Gaussian 16 GINC-GARGANTA APULGAR Optimization pyribencarb CONF45 water 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=Water) 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:-5.2986,.7018,-.0118;1.7934,-2.8189,.8057;.8938,2.8024,-.2561;-.6347,2.5935,1.3885;-1.1689,2.2038,-.7856;.6621,-2.049,.7781;4.0389,-.0098,.4387;-2.6215,.3016,-.1116;-1.6154,-1.8587,.3783;-1.5106,-.5157,.0139;-2.508,1.75,-.5295;-3.8683,-.2676,.1431;-2.8776,-2.3946,.6115;-.4006,-2.6927,.4905;-4.0053,-1.5977,.499;-.5106,-4.1644,.2575;3.2234,-.9839,.0413;2.9088,-2.0063,1.1011;4.3867,.9438,-.4207;2.7234,-1.0615,-1.2501;3.8997,.9646,-1.7256;3.0652,-.0555,-2.1422;-.3262,2.5297,.2126;5.339,1.9969,.0518;1.8679,3.2363,.6899;-.5309,-.1159,-.2101;-3.0825,1.9076,-1.443;-2.9669,2.3898,.2257;-2.9992,-3.4324,.8922;-4.985,-2.0152,.6874;-.7857,2.045,-1.7054;-1.1458,-4.3665,-.6042;.452,-4.6402,.0934;-.9757,-4.6479,1.1194;2.7812,-1.5034,2.0642;3.7467,-2.6997,1.2055;2.0802,-1.872,-1.562;4.1784,1.7659,-2.3973;2.6803,-.0707,-3.1536;6.3431,1.8046,-.333;5.0482,2.9862,-.3019;5.3985,2.0191,1.1381;2.0983,2.459,1.418;2.7598,3.4634,.1135;1.5484,4.1384,1.2118; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658808/Gau-31576.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658808/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF45 water 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 1.7348 1.3687 1.4112 1.335 1.4255 1.2173 1.4369 1.3465 1.009 1.2753 1.3311 1.3299 1.3849 1.5117 1.3941 1.3955 1.3909 1.4778 1.0816 1.0905 1.091 1.3837 1.3855 1.0819 1.4941 1.0814 1.0894 1.0862 1.0922 1.5058 1.387 1.094 1.0925 1.393 1.4964 1.3873 1.0807 1.3823 1.0821 1.0823 1.0924 1.0901 1.0882 1.0897 1.086 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 109.4928 116.9771 121.8432 117.8222 118.4398 114.1666 119.4752 122.0239 117.3787 120.5897 118.8652 120.0805 121.0473 122.1003 119.3158 118.5481 114.9495 107.2189 109.2792 109.2981 109.8065 105.8737 119.529 118.5876 121.8761 120.2219 120.9991 118.7762 114.6589 126.4219 118.9179 119.5525 120.3752 120.0723 110.423 112.9418 110.141 108.4203 107.0859 107.6156 114.5061 122.6665 122.8189 114.1285 110.8998 105.1189 109.3789 109.7509 107.2775 121.6391 117.8428 120.5141 117.993 121.6815 120.3239 118.8421 120.1693 120.9878 119.3441 120.2112 120.4446 124.0551 111.1661 124.7661 110.4801 111.4963 111.3645 106.9005 107.7553 108.6657 111.7604 105.8227 111.6781 109.2769 109.414 108.7721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 178.6297 -65.2738 58.7978 174.4231 -2.1813 176.579 64.5823 -176.5632 -58.3608 -78.8762 159.4027 45.0868 85.204 -36.5171 -150.833 174.229 -7.0213 10.2433 -171.007 -176.5226 3.0432 179.7217 0.7577 1.165 -178.1127 -178.9269 -1.1372 0.0722 177.8619 0.1121 120.6983 -123.5715 -178.8555 -58.2692 57.4609 -179.4371 -0.4326 -0.4229 178.5816 0.5557 -177.2503 179.6022 1.7963 -0.839 179.7709 -179.876 0.7339 27.3376 -152.2632 -153.637 26.7622 179.1667 -0.7473 0.1532 -179.7609 0.4975 -179.5882 179.9011 -0.1846 -136.9073 -15.3231 105.026 42.6418 164.226 -75.4248 164.0575 39.1736 -78.2658 -16.9803 -141.8642 100.6964 -1.8718 178.5847 179.25 -0.2936 -1.8926 178.4323 177.366 -2.3091 102.4349 -138.8393 -17.2777 -76.8513 41.8745 163.4362 1.069 -178.8689 -179.381 0.6811 0.7109 -179.3513 -179.6168 0.321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2346.7307448827 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= 1.12D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 6.97D-07 NBFU= 675 Berny optimization. local minimum Step number 26 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00093 0.00347 0.00675 0.00873 0.00963 0.01355 0.01496 0.01568 0.01717 0.01825 0.01901 0.01994 0.02053 0.02181 0.02215 0.02234 0.02248 0.02254 0.02270 0.02271 0.02287 0.02291 0.02314 0.02322 0.02428 0.02492 0.02637 0.02952 0.04622 0.05650 0.06575 0.06986 0.07153 0.07208 0.07407 0.07502 0.08003 0.08842 0.10302 0.10531 0.10831 0.11868 0.11998 0.13985 0.14824 0.15216 0.15673 0.15865 0.15896 0.15953 0.15989 0.16003 0.16004 0.16015 0.16026 0.16038 0.16044 0.16153 0.16195 0.16314 0.16743 0.22016 0.22236 0.22965 0.23291 0.23392 0.23500 0.23716 0.23896 0.24403 0.24772 0.24921 0.24962 0.25112 0.25300 0.25603 0.26213 0.26765 0.28711 0.30585 0.31075 0.32726 0.33119 0.33140 0.34345 0.34481 0.34529 0.34625 0.34705 0.34745 0.34809 0.34830 0.34892 0.34956 0.35040 0.35245 0.35350 0.35582 0.35734 0.35740 0.35767 0.35833 0.36034 0.36170 0.37029 0.39262 0.40437 0.42253 0.43098 0.43578 0.44545 0.45782 0.46108 0.46267 0.47065 0.47606 0.47721 0.48001 0.48588 0.50273 0.52920 0.56356 0.57658 0.57916 0.64947 0.78698 0.96895 9.14102 -1.15101968e-07 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 3.34413 2.66751 2.70237 2.55740 2.73395 2.31935 2.74245 2.55628 1.91026 2.42682 2.53153 2.54256 2.63198 2.87225 2.64474 2.64755 2.64346 2.80342 2.04447 2.06175 2.06271 2.62740 2.62862 2.04688 2.83666 2.04577 2.05639 2.06704 2.06658 2.86028 2.63550 2.06638 2.06609 2.64007 2.83943 2.62788 2.04428 2.62898 2.04686 2.04893 2.06684 2.06167 2.06842 2.05910 2.05302 2.06124 1.90272 2.02536 2.12660 2.06703 2.04345 1.95393 2.07594 2.13164 2.04367 2.10786 2.07863 2.08980 2.11475 2.13034 2.08289 2.06977 2.01134 1.87517 1.89237 1.90921 1.90759 1.86234 2.08904 2.06019 2.13392 2.09522 2.10683 2.08093 2.00757 2.15859 2.11679 2.08429 2.09618 2.10271 1.94922 1.90791 1.92977 1.89985 1.90624 1.86887 2.01045 2.14494 2.12771 1.98264 1.92323 1.82395 1.91732 1.92107 1.89191 2.12390 2.03956 2.11950 2.06313 2.10189 2.11812 2.07870 2.09330 2.11114 2.07972 2.10152 2.10194 2.15847 1.94157 2.18292 1.93018 1.94559 1.92257 1.89722 1.87462 1.89176 1.92513 1.83624 1.92546 1.92503 1.92473 1.92560 3.01513 -1.17558 0.98425 3.01345 -0.02133 3.09823 1.10297 -3.10437 -1.02769 -1.41058 2.73988 0.73320 1.39999 -0.73273 -2.73941 3.01104 -0.15295 0.19623 -2.96776 -3.08768 0.03123 3.13310 0.00487 0.00355 3.12238 -3.13137 -0.01062 0.00421 3.12496 0.07221 2.18656 -2.06344 -3.06315 -0.94880 1.08438 3.13467 -0.01530 -0.01285 3.12037 0.01602 -3.10488 -3.12817 0.03411 -0.02576 3.13823 3.11847 -0.00072 0.65846 -2.46104 -2.48579 0.67790 3.13911 -0.00422 0.00576 -3.13757 0.01524 -3.12461 3.13476 -0.00508 -3.09014 -0.98667 1.06652 0.02739 2.13087 -2.09913 2.84194 0.67891 -1.40305 -0.31287 -2.47590 1.72533 -0.00984 -3.14078 -3.13719 0.01506 -0.00666 3.12527 -3.12445 0.00747 0.97639 3.08924 -1.09316 -2.18790 -0.07504 2.02574 0.00635 -3.13185 3.13718 -0.00102 0.00144 3.13963 -3.13039 0.00781 0.00001 -0.00006 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00000 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0.00006 0.00007 -0.00002 -0.00001 -0.00007 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00004 0.00004 -0.00004 0.00007 -0.00007 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00006 -0.00049 0.00004 -0.00005 -0.00006 0.00030 -0.00006 -0.00003 -0.00001 -0.00003 -0.00008 -0.00013 -0.00009 -0.00042 -0.00047 -0.00043 0.00012 -0.00024 0.00044 0.00008 0.00009 -0.00009 -0.00005 0.00008 0.00003 -0.00007 -0.00013 -0.00010 -0.00002 0.00001 0.00033 0.00036 0.00035 0.00021 0.00025 0.00023 0.00002 0.00002 0.00013 0.00013 -0.00001 -0.00005 0.00007 0.00004 0.00005 0.00007 -0.00003 -0.00001 0.00009 0.00026 0.00017 0.00035 0.00002 -0.00002 0.00001 -0.00002 -0.00005 -0.00001 -0.00007 -0.00004 0.00008 0.00005 0.00005 -0.00011 -0.00014 -0.00014 0.00020 0.00027 0.00033 0.00008 0.00015 0.00021 -0.00012 -0.00009 0.00001 0.00004 -0.00008 -0.00008 0.00002 0.00002 0.00014 0.00013 0.00018 0.00004 0.00003 0.00008 0.00006 0.00006 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00010 -0.00019 0.00008 0.00009 0.00017 -0.00006 0.00000 0.00003 0.00001 -0.00000 0.00003 -0.00006 -0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00000 -0.00000 -0.00007 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 -0.00000 0.00003 -0.00001 -0.00004 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00009 -0.00005 0.00011 0.00003 0.00002 -0.00003 0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00005 -0.00007 -0.00002 -0.00002 0.00004 -0.00003 0.00005 -0.00002 0.00002 0.00003 0.00002 -0.00008 -0.00002 0.00003 -0.00006 -0.00002 0.00008 -0.00003 -0.00012 0.00008 -0.00003 0.00010 0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00003 -0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00004 -0.00003 -0.00007 0.00006 0.00006 0.00002 0.00015 -0.00032 -0.00047 -0.00048 0.00030 0.00012 -0.00061 -0.00058 -0.00061 -0.00028 -0.00027 -0.00026 -0.00075 -0.00075 -0.00073 0.00007 -0.00012 0.00055 0.00036 0.00011 -0.00000 0.00015 0.00006 -0.00017 -0.00020 -0.00001 -0.00001 0.00001 0.00001 0.00032 0.00032 0.00032 0.00030 0.00031 0.00030 -0.00008 -0.00005 -0.00006 -0.00003 0.00003 0.00003 0.00011 0.00011 -0.00002 0.00001 -0.00010 -0.00008 -0.00029 -0.00017 -0.00020 -0.00009 0.00009 0.00006 0.00006 0.00003 -0.00002 0.00001 -0.00004 -0.00002 -0.00043 -0.00050 -0.00043 -0.00055 -0.00062 -0.00055 0.00030 0.00049 0.00044 0.00038 0.00058 0.00052 0.00007 0.00005 -0.00002 -0.00004 0.00014 0.00013 0.00017 0.00016 0.00095 0.00094 0.00094 0.00092 0.00091 0.00091 -0.00010 -0.00006 -0.00008 -0.00004 -0.00000 -0.00004 0.00001 -0.00003 3.34424 2.66733 2.70245 2.55749 2.73412 2.31929 2.74245 2.55631 1.91027 2.42682 2.53156 2.54250 2.63196 2.87223 2.64475 2.64759 2.64343 2.80342 2.04447 2.06175 2.06271 2.62733 2.62867 2.04687 2.83663 2.04577 2.05639 2.06704 2.06657 2.86025 2.63546 2.06637 2.06608 2.64009 2.83943 2.62791 2.04427 2.62894 2.04686 2.04893 2.06685 2.06167 2.06841 2.05908 2.05301 2.06123 1.90271 2.02531 2.12660 2.06694 2.04341 1.95404 2.07597 2.13166 2.04364 2.10788 2.07860 2.08978 2.11480 2.13036 2.08289 2.06975 2.01136 1.87517 1.89235 1.90919 1.90761 1.86233 2.08901 2.06017 2.13397 2.09524 2.10688 2.08086 2.00755 2.15857 2.11684 2.08427 2.09623 2.10268 1.94924 1.90794 1.92979 1.89976 1.90622 1.86890 2.01039 2.14492 2.12779 1.98261 1.92311 1.82403 1.91730 1.92116 1.89192 2.12389 2.03959 2.11947 2.06312 2.10192 2.11809 2.07869 2.09330 2.11116 2.07973 2.10150 2.10194 2.15847 1.94155 2.18293 1.93021 1.94560 1.92256 1.89720 1.87462 1.89177 1.92509 1.83621 1.92539 1.92509 1.92479 1.92562 3.01528 -1.17590 0.98378 3.01297 -0.02102 3.09835 1.10236 -3.10496 -1.02830 -1.41086 2.73961 0.73295 1.39924 -0.73348 -2.74014 3.01111 -0.15307 0.19678 -2.96740 -3.08756 0.03123 3.13325 0.00493 0.00338 3.12218 -3.13138 -0.01063 0.00422 3.12497 0.07253 2.18689 -2.06312 -3.06285 -0.94849 1.08468 3.13459 -0.01535 -0.01291 3.12034 0.01605 -3.10485 -3.12806 0.03422 -0.02578 3.13824 3.11837 -0.00080 0.65818 -2.46121 -2.48599 0.67781 3.13920 -0.00416 0.00582 -3.13754 0.01522 -3.12460 3.13472 -0.00510 -3.09057 -0.98717 1.06609 0.02684 2.13024 -2.09968 2.84224 0.67940 -1.40261 -0.31249 -2.47532 1.72585 -0.00977 -3.14073 -3.13721 0.01502 -0.00651 3.12540 -3.12428 0.00763 0.97734 3.09018 -1.09222 -2.18697 -0.07413 2.02665 0.00625 -3.13191 3.13711 -0.00106 0.00143 3.13960 -3.13038 0.00778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.001508 0.000415 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.575034e-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 1.7696 1.4116 1.43 1.3533 1.4467 1.2273 1.4512 1.3527 1.0109 1.2842 1.3396 1.3455 1.3928 1.5199 1.3995 1.401 1.3989 1.4835 1.0819 1.091 1.0915 1.3904 1.391 1.0832 1.5011 1.0826 1.0882 1.0938 1.0936 1.5136 1.3946 1.0935 1.0933 1.3971 1.5026 1.3906 1.0818 1.3912 1.0832 1.0842 1.0937 1.091 1.0946 1.0896 1.0864 1.0908 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 109.0179 116.0448 121.845 118.432 117.0813 111.9521 118.9426 122.1338 117.0936 120.7716 119.0965 119.7368 121.1665 122.0593 119.3409 118.5894 115.2411 107.4396 108.4248 109.3897 109.2971 106.7044 119.6933 118.0402 122.2649 120.0472 120.7122 119.2283 115.0255 123.6783 121.2832 119.4212 120.1025 120.4762 111.6822 109.3153 110.5675 108.8532 109.2197 107.0785 115.1906 122.8962 121.9087 113.597 110.1929 104.5045 109.8545 110.069 108.3987 121.6903 116.8582 121.4383 118.2086 120.4294 121.3592 119.1008 119.9373 120.9596 119.159 120.4083 120.4324 123.6714 111.2436 125.0718 110.5912 111.4743 110.155 108.703 107.4079 108.39 110.3021 105.2087 110.3207 110.2959 110.2789 110.3289 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 172.7543 -67.3556 56.3932 172.6577 -1.2221 177.5157 63.1958 -177.8676 -58.8823 -80.8204 156.9836 42.0093 80.2137 -41.9824 -156.9566 172.5199 -8.7636 11.2432 -170.0403 -176.9108 1.7892 179.5133 0.279 0.2032 178.8993 -179.4144 -0.6086 0.2413 179.0471 4.1374 125.2809 -118.2262 -175.5058 -54.3623 62.1306 179.6033 -0.8767 -0.7361 178.784 0.918 -177.8964 -179.231 1.9546 -1.4759 179.8074 178.6753 -0.0414 37.7271 -141.007 -142.4251 38.8408 179.8578 -0.2419 0.3302 -179.7695 0.8731 -179.0268 179.6088 -0.2911 -177.0521 -56.5319 61.1072 1.5695 122.0897 -120.2712 162.8314 38.8987 -80.3886 -17.9259 -141.8587 98.854 -0.564 -179.9535 -179.7477 0.8628 -0.3815 179.0648 -179.0181 0.4282 55.9432 177.0006 -62.6333 -125.3572 -4.2997 116.0663 0.3638 -179.4417 179.7474 -0.0582 0.0823 179.8878 -179.3581 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0493702254 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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7.489338 3.859674 6.032208 6.455999 1.774796 0.000000 7.629712 2.673139 7.754419 7.477332 7.288351 2.807067 6.302893 5.760812 3.319147 4.572624 7.114295 5.916615 3.653149 2.145374 5.039703 1.093589 5.071589 4.064770 7.352710 5.058760 7.410299 6.362666 7.382538 8.694036 8.272236 4.813503 7.725758 7.720918 3.169079 5.609889 7.321641 1.778650 1.759261 0.000000 8.709718 2.078515 5.567028 5.504819 6.380983 2.541557 2.571867 6.209827 4.774630 4.977208 6.890272 7.085234 5.912549 3.774452 6.976953 4.586219 2.147305 1.093483 3.886201 3.354153 4.698697 4.484515 5.653030 4.815342 5.288133 4.430538 7.852557 7.222184 6.159465 7.890439 6.585928 5.620013 4.641481 4.484815 0.000000 9.840262 2.005871 6.587267 6.951354 7.441061 3.222669 2.855671 7.269970 5.539479 5.920499 8.021082 8.128693 6.670246 4.232636 7.888899 4.522936 2.149898 1.093325 4.090320 3.118660 4.718051 4.323899 6.869537 5.161894 6.390215 5.342318 8.876610 8.523120 6.759344 8.783100 7.432945 5.608891 4.222115 4.343693 1.773626 0.000000 8.129262 2.517977 4.936838 5.918179 5.380772 2.770351 3.370942 5.474033 4.181943 4.197589 6.064816 