,7.9906494,-6.3911773,12.9141301,-10.4148846,7.2632394 C01 [X(C18H20Cl1N3O3)] 0.7493511 -0.5661817 -0.1036103 0.000004061 -0.000003529 -0.000003617 0.000031525 0.000009428 0.000012914 -0.000003078 0.000005282 -0.000016277 -0.000005400 0.000002959 -0.000014117 -0.000007741 0.000018733 0.000015259 0.000008636 0.000012268 0.000004512 0.000004734 0.000007015 0.000013671 0.000008507 -0.000011800 -0.000003333 0.000021315 0.000005181 0.000002901 -0.000006441 -0.000004317 -0.000001871 -0.000017229 -0.000005279 -0.000003725 -0.000010648 0.000019698 -0.000000161 -0.000014842 -0.000001025 -0.000004313 -0.000033162 -0.000000148 -0.000008361 0.000013690 -0.000013952 -0.000003573 0.000003361 -0.000012893 -0.000001871 -0.000005399 -0.000001333 -0.000014066 -0.000023638 -0.000018405 -0.000003496 0.000000841 -0.000004723 0.000002392 0.000001940 -0.000002751 0.000006006 -0.000002415 -0.000005279 -0.000003732 0.000004274 0.000006443 -0.000000387 0.000026624 -0.000008442 0.000007399 0.000004597 0.000003545 0.000002950 -0.000009866 -0.000004182 0.000016256 -0.000001851 -0.000001047 0.000000945 0.000001115 0.000000128 -0.000004847 0.000006094 -0.000000936 -0.000002551 -0.000001111 0.000001917 -0.000001363 -0.000002730 0.000001583 -0.000001388 0.000003861 0.000001565 -0.000003530 0.000000241 0.000001276 -0.000000367 0.000000252 0.000002283 0.000002687 -0.000001009 0.000002183 0.000001237 -0.000000576 0.000004725 0.000003170 0.000000845 -0.000000666 -0.000000087 -0.000000129 -0.000002219 0.000004679 0.000000129 0.000001883 0.000002137 0.000001242 -0.000001325 0.000001855 -0.000000528 -0.000000563 -0.000000636 -0.000000516 -0.000000135 0.000001175 -0.000003911 -0.000001942 0.000004017 0.000001455 -0.000001261 -0.000003433 0.000000788 0.000000870 -0.000003792 0.000002092 -0.000000813 -0.000001267 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4236,.6794,.2251;1.7352,-2.9864,.7226;.7886,2.9967,.0471;-.7888,2.6423,-1.5518;-1.2553,2.3618,.6719;.5933,-2.1694,.7476;3.8531,-.0666,.8924;-2.6974,.3444,.3305;-1.6461,-1.8561,.1456;-1.5658,-.4637,.2956;-2.6008,1.8533,.4945;-3.9409,-.2868,.2007;-2.9074,-2.4464,.0118;-.4123,-2.6839,.1364;-4.0568,-1.6617,.0431;-.4003,-4.0274,-.5364;3.2884,-1.1278,.3057;2.8429,-2.2369,1.2346;4.3073,.9397,.1237;3.1381,-1.2373,-1.0778;4.2026,.9035,-1.2686;3.6062,-.1992,-1.8742;-.4508,2.6574,-.3757;4.9112,2.1143,.8422;1.7194,3.3961,-.982;-.5899,-.0046,.3794;-3.0414,2.3431,-.3761;-3.19,2.1617,1.361;-3.01,-3.5184,-.1028;-5.0343,-2.1176,-.053;-.8304,2.3118,1.5874;-1.1174,-4.0613,-1.3568;.5941,-4.2549,-.9203;-.665,-4.8121,.1809;2.6009,-1.8252,2.2178;3.6407,-2.9763,1.3505;2.665,-2.111,-1.5074;4.5725,1.7309,-1.8622;3.5067,-.2458,-2.9533;5.2926,2.8625,.1451;4.164,2.5873,1.4874;5.7331,1.7867,1.4861;1.8595,2.5919,-1.704;1.3633,4.2959,-1.4877;2.6515,3.6021,-.4609; Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyribencarb CONF79 octanol EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4236,.6794,.2251;1.7352,-2.9864,.7226;.7886,2.9967,.0471;-.7888,2.6423,-1.5518;-1.2553,2.3618,.6719;.5933,-2.1694,.7476;3.8531,-.0666,.8924;-2.6974,.3444,.3305;-1.6461,-1.8561,.1456;-1.5658,-.4637,.2956;-2.6008,1.8533,.4945;-3.9409,-.2868,.2007;-2.9074,-2.4464,.0118;-.4123,-2.6839,.1364;-4.0568,-1.6617,.0431;-.4003,-4.0274,-.5364;3.2884,-1.1278,.3057;2.8429,-2.2369,1.2346;4.3073,.9397,.1237;3.1381,-1.2373,-1.0778;4.2026,.9035,-1.2686;3.6062,-.1992,-1.8742;-.4508,2.6574,-.3757;4.9112,2.1143,.8422;1.7194,3.3961,-.982;-.5899,-.0046,.3794;-3.0414,2.3431,-.3761;-3.19,2.1617,1.361;-3.01,-3.5184,-.1028;-5.0343,-2.1176,-.053;-.8304,2.3118,1.5874;-1.1174,-4.0613,-1.3568;.5941,-4.2549,-.9203;-.665,-4.8121,.1809;2.601,-1.8252,2.2178;3.6407,-2.9763,1.3505;2.665,-2.111,-1.5074;4.5725,1.7309,-1.8622;3.5067,-.2458,-2.9533;5.2926,2.8625,.1451;4.164,2.5873,1.4874;5.7331,1.7867,1.4861;1.8595,2.5919,-1.704;1.3633,4.2959,-1.4877;2.6515,3.6021,-.4609; Optimization pyribencarb CONF79 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 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol/CONF79/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4042 1.4321 1.3528 1.4439 1.2238 1.4492 1.3535 1.0106 1.2844 1.3376 1.3453 1.391 1.5209 1.4006 1.4027 1.399 1.4858 1.0818 1.0918 1.0923 1.3887 1.392 1.0829 1.5026 1.0829 1.0901 1.0899 1.0956 1.5137 1.3959 1.0931 1.0939 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0915 1.0947 1.0943 1.0897 1.0918 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5512 115.9278 122.2557 118.9379 117.5242 113.278 119.0361 121.8331 117.264 120.9021 118.7292 120.4092 120.8609 122.1961 119.0346 118.7677 114.8512 108.3556 107.7428 109.476 109.3503 106.7501 119.766 118.1727 122.0601 120.2916 120.8779 118.8243 115.089 124.4014 120.5038 119.4549 120.1439 120.4011 111.0699 110.5839 110.2013 109.1878 108.1468 107.5504 115.8712 122.8464 121.2669 113.0611 110.3304 104.3738 109.9466 110.2235 108.7074 121.6587 116.5471 121.786 118.2387 120.2463 121.5147 119.0962 120.0485 120.8517 119.1214 120.4747 120.4038 123.8086 110.9419 125.2426 111.7551 110.1834 110.4222 108.5914 108.5793 107.1744 110.5451 110.3542 105.2716 110.0707 110.3036 110.204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 170.8033 -69.8342 53.7489 170.3674 1.9552 -177.1341 -59.4737 62.5275 -178.5818 86.0187 -36.7196 -151.8688 -80.7218 156.5398 41.3907 -174.434 6.4925 -7.5159 173.4107 179.6208 0.4894 178.1115 -0.4732 0.0574 179.0295 179.9554 -0.5115 -0.3828 179.1503 -2.7438 119.3905 -123.9822 177.6066 -60.2592 56.3682 -179.5891 0.0074 0.076 179.6725 0.7372 -178.7971 -178.9698 1.4959 -0.7148 -179.804 178.9908 -0.0983 24.9863 -155.8455 -154.7144 24.4538 179.6029 -0.4888 0.0002 179.9085 0.3607 -179.5473 179.4684 -0.4396 -152.4359 -31.0418 87.7356 28.4771 149.8712 -91.3514 151.5131 27.7188 -92.1038 -29.8781 -153.6723 86.505 0.4588 -179.3535 -178.0513 2.1365 0.3541 179.673 -178.5641 0.7548 177.4908 -61.6842 56.5172 -3.5386 117.2865 -124.5122 -0.0287 -179.8986 179.781 -0.0888 -0.3559 179.514 -179.6692 0.2008 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00066 0.00179 0.00216 0.00312 0.00456 0.00663 0.00761 0.00896 0.01342 0.01515 0.01603 0.01731 0.01764 0.01802 0.01938 0.02029 0.02134 0.02220 0.02266 0.02331 0.02427 0.02511 0.02607 0.02752 0.02775 0.02903 0.02959 0.03102 0.04943 0.04977 0.05472 0.05499 0.05595 0.05658 0.05706 0.06517 0.07182 0.08263 0.08326 0.08416 0.09514 0.10107 0.10835 0.11506 0.11633 0.11720 0.11785 0.12033 0.12062 0.12122 0.12205 0.12649 0.12672 0.13898 0.14274 0.14337 0.14651 0.14929 0.15039 0.15375 0.18247 0.18431 0.18681 0.18805 0.19007 0.19302 0.19635 0.19751 0.19885 0.20726 0.20997 0.21680 0.22058 0.22623 0.22737 0.23234 0.24401 0.24778 0.25338 0.26861 0.27802 0.29634 0.30157 0.30894 0.31152 0.31740 0.32561 0.33012 0.33138 0.33337 0.33378 0.33502 0.33685 0.33712 0.33812 0.33924 0.34302 0.34452 0.34722 0.34768 0.35002 0.35508 0.35614 0.35923 0.36080 0.36099 0.36378 0.36725 0.37089 0.37259 0.39522 0.42483 0.42875 0.44080 0.44602 0.45554 0.46367 0.46641 0.46741 0.46773 0.47601 0.49324 0.50319 0.51147 0.53755 0.71567 0.78391 1.87111 Angle between quadratic step and forces= 83.43 degrees. 1 2 0.00090177 0.00000054 0.00000045 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34461 2.65362 2.70626 2.55651 2.72855 2.31263 2.73868 2.55774 1.90970 2.42711 2.52775 2.54216 2.62862 2.87403 2.64672 2.65071 2.64380 2.80777 2.04432 2.06320 2.06410 2.62435 2.63052 2.04644 2.83948 2.04638 2.06008 2.05964 2.07045 2.86053 2.63784 2.06557 2.06718 2.63948 2.84134 2.62604 2.04572 2.63084 2.04737 2.04970 2.06258 2.06861 2.06788 2.05932 2.06328 2.05529 1.89458 2.02332 2.13376 2.07586 2.05118 1.97707 2.07757 2.12639 2.04664 2.11014 2.07222 2.10154 2.10942 2.13272 2.07754 2.07289 2.00453 1.89116 1.88047 1.91072 1.90852 1.86314 2.09031 2.06250 2.13035 2.09948 2.10972 2.07388 2.00868 2.17121 2.10319 2.08488 2.09691 2.10140 1.93854 1.93005 1.92337 1.90569 1.88752 1.87711 2.02233 2.14407 2.11651 1.97329 1.92563 1.82167 1.91893 1.92376 1.89730 2.12334 2.03413 2.12557 2.06366 2.09869 2.12083 2.07862 2.09524 2.10926 2.07906 2.10268 2.10144 2.16087 1.93630 2.18590 1.95049 1.92306 1.92723 1.89528 1.89507 1.87055 1.92938 1.92604 1.83734 1.92110 1.92516 1.92342 2.98108 -1.21884 0.93809 2.97347 0.03412 -3.09157 -1.03801 1.09131 -3.11684 1.50131 -0.64088 -2.65061 -1.40886 2.73214 0.72240 -3.04445 0.11332 -0.13118 3.02659 3.13497 0.00854 3.10863 -0.00826 0.00100 3.12465 3.14081 -0.00893 -0.00668 3.12676 -0.04789 2.08376 -2.16390 3.09982 -1.05172 0.98381 -3.13442 0.00013 0.00133 3.13588 0.01287 -3.12060 -3.12361 0.02611 -0.01248 -3.13817 3.12398 -0.00172 0.43609 -2.72002 -2.70028 0.42680 3.13466 -0.00853 0.00000 3.14000 0.00630 -3.13369 3.13231 -0.00767 -2.66051 -0.54178 1.53127 0.49702 2.61575 -1.59438 2.64440 0.48378 -1.60751 -0.52147 -2.68209 1.50980 0.00801 -3.13031 -3.10758 0.03729 0.00618 3.13589 -3.11653 0.01317 3.09780 -1.07659 0.98641 -0.06176 2.04704 -2.17315 -0.00050 -3.13982 3.13777 -0.00155 -0.00621 3.13311 -3.13582 0.00350 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 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-0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00013 0.00002 -0.00008 0.00009 -0.00003 0.00006 0.00002 -0.00008 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00009 -0.00003 -0.00008 -0.00003 -0.00000 0.00004 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00008 0.00002 -0.00003 0.00001 -0.00010 0.00008 -0.00005 0.00004 -0.00007 0.00010 -0.00004 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00009 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00028 -0.00004 -0.00003 -0.00000 -0.00020 -0.00010 0.00023 0.00021 0.00024 -0.00114 -0.00114 -0.00113 -0.00018 -0.00019 -0.00018 0.00046 0.00056 -0.00047 -0.00037 -0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00013 0.00005 0.00006 0.00006 0.00008 0.00077 0.00077 0.00080 0.00075 0.00076 0.00079 -0.00009 -0.00007 -0.00007 -0.00006 -0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00066 -0.00071 -0.00068 -0.00073 0.00004 0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 0.00005 0.00182 0.00186 0.00201 0.00188 0.00192 0.00206 0.00022 0.00017 0.00022 0.00017 0.00012 0.00017 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00005 0.00012 0.00009 -0.00118 -0.00126 -0.00129 -0.00131 -0.00139 -0.00142 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00004 -0.00005 0.00003 -0.00011 -0.00005 -0.00005 0.00001 0.00005 0.00006 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00000 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00013 0.00002 -0.00008 0.00009 -0.00003 0.00006 0.00002 -0.00008 -0.00003 0.00006 -0.00003 0.00002 -0.00001 -0.00001 0.00009 -0.00003 -0.00008 -0.00003 -0.00000 0.00004 0.00003 0.00000 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00008 -0.00008 0.00002 -0.00003 0.00001 -0.00010 0.00008 -0.00005 0.00004 -0.00007 0.00010 -0.00004 0.00002 0.00001 0.00004 0.00004 0.00000 -0.00004 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00009 