6.488996 5.469550 3.247421 6.504349 3.637330 2.154889 2.765141 3.829352 1.081785 3.390891 2.160971 5.300497 5.330422 5.402360 3.468681 6.646766 6.881846 5.855233 7.496596 5.009059 4.421624 2.990759 4.271395 3.686185 3.295315 0.000000 10.035730 6.092460 3.945240 5.982632 5.753905 6.126020 3.366540 7.441177 7.404342 6.649292 7.110156 8.807498 8.782099 6.972631 9.411231 7.804839 3.810295 5.321245 2.152988 3.389527 1.083150 2.158473 5.200299 2.742906 3.731265 5.573866 7.634692 7.700986 9.482295 10.490585 5.290201 8.545597 7.281622 8.416483 5.748432 5.778384 4.302827 0.000000 8.840010 4.892553 4.241157 6.053982 5.153028 4.892179 3.865623 6.243655 5.861059 5.320694 6.251412 7.477405 7.167997 5.380986 7.890265 5.943407 3.381742 4.690435 3.392651 2.153077 2.153853 1.084247 5.104249 4.679513 4.748837 4.373356 6.639196 7.103532 7.781558 8.928359 4.478636 6.541106 5.288715 6.707503 5.437637 5.197957 2.502404 2.497615 0.000000 11.668682 6.297940 5.683275 6.860604 7.725566 6.682511 2.708881 9.046348 8.597264 8.102175 8.924601 10.328100 9.956223 7.888429 10.748672 8.758518 3.988938 4.961488 2.147063 4.740578 3.274822 4.445683 6.687700 1.093725 4.638279 7.101481 9.747847 9.221762 10.498764 11.798117 7.670861 9.736469 8.396445 8.969430 4.930750 5.075587 5.795446 3.544634 5.366148 0.000000 11.200982 6.904230 4.761348 6.353644 6.927236 7.030545 3.347333 8.645647 8.609393 7.872919 8.266349 10.008207 9.987208 8.124797 10.620912 9.091602 4.465069 5.753217 2.155962 4.781853 2.637857 4.023567 5.966700 1.090987 3.785590 6.812828 8.968269 8.594349 10.667287 11.695679 6.763765 9.964125 8.704153 9.500038 5.822502 6.092606 5.852775 2.396237 4.723141 1.775314 0.000000 10.401949 6.216972 4.319306 5.330934 6.424944 6.225081 2.747849 7.909558 7.843232 7.150044 7.620504 9.207710 9.166109 7.409156 9.780554 8.516752 4.004335 5.005939 2.142222 4.721245 3.218180 4.395242 5.263371 1.094559 3.078870 6.169425 8.470693 7.789451 9.831936 10.825266 6.512932 9.420304 8.323035 8.819204 4.764596 5.465757 5.774036 3.458479 5.298659 1.763689 1.772507 0.000000 7.795931 5.347354 2.091485 2.706906 3.940756 4.771887 3.173296 5.410475 5.784581 4.862916 5.038839 6.706257 7.023311 5.764514 7.421901 7.111205 3.741567 4.609898 3.000594 4.169649 3.477869 4.042813 2.693280 3.259980 1.089630 3.962949 5.940783 5.150260 7.833693 8.454261 4.246870 7.842909 7.146138 7.575344 4.291180 5.501705 4.976890 3.907212 4.790388 4.167485 3.742916 2.645107 0.000000 8.618025 6.478778 2.024356 3.736649 4.256320 6.006860 3.831557 6.282052 6.905608 5.847940 5.618679 7.659400 8.181318 6.906300 8.511376 8.150969 4.496714 5.722001 2.993473 4.545698 2.979314 3.849105 3.245787 2.996306 1.086409 4.856557 6.296744 5.849646 9.046980 9.563971 4.247631 8.834134 8.004421 8.743514 5.649767 6.509451 5.431351 2.886414 4.361504 4.077723 2.917866 2.674971 1.785725 0.000000 7.867470 7.034959 2.092577 2.664819 3.897689 6.303168 4.857872 5.862959 6.869161 5.718752 5.042706 7.137597 7.986163 7.143369 8.102302 8.546662 5.462361 6.385442 4.384363 5.689296 4.606791 5.281156 2.663523 4.277281 1.090764 4.923735 5.802334 4.943007 8.910029 9.086669 4.281894 9.158275 8.624324 9.097677 6.050774 7.288074 6.457429 4.655264 5.805451 5.253838 4.382742 3.553352 1.789112 1.787014 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:-5.3859,-1.2106,-.0141;1.3951,3.0793,-.5503;1.0489,-2.7821,.3099;-.4153,-2.6061,-1.4236;-1.1142,-2.4437,.7512;.3209,2.1663,-.6221;3.9401,.4768,-.7189;-2.7178,-.5943,.1983;-1.8919,1.6941,-.0369;-1.6735,.3271,.179;-2.4843,-2.0758,.4452;-4.0093,-.0986,-.0138;-3.2004,2.1533,-.2204;-.7396,2.628,-.064;-4.2611,1.2534,-.218;-.8291,3.9944,.551;3.0714,1.32,-.1453;2.5808,2.4427,-1.0341;4.4326,-.5437,.0065;2.6545,1.1927,1.1795;4.0578,-.7465,1.337;3.1582,.1347,1.9283;-.1839,-2.6009,-.2182;5.3833,-1.4754,-.6905;2.1173,-3.0171,-.6369;-.662,-.0142,.3543;-3.1056,-2.4063,1.279;-2.8065,-2.6426,-.4302;-3.3995,3.205,-.3861;-5.2749,1.5992,-.3751;-.7773,-2.3038,1.6939;-1.7995,4.1646,1.0131;-.0514,4.0999,1.313;-.6483,4.767,-.2016;2.4215,2.0698,-2.0496;3.3248,3.2428,-1.073;1.9501,1.8966,1.6022;4.4603,-1.5863,1.89;2.8511,-.0033,2.959;6.2276,-.9206,-1.1096;5.768,-2.2362,-.0099;4.8776,-1.9785,-1.5207;2.2489,-2.1486,-1.2816;3.0053,-3.1747,-.0312;1.9046,-3.9037,-1.2356; 0.2933908 0.1344975 0.0998571 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= 698 698 698 698 698 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= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 4.90436377e-01 6.03247406e-01 2.56741486e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.013249532 0.007839078 -0.000907971 0.009027040 -0.017930193 -0.000757397 0.007808473 0.000356501 -0.009892771 -0.003717283 0.001191117 0.016667711 -0.000025096 0.001916458 -0.005978332 -0.005479960 0.014704307 0.003347016 0.004025113 -0.000249163 0.011027524 0.000765004 0.001597189 0.000130555 0.002187840 -0.000975179 0.000936779 0.004196979 0.001999903 -0.002541161 -0.006577083 0.000616577 -0.000908568 0.005005997 -0.003864429 0.000637343 -0.002381223 -0.005308175 0.001540199 -0.009840575 -0.003457229 -0.003062999 -0.003845937 -0.003169264 0.001234665 0.001654284 -0.005143091 -0.001438266 -0.003059134 -0.005314449 -0.000796989 0.009871656 0.003415375 0.004509955 0.003210650 0.007127144 -0.002896978 -0.002851820 -0.003211124 -0.002691068 0.000777895 0.003285705 -0.003633288 -0.001642995 -0.000106960 -0.004752974 -0.003865097 -0.001754137 -0.007556959 0.002110910 0.003461810 0.001473433 0.010657129 0.004154508 0.006788243 -0.000113192 0.000159772 0.000520367 -0.000823271 -0.000193336 -0.000859862 0.000619956 0.000074160 0.001262566 0.000148391 -0.000486034 0.000150287 -0.001167457 0.000271806 0.000045574 0.002510291 0.000474490 -0.000287430 -0.001598258 0.000411452 -0.001268245 0.002332350 0.001280189 0.000257365 -0.000943235 -0.000104386 0.001830100 -0.001632263 0.000130321 0.000238583 0.000191562 -0.001185339 -0.000571116 -0.000835182 -0.001004656 0.001852250 0.000352334 0.000987851 -0.000365886 -0.000535297 -0.000018401 -0.001413467 0.001915267 -0.001035723 -0.000872111 -0.000756137 0.001359307 -0.001100904 -0.000563564 -0.000361368 0.001776426 -0.001567480 -0.001845478 -0.000112881 0.000478355 -0.000610461 -0.001471942 -0.002776405 0.000513555 -0.000087374 0.017930193 0.004317571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45526833994 -1548.45527303554 -0.000004695596 -1548.45527303421 0.000000001328 -1548.45527310241 -0.000000068197 -1548.45527310371 -0.000000001302 -1548.45527310418 -0.000000000473 -1548.45527310434 -0.000000000155 -1548.45527310427 0.000000000071 -1548.45527310 8 1.542807760929e+03 -8.294041841281e+03 2.871526196897e+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) PT124096.100S 2022-05-13T23:10:02.000 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 0.393928 0.078427 -0.121679 -0.444322 -0.301995 -0.229824 -0.071023 0.143992 0.708309 -0.313911 -0.500156 0.372736 -0.694025 -0.215912 -0.479614 -0.754466 -0.404032 -0.137732 0.223743 0.289758 -0.235239 -0.510268 -0.038902 -0.403938 -0.223927 0.199893 0.215291 0.224823 0.174550 0.180867 0.334341 0.193417 0.179757 0.198164 0.190135 0.207311 0.164396 0.164331 0.170183 0.193139 0.170044 0.171345 0.179112 0.179177 0.179798 -0.00000 -101.56148 -19.17340 -19.17147 -19.11202 -14.36285 -14.34718 -14.31173 -10.33173 -10.24470 -10.22632 -10.22394 -10.21942 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17470 -10.16875 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0.13318 0.13741 0.14075 0.14650 0.14742 0.14987 0.15401 0.15571 0.15907 0.15989 0.16265 0.16628 0.17049 0.17233 0.17650 0.17750 0.17825 0.17926 0.18059 0.18955 0.19033 0.19196 0.19399 0.19624 0.19884 0.20326 0.20743 0.20874 0.20933 0.21245 0.21567 0.21791 0.22204 0.22434 0.22540 0.22896 0.23227 0.23452 0.23634 0.23775 0.24095 0.24292 0.24619 0.24721 0.25051 0.25201 0.25412 0.25483 0.26087 0.26129 0.26362 0.26696 0.26877 0.27225 0.27472 0.28034 0.28074 0.28429 0.28599 0.28953 0.29227 0.29563 0.29708 0.29939 0.30154 0.30594 0.30816 0.30986 0.31494 0.31888 0.32225 0.32422 0.32647 0.33122 0.33396 0.33573 0.33997 0.34226 0.34795 0.35353 0.35494 0.35775 0.36521 0.37112 0.37456 0.37732 0.38391 0.38500 0.38799 0.39503 0.39944 0.40422 0.41070 0.41155 0.41842 0.42222 0.42782 0.43275 0.44218 0.44679 0.45554 0.46243 0.46476 0.47371 0.47883 0.48372 0.48958 0.49583 0.49899 0.50842 0.51907 0.52402 0.52771 0.53376 0.54338 0.54685 0.55369 0.55419 0.55787 0.56443 0.56883 0.57096 0.57758 0.57979 0.59170 0.59397 0.59697 0.59821 0.60716 0.61311 0.62064 0.62577 0.62773 0.63331 0.63821 0.64449 0.64491 0.64944 0.65325 0.66149 0.66900 0.67181 0.67900 0.67925 0.68697 0.69002 0.69167 0.69657 0.70417 0.70995 0.71398 0.71459 0.71572 0.72308 0.72860 0.72989 0.73350 0.73714 0.74182 0.74823 0.75387 0.75945 0.76278 0.76803 0.77327 0.77695 0.78165 0.78301 0.79047 0.80216 0.81216 0.82393 0.82970 0.84628 0.84748 0.85864 0.85922 0.86460 0.87255 0.87562 0.87658 0.88430 0.89341 0.89482 0.89891 0.90698 0.91164 0.91759 0.92217 0.92470 0.92989 0.94192 0.95316 0.95600 0.95649 0.96624 0.96911 0.97959 0.98128 0.99593 1.00176 1.00506 1.01183 1.02276 1.02508 1.03259 1.04088 1.04776 1.06147 1.06469 1.07150 1.07982 1.08771 1.10225 1.10423 1.11106 1.12242 1.13001 1.13690 1.15561 1.16974 1.17598 1.18265 1.18944 1.19248 1.19936 1.21093 1.22128 1.23532 1.23694 1.25364 1.26658 1.27616 1.28909 1.29228 1.30122 1.30844 1.31303 1.32358 1.33169 1.34182 1.34598 1.36214 1.37179 1.39544 1.39985 1.41072 1.41582 1.42558 1.42890 1.44426 1.45029 1.46614 1.47085 1.47935 1.48114 1.49129 1.50026 1.51293 1.52459 1.53220 1.54834 1.55721 1.55780 1.56349 1.56488 1.57117 1.57571 1.58686 1.59370 1.59897 1.60394 1.61143 1.61300 1.61970 1.62799 1.63550 1.64721 1.64888 1.65343 1.65516 1.67427 1.68557 1.69238 1.69484 1.70262 1.71060 1.71448 1.72744 1.73132 1.73770 1.74036 1.74699 1.75149 1.76071 1.77943 1.78492 1.78611 1.79296 1.80042 1.80365 1.82271 1.84165 1.85626 1.86126 1.86373 1.86777 1.87564 1.87964 1.88197 1.89191 1.89688 1.90306 1.91066 1.91375 1.91974 1.92680 1.95007 1.95406 1.96502 1.96882 1.97228 1.98467 2.00134 2.00653 2.01471 2.01883 2.04304 2.04989 2.05253 2.07267 2.07854 2.09122 2.10788 2.11093 2.11878 2.12394 2.14366 2.15371 2.16695 2.17195 2.17874 2.18769 2.20278 2.20604 2.21296 2.22870 2.24039 2.24312 2.25782 2.27735 2.29293 2.30208 2.32809 2.34127 2.34990 2.37371 2.39271 2.40541 2.41196 2.42680 2.43830 2.44157 2.45195 2.45840 2.46629 2.47620 2.48257 2.48678 2.50356 2.51372 2.51969 2.53072 2.54152 2.54488 2.56298 2.56396 2.57332 2.57940 2.58966 2.59453 2.60045 2.61095 2.62305 2.62972 2.64406 2.65738 2.66117 2.66998 2.67976 2.68170 2.69331 2.69642 2.70364 2.71389 2.72651 2.73474 2.73908 2.75198 2.76242 2.76637 2.76971 2.78662 2.79739 2.79977 2.80824 2.80928 2.82251 2.83620 2.84561 2.85133 2.86060 2.86238 2.87554 2.88930 2.89620 2.90722 2.92110 2.92448 2.94097 2.94434 2.94709 2.95808 2.97210 2.99860 3.00382 3.01188 3.02261 3.02358 3.04932 3.05485 3.06021 3.07275 3.08858 3.09634 3.10470 3.10964 3.12542 3.15551 3.17420 3.17988 3.22153 3.22805 3.23648 3.24575 3.26808 3.31278 3.34504 3.35272 3.36136 3.36763 3.40287 3.41567 3.45070 3.46214 3.49819 3.51887 3.53375 3.56197 3.58686 3.59351 3.62898 3.65914 3.70005 3.79801 3.80202 3.81350 3.82416 3.83552 3.83831 3.84068 3.85314 3.85673 3.90255 3.91222 3.94869 3.98284 3.98873 3.99389 4.01947 4.05082 4.06077 4.08416 4.10205 4.13901 4.19346 4.22042 4.26542 4.28862 4.32338 4.45919 4.49197 4.51021 4.72654 4.82211 4.84868 4.95943 5.07081 5.10195 5.10727 5.22508 5.26705 5.41181 5.48960 5.70652 5.73789 5.87043 9.79798 23.53952 23.70879 23.83308 23.86779 23.88897 23.89993 23.91529 23.92334 23.93478 23.95787 23.97687 23.99271 24.02317 24.04118 24.08702 24.09260 24.15909 24.16570 25.85105 26.19320 26.66341 35.57100 35.60946 35.69093 49.90882 49.93748 50.02065 215.79394 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 0.413900 0.017105 -0.139875 -0.443199 -0.289160 -0.191520 -0.071212 0.125524 0.614634 -0.226173 -0.545712 0.331170 -0.672184 -0.247022 -0.436288 -0.698940 -0.403968 -0.136414 0.186961 0.330139 -0.233917 -0.550117 -0.040758 -0.385174 -0.199435 0.203010 0.212974 0.226374 0.178824 0.184910 0.332188 0.178615 0.187104 0.198682 0.193414 0.211096 0.169747 0.163776 0.171642 0.171678 0.164098 0.189287 0.183075 0.189422 0.181718 -0.00000 3.15895262e-01 5.63791840e-01 2.74473008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8029 1.4330 6.9764 7.1672 -145.9790 -140.7843 -155.7603 -20.5142 1.2022 -6.8844 1.5289 6.7236 -8.2524 -20.5142 1.2022 -6.8844 41.7319 20.8145 31.7286 -4.2602 -20.4382 15.0783 10.2812 -1.9257 18.8802 12.3788 -9270.6367 -3881.4602 -718.2509 -366.3847 76.4605 -127.4162 -19.8649 15.7434 -51.0310 -1972.7682 -1705.0248 -810.5890 -53.5199 -46.4083 2.4788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4552731 7.75E-9 1.432E-5 -1.7555984,6.4217503,-4.6661519,14.1953514,-2.1572892,-7.2364435 C01 [X(C18H20Cl1N3O3)] 0.2342795 -0.8250958 -2.6861728 -0.000004788 0.000003770 -0.000000359 -0.000039722 0.000032964 -0.000000118 -0.000013539 0.000013988 -0.000031595 0.000004057 0.000007356 -0.000044823 -0.000017962 0.000032105 -0.000013678 0.000022671 -0.000038237 0.000003535 0.000020031 0.000022686 -0.000016843 0.000003126 0.000002161 -0.000008913 -0.000007596 -0.000006213 -0.000000761 -0.000011842 0.000010890 0.000004801 -0.000001625 -0.000014719 0.000001462 0.000018772 -0.000030865 0.000003585 0.000022451 0.000005795 -0.000004204 -0.000001359 -0.000006378 0.000006920 -0.000010684 0.000026674 -0.000003266 0.000012156 0.000005385 0.000018810 -0.000023466 -0.000018099 -0.000025228 0.000024560 0.000004495 -0.000003459 -0.000007588 -0.000026237 0.000027338 0.000000984 -0.000002584 0.000025869 -0.000015384 -0.000005301 -0.000011261 0.000011914 0.000018797 0.000004556 -0.000007683 -0.000035394 0.000059074 -0.000007871 0.000003625 -0.000003453 0.000031703 -0.000001707 0.000021842 -0.000001808 -0.000003024 -0.000001992 0.000002190 0.000003035 0.000003016 0.000002880 -0.000001482 0.000000637 -0.000003593 0.000004243 0.000002125 0.000002253 -0.000001619 0.000000386 0.000005737 -0.000020664 0.000003042 0.000001866 0.000000041 0.000002283 -0.000002744 0.000000251 -0.000001625 -0.000003852 0.000002537 -0.000003095 -0.000009850 0.000003588 -0.000003747 