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00028 -0.00004 -0.00003 -0.00000 -0.00020 -0.00010 0.00023 0.00021 0.00024 -0.00114 -0.00114 -0.00113 -0.00018 -0.00019 -0.00018 0.00046 0.00056 -0.00047 -0.00037 -0.00008 -0.00003 -0.00002 0.00003 -0.00001 -0.00013 0.00005 0.00006 0.00006 0.00008 0.00077 0.00077 0.00080 0.00075 0.00076 0.00079 -0.00009 -0.00007 -0.00007 -0.00006 -0.00000 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00066 -0.00071 -0.00068 -0.00073 0.00004 0.00002 0.00003 0.00001 0.00004 0.00005 0.00003 0.00005 0.00182 0.00186 0.00201 0.00188 0.00192 0.00206 0.00022 0.00017 0.00022 0.00017 0.00012 0.00017 -0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00005 0.00012 0.00009 -0.00118 -0.00126 -0.00129 -0.00131 -0.00139 -0.00142 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00005 0.00004 3.34457 2.65366 2.70615 2.55646 2.72849 2.31265 2.73874 2.55780 1.90971 2.42715 2.52778 2.54215 2.62861 2.87406 2.64673 2.65071 2.64383 2.80775 2.04431 2.06320 2.06408 2.62437 2.63050 2.04644 2.83950 2.04638 2.06010 2.05960 2.07045 2.86055 2.63781 2.06558 2.06719 2.63949 2.84135 2.62605 2.04572 2.63082 2.04737 2.04970 2.06259 2.06863 2.06786 2.05933 2.06329 2.05530 1.89459 2.02336 2.13364 2.07588 2.05111 1.97716 2.07754 2.12645 2.04666 2.11006 2.07219 2.10160 2.10939 2.13275 2.07754 2.07287 2.00462 1.89113 1.88039 1.91069 1.90852 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07385 2.00868 2.17129 2.10311 2.08491 2.09687 2.10141 1.93844 1.93013 1.92332 1.90573 1.88745 1.87721 2.02230 2.14409 2.11652 1.97333 1.92567 1.82167 1.91889 1.92371 1.89730 2.12336 2.03413 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10927 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.95048 1.92303 1.92724 1.89524 1.89515 1.87053 1.92939 1.92606 1.83736 1.92107 1.92513 1.92343 2.98136 -1.21888 0.93807 2.97347 0.03393 -3.09167 -1.03779 1.09152 -3.11660 1.50017 -0.64202 -2.65174 -1.40904 2.73195 0.72223 -3.04399 0.11388 -0.13165 3.02622 3.13489 0.00851 3.10861 -0.00823 0.00100 3.12452 3.14086 -0.00887 -0.00662 3.12684 -0.04712 2.08453 -2.16309 3.10057 -1.05096 0.98460 -3.13451 0.00005 0.00125 3.13582 0.01286 -3.12061 -3.12364 0.02607 -0.01253 -3.13821 3.12395 -0.00174 0.43543 -2.72073 -2.70096 0.42606 3.13470 -0.00851 0.00003 3.14001 0.00633 -3.13364 3.13235 -0.00763 -2.65869 -0.53992 1.53328 0.49890 2.61766 -1.59232 2.64462 0.48395 -1.60730 -0.52130 -2.68197 1.50997 0.00797 -3.13033 -3.10756 0.03732 0.00617 3.13584 -3.11641 0.01326 3.09662 -1.07785 0.98512 -0.06307 2.04564 -2.17457 -0.00049 -3.13981 3.13777 -0.00154 -0.00620 3.13312 -3.13577 0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004081 0.000902 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.062199e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.2255259232 45 45 45 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 -0.0481751986 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.058146 0.000000 6.632779 6.095072 0.000000 5.337841 6.574653 2.273827 0.000000 4.517204 6.127675 2.229593 2.289377 0.000000 6.677739 1.404237 5.217092 5.509144 4.894389 0.000000 9.330544 3.611015 4.414689 5.904188 5.660496 3.881876 0.000000 2.748724 5.558416 4.389473 3.530809 2.503195 4.162016 6.587392 0.000000 4.550206 3.611606 5.430229 4.883870 4.268504 2.340001 5.831047 2.445748 0.000000 4.024225 4.176432 4.192847 3.696572 2.867338 2.788453 5.466103 1.391007 1.402695 0.000000 3.069077 6.501963 3.604938 2.844907 1.449247 5.142861 6.745138 1.520871 3.846161 2.545510 0.000000 1.769893 6.306993 5.759676 4.646233 3.801285 4.939898 7.827737 1.400585 2.780601 2.383582 2.542168 0.000000 4.018344 4.727660 6.579487 5.729655 5.126785 3.587944 7.221046 2.816808 1.399038 2.410689 4.337605 2.401569 0.000000 6.035944 2.246556 5.806886 5.600061 5.143587 1.284373 5.061191 3.798713 1.485808 2.506999 5.050181 4.266282 2.509481 0.000000 2.716997 5.980252 6.721544 5.634598 4.942916 4.730491 8.113681 2.440320 2.420667 2.775589 3.831376 1.388747 1.392013 3.786247 0.000000 6.925840 2.688752 7.147900 6.757765 6.558415 2.467409 5.985060 5.014107 2.594585 3.840623 6.363029 5.203003 3.014269 1.502588 4.393416 0.000000 8.897776 2.457754 4.829797 5.855503 5.740702 2.922920 1.337627 6.164189 4.990476 4.899363 6.603363 7.278761 6.341349 4.018103 7.369184 4.766884 0.000000 8.823777 1.432090 5.746379 6.690289 6.185434 2.302687 2.418194 6.178646 4.634885 4.843804 6.849185 7.133858 5.882645 3.464460 7.025399 4.106215 1.513727 0.000000 9.734954 4.731635 4.076602 5.628222 5.767633 4.883595 1.345254 7.033028 6.577241 6.040927 6.978125 8.339290 7.970613 5.950257 8.759685 6.875277 2.312081 3.669996 0.000000 8.869799 2.875570 4.971102 5.540409 5.942726 3.267500 2.400667 6.207888 4.976740 4.960940 6.705095 7.256022 6.260766 4.021458 7.293993 4.538500 1.395883 2.536385 2.747690 0.000000 9.743933 5.018345 4.215160 5.293113 5.973276 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6.756395 2.023603 3.734577 4.252626 6.245605 4.090803 6.312700 6.973499 5.906741 5.617636 7.682584 8.228622 7.018424 8.541878 8.217619 4.833749 6.083194 3.189388 4.902760 3.215715 4.166376 3.244156 3.002999 1.087614 4.921476 5.831137 6.286338 9.104001 9.589281 4.240786 8.586989 8.134882 9.067046 6.052548 6.894571 5.808252 3.025738 4.663648 2.808850 2.667094 4.072218 1.786892 1.787529 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4187,-1.046,-.1238;1.4596,3.1317,-.5343;.9361,-2.9367,-.3111;-.6056,-2.8171,1.3559;-1.1657,-2.3975,-.8239;.3743,2.2425,-.5913;3.7596,.3868,-.9977;-2.726,-.5169,-.281;-1.8174,1.7298,.0483;-1.65,.3621,-.2145;-2.5351,-1.9983,-.5676;-4.0035,.0152,-.0653;-3.1098,2.2196,.2653;-.6417,2.6374,.0879;-4.2049,1.3624,.2048;-.6959,3.9222,.8651;3.1461,1.3578,-.3121;2.5964,2.5023,-1.1362;4.3058,-.6424,-.3253;3.0364,1.3489,1.0795;4.2466,-.7217,1.068;3.5995,.2868,1.7766;-.308,-2.7175,.1731;4.9613,-1.7133,-1.1524;1.9261,-3.3497,.6554;-.6492,-.0208,-.3629;-2.9121,-2.5833,.2735;-3.1319,-2.2783,-1.4385;-3.2794,3.2698,.468;-5.2067,1.7411,.3652;-.7767,-2.2474,-1.7444;-1.3851,3.8429,1.706;.2938,4.1872,1.237;-1.0365,4.7402,.2207;2.3488,2.1525,-2.1417;3.3389,3.3017,-1.2159;2.5214,2.152,1.591;4.6908,-1.5653,1.5827;3.5341,.2425,2.8584;5.4152,-2.4853,-.5285;4.2254,-2.1851,-1.8113;5.7371,-1.2808,-1.7916;2.0372,-2.5963,1.4349;1.648,-4.3084,1.0978;2.8514,-3.45,.0928; 0.2771628 0.1346097 0.0985503 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055077 -1548.45830055080 -0.000000000031 -1548.45830055 2 1.542805862487e+03 -8.259784258611e+03 2.854341330080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.15D+02 9.92D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 4.78D+01 1.27D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 4.30D-01 6.73D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 2.01D-03 3.25D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.98D-06 1.85D-04. 122 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 8.78D-09 7.97D-06. 44 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.31D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.80D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 844 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.966 -10.626 362.561 -19.623 10.593 286.759 431.131 -7.903 396.408 -27.012 11.872 341.753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59545.300S 2022-05-14T03:19:50.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36166 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21619 -10.21584 -10.20208 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09538 -1.02288 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70995 -0.68679 -0.68496 -0.62993 -0.62190 -0.61313 -0.59797 -0.59006 -0.56055 -0.55268 -0.52740 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43246 -0.42665 -0.42244 -0.41963 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 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0.93340 0.94288 0.95040 0.95843 0.96019 0.96794 0.97258 0.97608 0.98995 0.99569 1.00698 1.00964 1.01285 1.03214 1.03463 1.04276 1.04878 1.05912 1.06474 1.06890 1.08182 1.08987 1.09129 1.09585 1.10349 1.12333 1.12908 1.14205 1.15599 1.16373 1.17334 1.17761 1.17980 1.19169 1.19422 1.21120 1.22447 1.23375 1.24056 1.25284 1.26583 1.27520 1.28235 1.28792 1.29173 1.30488 1.30674 1.31211 1.32969 1.33995 1.34774 1.35002 1.37051 1.39290 1.40332 1.41198 1.41274 1.43272 1.43992 1.45044 1.45346 1.46282 1.46765 1.47224 1.47839 1.49686 1.49998 1.51495 1.52719 1.53319 1.54004 1.54818 1.55226 1.55748 1.56522 1.56919 1.57767 1.57859 1.58680 1.59676 1.60302 1.60969 1.61573 1.61919 1.62979 1.63448 1.64464 1.64736 1.65041 1.66253 1.67300 1.68684 1.69713 1.70210 1.70870 1.71430 1.71843 1.72217 1.72691 1.73007 1.73473 1.74806 1.75355 1.75945 1.76522 1.77729 1.78176 1.78512 1.79447 1.80452 1.81126 1.83608 1.84651 1.85631 1.86335 1.86932 1.87315 1.87759 1.88297 1.88761 1.89861 1.90778 1.91215 1.91919 1.92490 1.92902 1.93983 1.95197 1.95791 1.97200 1.97942 1.98504 1.99423 2.00255 2.02328 2.02498 2.03761 2.05329 2.06514 2.06757 2.07531 2.09002 2.10630 2.11168 2.11830 2.12407 2.14072 2.15185 2.16323 2.16896 2.17985 2.19325 2.19838 2.20403 2.21578 2.22137 2.23826 2.24596 2.24923 2.27417 2.29395 2.30563 2.31948 2.33243 2.34155 2.36317 2.38496 2.39507 2.40421 2.42530 2.43462 2.43786 2.45151 2.45811 2.47188 2.47562 2.48735 2.49263 2.50784 2.51756 2.52309 2.53897 2.54130 2.54725 2.55356 2.56846 2.57073 2.57707 2.58836 2.59223 2.59985 2.61052 2.61344 2.63267 2.64091 2.64328 2.65518 2.66101 2.67203 2.68076 2.68489 2.69458 2.70032 2.71216 2.72261 2.73985 2.74617 2.74972 2.76238 2.76482 2.77524 2.77792 2.78947 2.80027 2.80110 2.80674 2.82275 2.83450 2.84476 2.84908 2.85055 2.85608 2.87399 2.88393 2.89178 2.91706 2.91951 2.92777 2.93469 2.94498 2.95324 2.96363 2.96993 2.97597 2.99808 3.01107 3.01973 3.02900 3.04328 3.05571 3.06791 3.07072 3.07677 3.08243 3.10684 3.10772 3.13394 3.15568 3.16818 3.18178 3.19721 3.22447 3.23292 3.23909 3.26697 3.30100 3.33973 3.35801 3.36822 3.37205 3.39614 3.41717 3.44447 3.45466 3.49110 3.51964 3.55234 3.56433 3.58204 3.60277 3.63582 3.66277 3.69852 3.79940 3.80319 3.80370 3.82302 3.82722 3.83862 3.84277 3.84818 3.85714 3.89512 3.91318 3.94934 3.97250 3.98584 3.98806 4.01819 4.04446 4.06237 4.07831 4.10502 4.13750 4.19548 4.20604 4.27249 4.28611 4.33679 4.45904 4.49537 4.50773 4.74627 4.82569 4.85045 4.96549 5.06628 5.09948 5.11297 5.23257 5.27061 5.41760 5.48294 5.71113 5.74393 5.87508 9.79850 23.54181 23.70550 23.83848 23.87026 23.88942 23.89652 23.91367 23.92150 23.93129 23.95564 23.97431 23.98484 24.01633 24.03950 24.08481 24.09487 24.15795 24.16574 25.85085 26.19579 26.66860 35.57826 35.61257 35.69240 49.91210 49.94522 50.02793 215.79419 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 43 44 45 Cl O O O N N N 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 H H 0.410060 0.089121 -0.141190 -0.417962 -0.350254 -0.230138 -0.023731 0.064992 0.657964 -0.317818 -0.568366 0.416034 -0.651790 -0.187128 -0.460783 -0.706572 -0.292330 -0.093453 0.006590 0.150768 -0.054392 -0.519550 0.041311 -0.427367 -0.211635 0.189801 0.224395 0.208490 0.174738 0.177569 0.327853 0.181367 0.182607 0.201343 0.192935 0.208574 0.163558 0.160650 0.165222 0.158650 0.186251 0.171102 0.181124 0.177791 0.183598 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.410060 0.089121 -0.141190 -0.417962 -0.022401 -0.230138 -0.023731 0.064992 0.657964 -0.128017 -0.135481 0.416034 -0.477051 -0.187128 -0.283214 -0.141255 -0.292330 0.308057 0.006590 0.314326 0.106258 -0.354328 0.041311 0.088636 0.330877 0.00000 7.13215751e-01 6.06703992e-01 1.26717604e-01 4.09966480e+02 -1.06257600e+01 3.62560646e+02 -1.96231197e+01 1.05930240e+01 2.86758791e+02 -0.0003 0.0007 0.0017 2.4830 7.3066 8.3480 16.7650 25.3885 33.3823 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5857 25.3461 33.3541 39.7915 45.7261 55.8369 63.2759 71.8903 89.9631 100.1426 106.8689 122.9584 146.7153 171.6424 179.9971 190.1786 197.7257 209.4839 233.2376 246.4883 260.3708 284.2510 305.5266 313.6264 353.2474 373.1644 388.4515 416.3299 435.1779 443.4391 466.6664 473.0386 476.8645 515.3274 523.7424 547.0429 552.6791 562.1889 600.7833 632.7394 647.0395 691.6075 704.6021 727.4259 739.2754 756.8862 772.2241 786.8856 795.3083 837.9592 870.7460 884.3474 916.2048 918.1239 924.5632 938.3783 976.2781 1003.8773 1004.4223 1015.7257 1023.6300 1025.9708 1031.9868 1042.6342 1052.5084 1059.2068 1059.7424 1075.5432 1120.0697 1125.2777 1152.9912 1172.9820 1181.3115 1183.9578 1211.6532 1213.7368 1247.4736 1251.9714 1270.0901 1286.6518 1292.3840 1301.6367 1313.3357 1322.9924 1338.0523 1374.4114 1393.4373 1400.3414 1405.6133 1439.1118 1450.3234 1460.2666 1462.0548 1464.9443 1468.3561 1470.2137 1475.5887 1476.0790 1485.9219 1486.2524 1491.8515 1503.3439 1548.1718 1603.4888 1613.2995 1628.5421 1629.4287 1671.4789 1704.7325 3026.6010 3034.8502 3047.2768 3051.9591 3062.2192 3080.3787 3096.0744 3101.1870 3103.7334 3112.5765 3131.1693 3137.8909 3166.3260 3172.4692 3189.3222 3190.1393 3202.3925 3203.3476 3205.0822 3614.9298 4.7794 5.5954 4.3762 4.3387 3.5744 6.9529 6.0434 2.5872 1.9174 2.9604 1.1266 3.0090 4.9156 5.6364 6.0940 3.4483 1.6223 2.1996 4.7741 3.8307 2.5281 6.8849 4.1278 3.7207 3.7733 5.9260 3.2634 4.0809 3.4677 3.1180 3.3953 3.3583 1.5100 5.3486 3.6126 3.8872 4.3332 4.8801 3.1671 5.2729 5.6028 4.4916 5.7487 3.7109 4.4178 3.6324 3.1292 9.3639 1.4001 1.3681 4.7878 2.3895 1.5345 3.2222 2.4178 2.1643 1.3589 3.9610 4.7618 1.3539 2.4773 2.1505 1.9370 5.7943 1.6783 1.6193 2.8259 3.4370 1.5693 2.0825 3.9386 1.2701 1.2248 1.9908 1.7140 1.7045 1.8671 2.0798 1.6884 3.5838 1.7779 1.8884 8.1018 1.2128 2.4537 1.4507 1.4220 1.3398 1.2552 2.3439 1.9719 1.0987 1.1193 1.1316 1.0560 1.1378 1.3665 1.2620 1.0603 1.1256 1.6316 2.3623 1.8597 6.3962 6.6602 5.4693 5.5548 9.3796 9.4580 1.0374 1.0448 1.0576 1.0315 1.0605 1.1006 1.1080 1.1041 1.0902 1.1020 1.1063 1.1038 1.1063 1.0886 1.0890 1.0940 1.0952 1.0947 1.0905 1.0783 0.0008 0.0021 0.0029 0.0040 0.0044 0.0128 0.0143 0.0079 0.0091 0.0175 0.0076 0.0268 0.0623 0.0978 0.1163 0.0735 0.0374 0.0569 0.1530 0.1371 0.1010 0.3278 0.2270 0.2156 0.2774 0.4862 0.2901 0.4168 0.3869 0.3612 0.4357 0.4428 0.2023 0.8369 0.5838 0.6854 0.7798 0.9087 0.6735 1.2438 1.3820 1.2658 1.6815 1.1569 1.4226 1.2261 1.0994 3.4161 0.5218 0.5660 2.1388 1.1011 0.7589 1.6003 1.2177 1.1229 0.7631 2.3519 2.8304 0.8230 1.5294 1.3337 1.2154 3.7112 1.0954 1.0704 1.8699 2.3425 1.1600 1.5537 3.0849 1.0296 1.0070 1.6441 1.4826 1.4794 1.7119 1.9207 1.6047 3.4955 1.7496 1.8851 8.2334 1.2507 2.5884 1.6146 1.6268 1.5480 1.4611 2.8601 2.4438 1.3804 1.4097 1.4309 1.3415 1.4490 1.7530 1.6201 1.3794 1.4649 2.1396 3.1456 2.6262 9.6895 10.2133 8.5463 8.6893 15.4397 16.1942 5.5988 5.6694 5.7864 5.6606 5.8589 6.1530 6.2577 6.2565 6.1874 6.2906 6.3904 6.4033 6.5346 6.4552 6.5262 6.5597 6.6175 6.6183 6.6001 8.3018 0.7339 0.4506 1.8733 0.5291 1.8443 11.9096 1.8688 1.9042 1.7676 1.2711 1.2246 12.4648 3.1161 1.3776 2.8759 1.8558 1.9241 5.4993 2.8712 7.3306 10.0939 5.4766 4.9677 3.9221 27.3327 26.7780 1.3536 12.6850 0.9135 11.5768 49.2537 23.1277 191.3340 4.2822 4.6725 5.7696 1.9255 14.7648 9.2678 10.0002 5.9268 5.8947 11.7966 10.3682 3.4716 15.6908 6.2658 34.4122 62.4316 55.2892 85.1182 16.7721 14.4271 4.6098 149.3214 50.8697 0.4980 21.8634 50.9730 14.1583 200.1817 22.9744 3.9929 93.4454 5.5278 30.0810 36.0911 121.6279 9.5885 45.4965 97.8606 1.0509 12.4664 18.7523 11.6338 130.9106 11.8407 381.4647 28.6933 6.6445 59.3060 3.7952 8.4439 116.4518 43.0043 43.9625 20.9722 5.1876 8.7973 43.7120 11.1077 12.3898 23.7688 13.9376 15.0800 12.6442 32.2301 39.2557 45.6457 25.4236 58.6308 64.4707 447.5371 2.5825 94.2122 52.6771 37.3021 21.0753 698.2354 21.2205 8.0531 51.0347 37.5771 14.2759 19.9429 13.5153 2.4000 12.2153 24.5349 31.0795 10.4080 11.7374 6.5898 2.5984 15.3302 5.5164 2.0676 0.9807 104.7041 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Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 341.6638999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF79 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 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 703 A 678 A 678 1077 703 95 95 2314.2255259232 45 45 45 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 -0.0481751986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058146 0.000000 6.632779 6.095072 0.000000 5.337841 6.574653 2.273827 0.000000 4.517204 6.127675 2.229593 2.289377 0.000000 6.677739 1.404237 5.217092 5.509144 4.894389 0.000000 9.330544 3.611015 4.414689 5.904188 5.660496 3.881876 0.000000 2.748724 5.558416 4.389473 3.530809 2.503195 4.162016 6.587392 0.000000 4.550206 3.611606 5.430229 4.883870 4.268504 2.340001 5.831047 2.445748 0.000000 4.024225 4.176432 4.192847 3.696572 2.867338 2.788453 5.466103 1.391007 1.402695 0.000000 3.069077 6.501963 3.604938 2.844907 1.449247 5.142861 6.745138 1.520871 3.846161 2.545510 0.000000 1.769893 6.306993 5.759676 4.646233 3.801285 4.939898 7.827737 1.400585 2.780601 2.383582 2.542168 0.000000 4.018344 4.727660 6.579487 5.729655 5.126785 3.587944 7.221046 2.816808 1.399038 2.410689 4.337605 2.401569 0.000000 6.035944 2.246556 5.806886 5.600061 5.143587 1.284373 5.061191 3.798713 1.485808 2.506999 5.050181 4.266282 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6.868969 7.750692 6.551981 5.905219 5.684547 9.169876 3.416124 3.404098 3.858428 4.689393 2.147483 2.153138 4.660421 1.082895 5.035395 8.388997 7.982669 9.830806 8.283311 9.794101 9.036363 6.626717 10.845475 8.767942 4.940151 4.896316 4.869615 2.462176 0.000000 5.061471 5.949835 2.337299 3.156882 1.010571 4.776354 5.298560 2.989322 4.485009 3.148514 2.130462 4.283822 5.425585 5.218944 5.346341 6.699335 5.516999 5.857299 5.515540 5.953785 5.955714 6.162047 2.029138 5.793116 3.778746 2.623480 2.957209 2.375243 6.449667 6.323260 0.000000 6.596938 3.690137 7.444461 6.714544 6.737273 3.306724 6.761869 4.975340 2.720262 3.984228 6.372669 4.964337 2.772201 2.150341 4.044435 1.090146 5.548020 5.072306 7.525291 5.114932 7.277304 6.123455 6.822645 8.906114 7.987578 4.444093 6.758693 7.099852 2.334355 4.562885 7.026186 0.000000 7.865828 2.368628 7.318404 7.062743 7.052315 2.670363 5.607884 5.792406 3.450911 4.529472 7.036970 6.129291 4.049690 2.144117 5.411383 1.089914 4.305885 3.711190 6.470016 3.949987 6.304796 5.141130 7.011999 7.893682 7.733520 4.599561 7.552878 7.790763 3.768353 6.082695 7.172064 1.776893 0.000000 7.266557 3.063972 7.944140 7.654202 7.214898 2.981359 6.590882 5.544658 3.114812 4.442198 6.947963 5.586624 3.264004 2.143636 4.631214 1.095635 5.405478 4.477485 7.603336 5.369106 7.646062 6.614077 7.493339 8.916688 8.626298 4.812270 7.560082 7.510178 2.693228 5.138683 7.263335 1.769982 1.763095 0.000000 8.639250 2.081670 5.589901 6.757114 5.898365 2.512058 2.533212 6.028364 4.725680 4.786413 6.599898 7.016456 5.966084 3.761569 7.005780 4.630659 2.148262 1.093051 3.865373 3.390392 4.708027 4.516489 6.011094 4.769576 6.186872 4.107991 7.479214 7.082680 6.303557 7.971132 5.411613 5.621768 4.447282 4.872104 0.000000 9.838302 2.006315 6.746117 7.720926 7.275041 3.209524 2.953172 7.227668 5.536874 5.876508 7.938138 8.126263 6.704546 4.241066 7.917617 4.582055 2.152396 1.093904 4.157397 3.028745 4.714643 4.255845 7.173524 5.271289 7.052619 5.260428 8.713652 8.547395 6.829224 8.829683 6.928953 5.580933 4.009135 4.824694 1.777185 0.000000 8.730019 2.569798 5.659192 5.875793 6.334348 3.062709 3.369039 6.177586 4.624171 4.885080 6.888559 7.062807 5.785513 3.535519 6.912882 3.743148 2.154702 2.750641 3.829466 1.082546 3.392408 2.162336 5.807538 5.331051 5.612397 4.311763 7.326811 7.795202 6.013248 7.835474 6.430934 4.258280 3.037951 4.608149 3.736700 3.141402 0.000000 10.265664 6.081450 4.423230 5.446996 6.386079 6.152798 3.366908 7.718888 7.454409 6.866642 7.551444 8.989117 8.769851 6.952171 9.465922 7.722950 3.810581 5.322069 2.154112 3.388624 1.083420 2.158460 5.319936 2.752408 3.418729 5.889479 7.781670 8.416097 9.388510 10.505927 6.436442 8.135119 7.248700 8.626497 5.760083 5.774686 4.304050 0.000000 9.524065 4.915416 5.186871 5.362460 6.528187 5.087665 3.865373 7.044307 6.224732 6.027665 7.320822 8.088002 7.401016 5.554165 8.257654 5.950309 3.383239 4.684342 3.393267 2.153236 2.154778 1.084655 5.543859 4.684946 4.510395 5.286425 7.498101 8.321931 7.829577 9.212167 6.780037 6.203991 5.356183 6.933787 5.482203 5.098632 2.505624 2.496719 0.000000 10.936646 6.870095 4.507066 6.317548 6.588119 6.911347 3.348176 8.379482 8.391126 7.623947 7.965316 9.756002 9.769493 7.956704 10.387029 8.963520 4.468239 5.761218 2.160683 4.790154 2.650404 4.036752 5.770693 1.091471 3.784593 6.548180 8.366470 8.597970 10.474292 11.466763 6.314647 9.554263 8.594644 9.715698 5.789250 6.186529 5.862718 2.414192 4.738233 0.000000 9.856750 6.127750 3.692602 5.811187 5.484925 5.993583 2.737459 7.310773 7.436454 6.599958 6.876512 8.695133 8.804542 7.110075 9.365942 8.287492 3.995584 5.008135 2.143541 4.718018 3.229915 4.401791 4.977247 1.094662 3.567681 5.526703 7.446492 7.367409 9.553731 10.445934 5.002955 8.954701 8.084287 8.931819 4.737723 5.589768 5.769761 3.481387 5.308283 1.775227 0.000000 11.282235 6.272809 5.289906 7.245439 7.059140 6.527901 2.705839 8.630709 8.337829 7.730186 8.392938 9.976894 9.734028 7.718433 10.479297 8.689818 3.982995 4.960376 2.146247 4.738348 3.272808 4.445117 6.516611 1.094274 4.979159 6.664348 8.987215 8.931905 10.349416 11.556380 6.585246 9.445170 8.288561 9.283526 4.836440 5.204048 5.793694 3.544210 5.366199 1.774777 1.761570 0.000000 7.773233 6.084529 2.092069 2.653127 3.924219 5.503090 4.217009 5.473210 5.957791 5.006830 5.027229 6.749820 7.145102 6.031805 7.493227 7.091238 4.462785 5.737556 3.473080 4.085301 2.920659 3.296996 2.665767 4.003026 1.089746 4.132980 5.083732 5.922579 7.975706 8.510622 4.259944 7.297175 7.006712 8.046507 5.953193 6.596020 4.775511 2.850700 3.510921 3.908763 3.936430 5.082311 0.000000 7.878751 7.619382 