0.000001896 0.000007302 0.000010706 0.000002800 0.000004711 -0.000004169 0.000002317 -0.000001277 0.000001633 -0.000000364 -0.000004287 0.000002314 -0.000002035 0.000003819 -0.000003804 -0.000001713 0.000001416 -0.000000374 0.000000609 -0.000002047 -0.000000128 -0.000003482 0.000002443 -0.000005002 0.000003055 -0.000003136 -0.000004145 0.000002522 -0.000000806 -0.000007888 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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; Gaussian 16 GINC-GARGANTA APULGAR Optimization pyribencarb CONF45 water 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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; Optimization pyribencarb CONF45 water 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/water/CONF45/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 1.7696 1.4116 1.43 1.3533 1.4467 1.2273 1.4512 1.3527 1.0109 1.2842 1.3396 1.3455 1.3928 1.5199 1.3995 1.401 1.3989 1.4835 1.0819 1.091 1.0915 1.3904 1.391 1.0832 1.5011 1.0826 1.0882 1.0938 1.0936 1.5136 1.3946 1.0935 1.0933 1.3971 1.5026 1.3906 1.0818 1.3912 1.0832 1.0842 1.0937 1.091 1.0946 1.0896 1.0864 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 109.0179 116.0448 121.845 118.432 117.0813 111.9521 118.9426 122.1338 117.0936 120.7716 119.0965 119.7368 121.1665 122.0593 119.3409 118.5894 115.2411 107.4396 108.4248 109.3897 109.2971 106.7044 119.6933 118.0402 122.2649 120.0472 120.7122 119.2283 115.0255 123.6783 121.2832 119.4212 120.1025 120.4762 111.6822 109.3153 110.5675 108.8532 109.2197 107.0785 115.1906 122.8962 121.9087 113.597 110.1929 104.5045 109.8545 110.069 108.3987 121.6903 116.8582 121.4383 118.2086 120.4294 121.3592 119.1008 119.9373 120.9596 119.159 120.4083 120.4324 123.6714 111.2436 125.0718 110.5912 111.4743 110.155 108.703 107.4079 108.39 110.3021 105.2087 110.3207 110.2959 110.2789 110.3289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 172.7543 -67.3556 56.3932 172.6577 -1.2221 177.5157 63.1958 -177.8676 -58.8823 -80.8204 156.9836 42.0093 80.2137 -41.9824 -156.9566 172.5199 -8.7636 11.2432 -170.0403 -176.9108 1.7892 179.5133 0.279 0.2032 178.8993 -179.4144 -0.6086 0.2413 179.0471 4.1374 125.2809 -118.2262 -175.5058 -54.3623 62.1306 179.6033 -0.8767 -0.7361 178.784 0.918 -177.8964 -179.231 1.9546 -1.4759 179.8074 178.6753 -0.0414 37.7271 -141.007 -142.4251 38.8408 179.8578 -0.2419 0.3302 -179.7695 0.8731 -179.0268 179.6088 -0.2911 -177.0521 -56.5319 61.1072 1.5695 122.0897 -120.2712 162.8314 38.8987 -80.3886 -17.9259 -141.8587 98.854 -0.564 -179.9535 -179.7477 0.8628 -0.3815 179.0648 -179.0181 0.4282 55.9432 177.0006 -62.6333 -125.3572 -4.2997 116.0663 0.3638 -179.4417 179.7474 -0.0582 0.0823 179.8878 -179.3581 0.4474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00094 0.00151 0.00226 0.00298 0.00549 0.00722 0.00858 0.01119 0.01412 0.01452 0.01563 0.01669 0.01734 0.01756 0.01992 0.02030 0.02156 0.02212 0.02246 0.02328 0.02457 0.02512 0.02627 0.02727 0.02809 0.02881 0.02904 0.03092 0.04911 0.05010 0.05356 0.05443 0.05554 0.05674 0.05682 0.06246 0.07109 0.08188 0.08271 0.08624 0.09567 0.10149 0.10810 0.11113 0.11537 0.11711 0.11929 0.12053 0.12072 0.12149 0.12206 0.12553 0.12677 0.13918 0.14121 0.14228 0.14746 0.14903 0.15309 0.15896 0.18270 0.18349 0.18618 0.18660 0.18778 0.19234 0.19353 0.19580 0.20370 0.20713 0.20955 0.20976 0.22215 0.22553 0.23010 0.23085 0.24389 0.24675 0.25348 0.27083 0.28052 0.29434 0.30437 0.30827 0.31356 0.32006 0.32944 0.33070 0.33189 0.33280 0.33391 0.33568 0.33771 0.33853 0.33981 0.34112 0.34266 0.34407 0.34800 0.35036 0.35288 0.35709 0.35854 0.35954 0.36003 0.36145 0.36396 0.36561 0.36623 0.39699 0.41109 0.42907 0.43597 0.43885 0.45190 0.46226 0.46433 0.46552 0.46752 0.47345 0.48881 0.49525 0.50237 0.52780 0.55008 0.71953 0.76136 3.70787 Angle between quadratic step and forces= 85.63 degrees. 1 2 3 0.00141473 0.00000229 0.00000000 0.00000127 0.00000020 0.00000020 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 3.34413 2.66751 2.70237 2.55740 2.73395 2.31935 2.74245 2.55628 1.91026 2.42682 2.53153 2.54256 2.63198 2.87225 2.64474 2.64755 2.64346 2.80342 2.04447 2.06175 2.06271 2.62740 2.62862 2.04688 2.83666 2.04577 2.05639 2.06704 2.06658 2.86028 2.63550 2.06638 2.06609 2.64007 2.83943 2.62788 2.04428 2.62898 2.04686 2.04893 2.06684 2.06167 2.06842 2.05910 2.05302 2.06124 1.90272 2.02536 2.12660 2.06703 2.04345 1.95393 2.07594 2.13164 2.04367 2.10786 2.07863 2.08980 2.11475 2.13034 2.08289 2.06977 2.01134 1.87517 1.89237 1.90921 1.90759 1.86234 2.08904 2.06019 2.13392 2.09522 2.10683 2.08093 2.00757 2.15859 2.11679 2.08429 2.09618 2.10271 1.94922 1.90791 1.92977 1.89985 1.90624 1.86887 2.01045 2.14494 2.12771 1.98264 1.92323 1.82395 1.91732 1.92107 1.89191 2.12390 2.03956 2.11950 2.06313 2.10189 2.11812 2.07870 2.09330 2.11114 2.07972 2.10152 2.10194 2.15847 1.94157 2.18292 1.93018 1.94559 1.92257 1.89722 1.87462 1.89176 1.92513 1.83624 1.92546 1.92503 1.92473 1.92560 3.01513 -1.17558 0.98425 3.01345 -0.02133 3.09823 1.10297 -3.10437 -1.02769 -1.41058 2.73988 0.73320 1.39999 -0.73273 -2.73941 3.01104 -0.15295 0.19623 -2.96776 -3.08768 0.03123 3.13310 0.00487 0.00355 3.12238 -3.13137 -0.01062 0.00421 3.12496 0.07221 2.18656 -2.06344 -3.06315 -0.94880 1.08438 3.13467 -0.01530 -0.01285 3.12037 0.01602 -3.10488 -3.12817 0.03411 -0.02576 3.13823 3.11847 -0.00072 0.65846 -2.46104 -2.48579 0.67790 3.13911 -0.00422 0.00576 -3.13757 0.01524 -3.12461 3.13476 -0.00508 -3.09014 -0.98667 1.06652 0.02739 2.13087 -2.09913 2.84194 0.67891 -1.40305 -0.31287 -2.47590 1.72533 -0.00984 -3.14078 -3.13719 0.01506 -0.00666 3.12527 -3.12445 0.00747 0.97639 3.08924 -1.09316 -2.18790 -0.07504 2.02574 0.00635 -3.13185 3.13718 -0.00102 0.00144 3.13963 -3.13039 0.00781 0.00001 -0.00006 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00013 0.00003 0.00003 -0.00002 -0.00002 0.00014 0.00000 -0.00007 -0.00001 0.00007 -0.00000 -0.00009 0.00009 0.00003 -0.00001 -0.00001 -0.00007 0.00001 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00012 0.00005 0.00006 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00003 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0.00207 0.00027 0.00004 0.00039 0.00013 -0.00020 -0.00023 -0.00014 -0.00017 -0.00001 -0.00004 0.00124 0.00136 0.00139 0.00111 0.00123 0.00125 -0.00015 -0.00006 -0.00002 0.00006 0.00007 0.00010 0.00010 0.00013 -0.00007 -0.00003 -0.00010 -0.00006 -0.00009 0.00014 -0.00006 0.00017 0.00015 0.00013 0.00007 0.00004 -0.00000 0.00003 -0.00004 -0.00001 -0.00077 -0.00090 -0.00083 -0.00102 -0.00115 -0.00108 0.00114 0.00142 0.00141 0.00140 0.00169 0.00167 0.00003 0.00002 -0.00025 -0.00026 0.00012 0.00004 0.00015 0.00006 0.00272 0.00261 0.00273 0.00270 0.00259 0.00270 -0.00010 -0.00002 -0.00009 -0.00001 0.00003 -0.00005 0.00012 0.00004 0.00005 -0.00019 0.00002 0.00004 0.00013 -0.00010 0.00004 0.00017 0.00006 -0.00002 0.00007 -0.00013 -0.00004 -0.00006 0.00000 0.00004 -0.00006 -0.00000 0.00000 -0.00001 -0.00002 -0.00008 0.00003 -0.00001 -0.00005 -0.00001 -0.00000 0.00002 -0.00003 -0.00003 -0.00009 -0.00000 -0.00002 0.00005 0.00000 0.00006 -0.00002 -0.00009 -0.00001 -0.00000 0.00002 -0.00001 -0.00002 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-0.00002 0.00006 0.00007 0.00010 0.00010 0.00013 -0.00007 -0.00003 -0.00010 -0.00006 -0.00009 0.00014 -0.00006 0.00017 0.00015 0.00013 0.00007 0.00004 -0.00000 0.00003 -0.00004 -0.00001 -0.00077 -0.00090 -0.00083 -0.00102 -0.00115 -0.00108 0.00114 0.00142 0.00141 0.00140 0.00169 0.00167 0.00003 0.00002 -0.00025 -0.00026 0.00012 0.00004 0.00015 0.00006 0.00272 0.00261 0.00273 0.00270 0.00259 0.00270 -0.00010 -0.00002 -0.00009 -0.00001 0.00003 -0.00005 0.00012 0.00004 3.34418 2.66733 2.70239 2.55744 2.73408 2.31924 2.74249 2.55645 1.91032 2.42680 2.53159 2.54244 2.63194 2.87219 2.64474 2.64758 2.64340 2.80341 2.04447 2.06174 2.06269 2.62732 2.62865 2.04687 2.83661 2.04577 2.05639 2.06706 2.06655 2.86025 2.63541 2.06638 2.06606 2.64011 2.83943 2.62794 2.04426 2.62889 2.04685 2.04892 2.06686 2.06166 2.06839 2.05908 2.05300 2.06123 1.90265 2.02535 2.12644 2.06662 2.04305 1.95403 2.07596 2.13164 2.04364 2.10789 2.07861 2.08976 2.11481 2.13035 2.08292 2.06974 2.01136 1.87523 1.89223 1.90925 1.90762 1.86233 2.08902 2.06017 2.13396 2.09523 2.10686 2.08088 2.00751 2.15857 2.11688 2.08427 2.09623 2.10268 1.94922 1.90787 1.92985 1.89976 1.90625 1.86891 2.01029 2.14492 2.12789 1.98259 1.92309 1.82412 1.91723 1.92118 1.89191 2.12392 2.03959 2.11945 2.06313 2.10199 2.11802 2.07867 2.09328 2.11119 2.07974 2.10146 2.10198 2.15847 1.94148 2.18300 1.93017 1.94561 1.92258 1.89714 1.87462 1.89184 1.92510 1.83621 1.92542 1.92510 1.92477 1.92558 3.01430 -1.17617 0.98339 3.01262 -0.02077 3.09833 1.10293 -3.10436 -1.02774 -1.41165 2.73869 0.73207 1.39549 -0.73735 -2.74398 3.01020 -0.15427 0.19878 -2.96569 -3.08741 0.03126 3.13349 0.00500 0.00334 3.12216 -3.13151 -0.01079 0.00420 3.12492 0.07345 2.18793 -2.06205 -3.06205 -0.94757 1.08564 3.13452 -0.01536 -0.01287 3.12043 0.01610 -3.10477 -3.12807 0.03425 -0.02583 3.13820 3.11838 -0.00079 0.65837 -2.46090 -2.48584 0.67807 3.13926 -0.00410 0.00583 -3.13753 0.01524 -3.12458 3.13473 -0.00509 -3.09091 -0.98757 1.06569 0.02637 2.12971 -2.10021 2.84308 0.68033 -1.40164 -0.31147 -2.47422 1.72700 -0.00982 -3.14076 -3.13744 0.01479 -0.00653 3.12531 -3.12431 0.00754 0.97912 3.09185 -1.09043 -2.18519 -0.07246 2.02844 0.00625 -3.13187 3.13709 -0.00103 0.00147 3.13959 -3.13027 0.00785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000025 0.007153 0.001414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.742452e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2331.2914132527 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 -0.0501533124 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.041959 0.000000 6.631828 5.934245 0.000000 5.351714 6.030221 2.275885 0.000000 4.511564 6.204363 2.233374 2.290028 0.000000 6.658903 1.411588 5.087788 4.894953 5.019784 0.000000 9.503617 3.643881 4.476400 5.382435 6.019679 3.995315 0.000000 2.746632 5.565215 4.357313 3.461024 2.509481 4.186613 6.805557 0.000000 4.543787 3.603722 5.366957 4.753379 4.283384 2.337056 5.996559 2.444220 0.000000 4.022892 4.186048 4.134700 3.571425 2.884078 2.828830 5.686962 1.392783 1.401022 0.000000 3.062561 6.528031 3.605568 2.837984 1.451242 5.196499 7.010225 1.519927 3.846442 2.549903 0.000000 1.769638 6.292410 5.735014 4.603375 3.803461 4.924463 8.001287 1.399534 2.774476 2.382035 2.538796 0.000000 4.016794 4.699499 6.534167 5.644100 5.140907 3.544148 7.351577 2.820925 1.398860 2.413656 4.340603 2.401677 0.000000 6.027105 2.235429 5.710304 5.417527 5.150495 1.284218 5.191903 3.790196 1.483503 2.495096 5.042707 4.257709 2.511085 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7.034959 2.092577 2.664819 3.897689 6.303168 4.857872 5.862959 6.869161 5.718752 5.042706 7.137597 7.986163 7.143369 8.102302 8.546662 5.462361 6.385442 4.384363 5.689296 4.606791 5.281156 2.663523 4.277281 1.090764 4.923735 5.802334 4.943007 8.910029 9.086669 4.281894 9.158275 8.624324 9.097677 6.050774 7.288074 6.457429 4.655264 5.805451 5.253838 4.382742 3.553352 1.789112 1.787014 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:-5.3859,-1.2106,-.0141;1.3951,3.0793,-.5503;1.0489,-2.7821,.3099;-.4153,-2.6061,-1.4236;-1.1142,-2.4437,.7512;.3209,2.1663,-.6221;3.9401,.4768,-.7189;-2.7178,-.5943,.1983;-1.8919,1.6941,-.0369;-1.6735,.3271,.179;-2.4843,-2.0758,.4452;-4.0093,-.0986,-.0138;-3.2004,2.1533,-.2204;-.7396,2.628,-.064;-4.2611,1.2534,-.218;-.8291,3.9944,.551;3.0714,1.32,-.1453;2.5808,2.4427,-1.0341;4.4326,-.5437,.0065;2.6545,1.1927,1.1795;4.0578,-.7465,1.337;3.1582,.1347,1.9283;-.1839,-2.6009,-.2182;5.3833,-1.4754,-.6905;2.1173,-3.0171,-.6369;-.662,-.0142,.3543;-3.1056,-2.4063,1.279;-2.8065,-2.6426,-.4302;-3.3995,3.205,-.3861;-5.2749,1.5992,-.3751;-.7773,-2.3038,1.6939;-1.7995,4.1646,1.0131;-.0514,4.0999,1.313;-.6483,4.767,-.2016;2.4215,2.0698,-2.0496;3.3248,3.2428,-1.073;1.9501,1.8966,1.6022;4.4603,-1.5863,1.89;2.8511,-.0033,2.959;6.2276,-.9206,-1.1096;5.768,-2.2362,-.0099;4.8776,-1.9785,-1.5207;2.2489,-2.1486,-1.2816;3.0053,-3.1747,-.0312;1.9046,-3.9037,-1.2356; 0.2933908 0.1344975 0.0998571 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= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527310438 -1548.45527310441 -0.000000000032 -1548.45527310 2 1.542807760265e+03 -8.294041842645e+03 2.871526198925e+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= 78.3553, EpsInf= 1.7778) 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. 13936 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= 770000000 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= 3.16D+02 9.69D+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= 4.62D+01 1.21D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 4.34D-01 6.42D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 1.83D-03 3.20D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.82D-06 1.68D-04. 122 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 9.19D-09 7.93D-06. 