2.091315 2.714691 3.906584 6.883998 5.558338 5.950552 7.040640 5.866317 5.060530 7.210154 8.120687 7.382927 8.198371 8.561066 6.028093 7.230275 4.746398 5.825239 4.429188 5.038378 2.685536 4.772410 1.091840 5.078816 4.944739 5.779493 9.061219 9.171720 4.266756 8.718575 8.603964 9.479124 7.261504 8.131802 6.537825 4.125293 5.231475 4.490033 4.428859 5.851100 1.787823 0.000000 8.615170 6.756395 2.023603 3.734577 4.252626 6.245605 4.090803 6.312700 6.973499 5.906741 5.617636 7.682584 8.228622 7.018424 8.541878 8.217619 4.833749 6.083194 3.189388 4.902760 3.215715 4.166376 3.244156 3.002999 1.087614 4.921476 5.831137 6.286338 9.104001 9.589281 4.240786 8.586989 8.134882 9.067046 6.052548 6.894571 5.808252 3.025738 4.663648 2.808850 2.667094 4.072218 1.786892 1.787529 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4187,-1.046,-.1238;1.4596,3.1317,-.5343;.9361,-2.9367,-.3111;-.6056,-2.8171,1.3559;-1.1657,-2.3975,-.8239;.3743,2.2425,-.5913;3.7596,.3868,-.9977;-2.726,-.5169,-.281;-1.8174,1.7298,.0483;-1.65,.3621,-.2145;-2.5351,-1.9983,-.5676;-4.0035,.0152,-.0653;-3.1098,2.2196,.2653;-.6417,2.6374,.0879;-4.2049,1.3624,.2048;-.6959,3.9222,.8651;3.1461,1.3578,-.3121;2.5964,2.5023,-1.1362;4.3058,-.6424,-.3253;3.0364,1.3489,1.0795;4.2466,-.7217,1.068;3.5995,.2868,1.7766;-.308,-2.7175,.1731;4.9613,-1.7133,-1.1524;1.9261,-3.3497,.6554;-.6492,-.0208,-.3629;-2.9121,-2.5833,.2735;-3.1319,-2.2783,-1.4385;-3.2794,3.2698,.468;-5.2067,1.7411,.3652;-.7767,-2.2474,-1.7444;-1.3851,3.8429,1.706;.2938,4.1872,1.237;-1.0365,4.7402,.2207;2.3488,2.1525,-2.1417;3.3389,3.3017,-1.2159;2.5214,2.152,1.591;4.6908,-1.5653,1.5827;3.5341,.2425,2.8584;5.4152,-2.4853,-.5285;4.2254,-2.1851,-1.8113;5.7371,-1.2808,-1.7916;2.0372,-2.5963,1.4349;1.648,-4.3084,1.0978;2.8514,-3.45,.0928; 0.2771628 0.1346097 0.0985503 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055080 -1548.45830055 1 1.542805862507e+03 -8.259784258358e+03 2.854341329806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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. PT457.300S 2022-05-14T03:20:50.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36166 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21619 -10.21584 -10.20208 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09538 -1.02288 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70995 -0.68679 -0.68496 -0.62993 -0.62190 -0.61313 -0.59797 -0.59006 -0.56055 -0.55268 -0.52740 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43246 -0.42665 -0.42244 -0.41963 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35794 -0.34337 -0.32422 -0.31266 -0.29807 -0.28999 -0.28826 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23636 -0.05453 -0.03501 -0.02384 -0.02073 0.00058 0.00357 0.01153 0.01514 0.01885 0.02062 0.02430 0.02946 0.03277 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06289 0.06676 0.06943 0.07014 0.07403 0.07880 0.07940 0.08129 0.08906 0.09257 0.09575 0.09929 0.09953 0.10466 0.10672 0.11250 0.11413 0.11677 0.11927 0.12241 0.12424 0.12686 0.12992 0.13284 0.13746 0.14080 0.14321 0.14818 0.15192 0.15328 0.15553 0.15811 0.16065 0.16393 0.16473 0.16883 0.16961 0.17311 0.17700 0.17909 0.18011 0.18295 0.18535 0.18631 0.19329 0.19420 0.19658 0.19902 0.20160 0.20485 0.20535 0.20910 0.21125 0.21361 0.21623 0.22171 0.22281 0.22506 0.22640 0.23071 0.23251 0.23346 0.23672 0.23974 0.24228 0.24350 0.24538 0.24868 0.25240 0.25314 0.25634 0.25881 0.26023 0.26497 0.26603 0.26965 0.27068 0.27586 0.27634 0.27907 0.28153 0.28545 0.28635 0.28998 0.29299 0.29408 0.29831 0.30076 0.30726 0.30887 0.31380 0.31447 0.31749 0.32116 0.32277 0.32497 0.32960 0.33222 0.33644 0.33904 0.34152 0.34688 0.35412 0.35768 0.35902 0.35961 0.36468 0.36887 0.37009 0.37839 0.38698 0.39209 0.39699 0.40138 0.41021 0.41338 0.41631 0.42213 0.42530 0.43221 0.44000 0.44716 0.44799 0.45829 0.46270 0.46892 0.47722 0.47949 0.48289 0.48780 0.49648 0.50274 0.51246 0.51621 0.52743 0.53088 0.53458 0.54126 0.54324 0.54998 0.55741 0.55845 0.56175 0.56515 0.57680 0.57861 0.58383 0.58875 0.59242 0.59632 0.60419 0.60861 0.61653 0.62101 0.62158 0.62488 0.63410 0.63521 0.64345 0.64489 0.65205 0.65578 0.66134 0.66647 0.67151 0.67407 0.67765 0.68109 0.69310 0.69462 0.70137 0.70299 0.70690 0.71158 0.71771 0.71843 0.72346 0.73233 0.73521 0.74064 0.74597 0.74725 0.75314 0.75684 0.75917 0.76763 0.77051 0.77142 0.77796 0.78443 0.78597 0.79620 0.80274 0.80603 0.82312 0.82869 0.84373 0.84619 0.85523 0.86025 0.86395 0.87054 0.87511 0.87711 0.88512 0.89403 0.89909 0.90004 0.90591 0.91066 0.91685 0.91907 0.92568 0.92839 0.93340 0.94288 0.95040 0.95843 0.96019 0.96794 0.97258 0.97608 0.98995 0.99569 1.00698 1.00964 1.01285 1.03214 1.03463 1.04276 1.04878 1.05912 1.06474 1.06890 1.08182 1.08987 1.09129 1.09585 1.10349 1.12333 1.12908 1.14205 1.15599 1.16373 1.17334 1.17761 1.17980 1.19169 1.19422 1.21120 1.22447 1.23375 1.24056 1.25284 1.26583 1.27520 1.28235 1.28792 1.29173 1.30488 1.30674 1.31211 1.32969 1.33995 1.34774 1.35002 1.37051 1.39290 1.40332 1.41198 1.41274 1.43272 1.43992 1.45044 1.45346 1.46282 1.46765 1.47224 1.47839 1.49686 1.49998 1.51495 1.52719 1.53319 1.54004 1.54818 1.55226 1.55748 1.56522 1.56919 1.57767 1.57859 1.58680 1.59676 1.60302 1.60969 1.61573 1.61919 1.62979 1.63448 1.64464 1.64736 1.65041 1.66253 1.67300 1.68684 1.69713 1.70210 1.70870 1.71430 1.71843 1.72217 1.72691 1.73007 1.73473 1.74806 1.75355 1.75945 1.76522 1.77729 1.78176 1.78512 1.79447 1.80452 1.81126 1.83608 1.84651 1.85631 1.86335 1.86932 1.87315 1.87759 1.88297 1.88761 1.89861 1.90778 1.91215 1.91919 1.92490 1.92902 1.93983 1.95197 1.95791 1.97200 1.97942 1.98504 1.99423 2.00255 2.02328 2.02498 2.03761 2.05329 2.06514 2.06757 2.07531 2.09002 2.10630 2.11168 2.11830 2.12407 2.14072 2.15185 2.16323 2.16896 2.17985 2.19325 2.19838 2.20403 2.21578 2.22137 2.23826 2.24596 2.24923 2.27417 2.29395 2.30563 2.31948 2.33243 2.34155 2.36317 2.38496 2.39507 2.40421 2.42530 2.43462 2.43786 2.45151 2.45811 2.47188 2.47562 2.48735 2.49263 2.50784 2.51756 2.52309 2.53897 2.54130 2.54725 2.55356 2.56846 2.57073 2.57707 2.58836 2.59223 2.59985 2.61052 2.61344 2.63267 2.64091 2.64328 2.65518 2.66101 2.67203 2.68076 2.68489 2.69458 2.70032 2.71216 2.72261 2.73985 2.74617 2.74972 2.76238 2.76482 2.77524 2.77792 2.78947 2.80027 2.80110 2.80674 2.82275 2.83450 2.84476 2.84908 2.85055 2.85608 2.87399 2.88393 2.89178 2.91706 2.91951 2.92777 2.93469 2.94498 2.95324 2.96363 2.96993 2.97597 2.99808 3.01107 3.01973 3.02900 3.04328 3.05571 3.06791 3.07072 3.07677 3.08243 3.10684 3.10772 3.13394 3.15568 3.16818 3.18178 3.19721 3.22447 3.23292 3.23909 3.26697 3.30100 3.33973 3.35801 3.36822 3.37205 3.39614 3.41717 3.44447 3.45466 3.49110 3.51964 3.55234 3.56433 3.58204 3.60277 3.63582 3.66277 3.69852 3.79940 3.80319 3.80370 3.82302 3.82722 3.83862 3.84277 3.84818 3.85714 3.89512 3.91318 3.94934 3.97250 3.98584 3.98806 4.01819 4.04446 4.06237 4.07831 4.10502 4.13750 4.19548 4.20604 4.27249 4.28611 4.33679 4.45904 4.49537 4.50773 4.74627 4.82569 4.85045 4.96549 5.06628 5.09948 5.11297 5.23257 5.27061 5.41760 5.48294 5.71113 5.74393 5.87508 9.79850 23.54181 23.70550 23.83848 23.87026 23.88942 23.89652 23.91367 23.92150 23.93129 23.95564 23.97431 23.98484 24.01633 24.03950 24.08481 24.09487 24.15795 24.16574 25.85085 26.19579 26.66860 35.57826 35.61257 35.69240 49.91210 49.94522 50.02793 215.79419 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 43 44 45 Cl O O O N N N 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 H H 0.410060 0.089121 -0.141190 -0.417962 -0.350254 -0.230138 -0.023731 0.064992 0.657964 -0.317818 -0.568366 0.416034 -0.651790 -0.187128 -0.460783 -0.706572 -0.292330 -0.093453 0.006590 0.150768 -0.054392 -0.519550 0.041311 -0.427367 -0.211635 0.189801 0.224395 0.208490 0.174738 0.177569 0.327853 0.181367 0.182607 0.201343 0.192935 0.208574 0.163558 0.160650 0.165222 0.158650 0.186251 0.171102 0.181124 0.177791 0.183598 -0.00000 1.8128 1.5421 0.3221 2.4017 -146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409 1.1116 6.5307 -7.6424 -18.6510 11.5813 12.5409 52.1885 16.1465 -2.1694 6.4118 -15.4060 27.6271 12.3939 0.9534 -4.3132 -27.8348 -9277.9110 -4100.1167 -767.7945 -299.7691 24.5501 -142.9639 55.1055 71.3185 39.3352 -2000.3640 -1674.6308 -855.8739 4.6313 15.4191 9.7665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-14T00:00:00.000 0 Wavefunction pyribencarb CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=3.636e-09 Dipole=0.7493511,-0.5661817,-0.1036101 Quadrupole=-1.5994721,7.9906497,-6.3911776,12.9141324,-10.4148827,7.2632398 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4235976452 0.6793519678 0.2251042231 0 1.7352179735 -2.9863738812 0.722635267 0 0.7886353251 2.9967272608 0.0470683736 0 -0.7887606658 2.6423333375 -1.5518424699 0 -1.2552703208 2.3617847046 0.6718728472 0 0.593349214 -2.1694306855 0.7475843488 0 3.8531138078 -0.0665903719 0.8923685794 0 -2.6973933132 0.3444220227 0.3305333137 0 -1.6460846447 -1.8560879207 0.1456236546 0 -1.5657831986 -0.4637495953 0.2956225703 0 -2.6007610251 1.8533344684 0.4945283308 0 -3.9408958922 -0.2868371552 0.2007224252 0 -2.9074039805 -2.4464065072 0.0118145576 0 -0.4122941705 -2.6839169564 0.1363562871 0 -4.0567581862 -1.6617374656 0.0431047571 0 -0.4002804162 -4.0274069533 -0.5364454268 0 3.288363416 -1.1277631948 0.3056695193 0 2.842942209 -2.2368701572 1.2345672468 0 4.307346794 0.9396710735 0.1237211758 0 3.1380861718 -1.2372624477 -1.0777744945 0 4.2025529909 0.9034767199 -1.2686228447 0 3.6062083658 -0.1991610004 -1.8742045345 0 -0.4508477087 2.6574283645 -0.3757235838 0 4.9112294498 2.1143092084 0.8422444449 0 1.7193893538 3.3961159166 -0.9820035059 0 -0.5898575983 -0.0045540854 0.3793620196 0 -3.0414138292 2.3430808754 -0.3760998889 0 -3.1900232406 2.1616861935 1.3609858187 0 -3.0100089245 -3.5183568583 -0.1027993988 0 -5.0343053573 -2.1176237165 -0.0529729432 0 -0.830366095 2.3117841512 1.5874110894 0 -1.1174210488 -4.0613254804 -1.3567973462 0 0.5941196877 -4.2548508167 -0.9203067383 0 -0.6649861064 -4.812142117 0.1808675173 0 2.6009497267 -1.8251560616 2.217771537 0 3.6407340121 -2.976271251 1.3504946871 0 2.664991967 -2.1110399417 -1.5074259303 0 4.5724652838 1.7309042935 -1.862194253 0 3.5066796387 -0.2457710196 -2.9532769392 0 5.2926359211 2.8625078317 0.1450804619 0 4.1639971274 2.5872667422 1.4874102947 0 5.7331283896 1.7866698466 1.4861151632 0 1.8595223924 2.5919477723 -1.7039616262 0 1.3632845897 4.2958571804 -1.4877403114 0 2.6515416169 3.6021372647 -0.4608979428 