48 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.38D-11 2.53D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.89D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 848 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.726 -11.978 378.569 -23.821 -12.477 308.133 438.419 -10.238 392.601 -24.528 -16.500 333.255 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58277.900S 2022-05-14T01:11:53.000 -101.56148 -19.17340 -19.17147 -19.11202 -14.36285 -14.34718 -14.31173 -10.33173 -10.24470 -10.22632 -10.22394 -10.21942 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17470 -10.16875 -10.15938 -9.47615 -7.24050 -7.23118 -7.23069 -1.11757 -1.09502 -1.02615 -0.95105 -0.94467 -0.90799 -0.89354 -0.84372 -0.80426 -0.79525 -0.78834 -0.75607 -0.74025 -0.72466 -0.70960 -0.68803 -0.68553 -0.63084 -0.62300 -0.61310 -0.59884 -0.59080 -0.56145 -0.55454 -0.52809 -0.51330 -0.51189 -0.50059 -0.49260 -0.49116 -0.48248 -0.47559 -0.46145 -0.45692 -0.45123 -0.44513 -0.43994 -0.43756 -0.43335 -0.42671 -0.42216 -0.41817 -0.41033 -0.40455 -0.40103 -0.39066 -0.38668 -0.38155 -0.37548 -0.37235 -0.36853 -0.36501 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0.92470 0.92989 0.94192 0.95316 0.95600 0.95649 0.96624 0.96911 0.97959 0.98128 0.99593 1.00176 1.00506 1.01183 1.02276 1.02508 1.03259 1.04088 1.04776 1.06147 1.06469 1.07150 1.07982 1.08771 1.10225 1.10423 1.11106 1.12242 1.13001 1.13690 1.15561 1.16974 1.17598 1.18265 1.18944 1.19248 1.19936 1.21093 1.22128 1.23532 1.23694 1.25364 1.26658 1.27616 1.28909 1.29228 1.30122 1.30844 1.31303 1.32358 1.33169 1.34182 1.34598 1.36214 1.37179 1.39544 1.39985 1.41072 1.41582 1.42558 1.42890 1.44426 1.45029 1.46614 1.47085 1.47935 1.48114 1.49129 1.50026 1.51293 1.52459 1.53220 1.54834 1.55721 1.55780 1.56349 1.56488 1.57117 1.57571 1.58686 1.59370 1.59897 1.60394 1.61143 1.61300 1.61970 1.62799 1.63550 1.64721 1.64888 1.65343 1.65516 1.67427 1.68557 1.69238 1.69484 1.70262 1.71060 1.71448 1.72744 1.73132 1.73770 1.74036 1.74699 1.75149 1.76071 1.77943 1.78492 1.78611 1.79296 1.80042 1.80365 1.82271 1.84165 1.85626 1.86126 1.86373 1.86777 1.87564 1.87964 1.88197 1.89191 1.89688 1.90306 1.91066 1.91375 1.91974 1.92680 1.95007 1.95406 1.96502 1.96882 1.97228 1.98467 2.00134 2.00653 2.01471 2.01883 2.04304 2.04989 2.05253 2.07267 2.07854 2.09122 2.10788 2.11093 2.11878 2.12394 2.14366 2.15371 2.16695 2.17195 2.17874 2.18769 2.20278 2.20604 2.21296 2.22870 2.24039 2.24312 2.25782 2.27735 2.29293 2.30208 2.32809 2.34127 2.34990 2.37371 2.39271 2.40541 2.41196 2.42680 2.43830 2.44157 2.45195 2.45840 2.46629 2.47620 2.48257 2.48678 2.50356 2.51372 2.51969 2.53072 2.54152 2.54488 2.56298 2.56396 2.57332 2.57940 2.58966 2.59453 2.60045 2.61095 2.62305 2.62972 2.64406 2.65738 2.66117 2.66998 2.67976 2.68170 2.69331 2.69642 2.70364 2.71389 2.72651 2.73474 2.73908 2.75198 2.76242 2.76637 2.76971 2.78662 2.79739 2.79977 2.80824 2.80928 2.82251 2.83620 2.84561 2.85133 2.86060 2.86238 2.87554 2.88930 2.89620 2.90722 2.92110 2.92448 2.94097 2.94434 2.94709 2.95808 2.97210 2.99860 3.00382 3.01188 3.02261 3.02358 3.04932 3.05485 3.06021 3.07275 3.08858 3.09634 3.10470 3.10964 3.12542 3.15551 3.17420 3.17988 3.22153 3.22805 3.23648 3.24575 3.26808 3.31278 3.34504 3.35272 3.36136 3.36763 3.40287 3.41567 3.45070 3.46214 3.49819 3.51887 3.53375 3.56197 3.58686 3.59351 3.62898 3.65914 3.70005 3.79801 3.80202 3.81350 3.82416 3.83552 3.83831 3.84068 3.85314 3.85673 3.90255 3.91222 3.94869 3.98284 3.98873 3.99389 4.01947 4.05082 4.06077 4.08416 4.10205 4.13901 4.19346 4.22042 4.26542 4.28862 4.32338 4.45919 4.49197 4.51021 4.72654 4.82211 4.84868 4.95943 5.07081 5.10195 5.10727 5.22508 5.26705 5.41181 5.48960 5.70652 5.73789 5.87043 9.79798 23.53952 23.70879 23.83308 23.86779 23.88897 23.89993 23.91529 23.92334 23.93478 23.95787 23.97687 23.99271 24.02317 24.04118 24.08702 24.09260 24.15909 24.16570 25.85105 26.19320 26.66341 35.57100 35.60946 35.69093 49.90882 49.93748 50.02065 215.79394 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 0.413900 0.017105 -0.139875 -0.443199 -0.289160 -0.191520 -0.071212 0.125524 0.614634 -0.226173 -0.545712 0.331170 -0.672184 -0.247022 -0.436288 -0.698940 -0.403968 -0.136414 0.186961 0.330139 -0.233917 -0.550117 -0.040758 -0.385174 -0.199435 0.203010 0.212974 0.226374 0.178824 0.184910 0.332188 0.178615 0.187104 0.198682 0.193414 0.211096 0.169747 0.163776 0.171642 0.171678 0.164098 0.189287 0.183075 0.189422 0.181718 -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 0.413900 0.017105 -0.139875 -0.443199 0.043028 -0.191520 -0.071212 0.125524 0.614634 -0.023163 -0.106364 0.331170 -0.493360 -0.247022 -0.251379 -0.134539 -0.403968 0.268096 0.186961 0.499886 -0.070141 -0.378475 -0.040758 0.139889 0.354779 -0.00000 3.15895236e-01 5.63792034e-01 2.74472983e+00 4.34726217e+02 -1.19776741e+01 3.78569165e+02 -2.38212233e+01 -1.24767689e+01 3.08133261e+02 -4.6040 0.0021 0.0023 0.0026 3.7508 6.1555 22.2938 29.5216 32.7016 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 22.2159 29.4953 32.6665 41.4557 48.8916 55.4506 64.5575 86.2671 99.4494 108.8533 122.9066 129.2124 142.4752 169.9871 178.1010 193.7161 211.9732 224.8539 240.4589 244.6212 255.4156 279.7583 293.8288 304.5139 346.3444 378.2466 386.5429 417.3535 434.3218 437.4588 447.9253 459.5427 469.3765 511.6011 548.2143 552.0311 556.6459 559.6155 602.1806 628.8420 644.0907 688.4187 704.4674 727.4041 741.2085 752.1283 770.4619 784.6743 789.0658 837.6739 867.5729 873.7668 912.4515 915.5527 918.2480 925.4931 978.3085 997.6289 1004.2968 1016.5606 1025.6488 1029.3598 1039.5457 1042.3473 1043.8387 1055.4706 1056.7680 1077.2857 1121.0005 1125.4208 1144.8179 1174.1328 1180.3067 1180.5918 1207.2381 1209.8751 1239.6441 1247.4672 1275.4168 1286.1828 1294.5091 1301.1697 1310.2750 1324.2782 1342.5200 1374.8699 1391.5619 1398.0362 1401.8813 1436.7642 1447.5470 1455.9025 1457.4658 1462.6793 1462.8841 1465.9217 1473.1118 1473.7380 1480.6786 1481.1987 1490.3388 1503.2148 1530.2629 1602.9084 1611.2041 1629.3340 1630.5615 1671.0806 1679.7289 3029.2453 3038.2267 3046.9180 3057.8002 3071.5413 3083.7511 3090.9060 3095.5230 3110.5881 3117.8538 3137.6633 3144.2013 3176.5075 3177.1271 3189.8363 3193.9464 3203.9956 3206.0339 3208.5618 3603.7243 5.7285 4.3633 4.9648 4.9175 5.7607 5.2083 5.4611 4.2375 2.1729 1.3117 1.4197 2.3721 4.2216 6.1102 5.4000 5.0845 3.1947 4.0096 3.6206 1.2872 2.2435 6.2506 4.1354 4.2147 3.6589 4.4080 4.2761 3.8492 2.8422 1.9838 1.9633 4.3301 5.7107 5.4593 3.9091 4.7533 4.0177 3.7674 3.2595 5.2304 5.8264 4.4780 5.6842 3.6438 4.3261 3.6454 4.0176 9.5178 1.2637 1.3785 4.8395 2.3859 1.8695 2.0414 2.7697 2.3419 1.3674 4.8918 4.0554 1.3545 2.6777 1.8794 2.2031 3.8916 1.6516 2.8399 1.6312 3.7782 1.6054 2.1379 4.5785 1.2698 1.6289 1.3636 1.6510 1.7380 1.9574 1.9163 1.8868 2.6525 2.0023 1.7407 7.6376 1.2305 2.4936 1.4773 1.2384 1.5080 1.2542 2.1741 1.8537 1.1225 1.1139 1.0494 1.0463 1.1644 1.6419 1.2718 1.0490 1.0466 1.7832 2.4814 1.8336 6.5456 6.6300 5.4721 5.5291 9.1290 10.3597 1.0378 1.0385 1.0588 1.0308 1.0603 1.1004 1.1000 1.1065 1.1046 1.1017 1.1080 1.1011 1.1046 1.0898 1.0895 1.0945 1.0903 1.0951 1.0949 1.0780 0.0017 0.0022 0.0031 0.0050 0.0081 0.0094 0.0134 0.0186 0.0127 0.0092 0.0126 0.0233 0.0505 0.1040 0.1009 0.1124 0.0846 0.1194 0.1233 0.0454 0.0862 0.2882 0.2104 0.2303 0.2586 0.3716 0.3764 0.3950 0.3159 0.2237 0.2321 0.5388 0.7413 0.8419 0.6922 0.8534 0.7335 0.6951 0.6964 1.2186 1.4241 1.2504 1.6620 1.1359 1.4003 1.2150 1.4052 3.4527 0.4636 0.5699 2.1462 1.0732 0.9171 1.0082 1.3760 1.1819 0.7711 2.8685 2.4099 0.8247 1.6596 1.1733 1.4027 2.4911 1.0603 1.8640 1.0733 2.5835 1.1886 1.5954 3.5354 1.0314 1.3370 1.1198 1.4177 1.4989 1.7723 1.7570 1.8083 2.5853 1.9770 1.7364 7.7256 1.2714 2.6480 1.6453 1.4130 1.7365 1.4522 2.6442 2.2886 1.4018 1.3941 1.3228 1.3192 1.4743 2.0992 1.6275 1.3550 1.3529 2.3335 3.3036 2.5299 9.9088 10.1407 8.5590 8.6612 15.0199 17.2217 5.6111 5.6480 5.7912 5.6784 5.8939 6.1654 6.1919 6.2471 6.2971 6.3101 6.4271 6.4137 6.5670 6.4813 6.5317 6.5786 6.5942 6.6319 6.6411 8.2488 0.2817 1.0580 1.2603 8.6475 8.1515 2.6276 2.6398 0.9999 2.8422 0.3308 3.1871 11.1929 3.8531 0.1524 4.4555 1.2318 9.4441 4.6644 7.7901 4.0481 9.1196 11.0775 0.0787 8.8233 33.5187 24.4286 7.3681 26.2418 18.3711 90.8029 106.0543 10.3245 50.1810 5.2595 1.6019 2.4252 7.3746 17.1737 10.0586 6.9275 9.6007 10.0662 8.2811 18.1290 3.1537 12.7338 1.9421 37.4872 78.9302 73.6172 131.5515 30.0111 19.9734 23.4128 61.8881 98.9468 0.4343 63.7832 19.6907 6.6150 158.6490 6.1271 26.8854 90.4669 3.7411 44.9424 23.2138 149.3413 20.8635 49.7071 147.4739 1.4923 38.4094 0.7333 185.3454 12.0470 305.3830 6.3514 18.2434 18.3587 43.7331 2.2795 10.6456 127.5240 58.0482 48.3028 16.6100 2.8309 8.1119 33.9816 10.7519 42.6649 26.9644 16.3129 13.7977 5.5519 68.8015 6.4508 33.7858 30.4279 89.1853 100.1655 422.4312 2.2909 106.0799 118.0557 7.2611 850.3351 39.8001 23.1714 7.6222 58.4127 38.0563 13.5731 22.5940 11.1699 13.4589 4.0912 25.5575 30.9894 15.5845 13.4950 6.1948 2.6350 15.2004 0.4105 1.7345 4.9910 128.0386 0.02 0.00 0.15 0.01 -0.01 -0.11 0.05 0.01 -0.14 0.00 0.04 -0.10 0.06 0.01 -0.08 -0.01 0.00 -0.10 0.03 -0.02 0.09 0.03 0.01 -0.00 0.01 0.01 -0.03 0.03 0.01 -0.05 0.05 0.00 -0.03 0.02 0.00 0.08 0.00 0.01 0.04 0.01 0.01 -0.07 0.00 0.01 0.10 0.04 -0.00 -0.05 -0.04 -0.03 0.01 0.01 -0.05 -0.05 -0.02 -0.01 0.13 -0.16 -0.04 -0.03 -0.14 -0.01 0.10 -0.21 -0.03 0.02 0.03 0.02 -0.10 0.07 0.02 0.22 0.02 0.03 -0.17 0.04 0.01 -0.11 0.08 -0.01 -0.01 0.02 0.01 -0.03 -0.01 0.01 0.06 -0.01 0.00 0.16 0.09 -0.01 -0.08 0.05 0.01 -0.03 0.06 -0.02 -0.06 0.04 0.01 -0.04 0.03 -0.09 -0.04 0.03 -0.07 -0.06 -0.20 -0.05 -0.09 -0.18 -0.01 0.14 -0.30 -0.03 -0.01 0.12 0.03 0.35 -0.01 -0.00 0.25 0.18 0.04 0.15 0.02 0.05 -0.14 0.03 -0.00 -0.19 0.00 0.05 -0.19 0.06 -0.04 0.00 0.02 0.04 0.09 0.04 0.06 -0.06 -0.10 -0.05 0.05 0.08 0.07 0.10 0.02 0.03 0.05 -0.00 0.02 0.02 0.04 0.02 0.06 0.00 0.02 -0.05 0.02 0.04 0.05 0.05 0.05 0.18 0.04 -0.02 -0.03 0.00 -0.01 -0.14 -0.01 0.04 -0.03 0.02 -0.04 -0.13 -0.06 0.07 -0.09 -0.01 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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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; 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=Water) 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 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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF45 water 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 2331.2914132527 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 -0.0501533124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041959 0.000000 6.631828 5.934245 0.000000 5.351714 6.030221 2.275885 0.000000 4.511564 6.204363 2.233374 2.290028 0.000000 6.658903 1.411588 5.087788 4.894953 5.019784 0.000000 9.503617 3.643881 4.476400 5.382435 6.019679 3.995315 0.000000 2.746632 5.565215 4.357313 3.461024 2.509481 4.186613 6.805557 0.000000 4.543787 3.603722 5.366957 4.753379 4.283384 2.337056 5.996559 2.444220 0.000000 4.022892 4.186048 4.134700 3.571425 2.884078 2.828830 5.686962 1.392783 1.401022 0.000000 3.062561 6.528031 3.605568 2.837984 1.451242 5.196499 7.010225 1.519927 3.846442 2.549903 0.000000 1.769638 6.292410 5.735014 4.603375 3.803461 4.924463 8.001287 1.399534 2.774476 2.382035 2.538796 0.000000 4.016794 4.699499 6.534167 5.644100 5.140907 3.544148 7.351577 2.820925 1.398860 2.413656 4.340603 2.401677 0.000000 6.027105 2.235429 5.710304 5.417527 5.150495 1.284218 5.191903 3.790196 1.483503 2.495096 5.042707 4.257709 2.511085 0.000000 2.716241 5.952928 6.690261 5.580236 4.950891 4.689501 8.253101 2.443218 2.416672 2.776897 3.831510 1.390359 1.391006 3.783459 0.000000 6.940927 2.645297 7.036060 6.901962 6.447600 2.457735 6.060632 4.974775 2.601299 3.781631 6.292713 5.214009 3.099694 1.501093 4.459095 0.000000 8.828823 2.463504 4.596238 5.404247 5.699914 2.917032 1.339626 6.107173 4.978557 4.858578 6.538033 7.222614 6.327386 4.030034 7.333201 4.780297 0.000000 8.823534 1.430031 5.608122 5.883726 6.380968 2.313688 2.410732 6.230284 4.643203 4.903699 6.946878 7.136360 5.845317 3.464120 6.992252 4.067864 1.513596 0.000000 9.841148 4.760475 4.068396 5.458992 5.910256 4.964442 1.345467 7.153090 6.708826 6.170315 7.098045 8.453596 8.098627 6.067628 8.880330 6.969684 2.312874 3.664772 0.000000 8.476363 2.852564 4.374158 5.534472 5.254530 3.104713 2.401886 5.746070 4.732880 4.525695 6.134225 6.891817 6.096066 3.889194 7.055640 4.514404 1.394647 2.543138 2.748214 0.000000 9.551168 5.028691 3.775242 5.575637 5.474786 5.127077 2.395200 6.872261 6.575878 5.944880 6.735035 8.204991 7.969652 6.030295 8.696066 6.853856 2.727725 4.239582 1.397062 2.398844 0.000000 8.864812 4.233453 3.946699 5.614016 5.127119 4.322301 2.781386 6.168582 5.638843 5.142238 6.238831 7.429593 7.008794 5.037674 7.804108 5.717745 2.390043 3.799429 2.403688 1.390614 1.391194 0.000000 5.388470 5.904873 1.353318 1.227347 1.352725 4.810852 5.170130 3.258847 4.625651 3.309067 2.451031 4.575626 5.630383 5.260598 5.610611 6.671288 5.096667 5.809153 5.059078 4.939768 4.883609 4.822946 0.000000 10.793714 6.055547 4.636372 5.953162 6.725609 6.236574 2.427895 8.197171 7.962471 7.335135 7.971777 9.517031 9.331034 7.397297 10.034154 8.369818 3.668280 4.829401 1.502562 4.249941 2.529674 3.794991 5.699459 0.000000 7.742685 6.139562 1.446746 2.683615 3.563377 5.485898 3.941669 5.472167 6.215157 5.120497 4.819860 6.814680 7.428567 6.352705 7.687393 7.697617 4.467950 5.493754 3.448485 4.616277 3.580163 4.194952 2.375684 3.612046 0.000000 4.886975 3.823604 3.254222 3.152678 2.502882 2.583493 4.751019 2.141736 2.141027 1.081887 2.752960 3.368516 3.387035 2.676297 3.858511 4.016984 3.996045 4.298787 5.133810 3.624450 4.876285 4.134420 2.692029 6.306532 4.209958 0.000000 2.881319 7.327629 4.282457 3.818484 2.060465 6.021947 7.870524 2.145135 4.474119 3.276011 1.091032 2.795261 4.800743 5.722412 4.119444 6.832429 7.353189 7.822857 7.868408 6.792720 7.353371 6.790665 3.288687 8.763935 5.596541 3.542313 0.000000 2.979512 7.099813 3.928172 2.589517 2.073377 5.739595 7.438409 2.144333 4.449480 3.236321 1.091539 2.844615 4.816598 5.673224 4.164107 6.994489 7.094574 7.432806 7.549794 6.864566 7.337302 6.989483 2.631420 8.276620 4.942256 3.481711 1.751119 0.000000 4.856126 4.799058 7.491158 6.614405 6.198747 3.869815 7.837271 3.904012 2.162809 3.403016 5.423607 3.380028 1.083161 2.740751 2.139985 2.847495 6.744150 6.063344 8.691840 6.568916 8.613585 7.601709 6.639000 9.956688 8.319349 4.290180 5.860554 5.877770 0.000000 2.835046 6.834499 7.723633 6.511455 5.909756 5.629849 9.289435 3.417476 3.401191 3.859384 4.686779 2.148231 2.152756 4.660927 1.082576 5.134186 8.354132 7.928231 9.948488 8.090522 9.774044 8.863791 6.601755 11.097270 8.719076 4.941042 4.846240 4.908055 2.468999 0.000000 5.035077 6.223639 2.340775 3.152960 1.010866 5.152900 5.983947 2.987425 4.496782 3.165437 2.127178 4.269060 5.422342 5.235901 5.333494 6.401328 5.597129 6.422444 5.752240 4.926218 5.092248 4.635691 2.024047 6.657733 3.784177 2.655180 2.367156 2.957024 6.445895 6.304158 0.000000 6.542936 3.718573 7.540815 7.327696 6.648929 3.341060 7.038620 4.914715 2.685937 3.929078 6.303440 4.910464 2.743961 2.155098 4.006258 1.088192 5.758402 5.132494 7.875288 5.357020 7.650559 6.454148 7.063825 9.289991 8.345032 4.380694 6.704730 7.030971 2.332028 4.537218 6.583971 0.000000 7.643271 