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4236,.6794,.2251;1.7352,-2.9864,.7226;.7886,2.9967,.0471;-.7888,2.6423,-1.5518;-1.2553,2.3618,.6719;.5933,-2.1694,.7476;3.8531,-.0666,.8924;-2.6974,.3444,.3305;-1.6461,-1.8561,.1456;-1.5658,-.4637,.2956;-2.6008,1.8533,.4945;-3.9409,-.2868,.2007;-2.9074,-2.4464,.0118;-.4123,-2.6839,.1364;-4.0568,-1.6617,.0431;-.4003,-4.0274,-.5364;3.2884,-1.1278,.3057;2.8429,-2.2369,1.2346;4.3073,.9397,.1237;3.1381,-1.2373,-1.0778;4.2026,.9035,-1.2686;3.6062,-.1992,-1.8742;-.4508,2.6574,-.3757;4.9112,2.1143,.8422;1.7194,3.3961,-.982;-.5899,-.0046,.3794;-3.0414,2.3431,-.3761;-3.19,2.1617,1.361;-3.01,-3.5184,-.1028;-5.0343,-2.1176,-.053;-.8304,2.3118,1.5874;-1.1174,-4.0613,-1.3568;.5941,-4.2549,-.9203;-.665,-4.8121,.1809;2.601,-1.8252,2.2178;3.6407,-2.9763,1.3505;2.665,-2.111,-1.5074;4.5725,1.7309,-1.8622;3.5067,-.2458,-2.9533;5.2926,2.8625,.1451;4.164,2.5873,1.4874;5.7331,1.7867,1.4861;1.8595,2.5919,-1.704;1.3633,4.2959,-1.4877;2.6515,3.6021,-.4609; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF79 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 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 703 A 678 A 678 1077 703 95 95 2314.2255259232 45 45 45 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 -0.0481751986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058146 0.000000 6.632779 6.095072 0.000000 5.337841 6.574653 2.273827 0.000000 4.517204 6.127675 2.229593 2.289377 0.000000 6.677739 1.404237 5.217092 5.509144 4.894389 0.000000 9.330544 3.611015 4.414689 5.904188 5.660496 3.881876 0.000000 2.748724 5.558416 4.389473 3.530809 2.503195 4.162016 6.587392 0.000000 4.550206 3.611606 5.430229 4.883870 4.268504 2.340001 5.831047 2.445748 0.000000 4.024225 4.176432 4.192847 3.696572 2.867338 2.788453 5.466103 1.391007 1.402695 0.000000 3.069077 6.501963 3.604938 2.844907 1.449247 5.142861 6.745138 1.520871 3.846161 2.545510 0.000000 1.769893 6.306993 5.759676 4.646233 3.801285 4.939898 7.827737 1.400585 2.780601 2.383582 2.542168 0.000000 4.018344 4.727660 6.579487 5.729655 5.126785 3.587944 7.221046 2.816808 1.399038 2.410689 4.337605 2.401569 0.000000 6.035944 2.246556 5.806886 5.600061 5.143587 1.284373 5.061191 3.798713 1.485808 2.506999 5.050181 4.266282 2.509481 0.000000 2.716997 5.980252 6.721544 5.634598 4.942916 4.730491 8.113681 2.440320 2.420667 2.775589 3.831376 1.388747 1.392013 3.786247 0.000000 6.925840 2.688752 7.147900 6.757765 6.558415 2.467409 5.985060 5.014107 2.594585 3.840623 6.363029 5.203003 3.014269 1.502588 4.393416 0.000000 8.897776 2.457754 4.829797 5.855503 5.740702 2.922920 1.337627 6.164189 4.990476 4.899363 6.603363 7.278761 6.341349 4.018103 7.369184 4.766884 0.000000 8.823777 1.432090 5.746379 6.690289 6.185434 2.302687 2.418194 6.178646 4.634885 4.843804 6.849185 7.133858 5.882645 3.464460 7.025399 4.106215 1.513727 0.000000 9.734954 4.731635 4.076602 5.628222 5.767633 4.883595 1.345254 7.033028 6.577241 6.040927 6.978125 8.339290 7.970613 5.950257 8.759685 6.875277 2.312081 3.669996 0.000000 8.869799 2.875570 4.971102 5.540409 5.942726 3.267500 2.400667 6.207888 4.976740 4.960940 6.705095 7.256022 6.260766 4.021458 7.293993 4.538500 1.395883 2.536385 2.747690 0.000000 9.743933 5.018345 4.215160 5.293113 5.973276 5.151136 2.394373 7.104865 6.619808 6.131058 7.091968 8.360119 7.963211 6.011670 8.747410 6.784967 2.727650 4.239844 1.396751 2.398390 0.000000 9.312158 4.244142 4.673725 5.243449 6.055983 4.453432 2.780731 6.700130 5.866148 5.614949 6.953424 7.827630 7.143831 5.134660 8.033446 5.700616 2.390644 3.794640 2.404213 1.389638 1.392180 0.000000 5.385353 6.151242 1.352847 1.223793 1.353499 5.064656 5.249040 3.300873 4.698109 3.381647 2.454798 4.602328 5.677498 5.365974 5.642092 6.686958 5.364110 6.115247 5.083360 5.342466 5.052500 5.183170 0.000000 10.452206 6.009852 4.290309 6.204865 6.173815 6.083048 2.424550 7.828505 7.697253 6.992630 7.524561 9.194410 9.089597 7.201469 9.763296 8.236116 3.665057 4.833683 1.503571 4.250123 2.534581 3.799252 5.525423 0.000000 7.736936 6.606226 1.443885 2.680246 3.557211 5.935887 4.478436 5.526623 6.339054 5.227165 4.819131 6.855787 7.518641 6.539236 7.745748 7.733060 4.958353 6.156792 3.735542 4.846655 3.530085 4.157178 2.371321 3.893424 0.000000 4.884318 3.796717 3.319390 3.282549 2.475459 2.494445 4.472921 2.136791 2.144394 1.081806 2.740209 3.367648 3.386555 2.696213 3.857295 4.130132 4.038270 4.183148 4.993949 4.188124 5.148551 4.766907 2.770492 5.913189 4.330184 0.000000 2.967194 7.240616 3.908401 2.558587 2.070967 5.902282 7.412829 2.147631 4.455576 3.241449 1.091797 2.838708 4.807039 5.696103 4.152737 6.898146 7.251045 7.628620 7.498244 7.176171 7.439362 7.273114 2.609568 8.048679 4.913374 3.477390 0.000000 2.911425 7.153182 4.272399 3.805477 2.063537 5.783489 7.402067 2.146384 4.472512 3.265895 1.092273 2.811634 4.809850 5.717986 4.136014 7.048956 7.341911 7.467259 7.696408 7.585867 7.946579 7.888525 3.281006 8.117982 5.578149 3.523783 1.752842 0.000000 4.853214 4.845774 7.543108 6.707293 6.185086 3.940424 7.746451 3.899560 2.164519 3.402228 5.420272 3.376595 1.082932 2.738906 2.136354 2.694042 6.749169 6.139039 8.571407 6.629709 8.540071 7.611128 6.690599 9.765554 8.423191 4.293765 5.867890 5.868387 0.000000 2.837596 6.868969 7.750692 6.551981 5.905219 5.684547 9.169876 3.416124 3.404098 3.858428 4.689393 2.147483 2.153138 4.660421 1.082895 5.035395 8.388997 7.982669 9.830806 8.283311 9.794101 9.036363 6.626717 10.845475 8.767942 4.940151 4.896316 4.869615 2.462176 0.000000 5.061471 5.949835 2.337299 3.156882 1.010571 4.776354 5.298560 2.989322 4.485009 3.148514 2.130462 4.283822 5.425585 5.218944 5.346341 6.699335 5.516999 5.857299 5.515540 5.953785 5.955714 6.162047 2.029138 5.793116 3.778746 2.623480 2.957209 2.375243 6.449667 6.323260 0.000000 6.596938 3.690137 7.444461 6.714544 6.737273 3.306724 6.761869 4.975340 2.720262 3.984228 6.372669 4.964337 2.772201 2.150341 4.044435 1.090146 5.548020 5.072306 7.525291 5.114932 7.277304 6.123455 6.822645 8.906114 7.987578 4.444093 6.758693 7.099852 2.334355 4.562885 7.026186 0.000000 7.865828 2.368628 7.318404 7.062743 7.052315 2.670363 5.607884 5.792406 3.450911 4.529472 7.036970 6.129291 4.049690 2.144117 5.411383 1.089914 4.305885 3.711190 6.470016 3.949987 6.304796 5.141130 7.011999 7.893682 7.733520 4.599561 7.552878 7.790763 3.768353 6.082695 7.172064 1.776893 0.000000 7.266557 3.063972 7.944140 7.654202 7.214898 2.981359 6.590882 5.544658 3.114812 4.442198 6.947963 5.586624 3.264004 2.143636 4.631214 1.095635 5.405478 4.477485 7.603336 5.369106 7.646062 6.614077 7.493339 8.916688 8.626298 4.812270 7.560082 7.510178 2.693228 5.138683 7.263335 1.769982 1.763095 0.000000 8.639250 2.081670 5.589901 6.757114 5.898365 2.512058 2.533212 6.028364 4.725680 4.786413 6.599898 7.016456 5.966084 3.761569 7.005780 4.630659 2.148262 1.093051 3.865373 3.390392 4.708027 4.516489 6.011094 4.769576 6.186872 4.107991 7.479214 7.082680 6.303557 7.971132 5.411613 5.621768 4.447282 4.872104 0.000000 9.838302 2.006315 6.746117 7.720926 7.275041 3.209524 2.953172 7.227668 5.536874 5.876508 7.938138 8.126263 6.704546 4.241066 7.917617 4.582055 2.152396 1.093904 4.157397 3.028745 4.714643 4.255845 7.173524 5.271289 7.052619 5.260428 8.713652 8.547395 6.829224 8.829683 6.928953 5.580933 4.009135 4.824694 1.777185 0.000000 8.730019 2.569798 5.659192 5.875793 6.334348 3.062709 3.369039 6.177586 4.624171 4.885080 6.888559 7.062807 5.785513 3.535519 6.912882 3.743148 2.154702 2.750641 3.829466 1.082546 3.392408 2.162336 5.807538 5.331051 5.612397 4.311763 7.326811 7.795202 6.013248 7.835474 6.430934 4.258280 3.037951 4.608149 3.736700 3.141402 0.000000 10.265664 6.081450 4.423230 5.446996 6.386079 6.152798 3.366908 7.718888 7.454409 6.866642 7.551444 8.989117 8.769851 6.952171 9.465922 7.722950 3.810581 5.322069 2.154112 3.388624 1.083420 2.158460 5.319936 2.752408 3.418729 5.889479 7.781670 8.416097 9.388510 10.505927 6.436442 8.135119 7.248700 8.626497 5.760083 5.774686 4.304050 0.000000 9.524065 4.915416 5.186871 5.362460 6.528187 5.087665 3.865373 7.044307 6.224732 6.027665 7.320822 8.088002 7.401016 5.554165 8.257654 5.950309 3.383239 4.684342 3.393267 2.153236 2.154778 1.084655 5.543859 4.684946 4.510395 5.286425 7.498101 8.321931 7.829577 9.212167 6.780037 6.203991 5.356183 6.933787 5.482203 5.098632 2.505624 2.496719 0.000000 10.936646 6.870095 4.507066 6.317548 6.588119 6.911347 3.348176 8.379482 8.391126 7.623947 7.965316 9.756002 9.769493 7.956704 10.387029 8.963520 4.468239 5.761218 2.160683 4.790154 2.650404 4.036752 5.770693 1.091471 3.784593 6.548180 8.366470 8.597970 10.474292 11.466763 6.314647 9.554263 8.594644 9.715698 5.789250 6.186529 5.862718 2.414192 4.738233 0.000000 9.856750 6.127750 3.692602 5.811187 5.484925 5.993583 2.737459 7.310773 7.436454 6.599958 6.876512 8.695133 8.804542 7.110075 9.365942 8.287492 3.995584 5.008135 2.143541 4.718018 3.229915 4.401791 4.977247 1.094662 3.567681 5.526703 7.446492 7.367409 9.553731 10.445934 5.002955 8.954701 8.084287 8.931819 4.737723 5.589768 5.769761 3.481387 5.308283 1.775227 0.000000 11.282235 6.272809 5.289906 7.245439 7.059140 6.527901 2.705839 8.630709 8.337829 7.730186 8.392938 9.976894 9.734028 7.718433 10.479297 8.689818 3.982995 4.960376 2.146247 4.738348 3.272808 4.445117 6.516611 1.094274 4.979159 6.664348 8.987215 8.931905 10.349416 11.556380 6.585246 9.445170 8.288561 9.283526 4.836440 5.204048 5.793694 3.544210 5.366199 1.774777 1.761570 0.000000 7.773233 6.084529 2.092069 2.653127 3.924219 5.503090 4.217009 5.473210 5.957791 5.006830 5.027229 6.749820 7.145102 6.031805 7.493227 7.091238 4.462785 5.737556 3.473080 4.085301 2.920659 3.296996 2.665767 4.003026 1.089746 4.132980 5.083732 5.922579 7.975706 8.510622 4.259944 7.297175 7.006712 8.046507 5.953193 6.596020 4.775511 2.850700 3.510921 3.908763 3.936430 5.082311 0.000000 7.878751 7.619382 2.091315 2.714691 3.906584 6.883998 5.558338 5.950552 7.040640 5.866317 5.060530 7.210154 8.120687 7.382927 8.198371 8.561066 6.028093 7.230275 4.746398 5.825239 4.429188 5.038378 2.685536 4.772410 1.091840 5.078816 4.944739 5.779493 9.061219 9.171720 4.266756 8.718575 8.603964 9.479124 7.261504 8.131802 6.537825 4.125293 5.231475 4.490033 4.428859 5.851100 1.787823 0.000000 8.615170 6.756395 2.023603 3.734577 4.252626 6.245605 4.090803 6.312700 6.973499 5.906741 5.617636 7.682584 8.228622 7.018424 8.541878 8.217619 4.833749 6.083194 3.189388 4.902760 3.215715 4.166376 3.244156 3.002999 1.087614 4.921476 5.831137 6.286338 9.104001 9.589281 4.240786 8.586989 8.134882 9.067046 6.052548 6.894571 5.808252 3.025738 4.663648 2.808850 2.667094 4.072218 1.786892 1.787529 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4187,-1.046,-.1238;1.4596,3.1317,-.5343;.9361,-2.9367,-.3111;-.6056,-2.8171,1.3559;-1.1657,-2.3975,-.8239;.3743,2.2425,-.5913;3.7596,.3868,-.9977;-2.726,-.5169,-.281;-1.8174,1.7298,.0483;-1.65,.3621,-.2145;-2.5351,-1.9983,-.5676;-4.0035,.0152,-.0653;-3.1098,2.2196,.2653;-.6417,2.6374,.0879;-4.2049,1.3624,.2048;-.6959,3.9222,.8651;3.1461,1.3578,-.3121;2.5964,2.5023,-1.1362;4.3058,-.6424,-.3253;3.0364,1.3489,1.0795;4.2466,-.7217,1.068;3.5995,.2868,1.7766;-.308,-2.7175,.1731;4.9613,-1.7133,-1.1524;1.9261,-3.3497,.6554;-.6492,-.0208,-.3629;-2.9121,-2.5833,.2735;-3.1319,-2.2783,-1.4385;-3.2794,3.2698,.468;-5.2067,1.7411,.3652;-.7767,-2.2474,-1.7444;-1.3851,3.8429,1.706;.2938,4.1872,1.237;-1.0365,4.7402,.2207;2.3488,2.1525,-2.1417;3.3389,3.3017,-1.2159;2.5214,2.152,1.591;4.6908,-1.5653,1.5827;3.5341,.2425,2.8584;5.4152,-2.4853,-.5285;4.2254,-2.1851,-1.8113;5.7371,-1.2808,-1.7916;2.0372,-2.5963,1.4349;1.648,-4.3084,1.0978;2.8514,-3.45,.0928; 