2.570225 7.041225 7.252004 6.653166 2.760744 5.760853 5.512528 3.316224 4.260416 6.694087 5.920544 4.007083 2.129775 5.307361 1.093829 4.427917 3.896595 6.586087 3.973863 6.354016 5.138379 6.874789 8.039526 7.691337 4.268273 7.187503 7.489338 3.859674 6.032208 6.455999 1.774796 0.000000 7.629712 2.673139 7.754419 7.477332 7.288351 2.807067 6.302893 5.760812 3.319147 4.572624 7.114295 5.916615 3.653149 2.145374 5.039703 1.093589 5.071589 4.064770 7.352710 5.058760 7.410299 6.362666 7.382538 8.694036 8.272236 4.813503 7.725758 7.720918 3.169079 5.609889 7.321641 1.778650 1.759261 0.000000 8.709718 2.078515 5.567028 5.504819 6.380983 2.541557 2.571867 6.209827 4.774630 4.977208 6.890272 7.085234 5.912549 3.774452 6.976953 4.586219 2.147305 1.093483 3.886201 3.354153 4.698697 4.484515 5.653030 4.815342 5.288133 4.430538 7.852557 7.222184 6.159465 7.890439 6.585928 5.620013 4.641481 4.484815 0.000000 9.840262 2.005871 6.587267 6.951354 7.441061 3.222669 2.855671 7.269970 5.539479 5.920499 8.021082 8.128693 6.670246 4.232636 7.888899 4.522936 2.149898 1.093325 4.090320 3.118660 4.718051 4.323899 6.869537 5.161894 6.390215 5.342318 8.876610 8.523120 6.759344 8.783100 7.432945 5.608891 4.222115 4.343693 1.773626 0.000000 8.129262 2.517977 4.936838 5.918179 5.380772 2.770351 3.370942 5.474033 4.181943 4.197589 6.064816 6.488996 5.469550 3.247421 6.504349 3.637330 2.154889 2.765141 3.829352 1.081785 3.390891 2.160971 5.300497 5.330422 5.402360 3.468681 6.646766 6.881846 5.855233 7.496596 5.009059 4.421624 2.990759 4.271395 3.686185 3.295315 0.000000 10.035730 6.092460 3.945240 5.982632 5.753905 6.126020 3.366540 7.441177 7.404342 6.649292 7.110156 8.807498 8.782099 6.972631 9.411231 7.804839 3.810295 5.321245 2.152988 3.389527 1.083150 2.158473 5.200299 2.742906 3.731265 5.573866 7.634692 7.700986 9.482295 10.490585 5.290201 8.545597 7.281622 8.416483 5.748432 5.778384 4.302827 0.000000 8.840010 4.892553 4.241157 6.053982 5.153028 4.892179 3.865623 6.243655 5.861059 5.320694 6.251412 7.477405 7.167997 5.380986 7.890265 5.943407 3.381742 4.690435 3.392651 2.153077 2.153853 1.084247 5.104249 4.679513 4.748837 4.373356 6.639196 7.103532 7.781558 8.928359 4.478636 6.541106 5.288715 6.707503 5.437637 5.197957 2.502404 2.497615 0.000000 11.668682 6.297940 5.683275 6.860604 7.725566 6.682511 2.708881 9.046348 8.597264 8.102175 8.924601 10.328100 9.956223 7.888429 10.748672 8.758518 3.988938 4.961488 2.147063 4.740578 3.274822 4.445683 6.687700 1.093725 4.638279 7.101481 9.747847 9.221762 10.498764 11.798117 7.670861 9.736469 8.396445 8.969430 4.930750 5.075587 5.795446 3.544634 5.366148 0.000000 11.200982 6.904230 4.761348 6.353644 6.927236 7.030545 3.347333 8.645647 8.609393 7.872919 8.266349 10.008207 9.987208 8.124797 10.620912 9.091602 4.465069 5.753217 2.155962 4.781853 2.637857 4.023567 5.966700 1.090987 3.785590 6.812828 8.968269 8.594349 10.667287 11.695679 6.763765 9.964125 8.704153 9.500038 5.822502 6.092606 5.852775 2.396237 4.723141 1.775314 0.000000 10.401949 6.216972 4.319306 5.330934 6.424944 6.225081 2.747849 7.909558 7.843232 7.150044 7.620504 9.207710 9.166109 7.409156 9.780554 8.516752 4.004335 5.005939 2.142222 4.721245 3.218180 4.395242 5.263371 1.094559 3.078870 6.169425 8.470693 7.789451 9.831936 10.825266 6.512932 9.420304 8.323035 8.819204 4.764596 5.465757 5.774036 3.458479 5.298659 1.763689 1.772507 0.000000 7.795931 5.347354 2.091485 2.706906 3.940756 4.771887 3.173296 5.410475 5.784581 4.862916 5.038839 6.706257 7.023311 5.764514 7.421901 7.111205 3.741567 4.609898 3.000594 4.169649 3.477869 4.042813 2.693280 3.259980 1.089630 3.962949 5.940783 5.150260 7.833693 8.454261 4.246870 7.842909 7.146138 7.575344 4.291180 5.501705 4.976890 3.907212 4.790388 4.167485 3.742916 2.645107 0.000000 8.618025 6.478778 2.024356 3.736649 4.256320 6.006860 3.831557 6.282052 6.905608 5.847940 5.618679 7.659400 8.181318 6.906300 8.511376 8.150969 4.496714 5.722001 2.993473 4.545698 2.979314 3.849105 3.245787 2.996306 1.086409 4.856557 6.296744 5.849646 9.046980 9.563971 4.247631 8.834134 8.004421 8.743514 5.649767 6.509451 5.431351 2.886414 4.361504 4.077723 2.917866 2.674971 1.785725 0.000000 7.867470 7.034959 2.092577 2.664819 3.897689 6.303168 4.857872 5.862959 6.869161 5.718752 5.042706 7.137597 7.986163 7.143369 8.102302 8.546662 5.462361 6.385442 4.384363 5.689296 4.606791 5.281156 2.663523 4.277281 1.090764 4.923735 5.802334 4.943007 8.910029 9.086669 4.281894 9.158275 8.624324 9.097677 6.050774 7.288074 6.457429 4.655264 5.805451 5.253838 4.382742 3.553352 1.789112 1.787014 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:-5.3859,-1.2106,-.0141;1.3951,3.0793,-.5503;1.0489,-2.7821,.3099;-.4153,-2.6061,-1.4236;-1.1142,-2.4437,.7512;.3209,2.1663,-.6221;3.9401,.4768,-.7189;-2.7178,-.5943,.1983;-1.8919,1.6941,-.0369;-1.6735,.3271,.179;-2.4843,-2.0758,.4452;-4.0093,-.0986,-.0138;-3.2004,2.1533,-.2204;-.7396,2.628,-.064;-4.2611,1.2534,-.218;-.8291,3.9944,.551;3.0714,1.32,-.1453;2.5808,2.4427,-1.0341;4.4326,-.5437,.0065;2.6545,1.1927,1.1795;4.0578,-.7465,1.337;3.1582,.1347,1.9283;-.1839,-2.6009,-.2182;5.3833,-1.4754,-.6905;2.1173,-3.0171,-.6369;-.662,-.0142,.3543;-3.1056,-2.4063,1.279;-2.8065,-2.6426,-.4302;-3.3995,3.205,-.3861;-5.2749,1.5992,-.3751;-.7773,-2.3038,1.6939;-1.7995,4.1646,1.0131;-.0514,4.0999,1.313;-.6483,4.767,-.2016;2.4215,2.0698,-2.0496;3.3248,3.2428,-1.073;1.9501,1.8966,1.6022;4.4603,-1.5863,1.89;2.8511,-.0033,2.959;6.2276,-.9206,-1.1096;5.768,-2.2362,-.0099;4.8776,-1.9785,-1.5207;2.2489,-2.1486,-1.2816;3.0053,-3.1747,-.0312;1.9046,-3.9037,-1.2356; 0.2933908 0.1344975 0.0998571 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= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527310444 -1548.45527310 1 1.542807759918e+03 -8.294041844384e+03 2.871526201011e+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. PT486.800S 2022-05-14T01:12:59.000 -101.56148 -19.17340 -19.17147 -19.11202 -14.36285 -14.34718 -14.31173 -10.33173 -10.24470 -10.22632 -10.22394 -10.21942 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17470 -10.16875 -10.15938 -9.47615 -7.24050 -7.23118 -7.23069 -1.11757 -1.09502 -1.02615 -0.95105 -0.94467 -0.90799 -0.89354 -0.84372 -0.80426 -0.79525 -0.78834 -0.75607 -0.74025 -0.72466 -0.70960 -0.68803 -0.68553 -0.63084 -0.62300 -0.61310 -0.59884 -0.59080 -0.56145 -0.55454 -0.52809 -0.51330 -0.51189 -0.50059 -0.49260 -0.49116 -0.48248 -0.47559 -0.46145 -0.45692 -0.45123 -0.44513 -0.43994 -0.43756 -0.43335 -0.42671 -0.42216 -0.41817 -0.41033 -0.40455 -0.40103 -0.39066 -0.38668 -0.38155 -0.37548 -0.37235 -0.36853 -0.36501 -0.35940 -0.35716 -0.34422 -0.32532 -0.31631 -0.30409 -0.29224 -0.28961 -0.28144 -0.27661 -0.26771 -0.26569 -0.25293 -0.24026 -0.05275 -0.03581 -0.02570 -0.01836 -0.00008 0.00329 0.01118 0.01364 0.01718 0.01929 0.02442 0.02773 0.03248 0.03675 0.03898 0.04148 0.04572 0.04891 0.05451 0.05601 0.06057 0.06135 0.06506 0.06970 0.07285 0.07625 0.07875 0.07930 0.08284 0.09001 0.09286 0.09556 0.09724 0.10195 0.10399 0.10946 0.11151 0.11673 0.11846 0.11901 0.12127 0.12466 0.13025 0.13121 0.13318 0.13741 0.14075 0.14650 0.14742 0.14987 0.15401 0.15571 0.15907 0.15989 0.16265 0.16628 0.17049 0.17233 0.17650 0.17750 0.17825 0.17926 0.18059 0.18955 0.19033 0.19196 0.19399 0.19624 0.19884 0.20326 0.20743 0.20874 0.20933 0.21245 0.21567 0.21791 0.22204 0.22434 0.22540 0.22896 0.23227 0.23452 0.23634 0.23775 0.24095 0.24292 0.24619 0.24721 0.25051 0.25201 0.25412 0.25483 0.26087 0.26129 0.26362 0.26696 0.26877 0.27225 0.27472 0.28034 0.28074 0.28429 0.28599 0.28953 0.29227 0.29563 0.29708 0.29939 0.30154 0.30594 0.30816 0.30986 0.31494 0.31888 0.32225 0.32422 0.32647 0.33122 0.33396 0.33573 0.33997 0.34226 0.34795 0.35353 0.35494 0.35775 0.36521 0.37112 0.37456 0.37732 0.38391 0.38500 0.38799 0.39503 0.39944 0.40422 0.41070 0.41155 0.41842 0.42222 0.42782 0.43275 0.44218 0.44679 0.45554 0.46243 0.46476 0.47371 0.47883 0.48372 0.48958 0.49583 0.49899 0.50842 0.51907 0.52402 0.52771 0.53376 0.54338 0.54685 0.55369 0.55419 0.55787 0.56443 0.56883 0.57096 0.57758 0.57979 0.59170 0.59397 0.59697 0.59821 0.60716 0.61311 0.62064 0.62577 0.62773 0.63331 0.63821 0.64449 0.64491 0.64944 0.65325 0.66149 0.66900 0.67181 0.67900 0.67925 0.68697 0.69002 0.69167 0.69657 0.70417 0.70995 0.71398 0.71459 0.71572 0.72308 0.72860 0.72989 0.73350 0.73714 0.74182 0.74823 0.75387 0.75945 0.76278 0.76803 0.77327 0.77695 0.78165 0.78301 0.79047 0.80216 0.81216 0.82393 0.82970 0.84628 0.84748 0.85864 0.85922 0.86460 0.87255 0.87562 0.87658 0.88430 0.89341 0.89482 0.89891 0.90698 0.91164 0.91759 0.92217 0.92470 0.92989 0.94192 0.95316 0.95600 0.95649 0.96624 0.96911 0.97959 0.98128 0.99593 1.00176 1.00506 1.01183 1.02276 1.02508 1.03259 1.04088 1.04776 1.06147 1.06469 1.07150 1.07982 1.08771 1.10225 1.10423 1.11106 1.12242 1.13001 1.13690 1.15561 1.16974 1.17598 1.18265 1.18944 1.19248 1.19936 1.21093 1.22128 1.23532 1.23694 1.25364 1.26658 1.27616 1.28909 1.29228 1.30122 1.30844 1.31303 1.32358 1.33169 1.34182 1.34598 1.36214 1.37179 1.39544 1.39985 1.41072 1.41582 1.42558 1.42890 1.44426 1.45029 1.46614 1.47085 1.47935 1.48114 1.49129 1.50026 1.51293 1.52459 1.53220 1.54834 1.55721 1.55780 1.56349 1.56488 1.57117 1.57571 1.58686 1.59370 1.59897 1.60394 1.61143 1.61300 1.61970 1.62799 1.63550 1.64721 1.64888 1.65343 1.65516 1.67427 1.68557 1.69238 1.69484 1.70262 1.71060 1.71448 1.72744 1.73132 1.73770 1.74036 1.74699 1.75149 1.76071 1.77943 1.78492 1.78611 1.79296 1.80042 1.80365 1.82271 1.84165 1.85626 1.86126 1.86373 1.86777 1.87564 1.87964 1.88197 1.89191 1.89688 1.90306 1.91066 1.91375 1.91974 1.92680 1.95007 1.95406 1.96502 1.96882 1.97228 1.98467 2.00134 2.00653 2.01471 2.01883 2.04304 2.04989 2.05253 2.07267 2.07854 2.09122 2.10788 2.11093 2.11878 2.12394 2.14366 2.15371 2.16695 2.17195 2.17874 2.18769 2.20278 2.20604 2.21296 2.22870 2.24039 2.24312 2.25782 2.27735 2.29293 2.30208 2.32809 2.34127 2.34990 2.37371 2.39271 2.40541 2.41196 2.42680 2.43830 2.44157 2.45195 2.45840 2.46629 2.47620 2.48257 2.48678 2.50356 2.51372 2.51969 2.53072 2.54152 2.54488 2.56298 2.56396 2.57332 2.57940 2.58966 2.59453 2.60045 2.61095 2.62305 2.62972 2.64406 2.65738 2.66117 2.66998 2.67976 2.68170 2.69331 2.69642 2.70364 2.71389 2.72651 2.73474 2.73908 2.75198 2.76242 2.76637 2.76971 2.78662 2.79739 2.79977 2.80824 2.80928 2.82251 2.83620 2.84561 2.85133 2.86060 2.86238 2.87554 2.88930 2.89620 2.90722 2.92110 2.92448 2.94097 2.94434 2.94709 2.95808 2.97210 2.99860 3.00382 3.01188 3.02261 3.02358 3.04932 3.05485 3.06021 3.07275 3.08858 3.09634 3.10470 3.10964 3.12542 3.15551 3.17420 3.17988 3.22153 3.22805 3.23648 3.24575 3.26808 3.31278 3.34504 3.35272 3.36136 3.36763 3.40287 3.41567 3.45070 3.46214 3.49819 3.51887 3.53375 3.56197 3.58686 3.59351 3.62898 3.65914 3.70005 3.79801 3.80202 3.81350 3.82416 3.83552 3.83831 3.84068 3.85314 3.85673 3.90255 3.91222 3.94869 3.98284 3.98873 3.99389 4.01947 4.05082 4.06077 4.08416 4.10205 4.13901 4.19346 4.22042 4.26542 4.28862 4.32338 4.45919 4.49197 4.51021 4.72654 4.82211 4.84868 4.95943 5.07081 5.10195 5.10727 5.22508 5.26705 5.41181 5.48960 5.70652 5.73789 5.87043 9.79798 23.53952 23.70879 23.83308 23.86779 23.88897 23.89993 23.91529 23.92334 23.93478 23.95787 23.97687 23.99271 24.02317 24.04118 24.08702 24.09260 24.15909 24.16570 25.85105 26.19320 26.66341 35.57100 35.60946 35.69093 49.90882 49.93748 50.02065 215.79394 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 0.413900 0.017105 -0.139875 -0.443199 -0.289160 -0.191520 -0.071212 0.125524 0.614634 -0.226173 -0.545712 0.331170 -0.672184 -0.247022 -0.436288 -0.698940 -0.403968 -0.136414 0.186961 0.330139 -0.233917 -0.550117 -0.040758 -0.385174 -0.199435 0.203010 0.212974 0.226374 0.178824 0.184910 0.332188 0.178615 0.187104 0.198682 0.193414 0.211096 0.169747 0.163776 0.171642 0.171678 0.164098 0.189287 0.183075 0.189422 0.181718 -0.00000 0.8029 1.4330 6.9764 7.1672 -145.9790 -140.7843 -155.7603 -20.5141 1.2022 -6.8844 1.5289 6.7236 -8.2524 -20.5141 1.2022 -6.8844 41.7318 20.8145 31.7286 -4.2602 -20.4382 15.0782 10.2812 -1.9257 18.8802 12.3788 -9270.6366 -3881.4602 -718.2509 -366.3846 76.4604 -127.4162 -19.8648 15.7434 -51.0310 -1972.7682 -1705.0248 -810.5890 -53.5199 -46.4083 2.4788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-05-14T00:00:00.000 0 Wavefunction pyribencarb CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4552731 RMSD=4.582e-09 Dipole=0.2342797,-0.8250959,-2.6861722 Quadrupole=-1.7555943,6.4217473,-4.666153,14.1953464,-2.1572854,-7.2364435 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983870109 0.7099564583 0.2665229895 0 1.7762331135 -2.8767468929 0.8440116182 0 0.8354534502 2.8040099426 -0.5909796104 0 -0.5196582219 2.6856821018 1.2336632972 0 -1.3047107472 2.2290306497 -0.8685718122 0 0.6251546717 -2.0606704738 0.8842301399 0 4.0686359607 -0.0551400877 0.5964347651 0 -2.6973369599 0.3143988213 -0.0365418806 0 -1.6481453708 -1.8528553404 0.3834819005 0 -1.5708953411 -0.5030283912 0.0162475835 0 -2.617345302 1.7755866103 -0.4472848192 0 -3.9243117522 -0.2686113426 0.3000979784 0 -2.896888368 -2.4043079079 0.6890140769 0 -0.4126754884 -2.672188372 0.4390678379 0 -4.036860345 -1.6078916356 0.6561289241 0 -0.402197054 -4.0992858464 -0.0262963468 0 3.2568668124 -1.0290533686 0.16385978 0 2.9183621318 -2.0888697372 1.1901031502 0 4.4265417966 0.9213165247 -0.2572151359 0 2.7659553591 -1.0824425823 -1.1404392143 0 3.9701338027 0.9457274769 -1.5773966474 0 3.1303384944 -0.0704498022 -2.0218606022 0 -0.3475432228 2.5715899429 0.023812187 0 5.3175406861 2.003345042 0.2841053844 0 1.9215006557 3.2335244389 0.2628904547 0 -0.6059026315 -0.0938091055 -0.251722388 0 -3.3068569218 1.9580252922 -1.2729004508 0 -2.9488729788 2.4022568722 0.3826734292 0 -2.9872370046 -3.4456682094 0.9729930813 0 -5.0045283854 -2.0236692846 0.9065632696 0 -1.0022537877 2.0191511287 -1.8100181258 0 -1.3734293131 -4.4037921288 -0.4111946086 0 0.3440634666 -4.2163973476 -0.8173981846 0 -0.1127636748 -4.767359225 0.7896955406 0 2.7739436604 -1.6246860339 2.1695834678 0 3.7357788474 -2.8108101618 1.2675118543 0 2.1117035207 -1.8875388417 -1.4470872857 0 4.2640770549 1.7537602799 -2.236103461 0 2.7619366063 -0.0718437949 -3.0416004837 0 6.2298695982 1.5741712785 0.7080156301 0 5.5949986785 2.717881385 -0.4922368158 0 4.8074027429 2.5458024263 1.0863266313 0 2.1658311094 2.4545432214 0.9845443868 0 2.7601498572 3.4036030803 -0.4064572411 0 1.6552163961 4.1568697137 0.7789247035 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=Water) 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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF45 water 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 2331.2914132527 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 -0.0501533124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041959 0.000000 6.631828 5.934245 0.000000 5.351714 6.030221 2.275885 0.000000 4.511564 6.204363 2.233374 2.290028 0.000000 6.658903 1.411588 5.087788 4.894953 5.019784 0.000000 9.503617 3.643881 4.476400 5.382435 6.019679 3.995315 0.000000 2.746632 5.565215 4.357313 3.461024 2.509481 4.186613 6.805557 0.000000 4.543787 3.603722 5.366957 4.753379 4.283384 2.337056 5.996559 2.444220 0.000000 4.022892 4.186048 4.134700 3.571425 2.884078 2.828830 5.686962 1.392783 1.401022 0.000000 3.062561 6.528031 3.605568 2.837984 1.451242 5.196499 7.010225 1.519927 3.846442 2.549903 0.000000 1.769638 6.292410 5.735014 4.603375 3.803461 4.924463 8.001287 1.399534 2.774476 2.382035 2.538796 0.000000 4.016794 4.699499 6.534167 5.644100 5.140907 3.544148 7.351577 2.820925 1.398860 2.413656 4.340603 2.401677 0.000000 6.027105 2.235429 5.710304 5.417527 5.150495 1.284218 5.191903 3.790196 1.483503 2.495096 5.042707 4.257709 2.511085 0.000000 2.716241 5.952928 6.690261 5.580236 4.950891 4.689501 8.253101 2.443218 2.416672 2.776897 3.831510 1.390359 1.391006 3.783459 0.000000 6.940927 2.645297 7.036060 6.901962 6.447600 2.457735 6.060632 4.974775 2.601299 3.781631 6.292713 5.214009 3.099694 1.501093 4.459095 0.000000 8.828823 2.463504 4.596238 5.404247 5.699914 2.917032 1.339626 6.107173 4.978557 4.858578 6.538033 7.222614 6.327386 4.030034 7.333201 4.780297 0.000000 8.823534 1.430031 5.608122 5.883726 6.380968 2.313688 2.410732 6.230284 4.643203 4.903699 6.946878 7.136360 5.845317 3.464120 6.992252 4.067864 1.513596 0.000000 9.841148 4.760475 4.068396 5.458992 5.910256 4.964442 1.345467 7.153090 6.708826 6.170315 7.098045 8.453596 8.098627 6.067628 8.880330 6.969684 2.312874 3.664772 0.000000 8.476363 2.852564 4.374158 5.534472 5.254530 3.104713 2.401886 5.746070 4.732880 4.525695 6.134225 6.891817 6.096066 3.889194 7.055640 4.514404 1.394647 2.543138 2.748214 0.000000 9.551168 5.028691 3.775242 5.575637 5.474786 5.127077 2.395200 6.872261 6.575878 5.944880 6.735035 8.204991 7.969652 6.030295 8.696066 6.853856 2.727725 4.239582 1.397062 2.398844 0.000000 8.864812 4.233453 3.946699 5.614016 5.127119 4.322301 2.781386 6.168582 5.638843 5.142238 6.238831 7.429593 7.008794 5.037674 7.804108 5.717745 2.390043 3.799429 2.403688 1.390614 1.391194 0.000000 5.388470 5.904873 1.353318 1.227347 1.352725 4.810852 5.170130 3.258847 4.625651 3.309067 2.451031 4.575626 5.630383 5.260598 5.610611 6.671288 5.096667 5.809153 5.059078 4.939768 4.883609 4.822946 0.000000 10.793714 6.055547 4.636372 5.953162 6.725609 6.236574 2.427895 8.197171 7.962471 7.335135 7.971777 9.517031 9.331034 7.397297 10.034154 8.369818 3.668280 4.829401 1.502562 4.249941 2.529674 3.794991 5.699459 0.000000 7.742685 6.139562 1.446746 2.683615 3.563377 5.485898 3.941669 5.472167 6.215157 5.120497 4.819860 6.814680 7.428567 6.352705 7.687393 7.697617 4.467950 5.493754 3.448485 4.616277 3.580163 4.194952 2.375684 3.612046 0.000000 4.886975 3.823604 3.254222 3.152678 2.502882 2.583493 4.751019 2.141736 2.141027 1.081887 2.752960 3.368516 3.387035 2.676297 3.858511 4.016984 3.996045 4.298787 5.133810 3.624450 4.876285 4.134420 2.692029 6.306532 4.209958 0.000000 2.881319 7.327629 4.282457 3.818484 2.060465 6.021947 7.870524 2.145135 4.474119 3.276011 1.091032 2.795261 4.800743 5.722412 4.119444 6.832429 7.353189 7.822857 7.868408 6.792720 7.353371 6.790665 3.288687 8.763935 5.596541 3.542313 0.000000 2.979512 7.099813 3.928172 2.589517 2.073377 5.739595 7.438409 2.144333 4.449480 3.236321 1.091539 2.844615 4.816598 5.673224 4.164107 6.994489 7.094574 7.432806 7.549794 6.864566 7.337302 6.989483 2.631420 8.276620 4.942256 3.481711 1.751119 0.000000 4.856126 4.799058 7.491158 6.614405 6.198747 3.869815 7.837271 3.904012 2.162809 3.403016 5.423607 3.380028 1.083161 2.740751 2.139985 2.847495 6.744150 6.063344 8.691840 6.568916 8.613585 7.601709 6.639000 9.956688 8.319349 4.290180 5.860554 5.877770 0.000000 2.835046 6.834499 7.723633 6.511455 5.909756 5.629849 9.289435 3.417476 3.401191 3.859384 4.686779 2.148231 2.152756 4.660927 1.082576 5.134186 8.354132 7.928231 9.948488 8.090522 9.774044 8.863791 6.601755 11.097270 8.719076 4.941042 4.846240 4.908055 2.468999 0.000000 5.035077 6.223639 2.340775 3.152960 1.010866 5.152900 5.983947 2.987425 4.496782 3.165437 2.127178 4.269060 5.422342 5.235901 5.333494 6.401328 5.597129 6.422444 5.752240 4.926218 5.092248 4.635691 2.024047 6.657733 3.784177 2.655180 2.367156 2.957024 6.445895 6.304158 0.000000 6.542936 3.718573 7.540815 7.327696 6.648929 3.341060 7.038620 4.914715 2.685937 3.929078 6.303440 4.910464 2.743961 2.155098 4.006258 1.088192 5.758402 5.132494 7.875288 5.357020 7.650559 6.454148 7.063825 9.289991 8.345032 4.380694 6.704730 7.030971 2.332028 4.537218 6.583971 0.000000 7.643271 2.570225 7.041225 7.252004 6.653166 2.760744 5.760853 5.512528 3.316224 4.260416 6.694087 5.920544 4.007083 2.129775 5.307361 1.093829 4.427917 3.896595 6.586087 3.973863 6.354016 5.138379 6.874789 8.039526 7.691337 4.268273 7.187503 7.489338 3.859674 6.032208 6.455999 1.774796 0.000000 7.629712 2.673139 7.754419 7.477332 7.288351 2.807067 6.302893 5.760812 3.319147 4.572624 7.114295 5.916615 3.653149 2.145374 5.039703 1.093589 5.071589 4.064770 7.352710 5.058760 7.410299 6.362666 7.382538 8.694036 8.272236 4.813503 7.725758 7.720918 3.169079 5.609889 7.321641 1.778650 1.759261 0.000000 8.709718 2.078515 5.567028 5.504819 6.380983 2.541557 2.571867 6.209827 4.774630 4.977208 6.890272 7.085234 5.912549 3.774452 6.976953 4.586219 2.147305 1.093483 3.886201 3.354153 4.698697 4.484515 5.653030 4.815342 5.288133 4.430538 7.852557 7.222184 6.159465 7.890439 6.585928 5.620013 4.641481 4.484815 0.000000 9.840262 2.005871 6.587267 6.951354 7.441061 3.222669 2.855671 7.269970 5.539479 5.920499 8.021082 8.128693 6.670246 4.232636 7.888899 4.522936 2.149898 1.093325 4.090320 3.118660 4.718051 4.323899 6.869537 5.161894 6.390215 5.342318 8.876610 8.523120 6.759344 8.783100 7.432945 5.608891 4.222115 4.343693 1.773626 0.000000 8.129262 2.517977 4.936838 5.918179 5.380772 2.770351 3.370942 5.474033 4.181943 4.197589 6.064816 6.488996 5.469550 3.247421 6.504349 3.637330 2.154889 2.765141 3.829352 1.081785 3.390891 2.160971 5.300497 5.330422 5.402360 3.468681 6.646766 6.881846 5.855233 7.496596 5.009059 4.421624 2.990759 4.271395 3.686185 3.295315 0.000000 10.035730 6.092460 3.945240 5.982632 5.753905 6.126020 3.366540 7.441177 7.404342 6.649292 7.110156 8.807498 8.782099 6.972631 9.411231 7.804839 3.810295 5.321245 2.152988 3.389527 1.083150 2.158473 5.200299 2.742906 3.731265 5.573866 7.634692 7.700986 9.482295 10.490585 5.290201 8.545597 7.281622 8.416483 5.748432 5.778384 4.302827 0.000000 8.840010 4.892553 4.241157 6.053982 5.153028 4.892179 3.865623 6.243655 5.861059 5.320694 6.251412 7.477405 7.167997 5.380986 7.890265 5.943407 3.381742 4.690435 3.392651 2.153077 2.153853 1.084247 5.104249 4.679513 4.748837 4.373356 6.639196 7.103532 7.781558 8.928359 4.478636 6.541106 5.288715 6.707503 5.437637 5.197957 2.502404 2.497615 0.000000 11.668682 6.297940 5.683275 6.860604 7.725566 6.682511 2.708881 9.046348 8.597264 8.102175 8.924601 10.328100 9.956223 7.888429 10.748672 8.758518 3.988938 4.961488 2.147063 4.740578 3.274822 4.445683 6.687700 1.093725 4.638279 7.101481 9.747847 9.221762 10.498764 11.798117 7.670861 9.736469 8.396445 8.969430 4.930750 5.075587 5.795446 3.544634 5.366148 0.000000 11.200982 6.904230 4.761348 6.353644 6.927236 7.030545 3.347333 8.645647 8.609393 7.872919 8.266349 10.008207 9.987208 8.124797 10.620912 9.091602 4.465069 5.753217 2.155962 4.781853 2.637857 4.023567 5.966700 1.090987 3.785590 6.812828 8.968269 8.594349 10.667287 11.695679 6.763765 9.964125 8.704153 9.500038 5.822502 6.092606 5.852775 2.396237 4.723141 1.775314 0.000000 10.401949 6.216972 4.319306 5.330934 6.424944 6.225081 2.747849 7.909558 7.843232 7.150044 7.620504 9.207710 9.166109 7.409156 9.780554 8.516752 4.004335 5.005939 2.142222 4.721245 3.218180 4.395242 5.263371 1.094559 3.078870 6.169425 8.470693 7.789451 9.831936 10.825266 6.512932 9.420304 8.323035 8.819204 4.764596 5.465757 5.774036 3.458479 5.298659 1.763689 1.772507 0.000000 7.795931 5.347354 2.091485 2.706906 3.940756 4.771887 3.173296 5.410475 5.784581 4.862916 5.038839 6.706257 7.023311 5.764514 7.421901 7.111205 3.741567 4.609898 3.000594 4.169649 3.477869 4.042813 2.693280 3.259980 1.089630 3.962949 5.940783 5.150260 7.833693 8.454261 4.246870 7.842909 7.146138 7.575344 4.291180 5.501705 4.976890 3.907212 4.790388 4.167485 3.742916 2.645107 0.000000 8.618025 6.478778 2.024356 3.736649 4.256320 6.006860 3.831557 6.282052 6.905608 5.847940 5.618679 7.659400 8.181318 6.906300 8.511376 8.150969 4.496714 5.722001 2.993473 4.545698 2.979314 3.849105 3.245787 2.996306 1.086409 4.856557 6.296744 5.849646 9.046980 9.563971 4.247631 8.834134 8.004421 8.743514 5.649767 6.509451 5.431351 2.886414 4.361504 4.077723 2.917866 2.674971 1.785725 0.000000 7.867470 7.034959 2.092577 2.664819 3.897689 6.303168 4.857872 5.862959 6.869161 5.718752 5.042706 7.137597 7.986163 7.143369 8.102302 8.546662 5.462361 6.385442 4.384363 5.689296 4.606791 5.281156 2.663523 4.277281 1.090764 4.923735 5.802334 4.943007 8.910029 9.086669 4.281894 9.158275 8.624324 9.097677 6.050774 7.288074 6.457429 4.655264 5.805451 5.253838 4.382742 3.553352 1.789112 1.787014 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:-5.3859,-1.2106,-.0141;1.3951,3.0793,-.5503;1.0489,-2.7821,.3099;-.4153,-2.6061,-1.4236;-1.1142,-2.4437,.7512;.3209,2.1663,-.6221;3.9401,.4768,-.7189;-2.7178,-.5943,.1983;-1.8919,1.6941,-.0369;-1.6735,.3271,.179;-2.4843,-2.0758,.4452;-4.0093,-.0986,-.0138;-3.2004,2.1533,-.2204;-.7396,2.628,-.064;-4.2611,1.2534,-.218;-.8291,3.9944,.551;3.0714,1.32,-.1453;2.5808,2.4427,-1.0341;4.4326,-.5437,.0065;2.6545,1.1927,1.1795;4.0578,-.7465,1.337;3.1582,.1347,1.9283;-.1839,-2.6009,-.2182;5.3833,-1.4754,-.6905;2.1173,-3.0171,-.6369;-.662,-.0142,.3543;-3.1056,-2.4063,1.279;-2.8065,-2.6426,-.4302;-3.3995,3.205,-.3861;-5.2749,1.5992,-.3751;-.7773,-2.3038,1.6939;-1.7995,4.1646,1.0131;-.0514,4.0999,1.313;-.6483,4.767,-.2016;2.4215,2.0698,-2.0496;3.3248,3.2428,-1.073;1.9501,1.8966,1.6022;4.4603,-1.5863,1.89;2.8511,-.0033,2.959;6.2276,-.9206,-1.1096;5.768,-2.2362,-.0099;4.8776,-1.9785,-1.5207;2.2489,-2.1486,-1.2816;3.0053,-3.1747,-.0312;1.9046,-3.9037,-1.2356; 0.2933908 0.1344975 0.0998571 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= 1.35D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.97D-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= 698 698 698 698 698 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45527310444 -1548.45527310 1 1.542807759918e+03 -8.294041844384e+03 2.871526201011e+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 4.6254 268.05 0.4259 0.000 95 96 0.67539 -1548.28529364 2 Singlet-A 4.8075 257.90 0.0119 0.000 93 96 0.44845 94 96 -0.26724 95 98 0.42204 3 Singlet-A 4.8650 254.85 0.0297 0.000 88 96 -0.10902 93 96 0.18365 94 96 0.62446 95 98 0.19620 4 Singlet-A 4.9153 252.24 0.0842 0.000 92 96 -0.23762 92 97 -0.42291 93 97 0.12096 95 96 -0.12114 95 97 0.46932 5 Singlet-A 5.0641 244.83 0.0026 0.000 90 97 0.14249 92 96 0.30276 92 97 0.35248 95 97 0.49061 6 Singlet-A 5.1868 239.04 0.0735 0.000 89 99 0.20426 94 97 0.64320 7 Singlet-A 5.3379 232.27 0.0155 0.000 88 96 0.34973 89 96 -0.14306 92 96 0.40838 92 97 -0.26545 92 99 0.18163 95 98 -0.10704 95 99 -0.13644 8 Singlet-A 5.3459 231.93 0.0166 0.000 88 96 0.18593 91 96 0.30194 92 99 -0.26204 93 96 0.28110 95 98 -0.25252 95 99 0.32882 9 Singlet-A 5.3776 230.56 0.0106 0.000 91 96 0.42665 92 96 -0.18353 92 97 0.12007 92 99 0.24511 93 96 0.18509 95 99 -0.38553 10 Singlet-A 5.4408 227.88 0.0056 0.000 88 96 -0.30497 90 96 -0.21648 91 96 0.38752 92 96 0.28581 92 97 -0.17965 93 96 -0.13590 95 99 0.19404 PT22301.400S 2022-05-14T02:02:07.000 -101.56148 -19.17340 -19.17147 -19.11202 -14.36285 -14.34718 -14.31173 -10.33173 -10.24470 -10.22632 -10.22394 -10.21942 -10.21704 -10.21663 -10.21604 -10.20372 -10.19893 -10.19068 -10.18802 -10.18749 -10.18654 -10.17595 -10.17470 -10.16875 -10.15938 -9.47615 -7.24050 -7.23118 -7.23069 -1.11757 -1.09502 -1.02615 -0.95105 -0.94467 -0.90799 -0.89354 -0.84372 -0.80426 -0.79525 -0.78834 -0.75607 -0.74025 -0.72466 -0.70960 -0.68803 -0.68553 -0.63084 -0.62300 -0.61310 -0.59884 -0.59080 -0.56145 -0.55454 -0.52809 -0.51330 -0.51189 -0.50059 -0.49260 -0.49116 -0.48248 -0.47559 -0.46145 -0.45692 -0.45123 -0.44513 -0.43994 -0.43756 -0.43335 -0.42671 -0.42216 -0.41817 -0.41033 -0.40455 -0.40103 -0.39066 -0.38668 -0.38155 -0.37548 -0.37235 -0.36853 -0.36501 -0.35940 -0.35716 -0.34422 -0.32532 -0.31631 -0.30409 -0.29224 -0.28961 -0.28144 -0.27661 -0.26771 -0.26569 -0.25293 -0.24026 -0.05275 -0.03581 -0.02570 -0.01836 -0.00008 0.00329 0.01118 0.01364 0.01718 0.01929 0.02442 0.02773 0.03248 0.03675 0.03898 0.04148 0.04572 0.04891 0.05451 0.05601 0.06057 0.06135 0.06506 0.06970 0.07285 0.07625 0.07875 0.07930 0.08284 0.09001 0.09286 0.09556 0.09724 0.10195 0.10399 0.10946 0.11151 0.11673 0.11846 0.11901 0.12127 0.12466 0.13025 0.13121 0.13318 0.13741 0.14075 0.14650 0.14742 0.14987 0.15401 0.15571 0.15907 0.15989 0.16265 0.16628 0.17049 0.17233 0.17650 0.17750 0.17825 0.17926 0.18059 0.18955 0.19033 0.19196 0.19399 0.19624 0.19884 0.20326 0.20743 0.20874 0.20933 0.21245 0.21567 0.21791 0.22204 0.22434 0.22540 0.22896 0.23227 0.23452 0.23634 0.23775 0.24095 0.24292 0.24619 0.24721 0.25051 0.25201 0.25412 0.25483 0.26087 0.26129 0.26362 0.26696 0.26877 0.27225 0.27472 0.28034 0.28074 0.28429 0.28599 0.28953 0.29227 0.29563 0.29708 0.29939 0.30154 0.30594 