0.2771628 0.1346097 0.0985503 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= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830055080 -1548.45830055 1 1.542805862507e+03 -8.259784258358e+03 2.854341329806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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 4.4966 275.73 0.4630 0.000 95 96 0.68796 -1548.29305406 2 Singlet-A 4.7412 261.50 0.0066 0.000 93 96 0.48902 94 96 0.19473 95 98 0.42985 3 Singlet-A 4.8261 256.90 0.0220 0.000 89 96 -0.10396 92 97 -0.13852 93 96 -0.13462 94 96 0.60880 95 97 0.18937 95 98 -0.12830 4 Singlet-A 4.8438 255.96 0.0756 0.000 92 96 0.15704 92 97 -0.32360 94 96 -0.22844 95 97 0.53764 5 Singlet-A 5.0073 247.61 0.0006 0.000 90 97 0.10142 92 96 -0.36312 92 97 0.43125 95 97 0.38435 6 Singlet-A 5.1736 239.65 0.0245 0.000 88 96 -0.16554 88 99 0.11878 89 96 0.37421 90 96 -0.25452 91 96 -0.14575 92 96 -0.22186 92 97 -0.19925 94 97 -0.31793 7 Singlet-A 5.1922 238.79 0.0230 0.000 89 96 0.14514 92 96 -0.10378 92 99 -0.23400 94 96 0.10724 94 97 0.30823 95 98 0.12730 95 99 0.49268 8 Singlet-A 5.2185 237.59 0.0681 0.000 88 99 -0.16039 89 96 0.16758 92 99 0.20666 94 96 0.10417 94 97 0.46382 95 99 -0.35925 9 Singlet-A 5.2476 236.27 0.0097 0.000 91 96 0.64655 93 96 -0.20026 95 98 0.13135 10 Singlet-A 5.3146 233.29 0.0193 0.000 89 96 0.16791 90 96 -0.22700 92 96 0.47922 92 97 0.31079 93 96 -0.20373 95 98 0.13249 PT22815S 2022-05-14T04:08:27.000 -101.56040 -19.17250 -19.16847 -19.10680 -14.36166 -14.34475 -14.31080 -10.32723 -10.24340 -10.22567 -10.22267 -10.21876 -10.21656 -10.21619 -10.21584 -10.20208 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23940 -7.23007 -7.22960 -1.11501 -1.09538 -1.02288 -0.95065 -0.94249 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78748 -0.75498 -0.73986 -0.72415 -0.70995 -0.68679 -0.68496 -0.62993 -0.62190 -0.61313 -0.59797 -0.59006 -0.56055 -0.55268 -0.52740 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43246 -0.42665 -0.42244 -0.41963 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35794 -0.34337 -0.32422 -0.31266 -0.29807 -0.28999 -0.28826 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23636 -0.05453 -0.03501 -0.02384 -0.02073 0.00058 0.00357 0.01153 0.01514 0.01885 0.02062 0.02430 0.02946 0.03277 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06289 0.06676 0.06943 0.07014 0.07403 0.07880 0.07940 0.08129 0.08906 0.09257 0.09575 0.09929 0.09953 0.10466 0.10672 0.11250 0.11413 0.11677 0.11927 0.12241 0.12424 0.12686 0.12992 0.13284 0.13746 0.14080 0.14321 0.14818 0.15192 0.15328 0.15553 0.15811 0.16065 0.16393 0.16473 0.16883 0.16961 0.17311 0.17700 0.17909 0.18011 0.18295 0.18535 0.18631 0.19329 0.19420 0.19658 0.19902 0.20160 0.20485 0.20535 0.20910 0.21125 0.21361 0.21623 0.22171 0.22281 0.22506 0.22640 0.23071 0.23251 0.23346 0.23672 0.23974 0.24228 0.24350 0.24538 0.24868 0.25240 0.25314 0.25634 0.25881 0.26023 0.26497 0.26603 0.26965 0.27068 0.27586 0.27634 0.27907 0.28153 0.28545 0.28635 0.28998 0.29299 0.29408 0.29831 0.30076 0.30726 0.30887 0.31380 0.31447 0.31749 0.32116 0.32277 0.32497 0.32960 0.33222 0.33644 0.33904 0.34152 0.34688 0.35412 0.35768 0.35902 0.35961 0.36468 0.36887 0.37009 0.37839 0.38698 0.39209 0.39699 0.40138 0.41021 0.41338 0.41631 0.42213 0.42530 0.43221 0.44000 0.44716 0.44799 0.45829 0.46270 0.46892 0.47722 0.47949 0.48289 0.48780 0.49648 0.50274 0.51246 0.51621 0.52743 0.53088 0.53458 0.54126 0.54324 0.54998 0.55741 0.55845 0.56175 0.56515 0.57680 0.57861 0.58383 0.58875 0.59242 0.59632 0.60419 0.60861 0.61653 0.62101 0.62158 0.62488 0.63410 0.63521 0.64345 0.64489 0.65205 0.65578 0.66134 0.66647 0.67151 0.67407 0.67765 0.68109 0.69310 0.69462 0.70137 0.70299 0.70690 0.71158 0.71771 0.71843 0.72346 0.73233 0.73521 0.74064 0.74597 0.74725 0.75314 0.75684 0.75917 0.76763 0.77051 0.77142 0.77796 0.78443 0.78597 0.79620 0.80274 0.80603 0.82312 0.82869 0.84373 0.84619 0.85523 0.86025 0.86395 0.87054 0.87511 0.87711 0.88512 0.89403 0.89909 0.90004 0.90591 0.91066 0.91685 0.91907 0.92568 0.92839 0.93340 0.94288 0.95040 0.95843 0.96019 0.96794 0.97258 0.97608 0.98995 0.99569 1.00698 1.00964 1.01285 1.03214 1.03463 1.04276 1.04878 1.05912 1.06474 1.06890 1.08182 1.08987 1.09129 1.09585 1.10349 1.12333 1.12908 1.14205 1.15599 1.16373 1.17334 1.17761 1.17980 1.19169 1.19422 1.21120 1.22447 1.23375 1.24056 1.25284 1.26583 1.27520 1.28235 1.28792 1.29173 1.30488 1.30674 1.31211 1.32969 1.33995 1.34774 1.35002 1.37051 1.39290 1.40332 1.41198 1.41274 1.43272 1.43992 1.45044 1.45346 1.46282 1.46765 1.47224 1.47839 1.49686 1.49998 1.51495 1.52719 1.53319 1.54004 1.54818 1.55226 1.55748 1.56522 1.56919 1.57767 1.57859 1.58680 1.59676 1.60302 1.60969 1.61573 1.61919 1.62979 1.63448 1.64464 1.64736 1.65041 1.66253 1.67300 1.68684 1.69713 1.70210 1.70870 1.71430 1.71843 1.72217 1.72691 1.73007 1.73473 1.74806 1.75355 1.75945 1.76522 1.77729 1.78176 1.78512 1.79447 1.80452 1.81126 1.83608 1.84651 1.85631 1.86335 1.86932 1.87315 1.87759 1.88297 1.88761 1.89861 1.90778 1.91215 1.91919 1.92490 1.92902 1.93983 1.95197 1.95791 1.97200 1.97942 1.98504 1.99423 2.00255 2.02328 2.02498 2.03761 2.05329 2.06514 2.06757 2.07531 2.09002 2.10630 2.11168 2.11830 2.12407 2.14072 2.15185 2.16323 2.16896 2.17985 2.19325 2.19838 2.20403 2.21578 2.22137 2.23826 2.24596 2.24923 2.27417 2.29395 2.30563 2.31948 2.33243 2.34155 2.36317 2.38496 2.39507 2.40421 2.42530 2.43462 2.43786 2.45151 2.45811 2.47188 2.47562 2.48735 2.49263 2.50784 2.51756 2.52309 2.53897 2.54130 2.54725 2.55356 2.56846 2.57073 2.57707 2.58836 2.59223 2.59985 2.61052 2.61344 2.63267 2.64091 2.64328 2.65518 2.66101 2.67203 2.68076 2.68489 2.69458 2.70032 2.71216 2.72261 2.73985 2.74617 2.74972 2.76238 2.76482 2.77524 2.77792 2.78947 2.80027 2.80110 2.80674 2.82275 2.83450 2.84476 2.84908 2.85055 2.85608 2.87399 2.88393 2.89178 2.91706 2.91951 2.92777 2.93469 2.94498 2.95324 2.96363 2.96993 2.97597 2.99808 3.01107 3.01973 3.02900 3.04328 3.05571 3.06791 3.07072 3.07677 3.08243 3.10684 3.10772 3.13394 3.15568 3.16818 3.18178 3.19721 3.22447 3.23292 3.23909 3.26697 3.30100 3.33973 3.35801 3.36822 3.37205 3.39614 3.41717 3.44447 3.45466 3.49110 3.51964 3.55234 3.56433 3.58204 3.60277 3.63582 3.66277 3.69852 3.79940 3.80319 3.80370 3.82302 3.82722 3.83862 3.84277 3.84818 3.85714 3.89512 3.91318 3.94934 3.97250 3.98584 3.98806 4.01819 4.04446 4.06237 4.07831 4.10502 4.13750 4.19548 4.20604 4.27249 4.28611 4.33679 4.45904 4.49537 4.50773 4.74627 4.82569 4.85045 4.96549 5.06628 5.09948 5.11297 5.23257 5.27061 5.41760 5.48294 5.71113 5.74393 5.87508 9.79850 23.54181 23.70550 23.83848 23.87026 23.88942 23.89652 23.91367 23.92150 23.93129 23.95564 23.97431 23.98484 24.01633 24.03950 24.08481 24.09487 24.15795 24.16574 25.85085 26.19579 26.66860 35.57826 35.61257 35.69240 49.91210 49.94522 50.02793 215.79419 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 43 44 45 Cl O O O N N N 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 H H 0.410060 0.089121 -0.141190 -0.417962 -0.350254 -0.230138 -0.023731 0.064992 0.657964 -0.317818 -0.568366 0.416034 -0.651789 -0.187128 -0.460783 -0.706572 -0.292330 -0.093453 0.006590 0.150768 -0.054392 -0.519550 0.041311 -0.427367 -0.211635 0.189801 0.224395 0.208490 0.174738 0.177569 0.327853 0.181367 0.182607 0.201343 0.192935 0.208574 0.163558 0.160650 0.165222 0.158650 0.186251 0.171102 0.181124 0.177791 0.183598 -0.00000 1.8128 1.5421 0.3221 2.4017 -146.5038 -141.0847 -155.2579 -18.6510 11.5813 12.5409 1.1116 6.5307 -7.6424 -18.6510 11.5813 12.5409 52.1885 16.1465 -2.1694 6.4118 -15.4060 27.6271 12.3939 0.9534 -4.3132 -27.8348 -9277.9110 -4100.1167 -767.7945 -299.7691 24.5501 -142.9639 55.1055 71.3185 39.3352 -2000.3640 -1674.6308 -855.8739 4.6313 15.4191 9.7665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-14T00:00:00.000 0 Electronic spectrum pyribencarb CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=3.385e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4235976452 0.6793519678 0.2251042231 0 1.7352179735 -2.9863738812 0.722635267 0 0.7886353251 2.9967272608 0.0470683736 0 -0.7887606658 2.6423333375 -1.5518424699 0 -1.2552703208 2.3617847046 0.6718728472 0 0.593349214 -2.1694306855 0.7475843488 0 3.8531138078 -0.0665903719 0.8923685794 0 -2.6973933132 0.3444220227 0.3305333137 0 -1.6460846447 -1.8560879207 0.1456236546 0 -1.5657831986 -0.4637495953 0.2956225703 0 -2.6007610251 1.8533344684 0.4945283308 0 -3.9408958922 -0.2868371552 0.2007224252 0 -2.9074039805 -2.4464065072 0.0118145576 0 -0.4122941705 -2.6839169564 0.1363562871 0 -4.0567581862 -1.6617374656 0.0431047571 0 -0.4002804162 -4.0274069533 -0.5364454268 0 3.288363416 -1.1277631948 0.3056695193 0 2.842942209 -2.2368701572 1.2345672468 0 4.307346794 0.9396710735 0.1237211758 0 3.1380861718 -1.2372624477 -1.0777744945 0 4.2025529909 0.9034767199 -1.2686228447 0 3.6062083658 -0.1991610004 -1.8742045345 0 -0.4508477087 2.6574283645 -0.3757235838 0 4.9112294498 2.1143092084 0.8422444449 0 1.7193893538 3.3961159166 -0.9820035059 0 -0.5898575983 -0.0045540854 0.3793620196 0 -3.0414138292 2.3430808754 -0.3760998889 0 -3.1900232406 2.1616861935 1.3609858187 0 -3.0100089245 -3.5183568583 -0.1027993988 0 -5.0343053573 -2.1176237165 -0.0529729432 0 -0.830366095 2.3117841512 1.5874110894 0 -1.1174210488 -4.0613254804 -1.3567973462 0 0.5941196877 -4.2548508167 -0.9203067383 0 -0.6649861064 -4.812142117 0.1808675173 0 2.6009497267 -1.8251560616 2.217771537 0 3.6407340121 -2.976271251 1.3504946871 0 2.664991967 -2.1110399417 -1.5074259303 0 4.5724652838 1.7309042935 -1.862194253 0 3.5066796387 -0.2457710196 -2.9532769392 0 5.2926359211 2.8625078317 0.1450804619 0 4.1639971274 2.5872667422 1.4874102947 0 5.7331283896 1.7866698466 1.4861151632 0 1.8595223924 2.5919477723 -1.7039616262 0 1.3632845897 4.2958571804 -1.4877403114 0 2.6515416169 3.6021372647 -0.4608979428 Gaussian 16 14-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] 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 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4236,.6794,.2251;1.7352,-2.9864,.7226;.7886,2.9967,.0471;-.7888,2.6423,-1.5518;-1.2553,2.3618,.6719;.5933,-2.1694,.7476;3.8531,-.0666,.8924;-2.6974,.3444,.3305;-1.6461,-1.8561,.1456;-1.5658,-.4637,.2956;-2.6008,1.8533,.4945;-3.9409,-.2868,.2007;-2.9074,-2.4464,.0118;-.4123,-2.6839,.1364;-4.0568,-1.6617,.0431;-.4003,-4.0274,-.5364;3.2884,-1.1278,.3057;2.8429,-2.2369,1.2346;4.3073,.9397,.1237;3.1381,-1.2373,-1.0778;4.2026,.9035,-1.2686;3.6062,-.1992,-1.8742;-.4508,2.6574,-.3757;4.9112,2.1143,.8422;1.7194,3.3961,-.982;-.5899,-.0046,.3794;-3.0414,2.3431,-.3761;-3.19,2.1617,1.361;-3.01,-3.5184,-.1028;-5.0343,-2.1176,-.053;-.8304,2.3118,1.5874;-1.1174,-4.0613,-1.3568;.5941,-4.2549,-.9203;-.665,-4.8121,.1809;2.601,-1.8252,2.2178;3.6407,-2.9763,1.3505;2.665,-2.111,-1.5074;4.5725,1.7309,-1.8622;3.5067,-.2458,-2.9533;5.2926,2.8625,.1451;4.164,2.5873,1.4874;5.7331,1.7867,1.4861;1.8595,2.5919,-1.704;1.3633,4.2959,-1.4877;2.6515,3.6021,-.4609; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/octanol #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 pyribencarb CONF79 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 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1313 A 1163 A 1163 1687 1313 95 95 2314.2255259232 45 45 45 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 -0.0481751986 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058146 0.000000 6.632779 6.095072 0.000000 5.337841 6.574653 2.273827 0.000000 4.517204 6.127675 2.229593 2.289377 0.000000 6.677739 1.404237 5.217092 5.509144 4.894389 0.000000 9.330544 3.611015 4.414689 5.904188 5.660496 3.881876 0.000000 2.748724 5.558416 4.389473 3.530809 2.503195 4.162016 6.587392 0.000000 4.550206 3.611606 5.430229 4.883870 4.268504 2.340001 5.831047 2.445748 0.000000 4.024225 4.176432 4.192847 3.696572 2.867338 2.788453 5.466103 1.391007 1.402695 0.000000 3.069077 6.501963 3.604938 2.844907 1.449247 5.142861 6.745138 1.520871 3.846161 2.545510 0.000000 1.769893 6.306993 5.759676 4.646233 3.801285 4.939898 7.827737 1.400585 2.780601 2.383582 2.542168 0.000000 4.018344 4.727660 6.579487 5.729655 5.126785 3.587944 7.221046 2.816808 1.399038 2.410689 4.337605 2.401569 0.000000 6.035944 2.246556 5.806886 5.600061 5.143587 1.284373 5.061191 3.798713 1.485808 2.506999 5.050181 4.266282 2.509481 0.000000 2.716997 5.980252 6.721544 5.634598 4.942916 4.730491 8.113681 2.440320 2.420667 2.775589 3.831376 1.388747 1.392013 3.786247 0.000000 6.925840 2.688752 7.147900 6.757765 6.558415 2.467409 5.985060 5.014107 2.594585 3.840623 6.363029 5.203003 3.014269 1.502588 4.393416 0.000000 8.897776 2.457754 4.829797 5.855503 5.740702 2.922920 1.337627 6.164189 4.990476 4.899363 6.603363 7.278761 6.341349 4.018103 7.369184 4.766884 0.000000 8.823777 1.432090 5.746379 6.690289 6.185434 2.302687 2.418194 6.178646 4.634885 4.843804 6.849185 7.133858 5.882645 3.464460 7.025399 4.106215 1.513727 0.000000 9.734954 4.731635 4.076602 5.628222 5.767633 4.883595 1.345254 7.033028 6.577241 6.040927 6.978125 8.339290 7.970613 5.950257 8.759685 6.875277 2.312081 3.669996 0.000000 8.869799 2.875570 4.971102 5.540409 5.942726 3.267500 2.400667 6.207888 4.976740 4.960940 6.705095 7.256022 6.260766 4.021458 7.293993 4.538500 1.395883 2.536385 2.747690 0.000000 9.743933 5.018345 4.215160 5.293113 5.973276 5.151136 2.394373 7.104865 6.619808 6.131058 7.091968 8.360119 7.963211 6.011670 8.747410 6.784967 2.727650 4.239844 1.396751 2.398390 0.000000 9.312158 4.244142 4.673725 5.243449 6.055983 4.453432 2.780731 6.700130 5.866148 5.614949 6.953424 7.827630 7.143831 5.134660 8.033446 5.700616 2.390644 3.794640 2.404213 1.389638 1.392180 0.000000 5.385353 6.151242 1.352847 1.223793 1.353499 5.064656 5.249040 3.300873 4.698109 3.381647 2.454798 4.602328 5.677498 5.365974 5.642092 6.686958 5.364110 6.115247 5.083360 5.342466 5.052500 5.183170 0.000000 10.452206 6.009852 4.290309 6.204865 6.173815 6.083048 2.424550 7.828505 7.697253 6.992630 7.524561 9.194410 9.089597 7.201469 9.763296 8.236116 3.665057 4.833683 1.503571 4.250123 2.534581 3.799252 5.525423 0.000000 7.736936 6.606226 1.443885 2.680246 3.557211 5.935887 4.478436 5.526623 6.339054 5.227165 4.819131 6.855787 7.518641 6.539236 7.745748 7.733060 4.958353 6.156792 3.735542 4.846655 3.530085 4.157178 2.371321 3.893424 0.000000 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6.868969 7.750692 6.551981 5.905219 5.684547 9.169876 3.416124 3.404098 3.858428 4.689393 2.147483 2.153138 4.660421 1.082895 5.035395 8.388997 7.982669 9.830806 8.283311 9.794101 9.036363 6.626717 10.845475 8.767942 4.940151 4.896316 4.869615 2.462176 0.000000 5.061471 5.949835 2.337299 3.156882 1.010571 4.776354 5.298560 2.989322 4.485009 3.148514 2.130462 4.283822 5.425585 5.218944 5.346341 6.699335 5.516999 5.857299 5.515540 5.953785 5.955714 6.162047 2.029138 5.793116 3.778746 2.623480 2.957209 2.375243 6.449667 6.323260 0.000000 6.596938 3.690137 7.444461 6.714544 6.737273 3.306724 6.761869 4.975340 2.720262 3.984228 6.372669 4.964337 2.772201 2.150341 4.044435 1.090146 5.548020 5.072306 7.525291 5.114932 7.277304 6.123455 6.822645 8.906114 7.987578 4.444093 6.758693 7.099852 2.334355 4.562885 7.026186 0.000000 7.865828 2.368628 7.318404 7.062743 7.052315 2.670363 5.607884 5.792406 3.450911 4.529472 7.036970 6.129291 4.049690 2.144117 5.411383 1.089914 4.305885 3.711190 6.470016 3.949987 6.304796 5.141130 7.011999 7.893682 7.733520 4.599561 7.552878 7.790763 3.768353 6.082695 7.172064 1.776893 0.000000 7.266557 3.063972 7.944140 7.654202 7.214898 2.981359 6.590882 5.544658 3.114812 4.442198 6.947963 5.586624 3.264004 2.143636 4.631214 1.095635 5.405478 4.477485 7.603336 5.369106 7.646062 6.614077 7.493339 8.916688 8.626298 4.812270 7.560082 7.510178 2.693228 5.138683 7.263335 1.769982 1.763095 0.000000 8.639250 2.081670 5.589901 6.757114 5.898365 2.512058 2.533212 6.028364 4.725680 4.786413 6.599898 7.016456 5.966084 3.761569 7.005780 4.630659 2.148262 1.093051 3.865373 3.390392 4.708027 4.516489 6.011094 4.769576 6.186872 4.107991 7.479214 7.082680 6.303557 7.971132 5.411613 5.621768 4.447282 4.872104 0.000000 9.838302 2.006315 6.746117 7.720926 7.275041 3.209524 2.953172 7.227668 5.536874 5.876508 7.938138 8.126263 6.704546 4.241066 7.917617 4.582055 2.152396 1.093904 4.157397 3.028745 4.714643 4.255845 7.173524 5.271289 7.052619 5.260428 8.713652 8.547395 6.829224 8.829683 6.928953 5.580933 4.009135 4.824694 1.777185 0.000000 8.730019 2.569798 5.659192 5.875793 6.334348 3.062709 3.369039 6.177586 4.624171 4.885080 6.888559 7.062807 5.785513 3.535519 6.912882 3.743148 2.154702 2.750641 3.829466 1.082546 3.392408 2.162336 5.807538 5.331051 5.612397 4.311763 7.326811 7.795202 6.013248 7.835474 6.430934 4.258280 3.037951 4.608149 3.736700 3.141402 0.000000 10.265664 6.081450 4.423230 5.446996 6.386079 6.152798 3.366908 7.718888 7.454409 6.866642 7.551444 8.989117 8.769851 6.952171 9.465922 7.722950 3.810581 5.322069 2.154112 3.388624 1.083420 2.158460 5.319936 2.752408 3.418729 5.889479 7.781670 8.416097 9.388510 10.505927 6.436442 8.135119 7.248700 8.626497 5.760083 5.774686 4.304050 0.000000 9.524065 4.915416 5.186871 5.362460 6.528187 5.087665 3.865373 7.044307 6.224732 6.027665 7.320822 8.088002 7.401016 5.554165 8.257654 5.950309 3.383239 4.684342 3.393267 2.153236 2.154778 1.084655 5.543859 4.684946 4.510395 5.286425 7.498101 8.321931 7.829577 9.212167 6.780037 6.203991 5.356183 6.933787 5.482203 5.098632 2.505624 2.496719 0.000000 10.936646 6.870095 4.507066 6.317548 6.588119 6.911347 3.348176 8.379482 8.391126 7.623947 7.965316 9.756002 9.769493 7.956704 10.387029 8.963520 4.468239 5.761218 2.160683 4.790154 2.650404 4.036752 5.770693 1.091471 3.784593 6.548180 8.366470 8.597970 10.474292 11.466763 6.314647 9.554263 8.594644 9.715698 5.789250 6.186529 5.862718 2.414192 4.738233 0.000000 9.856750 6.127750 3.692602 5.811187 5.484925 5.993583 2.737459 7.310773 7.436454 6.599958 6.876512 8.695133 8.804542 7.110075 9.365942 8.287492 3.995584 5.008135 2.143541 4.718018 3.229915 4.401791 4.977247 1.094662 3.567681 5.526703 7.446492 7.367409 9.553731 10.445934 5.002955 8.954701 8.084287 8.931819 4.737723 5.589768 5.769761 3.481387 5.308283 1.775227 0.000000 11.282235 6.272809 5.289906 7.245439 7.059140 6.527901 2.705839 8.630709 8.337829 7.730186 8.392938 9.976894 9.734028 7.718433 10.479297 8.689818 3.982995 4.960376 2.146247 4.738348 3.272808 4.445117 6.516611 1.094274 4.979159 6.664348 8.987215 8.931905 10.349416 11.556380 6.585246 9.445170 8.288561 9.283526 4.836440 5.204048 5.793694 3.544210 5.366199 1.774777 1.761570 0.000000 7.773233 6.084529 2.092069 2.653127 3.924219 5.503090 4.217009 5.473210 5.957791 5.006830 5.027229 6.749820 7.145102 6.031805 7.493227 7.091238 4.462785 5.737556 3.473080 4.085301 2.920659 3.296996 2.665767 4.003026 1.089746 4.132980 5.083732 5.922579 7.975706 8.510622 4.259944 7.297175 7.006712 8.046507 5.953193 6.596020 4.775511 2.850700 3.510921 3.908763 3.936430 5.082311 0.000000 7.878751 7.619382 2.091315 2.714691 3.906584 6.883998 5.558338 5.950552 7.040640 5.866317 5.060530 7.210154 8.120687 7.382927 8.198371 8.561066 6.028093 7.230275 4.746398 5.825239 4.429188 5.038378 2.685536 4.772410 1.091840 5.078816 4.944739 5.779493 9.061219 9.171720 4.266756 8.718575 8.603964 9.479124 7.261504 8.131802 6.537825 4.125293 5.231475 4.490033 4.428859 5.851100 1.787823 0.000000 8.615170 6.756395 2.023603 3.734577 4.252626 6.245605 4.090803 6.312700 6.973499 5.906741 5.617636 7.682584 8.228622 7.018424 8.541878 8.217619 4.833749 6.083194 3.189388 4.902760 3.215715 4.166376 3.244156 3.002999 1.087614 4.921476 5.831137 6.286338 9.104001 9.589281 4.240786 8.586989 8.134882 9.067046 6.052548 6.894571 5.808252 3.025738 4.663648 2.808850 2.667094 4.072218 1.786892 1.787529 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4187,-1.046,-.1238;1.4596,3.1317,-.5343;.9361,-2.9367,-.3111;-.6056,-2.8171,1.3559;-1.1657,-2.3975,-.8239;.3743,2.2425,-.5913;3.7596,.3868,-.9977;-2.726,-.5169,-.281;-1.8174,1.7298,.0483;-1.65,.3621,-.2145;-2.5351,-1.9983,-.5676;-4.0035,.0152,-.0653;-3.1098,2.2196,.2653;-.6417,2.6374,.0879;-4.2049,1.3624,.2048;-.6959,3.9222,.8651;3.1461,1.3578,-.3121;2.5964,2.5023,-1.1362;4.3058,-.6424,-.3253;3.0364,1.3489,1.0795;4.2466,-.7217,1.068;3.5995,.2868,1.7766;-.308,-2.7175,.1731;4.9613,-1.7133,-1.1524;1.9261,-3.3497,.6554;-.6492,-.0208,-.3629;-2.9121,-2.5833,.2735;-3.1319,-2.2783,-1.4385;-3.2794,3.2698,.468;-5.2067,1.7411,.3652;-.7767,-2.2474,-1.7444;-1.3851,3.8429,1.706;.2938,4.1872,1.237;-1.0365,4.7402,.2207;2.3488,2.1525,-2.1417;3.3389,3.3017,-1.2159;2.5214,2.152,1.591;4.6908,-1.5653,1.5827;3.5341,.2425,2.8584;5.4152,-2.4853,-.5285;4.2254,-2.1851,-1.8113;5.7371,-1.2808,-1.7916;2.0372,-2.5963,1.4349;1.648,-4.3084,1.0978;2.8514,-3.45,.0928; 0.2771628 0.1346097 0.0985503 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= 1163 RedAO= T EigKep= 1.30D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.60D-07 NBFU= 1158 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= 1300 1300 1300 1300 1300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46400189362 -1548.53697530457 -0.072973410953 -1548.53698254707 -0.000007242501 -1548.53734582846 -0.000363281392 -1548.53738348801 -0.000037659543 -1548.53738947251 -0.000005984500 -1548.53738989803 -0.000000425523 -1548.53738993714 -0.000000039110 -1548.53738994300 -0.000000005859 -1548.53738994315 -0.000000000154 -1548.53738994332 -0.000000000172 -1548.53738994 11 1.542446978092e+03 -8.259872196755e+03 2.854709063226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321150389 