0.30816 0.30986 0.31494 0.31888 0.32225 0.32422 0.32647 0.33122 0.33396 0.33573 0.33997 0.34226 0.34795 0.35353 0.35494 0.35775 0.36521 0.37112 0.37456 0.37732 0.38391 0.38500 0.38799 0.39503 0.39944 0.40422 0.41070 0.41155 0.41842 0.42222 0.42782 0.43275 0.44218 0.44679 0.45554 0.46243 0.46476 0.47371 0.47883 0.48372 0.48958 0.49583 0.49899 0.50842 0.51907 0.52402 0.52771 0.53376 0.54338 0.54685 0.55369 0.55419 0.55787 0.56443 0.56883 0.57096 0.57758 0.57979 0.59170 0.59397 0.59697 0.59821 0.60716 0.61311 0.62064 0.62577 0.62773 0.63331 0.63821 0.64449 0.64491 0.64944 0.65325 0.66149 0.66900 0.67181 0.67900 0.67925 0.68697 0.69002 0.69167 0.69657 0.70417 0.70995 0.71398 0.71459 0.71572 0.72308 0.72860 0.72989 0.73350 0.73714 0.74182 0.74823 0.75387 0.75945 0.76278 0.76803 0.77327 0.77695 0.78165 0.78301 0.79047 0.80216 0.81216 0.82393 0.82970 0.84628 0.84748 0.85864 0.85922 0.86460 0.87255 0.87562 0.87658 0.88430 0.89341 0.89482 0.89891 0.90698 0.91164 0.91759 0.92217 0.92470 0.92989 0.94192 0.95316 0.95600 0.95649 0.96624 0.96911 0.97959 0.98128 0.99593 1.00176 1.00506 1.01183 1.02276 1.02508 1.03259 1.04088 1.04776 1.06147 1.06469 1.07150 1.07982 1.08771 1.10225 1.10423 1.11106 1.12242 1.13001 1.13690 1.15561 1.16974 1.17598 1.18265 1.18944 1.19248 1.19936 1.21093 1.22128 1.23532 1.23694 1.25364 1.26658 1.27616 1.28909 1.29228 1.30122 1.30844 1.31303 1.32358 1.33169 1.34182 1.34598 1.36214 1.37179 1.39544 1.39985 1.41072 1.41582 1.42558 1.42890 1.44426 1.45029 1.46614 1.47085 1.47935 1.48114 1.49129 1.50026 1.51293 1.52459 1.53220 1.54834 1.55721 1.55780 1.56349 1.56488 1.57117 1.57571 1.58686 1.59370 1.59897 1.60394 1.61143 1.61300 1.61970 1.62799 1.63550 1.64721 1.64888 1.65343 1.65516 1.67427 1.68557 1.69238 1.69484 1.70262 1.71060 1.71448 1.72744 1.73132 1.73770 1.74036 1.74699 1.75149 1.76071 1.77943 1.78492 1.78611 1.79296 1.80042 1.80365 1.82271 1.84165 1.85626 1.86126 1.86373 1.86777 1.87564 1.87964 1.88197 1.89191 1.89688 1.90306 1.91066 1.91375 1.91974 1.92680 1.95007 1.95406 1.96502 1.96882 1.97228 1.98467 2.00134 2.00653 2.01471 2.01883 2.04304 2.04989 2.05253 2.07267 2.07854 2.09122 2.10788 2.11093 2.11878 2.12394 2.14366 2.15371 2.16695 2.17195 2.17874 2.18769 2.20278 2.20604 2.21296 2.22870 2.24039 2.24312 2.25782 2.27735 2.29293 2.30208 2.32809 2.34127 2.34990 2.37371 2.39271 2.40541 2.41196 2.42680 2.43830 2.44157 2.45195 2.45840 2.46629 2.47620 2.48257 2.48678 2.50356 2.51372 2.51969 2.53072 2.54152 2.54488 2.56298 2.56396 2.57332 2.57940 2.58966 2.59453 2.60045 2.61095 2.62305 2.62972 2.64406 2.65738 2.66117 2.66998 2.67976 2.68170 2.69331 2.69642 2.70364 2.71389 2.72651 2.73474 2.73908 2.75198 2.76242 2.76637 2.76971 2.78662 2.79739 2.79977 2.80824 2.80928 2.82251 2.83620 2.84561 2.85133 2.86060 2.86238 2.87554 2.88930 2.89620 2.90722 2.92110 2.92448 2.94097 2.94434 2.94709 2.95808 2.97210 2.99860 3.00382 3.01188 3.02261 3.02358 3.04932 3.05485 3.06021 3.07275 3.08858 3.09634 3.10470 3.10964 3.12542 3.15551 3.17420 3.17988 3.22153 3.22805 3.23648 3.24575 3.26808 3.31278 3.34504 3.35272 3.36136 3.36763 3.40287 3.41567 3.45070 3.46214 3.49819 3.51887 3.53375 3.56197 3.58686 3.59351 3.62898 3.65914 3.70005 3.79801 3.80202 3.81350 3.82416 3.83552 3.83831 3.84068 3.85314 3.85673 3.90255 3.91222 3.94869 3.98284 3.98873 3.99389 4.01947 4.05082 4.06077 4.08416 4.10205 4.13901 4.19346 4.22042 4.26542 4.28862 4.32338 4.45919 4.49197 4.51021 4.72654 4.82211 4.84868 4.95943 5.07081 5.10195 5.10727 5.22508 5.26705 5.41181 5.48960 5.70652 5.73789 5.87043 9.79798 23.53952 23.70879 23.83308 23.86779 23.88897 23.89993 23.91529 23.92334 23.93478 23.95787 23.97687 23.99271 24.02317 24.04118 24.08702 24.09260 24.15909 24.16570 25.85105 26.19320 26.66341 35.57100 35.60946 35.69093 49.90882 49.93748 50.02065 215.79394 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 0.413900 0.017105 -0.139875 -0.443199 -0.289160 -0.191520 -0.071212 0.125524 0.614634 -0.226173 -0.545712 0.331170 -0.672184 -0.247022 -0.436288 -0.698940 -0.403968 -0.136414 0.186961 0.330139 -0.233917 -0.550117 -0.040758 -0.385174 -0.199435 0.203010 0.212974 0.226374 0.178824 0.184910 0.332188 0.178615 0.187104 0.198682 0.193414 0.211096 0.169747 0.163776 0.171642 0.171678 0.164098 0.189287 0.183075 0.189422 0.181718 -0.00000 0.8029 1.4330 6.9764 7.1672 -145.9790 -140.7843 -155.7603 -20.5141 1.2022 -6.8844 1.5289 6.7236 -8.2524 -20.5141 1.2022 -6.8844 41.7318 20.8145 31.7286 -4.2602 -20.4382 15.0782 10.2812 -1.9257 18.8802 12.3788 -9270.6366 -3881.4602 -718.2509 -366.3846 76.4604 -127.4162 -19.8648 15.7434 -51.0310 -1972.7682 -1705.0248 -810.5890 -53.5199 -46.4083 2.4788 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2022-05-14T00:00:00.000 0 Electronic spectrum pyribencarb CONF45 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4552731 RMSD=3.173e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983870109 0.7099564583 0.2665229895 0 1.7762331135 -2.8767468929 0.8440116182 0 0.8354534502 2.8040099426 -0.5909796104 0 -0.5196582219 2.6856821018 1.2336632972 0 -1.3047107472 2.2290306497 -0.8685718122 0 0.6251546717 -2.0606704738 0.8842301399 0 4.0686359607 -0.0551400877 0.5964347651 0 -2.6973369599 0.3143988213 -0.0365418806 0 -1.6481453708 -1.8528553404 0.3834819005 0 -1.5708953411 -0.5030283912 0.0162475835 0 -2.617345302 1.7755866103 -0.4472848192 0 -3.9243117522 -0.2686113426 0.3000979784 0 -2.896888368 -2.4043079079 0.6890140769 0 -0.4126754884 -2.672188372 0.4390678379 0 -4.036860345 -1.6078916356 0.6561289241 0 -0.402197054 -4.0992858464 -0.0262963468 0 3.2568668124 -1.0290533686 0.16385978 0 2.9183621318 -2.0888697372 1.1901031502 0 4.4265417966 0.9213165247 -0.2572151359 0 2.7659553591 -1.0824425823 -1.1404392143 0 3.9701338027 0.9457274769 -1.5773966474 0 3.1303384944 -0.0704498022 -2.0218606022 0 -0.3475432228 2.5715899429 0.023812187 0 5.3175406861 2.003345042 0.2841053844 0 1.9215006557 3.2335244389 0.2628904547 0 -0.6059026315 -0.0938091055 -0.251722388 0 -3.3068569218 1.9580252922 -1.2729004508 0 -2.9488729788 2.4022568722 0.3826734292 0 -2.9872370046 -3.4456682094 0.9729930813 0 -5.0045283854 -2.0236692846 0.9065632696 0 -1.0022537877 2.0191511287 -1.8100181258 0 -1.3734293131 -4.4037921288 -0.4111946086 0 0.3440634666 -4.2163973476 -0.8173981846 0 -0.1127636748 -4.767359225 0.7896955406 0 2.7739436604 -1.6246860339 2.1695834678 0 3.7357788474 -2.8108101618 1.2675118543 0 2.1117035207 -1.8875388417 -1.4470872857 0 4.2640770549 1.7537602799 -2.236103461 0 2.7619366063 -0.0718437949 -3.0416004837 0 6.2298695982 1.5741712785 0.7080156301 0 5.5949986785 2.717881385 -0.4922368158 0 4.8074027429 2.5458024263 1.0863266313 0 2.1658311094 2.4545432214 0.9845443868 0 2.7601498572 3.4036030803 -0.4064572411 0 1.6552163961 4.1568697137 0.7789247035 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=Water) 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:-5.3984,.71,.2665;1.7762,-2.8767,.844;.8355,2.804,-.591;-.5197,2.6857,1.2337;-1.3047,2.229,-.8686;.6252,-2.0607,.8842;4.0686,-.0551,.5964;-2.6973,.3144,-.0365;-1.6481,-1.8529,.3835;-1.5709,-.503,.0162;-2.6173,1.7756,-.4473;-3.9243,-.2686,.3001;-2.8969,-2.4043,.689;-.4127,-2.6722,.4391;-4.0369,-1.6079,.6561;-.4022,-4.0993,-.0263;3.2569,-1.0291,.1639;2.9184,-2.0889,1.1901;4.4265,.9213,-.2572;2.766,-1.0824,-1.1404;3.9701,.9457,-1.5774;3.1303,-.0704,-2.0219;-.3475,2.5716,.0238;5.3175,2.0033,.2841;1.9215,3.2335,.2629;-.6059,-.0938,-.2517;-3.3069,1.958,-1.2729;-2.9489,2.4023,.3827;-2.9872,-3.4457,.973;-5.0045,-2.0237,.9066;-1.0023,2.0192,-1.81;-1.3734,-4.4038,-.4112;.3441,-4.2164,-.8174;-.1128,-4.7674,.7897;2.7739,-1.6247,2.1696;3.7358,-2.8108,1.2675;2.1117,-1.8875,-1.4471;4.2641,1.7538,-2.2361;2.7619,-.0718,-3.0416;6.2299,1.5742,.708;5.595,2.7179,-.4922;4.8074,2.5458,1.0863;2.1658,2.4545,.9845;2.7601,3.4036,-.4065;1.6552,4.1569,.7789; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyribencarb CONF45 water 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 2331.2914132527 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 -0.0501533124 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.041959 0.000000 6.631828 5.934245 0.000000 5.351714 6.030221 2.275885 0.000000 4.511564 6.204363 2.233374 2.290028 0.000000 6.658903 1.411588 5.087788 4.894953 5.019784 0.000000 9.503617 3.643881 4.476400 5.382435 6.019679 3.995315 0.000000 2.746632 5.565215 4.357313 3.461024 2.509481 4.186613 6.805557 0.000000 4.543787 3.603722 5.366957 4.753379 4.283384 2.337056 5.996559 2.444220 0.000000 4.022892 4.186048 4.134700 3.571425 2.884078 2.828830 5.686962 1.392783 1.401022 0.000000 3.062561 6.528031 3.605568 2.837984 1.451242 5.196499 7.010225 1.519927 3.846442 2.549903 0.000000 1.769638 6.292410 5.735014 4.603375 3.803461 4.924463 8.001287 1.399534 2.774476 2.382035 2.538796 0.000000 4.016794 4.699499 6.534167 5.644100 5.140907 3.544148 7.351577 2.820925 1.398860 2.413656 4.340603 2.401677 0.000000 6.027105 2.235429 5.710304 5.417527 5.150495 1.284218 5.191903 3.790196 1.483503 2.495096 5.042707 4.257709 2.511085 0.000000 2.716241 5.952928 6.690261 5.580236 4.950891 4.689501 8.253101 2.443218 2.416672 2.776897 3.831510 1.390359 1.391006 3.783459 0.000000 6.940927 2.645297 7.036060 6.901962 6.447600 2.457735 6.060632 4.974775 2.601299 3.781631 6.292713 5.214009 3.099694 1.501093 4.459095 0.000000 8.828823 2.463504 4.596238 5.404247 5.699914 2.917032 1.339626 6.107173 4.978557 4.858578 6.538033 7.222614 6.327386 4.030034 7.333201 4.780297 0.000000 8.823534 1.430031 5.608122 5.883726 6.380968 2.313688 2.410732 6.230284 4.643203 4.903699 6.946878 7.136360 5.845317 3.464120 6.992252 4.067864 1.513596 0.000000 9.841148 4.760475 4.068396 5.458992 5.910256 4.964442 1.345467 7.153090 6.708826 6.170315 7.098045 8.453596 8.098627 6.067628 8.880330 6.969684 2.312874 3.664772 0.000000 8.476363 2.852564 4.374158 5.534472 5.254530 3.104713 2.401886 5.746070 4.732880 4.525695 6.134225 6.891817 6.096066 3.889194 7.055640 4.514404 1.394647 2.543138 2.748214 0.000000 9.551168 5.028691 3.775242 5.575637 5.474786 5.127077 2.395200 6.872261 6.575878 5.944880 6.735035 8.204991 7.969652 6.030295 8.696066 6.853856 2.727725 4.239582 1.397062 2.398844 0.000000 8.864812 4.233453 3.946699 5.614016 5.127119 4.322301 2.781386 6.168582 5.638843 5.142238 6.238831 7.429593 7.008794 5.037674 7.804108 5.717745 2.390043 3.799429 2.403688 1.390614 1.391194 0.000000 5.388470 5.904873 1.353318 1.227347 1.352725 4.810852 5.170130 3.258847 4.625651 3.309067 2.451031 4.575626 5.630383 5.260598 5.610611 6.671288 5.096667 5.809153 5.059078 4.939768 4.883609 4.822946 0.000000 10.793714 6.055547 4.636372 5.953162 6.725609 6.236574 2.427895 8.197171 7.962471 7.335135 7.971777 9.517031 9.331034 7.397297 10.034154 8.369818 3.668280 4.829401 1.502562 4.249941 2.529674 3.794991 5.699459 0.000000 7.742685 6.139562 1.446746 2.683615 3.563377 5.485898 3.941669 5.472167 6.215157 5.120497 4.819860 6.814680 7.428567 6.352705 7.687393 7.697617 4.467950 5.493754 3.448485 4.616277 3.580163 4.194952 2.375684 3.612046 0.000000 4.886975 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7.723633 6.511455 5.909756 5.629849 9.289435 3.417476 3.401191 3.859384 4.686779 2.148231 2.152756 4.660927 1.082576 5.134186 8.354132 7.928231 9.948488 8.090522 9.774044 8.863791 6.601755 11.097270 8.719076 4.941042 4.846240 4.908055 2.468999 0.000000 5.035077 6.223639 2.340775 3.152960 1.010866 5.152900 5.983947 2.987425 4.496782 3.165437 2.127178 4.269060 5.422342 5.235901 5.333494 6.401328 5.597129 6.422444 5.752240 4.926218 5.092248 4.635691 2.024047 6.657733 3.784177 2.655180 2.367156 2.957024 6.445895 6.304158 0.000000 6.542936 3.718573 7.540815 7.327696 6.648929 3.341060 7.038620 4.914715 2.685937 3.929078 6.303440 4.910464 2.743961 2.155098 4.006258 1.088192 5.758402 5.132494 7.875288 5.357020 7.650559 6.454148 7.063825 9.289991 8.345032 4.380694 6.704730 7.030971 2.332028 4.537218 6.583971 0.000000 7.643271 2.570225 7.041225 7.252004 6.653166 2.760744 5.760853 5.512528 3.316224 4.260416 6.694087 5.920544 4.007083 2.129775 5.307361 1.093829 4.427917 3.896595 6.586087 3.973863 6.354016 5.138379 6.874789 8.039526 7.691337 4.268273 7.187503 7.489338 3.859674 6.032208 6.455999 1.774796 0.000000 7.629712 2.673139 7.754419 7.477332 7.288351 2.807067 6.302893 5.760812 3.319147 4.572624 7.114295 5.916615 3.653149 2.145374 5.039703 1.093589 5.071589 4.064770 7.352710 5.058760 7.410299 6.362666 7.382538 8.694036 8.272236 4.813503 7.725758 7.720918 3.169079 5.609889 7.321641 1.778650 1.759261 0.000000 8.709718 2.078515 5.567028 5.504819 6.380983 2.541557 2.571867 6.209827 4.774630 4.977208 6.890272 7.085234 5.912549 3.774452 6.976953 4.586219 2.147305 1.093483 3.886201 3.354153 4.698697 4.484515 5.653030 4.815342 5.288133 4.430538 7.852557 7.222184 6.159465 7.890439 6.585928 5.620013 4.641481 4.484815 0.000000 9.840262 2.005871 6.587267 6.951354 7.441061 3.222669 2.855671 7.269970 5.539479 5.920499 8.021082 8.128693 6.670246 4.232636 7.888899 4.522936 2.149898 1.093325 4.090320 3.118660 4.718051 4.323899 6.869537 5.161894 6.390215 5.342318 8.876610 8.523120 6.759344 8.783100 7.432945 5.608891 4.222115 4.343693 1.773626 0.000000 8.129262 2.517977 4.936838 5.918179 5.380772 2.770351 3.370942 5.474033 4.181943 4.197589 6.064816 6.488996 5.469550 3.247421 6.504349 3.637330 2.154889 2.765141 3.829352 1.081785 3.390891 2.160971 5.300497 5.330422 5.402360 3.468681 6.646766 6.881846 5.855233 7.496596 5.009059 4.421624 2.990759 4.271395 3.686185 3.295315 0.000000 10.035730 6.092460 3.945240 5.982632 5.753905 6.126020 3.366540 7.441177 7.404342 6.649292 7.110156 8.807498 8.782099 6.972631 9.411231 7.804839 3.810295 5.321245 2.152988 3.389527 1.083150 2.158473 5.200299 2.742906 3.731265 5.573866 7.634692 7.700986 9.482295 10.490585 5.290201 8.545597 7.281622 8.416483 5.748432 5.778384 4.302827 0.000000 8.840010 4.892553 4.241157 6.053982 5.153028 4.892179 3.865623 6.243655 5.861059 5.320694 6.251412 7.477405 7.167997 5.380986 7.890265 5.943407 3.381742 4.690435 3.392651 2.153077 2.153853 1.084247 5.104249 4.679513 4.748837 4.373356 6.639196 7.103532 7.781558 8.928359 4.478636 6.541106 5.288715 6.707503 5.437637 5.197957 2.502404 2.497615 0.000000 11.668682 6.297940 5.683275 6.860604 7.725566 6.682511 2.708881 9.046348 8.597264 8.102175 8.924601 10.328100 9.956223 7.888429 10.748672 8.758518 3.988938 4.961488 2.147063 4.740578 3.274822 4.445683 6.687700 1.093725 4.638279 7.101481 9.747847 9.221762 10.498764 11.798117 7.670861 9.736469 8.396445 8.969430 4.930750 5.075587 5.795446 3.544634 5.366148 0.000000 11.200982 6.904230 4.761348 6.353644 6.927236 7.030545 3.347333 8.645647 8.609393 7.872919 8.266349 10.008207 9.987208 8.124797 10.620912 9.091602 4.465069 5.753217 2.155962 4.781853 2.637857 4.023567 5.966700 1.090987 3.785590 6.812828 8.968269 8.594349 10.667287 11.695679 6.763765 9.964125 8.704153 9.500038 5.822502 6.092606 5.852775 2.396237 4.723141 1.775314 0.000000 10.401949 6.216972 4.319306 5.330934 6.424944 6.225081 2.747849 7.909558 7.843232 7.150044 7.620504 9.207710 9.166109 7.409156 9.780554 8.516752 4.004335 5.005939 2.142222 4.721245 3.218180 4.395242 5.263371 1.094559 3.078870 6.169425 8.470693 7.789451 9.831936 10.825266 6.512932 9.420304 8.323035 8.819204 4.764596 5.465757 5.774036 3.458479 5.298659 1.763689 1.772507 0.000000 7.795931 5.347354 2.091485 2.706906 3.940756 4.771887 3.173296 5.410475 5.784581 4.862916 5.038839 6.706257 7.023311 5.764514 7.421901 7.111205 3.741567 4.609898 3.000594 4.169649 3.477869 4.042813 2.693280 3.259980 1.089630 3.962949 5.940783 5.150260 7.833693 8.454261 4.246870 7.842909 7.146138 7.575344 4.291180 5.501705 4.976890 3.907212 4.790388 4.167485 3.742916 2.645107 0.000000 8.618025 6.478778 2.024356 3.736649 4.256320 6.006860 3.831557 6.282052 6.905608 5.847940 5.618679 7.659400 8.181318 6.906300 8.511376 8.150969 4.496714 5.722001 2.993473 4.545698 2.979314 3.849105 3.245787 2.996306 1.086409 4.856557 6.296744 5.849646 9.046980 9.563971 4.247631 8.834134 8.004421 8.743514 5.649767 6.509451 5.431351 2.886414 4.361504 4.077723 2.917866 2.674971 1.785725 0.000000 7.867470 7.034959 2.092577 2.664819 3.897689 6.303168 4.857872 5.862959 6.869161 5.718752 5.042706 7.137597 7.986163 7.143369 8.102302 8.546662 5.462361 6.385442 4.384363 5.689296 4.606791 5.281156 2.663523 4.277281 1.090764 4.923735 5.802334 4.943007 8.910029 9.086669 4.281894 9.158275 8.624324 9.097677 6.050774 7.288074 6.457429 4.655264 5.805451 5.253838 4.382742 3.553352 1.789112 1.787014 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:-5.3859,-1.2106,-.0141;1.3951,3.0793,-.5503;1.0489,-2.7821,.3099;-.4153,-2.6061,-1.4236;-1.1142,-2.4437,.7512;.3209,2.1663,-.6221;3.9401,.4768,-.7189;-2.7178,-.5943,.1983;-1.8919,1.6941,-.0369;-1.6735,.3271,.179;-2.4843,-2.0758,.4452;-4.0093,-.0986,-.0138;-3.2004,2.1533,-.2204;-.7396,2.628,-.064;-4.2611,1.2534,-.218;-.8291,3.9944,.551;3.0714,1.32,-.1453;2.5808,2.4427,-1.0341;4.4326,-.5437,.0065;2.6545,1.1927,1.1795;4.0578,-.7465,1.337;3.1582,.1347,1.9283;-.1839,-2.6009,-.2182;5.3833,-1.4754,-.6905;2.1173,-3.0171,-.6369;-.662,-.0142,.3543;-3.1056,-2.4063,1.279;-2.8065,-2.6426,-.4302;-3.3995,3.205,-.3861;-5.2749,1.5992,-.3751;-.7773,-2.3038,1.6939;-1.7995,4.1646,1.0131;-.0514,4.0999,1.313;-.6483,4.767,-.2016;2.4215,2.0698,-2.0496;3.3248,3.2428,-1.073;1.9501,1.8966,1.6022;4.4603,-1.5863,1.89;2.8511,-.0033,2.959;6.2276,-.9206,-1.1096;5.768,-2.2362,-.0099;4.8776,-1.9785,-1.5207;2.2489,-2.1486,-1.2816;3.0053,-3.1747,-.0312;1.9046,-3.9037,-1.2356; 0.2933908 0.1344975 0.0998571 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= 1.13D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.93D-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= 1297 1297 1297 1297 1297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46098331056 -1548.53360618684 -0.072622876281 -1548.53362526355 -0.000019076705 -1548.53397426961 -0.000349006061 -1548.53401036705 -0.000036097437 -1548.53401591680 -0.000005549752 -1548.53401632096 -0.000000404161 -1548.53401635792 -0.000000036961 -1548.53401636298 -0.000000005060 -1548.53401636325 -0.000000000266 -1548.53401636361 -0.000000000360 -1548.53401636 11 1.542450763190e+03 -8.294143291803e+03 2.871905901899e+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. PT19520.600S 2022-05-14T02:42:54.000 -101.55933 -19.17269 -19.17079 -19.11005 -14.36157 -14.34548 -14.31036 -10.32784 -10.24260 -10.22391 -10.22169 -10.21731 -10.21500 -10.21483 -10.21395 -10.20203 -10.19726 -10.18881 -10.18630 -10.18569 -10.18475 -10.17402 -10.17288 -10.16715 -10.15801 -9.47410 -7.23775 -7.22952 -7.22901 -1.11358 -1.09092 -1.02237 -0.94819 -0.94203 -0.90500 -0.89024 -0.84104 -0.80223 -0.79323 -0.78613 -0.75387 -0.73810 -0.72300 -0.70809 -0.68611 -0.68373 -0.62877 -0.62085 -0.61151 -0.59676 -0.58882 -0.55955 -0.55271 -0.52615 -0.51156 -0.51015 -0.49885 -0.49129 -0.48945 -0.48061 -0.47383 -0.45982 -0.45550 -0.44986 -0.44390 -0.43867 -0.43639 -0.43196 -0.42517 -0.42083 -0.41699 -0.40920 -0.40320 -0.39977 -0.38948 -0.38576 -0.38085 -0.37454 -0.37099 -0.36754 -0.36320 -0.35822 -0.35599 -0.34357 -0.32417 -0.31560 -0.30284 -0.29118 -0.28895 -0.28055 -0.27597 -0.26699 -0.26507 -0.25224 -0.23926 -0.05267 -0.03573 -0.02583 -0.01809 -0.00090 0.00156 0.01006 0.01310 0.01594 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0.36490 0.36791 0.36971 0.37116 0.37713 0.38334 0.38514 0.38703 0.38810 0.39174 0.39540 0.39884 0.40109 0.40504 0.40689 0.41442 0.41740 0.41921 0.42702 0.43075 0.43456 0.44006 0.44170 0.44547 0.45311 0.45360 0.45775 0.45940 0.46252 0.46615 0.46844 0.47341 0.47689 0.48259 0.48820 0.48958 0.49293 0.49412 0.49662 0.49900 0.50635 0.50777 0.51086 0.51575 0.51881 0.52132 0.52813 0.53052 0.53553 0.53883 0.54409 0.54705 0.54919 0.55347 0.56018 0.56208 0.56485 0.56983 0.57397 0.57533 0.58052 0.58473 0.58507 0.58826 0.59134 0.59271 0.59611 0.60076 0.60556 0.60940 0.61057 0.61558 0.61580 0.62233 0.62454 0.62707 0.63198 0.63345 0.63694 0.64333 0.64399 0.64942 0.65079 0.65416 0.65892 0.66150 0.66361 0.66431 0.67112 0.67184 0.67413 0.67840 0.67950 0.68427 0.68557 0.68865 0.69389 0.69808 0.70524 0.70577 0.70790 0.71140 0.71536 0.71942 0.72373 0.72942 0.73306 0.73496 0.73868 0.74105 0.74453 0.74701 0.74943 0.75434 0.75706 0.76091 0.76428 0.77108 0.77150 0.77922 0.78674 0.78887 0.79729 0.79863 0.80508 0.80852 0.81084 0.82075 0.82639 0.82874 0.83415 0.83815 0.84230 0.84698 0.85008 0.85492 0.85787 0.86709 0.87414 0.88033 0.88265 0.88934 0.89795 0.89872 0.90156 0.90560 0.90829 0.91625 0.91827 0.92738 0.92937 0.93067 0.94034 0.94211 0.94695 0.95296 0.95413 0.95720 0.96452 0.96800 0.97426 0.97532 0.98453 0.99246 0.99603 1.00033 1.00764 1.01241 1.01804 1.02224 1.02542 1.03169 1.03721 1.04062 1.04915 1.05358 1.05986 1.06339 1.07147 1.07894 1.07934 1.08575 1.08764 1.09581 1.10431 1.10591 1.10947 1.11374 1.11438 1.12086 1.12173 1.12613 1.13234 1.13646 1.13958 1.14413 1.14897 1.14950 1.15176 1.15777 1.16662 1.16839 1.17062 1.17348 1.18299 1.18797 1.19173 1.19683 1.19833 1.20707 1.21107 1.21179 1.21466 1.21893 1.22188 1.22404 1.22902 1.23288 1.23941 1.24346 1.24413 1.24787 1.25153 1.25704 1.26301 1.26596 1.27485 1.27593 1.27867 1.28048 1.28689 1.29116 1.29776 1.29918 1.30441 1.30872 1.31384 1.31494 1.31577 1.32053 1.32610 1.33114 1.33374 1.33704 1.34193 1.34866 1.35084 1.35754 1.36011 1.36398 1.37011 1.37122 1.37835 1.38568 1.38927 1.39211 1.39354 1.39898 1.40220 1.40675 1.41166 1.41339 1.41984 1.42354 1.42671 1.43347 1.43977 1.44503 1.44699 1.44912 1.45397 1.45993 1.46657 1.47233 1.48088 1.48304 1.48914 1.49591 1.49792 1.50144 1.50406 1.51297 1.51445 1.52168 1.52372 1.52763 1.53362 1.54321 1.54770 1.55295 1.55516 1.55970 1.56397 1.57336 1.57844 1.58189 1.58919 1.59373 1.59697 1.61594 1.61814 1.62308 1.62424 1.63915 1.64425 1.65160 1.65416 1.66298 1.66932 1.67387 1.68162 1.68910 1.69610 1.70022 1.70506 1.70699 1.71492 1.72563 1.73959 1.74250 1.74658 1.75359 1.76686 1.77300 1.78226 1.78843 1.79546 1.79742 1.80345 1.82174 1.82917 1.83764 1.84554 1.85197 1.86474 1.86729 1.87930 1.89074 1.89845 1.90345 1.91428 1.91789 1.92867 1.94346 1.95365 1.95758 1.95884 1.97182 1.97432 1.98221 1.98525 1.99520 2.00388 2.00998 2.01345 2.02068 2.02456 2.02890 2.03315 2.03607 2.05008 2.06414 2.07833 2.08572 2.09245 2.09803 2.10568 2.10710 2.12020 2.12263 2.12778 2.13137 2.13488 2.14754 2.15554 2.16575 2.17190 2.17870 2.18539 2.18834 2.20486 2.20608 2.21823 2.22787 2.23622 2.24105 2.25483 2.25571 2.25740 2.26514 2.27090 2.28939 2.29324 2.29880 2.31085 2.31925 2.32644 2.34357 2.35264 2.36131 2.36293 2.38388 2.38914 2.40091 2.40849 2.41880 2.42892 2.43879 2.45731 2.46775 2.47769 2.49519 2.50711 2.51169 2.51902 2.52742 2.54286 2.54906 2.56565 2.58985 2.59157 2.60515 2.61530 2.62683 2.62862 2.63595 2.64461 2.67241 2.68117 2.70233 2.70262 2.71284 2.72606 2.75530 2.76188 2.76278 2.77493 2.78643 2.79144 2.79770 2.80683 2.80841 2.81462 2.82372 2.82735 2.83222 2.83331 2.84298 2.84661 2.85413 2.85803 2.86565 2.87558 2.88291 2.88750 2.89250 2.89501 2.89988 2.91164 2.91554 2.91917 2.92839 2.93831 2.94204 2.94496 2.95341 2.95707 2.96065 2.96528 2.97201 2.97617 2.98134 2.98888 2.99150 2.99888 3.00170 3.01181 3.02167 3.03096 3.03735 3.04505 3.05331 3.05550 3.06013 3.06924 3.07006 3.07561 3.08900 3.09863 3.10747 3.11646 3.12284 3.12357 3.13279 3.13886 3.15586 3.16575 3.17134 3.17310 3.18247 3.18828 3.19211 3.19812 3.21067 3.21823 3.22742 3.23402 3.24421 3.24698 3.25083 3.25511 3.26245 3.26842 3.27880 3.28414 3.28680 3.29162 3.29964 3.30365 3.31037 3.32004 3.32134 3.32764 3.33888 3.34298 3.35687 3.36876 3.37393 3.38051 3.38791 3.39872 3.40209 3.40746 3.41299 3.42060 3.42315 3.43009 3.44381 3.45066 3.45430 3.46099 3.46815 3.47460 3.48168 3.49404 3.49757 3.50492 3.50797 3.51811 3.52170 3.53424 3.53728 3.55027 3.55293 3.56688 3.57121 3.57591 3.58994 3.59504 3.60825 3.61070 3.61924 3.62219 3.62560 3.63830 3.64325 3.65345 3.65805 3.65945 3.67294 3.67868 3.68951 3.70129 3.70254 3.72039 3.72371 3.73786 3.74303 3.76179 3.76849 3.77446 3.78687 3.79051 3.79522 3.79940 3.82739 3.83406 3.84567 3.85532 3.87026 3.87477 3.89239 3.91048 3.91779 3.93194 3.93765 3.95163 3.96307 3.96781 3.97842 3.98257 4.00521 4.01090 4.02266 4.02841 4.03661 4.04612 4.06114 4.08376 4.09234 4.10470 4.11973 4.14579 4.15343 4.15782 4.15911 4.16770 4.17591 4.18974 4.19251 4.19917 4.20997 4.21928 4.22548 4.24041 4.24622 4.25045 4.27104 4.27898 4.28448 4.29435 4.29897 4.30838 4.31365 4.31871 4.32514 4.32562 4.33102 4.33859 4.34303 4.35664 4.36711 4.37227 4.37386 4.37797 4.38711 4.39292 4.39542 4.40834 4.41160 4.41490 4.42178 4.42432 4.43509 4.44461 4.45101 4.45490 4.45635 4.45944 4.47113 4.47812 4.49206 4.49639 4.50292 4.50987 4.52033 4.53137 4.53522 4.54378 4.55144 4.55289 4.57046 4.57577 4.58300 4.59740 4.60233 4.61314 4.63065 4.64237 4.65009 4.65861 4.66515 4.69479 4.70050 4.70590 4.71560 4.72839 4.73716 4.76266 4.76676 4.77578 4.77855 4.79758 4.81392 4.81757 4.82491 4.84563 4.87178 4.89200 4.91057 4.95279 4.97501 4.99420 5.01338 5.02642 5.02995 5.06039 5.09822 5.11660 5.12382 5.15121 5.17334 5.18464 5.20157 5.20607 5.21175 5.24820 5.25116 5.26064 5.26766 5.29409 5.29754 5.34086 5.37453 5.37889 5.40395 5.41022 5.44282 5.45154 5.46979 5.48066 5.49028 5.52483 5.56457 5.59125 5.60502 5.61783 5.66840 5.66971 5.68172 5.71837 5.72870 5.75530 5.77876 5.78500 5.80946 5.81906 5.82145 5.82907 5.83293 5.83658 5.86122 5.87296 5.88017 5.89046 5.89488 5.91837 5.93460 5.94176 5.95932 6.00024 6.00777 6.02128 6.04343 6.08330 6.12986 6.15801 6.17325 6.19026 6.29750 6.31726 6.32527 6.41599 6.53000 6.56009 6.73735 6.84340 6.93611 7.01942 7.09503 7.10710 7.12029 7.15216 7.15920 7.16771 7.17599 7.18251 7.19608 7.20690 7.22388 7.25132 7.26895 7.29082 7.30747 7.30826 7.32111 7.32740 7.34135 7.34951 7.35413 7.36581 7.37090 7.38162 7.40462 7.41519 7.41728 7.42201 7.43192 7.43902 7.45175 7.45694 7.47735 7.48426 7.50093 7.51319 7.51688 7.57630 7.58285 7.59125 7.60713 7.61262 7.61907 7.64127 7.65748 7.67704 7.69670 7.73142 7.78509 7.79410 7.80585 7.84676 7.86630 7.87478 7.88013 7.89374 7.92594 7.93387 7.95352 7.96038 7.97207 7.97762 8.01067 8.01619 8.05157 8.07503 8.07687 8.09087 8.13241 8.15430 8.17673 8.20649 8.21658 8.23585 8.23662 8.27111 8.27351 8.31985 8.34821 8.35497 8.37780 8.39925 8.46150 8.49195 8.50212 8.57680 8.66346 8.66985 8.77683 8.84494 9.36839 10.06047 10.33895 10.39224 10.41109 10.49537 10.52017 10.64855 10.65665 10.73637 10.81775 11.08182 11.18792 11.20439 11.24697 11.35931 11.52956 14.39177 14.43083 14.44937 14.45170 14.47456 14.49706 14.54535 14.55113 14.67594 14.78864 14.88322 14.98331 15.09055 15.16545 15.19681 24.05069 24.18599 24.31919 24.42079 24.43534 24.46233 24.47433 24.93854 24.94975 24.96295 25.10446 25.18881 25.20770 25.35426 25.40534 25.41009 25.70634 25.77248 26.10511 27.02138 28.34239 36.16610 36.27009 36.32200 50.22192 50.26323 50.47162 216.07565 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 -0.357181 -0.499139 -0.573125 -0.812679 -0.904123 -0.530433 -1.104341 0.331606 0.388039 -0.497630 -0.035292 0.309120 -0.352444 0.357289 -0.368785 -0.212539 0.209335 0.343255 0.652834 0.179474 -0.413521 -0.399448 1.095843 -0.289082 -0.096824 0.231750 0.192314 0.201772 0.168062 0.163030 0.277504 0.166610 0.180470 0.182368 0.162572 0.166748 0.159694 0.145603 0.159962 0.162647 0.141609 0.179846 0.192348 0.181093 0.163790 -0.00000 0.8311 1.4874 7.0060 7.2103 -146.1537 -140.3868 -155.3168 -20.1171 1.2929 -7.1098 1.1320 6.8990 -8.0310 -20.1171 1.2929 -7.1098 43.1747 21.4076 31.3226 -3.7245 -19.3649 15.5798 9.2707 -2.0211 19.7607 12.0318 -9269.1760 -3870.4466 -718.0985 -360.9580 77.0926 -120.3195 -23.5954 15.8118 -50.7962 -1974.9266 -1700.7864 -809.1687 -53.0428 -44.8481 3.1259 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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-GARGANTA APULGAR 2022-05-14T00:00:00.000 0 Single Point pyribencarb CONF45water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5340164 RMSD=5.460e-09 Dipole=0.2467481,-0.846567,-2.6962023 Quadrupole=-1.9951437,6.4601929,-4.4650493,13.8558715,-2.1523085,-7.3794028 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.3983870109 0.7099564583 0.2665229895 0 1.7762331135 -2.8767468929 0.8440116182 0 0.8354534502 2.8040099426 -0.5909796104 0 -0.5196582219 2.6856821018 1.2336632972 0 -1.3047107472 2.2290306497 -0.8685718122 0 0.6251546717 -2.0606704738 0.8842301399 0 4.0686359607 -0.0551400877 0.5964347651 0 -2.6973369599 0.3143988213 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