LenY= 11319425107 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. PT19496.100S 2022-05-14T04:49:08.000 -101.55828 -19.17195 -19.16794 -19.10485 -14.36054 -14.34313 -14.30953 -10.32343 -10.24135 -10.22341 -10.22052 -10.21668 -10.21480 -10.21407 -10.21388 -10.20046 -10.19639 -10.18814 -10.18691 -10.18509 -10.18233 -10.17459 -10.17420 -10.16749 -10.15949 -9.47303 -7.23668 -7.22843 -7.22794 -1.11108 -1.09145 -1.01911 -0.94787 -0.93992 -0.90343 -0.88870 -0.83967 -0.80245 -0.79306 -0.78531 -0.75285 -0.73779 -0.72247 -0.70850 -0.68490 -0.68321 -0.62793 -0.61978 -0.61158 -0.59595 -0.58814 -0.55873 -0.55094 -0.52559 -0.51130 -0.50969 -0.49812 -0.48947 -0.48770 -0.48084 -0.46992 -0.46002 -0.45434 -0.44781 -0.44272 -0.43764 -0.43565 -0.43098 -0.42542 -0.42109 -0.41847 -0.40908 -0.40245 -0.39957 -0.39061 -0.38470 -0.38023 -0.37534 -0.36961 -0.36521 -0.36315 -0.35715 -0.35672 -0.34277 -0.32308 -0.31205 -0.29685 -0.28939 -0.28737 -0.28169 -0.27252 -0.26548 -0.26381 -0.25265 -0.23548 -0.05456 -0.03500 -0.02407 -0.02051 -0.00035 0.00191 0.01007 0.01368 0.01798 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0.36597 0.36800 0.37177 0.37515 0.37794 0.38027 0.38612 0.38686 0.39419 0.39445 0.39824 0.40075 0.40200 0.40608 0.41102 0.41247 0.41919 0.42316 0.42683 0.43087 0.43499 0.43517 0.44240 0.44546 0.44830 0.45229 0.45537 0.45637 0.46401 0.46448 0.46642 0.46893 0.47576 0.47804 0.48497 0.48819 0.49070 0.49410 0.49585 0.50093 0.50364 0.50582 0.51249 0.51679 0.51950 0.52504 0.52845 0.53042 0.53736 0.54031 0.54393 0.54520 0.54694 0.55168 0.55632 0.56005 0.56611 0.57195 0.57312 0.57558 0.58083 0.58240 0.58424 0.58742 0.59106 0.59485 0.59827 0.59958 0.60640 0.60856 0.60986 0.61209 0.61661 0.61935 0.62376 0.62573 0.62809 0.63519 0.63654 0.64172 0.64545 0.64763 0.65062 0.65183 0.65700 0.65920 0.66230 0.66777 0.66869 0.67069 0.67288 0.67500 0.67794 0.68135 0.68379 0.68780 0.69077 0.69491 0.70080 0.70648 0.70940 0.71190 0.71230 0.71876 0.71973 0.72410 0.72949 0.73102 0.73665 0.74105 0.74317 0.74437 0.74889 0.75261 0.75562 0.75878 0.76215 0.76515 0.77268 0.77651 0.78286 0.78668 0.78929 0.79257 0.79918 0.80635 0.80961 0.81136 0.81523 0.82207 0.82643 0.83327 0.83643 0.84703 0.84944 0.85867 0.86032 0.86295 0.87001 0.87566 0.88199 0.88638 0.89206 0.89489 0.89934 0.89993 0.90185 0.90622 0.91058 0.91746 0.92188 0.92760 0.93403 0.93798 0.94380 0.94788 0.95836 0.95974 0.96189 0.96335 0.97021 0.97449 0.97795 0.98022 0.99165 0.99514 1.00589 1.00952 1.01119 1.01423 1.02034 1.03052 1.03416 1.03945 1.04881 1.05433 1.06271 1.06603 1.06682 1.07169 1.07963 1.08263 1.08905 1.09295 1.09876 1.10398 1.10682 1.11165 1.11452 1.11663 1.12343 1.12708 1.13111 1.13251 1.13606 1.13955 1.14534 1.15336 1.15669 1.16139 1.16727 1.16873 1.17128 1.17577 1.18400 1.18544 1.19018 1.19360 1.19691 1.19847 1.20129 1.20898 1.21312 1.21883 1.22266 1.22611 1.23366 1.23819 1.24044 1.24243 1.25078 1.25133 1.25615 1.26465 1.26663 1.27172 1.27587 1.28030 1.28446 1.28856 1.29006 1.29522 1.29554 1.30090 1.30503 1.30956 1.31107 1.31151 1.31555 1.31626 1.32636 1.32941 1.33098 1.33334 1.34037 1.34283 1.35115 1.35304 1.35538 1.35871 1.36094 1.36928 1.37256 1.37777 1.37892 1.38154 1.38426 1.39055 1.39722 1.40073 1.40550 1.41572 1.41851 1.42219 1.42847 1.43247 1.43792 1.44184 1.44232 1.44750 1.44846 1.45754 1.46066 1.46611 1.46848 1.47655 1.47987 1.48573 1.49183 1.49513 1.50232 1.50856 1.51111 1.51536 1.51766 1.52999 1.53416 1.53823 1.54152 1.55027 1.55405 1.55670 1.56160 1.56659 1.57502 1.57657 1.58428 1.59283 1.59542 1.60309 1.61303 1.61947 1.62019 1.62612 1.63347 1.63580 1.64617 1.65540 1.66380 1.66482 1.67009 1.67815 1.68390 1.69162 1.69581 1.70440 1.71146 1.71658 1.72877 1.73239 1.74274 1.74911 1.76327 1.76891 1.77533 1.78075 1.79022 1.80487 1.80964 1.81704 1.82537 1.82921 1.84112 1.85035 1.85730 1.86568 1.87629 1.88649 1.89483 1.89905 1.91671 1.92433 1.93401 1.93525 1.94301 1.94736 1.96008 1.97208 1.97889 1.98666 1.98900 1.99153 1.99800 2.00173 2.01237 2.01359 2.01965 2.02892 2.03512 2.04181 2.04551 2.05385 2.05901 2.07619 2.08379 2.09321 2.10142 2.10665 2.11474 2.12012 2.12410 2.13154 2.14239 2.14795 2.15084 2.16076 2.16781 2.17502 2.17970 2.18677 2.19862 2.20951 2.21085 2.22360 2.22933 2.23558 2.24989 2.25468 2.25833 2.26138 2.27506 2.28025 2.28081 2.30136 2.31151 2.31616 2.31759 2.33348 2.33983 2.35203 2.36497 2.38295 2.39396 2.39971 2.40778 2.41501 2.42887 2.44249 2.45457 2.46864 2.48216 2.49221 2.50740 2.51419 2.52414 2.53303 2.54054 2.54970 2.57474 2.59058 2.59274 2.60014 2.60551 2.61627 2.62559 2.63191 2.64682 2.66746 2.67879 2.70231 2.70506 2.71291 2.72101 2.74463 2.75817 2.76102 2.77219 2.78236 2.78966 2.79760 2.80473 2.80578 2.80932 2.81633 2.81717 2.82315 2.83135 2.83356 2.84284 2.84878 2.85818 2.86035 2.86408 2.87521 2.87911 2.88507 2.89019 2.89765 2.90411 2.90836 2.91110 2.91730 2.92954 2.93469 2.93677 2.94074 2.94583 2.94931 2.95473 2.96111 2.96765 2.97089 2.97330 2.97621 2.99271 2.99570 3.00359 3.01574 3.01827 3.02198 3.02535 3.03529 3.04120 3.05001 3.05565 3.06391 3.07350 3.07956 3.08624 3.09153 3.10240 3.11087 3.11849 3.12901 3.13662 3.14629 3.15338 3.17114 3.17363 3.18004 3.19074 3.19454 3.20412 3.21224 3.21908 3.22340 3.22715 3.23520 3.24115 3.24555 3.25375 3.25978 3.26201 3.26986 3.27888 3.28149 3.28749 3.29519 3.29804 3.30487 3.31569 3.32276 3.32448 3.33820 3.34048 3.34944 3.36912 3.37381 3.38580 3.38855 3.39353 3.39482 3.40398 3.40980 3.42063 3.42653 3.43772 3.44052 3.44843 3.45412 3.46020 3.46400 3.47526 3.48200 3.48454 3.49546 3.49651 3.50464 3.51671 3.52030 3.53334 3.54291 3.54933 3.55917 3.56406 3.57092 3.57725 3.58272 3.59535 3.60039 3.60478 3.61261 3.61906 3.62089 3.63798 3.64159 3.64734 3.66120 3.66250 3.67094 3.67878 3.69172 3.70189 3.71274 3.71313 3.72234 3.73536 3.74300 3.75312 3.76504 3.76951 3.78326 3.79325 3.79932 3.81082 3.82008 3.82973 3.83670 3.85711 3.87231 3.87327 3.89026 3.89291 3.91689 3.92935 3.93665 3.94768 3.95468 3.96006 3.97269 3.98897 4.00202 4.00812 4.01234 4.02519 4.02821 4.05684 4.06285 4.08509 4.08896 4.10307 4.12058 4.13936 4.14249 4.15176 4.15584 4.16226 4.17453 4.17514 4.19339 4.20390 4.21753 4.22941 4.23073 4.23854 4.24048 4.25543 4.26672 4.27548 4.28786 4.29404 4.29721 4.30748 4.30912 4.31858 4.32230 4.32949 4.33210 4.33773 4.34522 4.35546 4.36109 4.36639 4.37372 4.37746 4.38085 4.38765 4.39479 4.40330 4.40613 4.41424 4.41625 4.42470 4.42618 4.42678 4.43566 4.44372 4.44872 4.45372 4.45694 4.46724 4.47173 4.48600 4.49658 4.50754 4.51716 4.52358 4.53795 4.54192 4.54824 4.55468 4.56417 4.56748 4.58331 4.59761 4.60004 4.60740 4.63626 4.63932 4.64730 4.65479 4.67007 4.67931 4.69995 4.70087 4.71525 4.72423 4.73665 4.75044 4.76178 4.77184 4.77535 4.80363 4.81875 4.82155 4.83099 4.85748 4.86479 4.88594 4.89618 4.95329 4.96146 4.99850 5.00712 5.01485 5.02978 5.05750 5.10158 5.11442 5.12976 5.15222 5.17360 5.18162 5.20220 5.20869 5.21516 5.23760 5.25656 5.25766 5.26843 5.29052 5.29833 5.34951 5.36069 5.38063 5.40106 5.40611 5.44211 5.44627 5.47179 5.48157 5.48989 5.52952 5.53461 5.59685 5.60775 5.61847 5.67039 5.67441 5.68904 5.71319 5.72302 5.74970 5.77920 5.78655 5.81350 5.81646 5.82186 5.82865 5.83184 5.83562 5.85602 5.86581 5.87531 5.88425 5.89647 5.91731 5.93717 5.94634 5.95651 5.99279 6.00594 6.01994 6.04098 6.10128 6.12992 6.16378 6.16787 6.18977 6.30403 6.32517 6.33878 6.42375 6.50783 6.56658 6.74337 6.84320 6.97297 7.01667 7.10300 7.11211 7.11527 7.15030 7.16081 7.16144 7.17232 7.17943 7.18796 7.20470 7.22443 7.24583 7.25956 7.28450 7.29152 7.31184 7.31806 7.32617 7.33544 7.34368 7.35022 7.36439 7.36896 7.37563 7.39045 7.41081 7.42206 7.43007 7.43442 7.43753 7.44692 7.45457 7.47142 7.48225 7.49804 7.51507 7.52273 7.57254 7.58252 7.58777 7.60315 7.62077 7.62883 7.64328 7.65805 7.68455 7.70055 7.73597 7.78483 7.78907 7.80105 7.82503 7.85621 7.87219 7.88102 7.90129 7.92108 7.93709 7.94937 7.96835 7.97102 7.97631 8.00889 8.01235 8.05326 8.07049 8.08780 8.08944 8.12981 8.16712 8.18858 8.20231 8.22557 8.23438 8.23776 8.27021 8.27598 8.30893 8.34595 8.36174 8.37520 8.39289 8.45883 8.47889 8.50341 8.57420 8.66960 8.67317 8.78024 8.84319 9.36986 10.06125 10.33687 10.38951 10.41032 10.48841 10.52079 10.65289 10.66136 10.73436 10.82534 11.08554 11.19620 11.20273 11.24665 11.36031 11.53190 14.39689 14.43219 14.45036 14.45120 14.47741 14.49888 14.54084 14.54692 14.68568 14.79769 14.88213 14.98866 15.09768 15.14918 15.19788 24.05589 24.18428 24.31462 24.42111 24.42637 24.45851 24.47575 24.93906 24.94913 24.96353 25.10002 25.19773 25.20635 25.35370 25.40289 25.41442 25.70418 25.77399 26.10599 27.02438 28.34310 36.16890 36.27437 36.32710 50.22316 50.26680 50.48323 216.07641 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 43 44 45 Cl O O O N N N 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 H H -0.354568 -0.428729 -0.600833 -0.791544 -0.911468 -0.537908 -1.081330 0.315945 0.400538 -0.442329 -0.105981 0.421631 -0.376682 0.263931 -0.376112 -0.211060 0.444348 0.342276 0.487947 0.008321 -0.210924 -0.433546 1.117341 -0.335797 -0.108513 0.202956 0.199459 0.189781 0.162831 0.160339 0.270131 0.177436 0.172851 0.183685 0.156625 0.164698 0.151527 0.137229 0.154599 0.140300 0.176741 0.161078 0.192988 0.161026 0.188769 -0.00000 1.8293 1.6078 0.1947 2.4432 -146.7119 -140.8649 -154.8063 -18.2042 11.3597 12.7162 0.7491 6.5961 -7.3452 -18.2042 11.3597 12.7162 53.6071 17.2127 -2.4377 6.6475 -14.3711 26.9239 11.2637 0.7891 -5.5505 -26.8720 -9274.7382 -4092.4830 -767.5530 -293.7072 25.0573 -134.1040 57.7468 70.0584 39.1987 -2003.3831 -1671.0724 -854.4330 4.9854 14.9794 10.3378 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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) GINC-ESTREMERA APULGAR 2022-05-14T00:00:00.000 0 Single Point pyribencarb CONF79 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5373899 RMSD=6.546e-09 Dipole=0.7590578,-0.5874744,-0.0518857 Quadrupole=-1.8124418,8.0174932,-6.2050514,12.5819764,-10.2197471,7.4294564 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4235976452 0.6793519678 0.2251042231 0 1.7352179735 -2.9863738812 0.722635267 0 0.7886353251 2.9967272608 0.0470683736 0 -0.7887606658 2.6423333375 -1.5518424699 0 -1.2552703208 2.3617847046 0.6718728472 0 0.593349214 -2.1694306855 0.7475843488 0 3.8531138078 -0.0665903719 0.8923685794 0 -2.6973933132 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1.5874110894 0 -1.1174210488 -4.0613254804 -1.3567973462 0 0.5941196877 -4.2548508167 -0.9203067383 0 -0.6649861064 -4.812142117 0.1808675173 0 2.6009497267 -1.8251560616 2.217771537 0 3.6407340121 -2.976271251 1.3504946871 0 2.664991967 -2.1110399417 -1.5074259303 0 4.5724652838 1.7309042935 -1.862194253 0 3.5066796387 -0.2457710196 -2.9532769392 0 5.2926359211 2.8625078317 0.1450804619 0 4.1639971274 2.5872667422 1.4874102947 0 5.7331283896 1.7866698466 1.4861151632 0 1.8595223924 2.5919477723 -1.7039616262 0 1.3632845897 4.2958571804 -1.4877403114 0 2.6515416169 3.6021372647 -0.4608979428