Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF64 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 369.67399999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3156,-.109,-1.0402;2.1195,-.6281,2.0111;4.1827,.4909,.239;1.4704,-.5403,-1.6346;3.5103,-1.4691,-1.406;-.8915,-1.5904,.77;2.9946,.5193,-.4357;-.1012,-.6474,1.3138;1.6207,1.6693,1.2318;2.0936,1.5495,-.0766;2.002,.7419,2.3576;.7658,2.7279,1.5225;1.7002,2.4531,-1.0573;1.0467,-1.2414,1.5123;-2.1839,-1.2495,.3485;.3711,3.6308,.548;.8305,3.4869,-.7528;-.2411,-2.7705,.6344;1.0272,-2.595,1.1123;-2.5619,.0895,.2988;-3.0943,-2.2333,-.0263;2.7164,-.585,-1.1806;-3.8325,.4392,-.1253;-4.3614,-1.8824,-.46;-4.7273,-.5471,-.5065;5.1665,1.2728,-.4286;1.0546,-1.5986,-2.4936;2.9802,1.0127,2.7568;1.2783,.8599,3.1697;.3822,2.8312,2.5308;2.0831,2.3413,-2.0637;-.304,4.4372,.8034;.5238,4.1806,-1.5244;-.7007,-3.6423,.1995;1.8248,-3.3176,1.158;-1.8664,.8657,.5846;-2.8406,-3.2834,.0189;-4.1121,1.4835,-.1608;-5.0575,-2.6575,-.7506;5.3505,.9109,-1.4424;4.8903,2.3299,-.4635;6.0776,1.1672,.1584;-.004,-1.4316,-2.6756;1.1872,-2.5764,-2.0323;1.5889,-1.5714,-3.4442; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500027/Gau-1926653.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500027/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraclostrobin CONF64 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7319 1.418 1.3327 1.3667 1.423 1.3268 1.425 1.2095 1.3452 1.4015 1.3542 1.4149 1.3607 1.3075 1.3963 1.5076 1.3914 1.3903 1.0906 1.0942 1.3859 1.0837 1.3848 1.0826 1.4116 1.3922 1.3918 1.387 1.0823 1.082 1.3667 1.0772 1.0772 1.3843 1.0807 1.3845 1.0813 1.3852 1.0817 1.3853 1.0815 1.092 1.0932 1.089 1.087 1.0893 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 117.9929 110.9765 117.0855 119.5298 111.6669 128.6574 116.3246 115.5355 126.8433 104.9913 124.1483 117.9752 117.8617 121.0554 118.3191 120.6214 115.6421 104.773 109.8983 110.3311 108.7034 107.145 121.5828 118.9712 119.4287 120.5175 119.2442 120.2383 123.6752 123.9472 112.3648 119.6718 120.8172 119.5106 119.8358 119.8133 120.3464 119.4494 119.993 120.554 107.3816 122.7395 129.8674 103.5915 128.3966 128.0066 120.2055 120.4356 119.3579 120.2564 121.4453 118.2965 125.2552 110.6089 124.1281 119.8232 119.423 120.7526 119.7713 119.4407 120.7858 119.8087 119.7626 120.4284 111.7111 111.8198 105.7949 109.4784 109.1031 108.807 105.7278 112.0763 111.3382 109.1047 109.1077 109.3748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 -59.5727 178.7482 63.934 0.6718 179.2674 -90.0279 102.0678 -59.7285 63.3665 -178.33 -2.2722 176.7455 174.8253 56.0653 -66.8077 -175.738 0.2451 10.1208 -170.1201 -165.097 14.6621 0.1637 -178.712 175.687 -3.1887 -59.0302 120.2432 107.3038 -73.4229 171.0516 -9.9173 4.6248 -176.3442 178.1787 -0.5615 -0.2998 -179.5564 178.2731 -0.9836 -38.6345 80.0183 -162.7658 142.7912 -98.556 18.6599 0.9933 179.472 179.6574 -1.864 -179.3618 0.5196 -0.0852 179.7962 0.0737 179.304 -178.3981 0.8322 1.1717 -179.5185 -178.7085 0.6012 -178.0774 1.1312 0.6588 179.8674 179.5191 -0.1177 -0.2432 -179.88 -179.0272 1.4703 0.7323 -178.7702 -1.1638 179.5304 179.61 0.3042 -0.4679 -179.6808 178.2999 -0.913 -0.2792 -179.881 179.3615 -0.2403 -0.6955 179.8403 178.8226 -0.6417 -179.8718 0.319 -0.2755 179.9154 -179.6414 0.1678 -0.1845 179.6247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2713.2136261379 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= 710 RedAO= T EigKep= 1.58D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 7.69D-07 NBFU= 706 Berny optimization. local minimum Step number 30 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00274 0.00313 0.00624 0.01137 0.01456 0.01587 0.01724 0.01782 0.01947 0.02057 0.02157 0.02188 0.02216 0.02238 0.02245 0.02249 0.02252 0.02261 0.02265 0.02271 0.02278 0.02282 0.02286 0.02289 0.02291 0.02314 0.02389 0.02425 0.02550 0.02609 0.02731 0.03151 0.04715 0.05610 0.06680 0.07212 0.10204 0.10232 0.10781 0.10789 0.11120 0.12157 0.14757 0.14898 0.15625 0.15929 0.15951 0.15991 0.15996 0.15999 0.16000 0.16001 0.16005 0.16005 0.16007 0.16019 0.16055 0.16153 0.16361 0.21700 0.21998 0.22037 0.22304 0.22935 0.23077 0.23898 0.24255 0.24345 0.24460 0.24757 0.24947 0.24990 0.25024 0.25192 0.25469 0.27532 0.27993 0.29732 0.30507 0.31839 0.32702 0.34155 0.34405 0.34456 0.34582 0.34694 0.34895 0.34927 0.34985 0.35190 0.35561 0.35676 0.35727 0.35764 0.35799 0.35811 0.35904 0.36003 0.36332 0.36416 0.38858 0.40326 0.41444 0.41781 0.42505 0.43149 0.43269 0.43495 0.43962 0.45698 0.46581 0.47156 0.47463 0.47686 0.47831 0.48044 0.48208 0.48369 0.49309 0.50423 0.51331 0.52329 0.55954 0.59108 0.61212 0.64261 0.76287 1.01128 -6.13420011e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33920 2.72750 2.54686 2.64271 2.72383 2.53895 2.73024 2.30160 2.58734 2.67083 2.58013 2.70523 2.59433 2.49806 2.65068 2.85927 2.64056 2.63566 2.06008 2.06499 2.63232 2.05017 2.62963 2.04779 2.67763 2.64223 2.64103 2.63408 2.04919 2.04854 2.59698 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.05650 2.05868 2.06309 2.06040 1.92332 2.02576 2.09295 1.94646 2.24091 2.01306 2.00612 2.19182 1.82226 2.15449 2.05760 2.07075 2.11597 2.05592 2.11128 2.01301 1.80569 1.90374 1.92529 1.91159 1.89983 2.11934 2.07508 2.08848 2.09907 2.07330 2.11080 2.15719 2.15941 1.96629 2.08717 2.10012 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22890 2.23937 2.09417 2.09137 2.09762 2.09462 2.10641 2.08203 2.18022 1.92906 2.17355 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0.00007 0.00009 0.00008 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00005 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 3.33920 2.72749 2.54686 2.64271 2.72383 2.53895 2.73023 2.30160 2.58734 2.67083 2.58014 2.70523 2.59432 2.49806 2.65068 2.85927 2.64057 2.63566 2.06008 2.06499 2.63232 2.05017 2.62963 2.04779 2.67763 2.64223 2.64103 2.63408 2.04919 2.04854 2.59698 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.05650 2.05868 2.06309 2.06040 1.92332 2.02577 2.09296 1.94646 2.24089 2.01307 2.00613 2.19184 1.82227 2.15450 2.05760 2.07074 2.11597 2.05592 2.11128 2.01303 1.80570 1.90373 1.92529 1.91157 1.89983 2.11934 2.07508 2.08848 2.09908 2.07330 2.11080 2.15719 2.15942 1.96628 2.08718 2.10011 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22890 2.23937 2.09417 2.09137 2.09762 2.09462 2.10641 2.08204 2.18022 1.92906 2.17355 2.08292 2.09548 2.10472 2.08228 2.09586 2.10491 2.08411 2.08273 2.11634 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.83281 1.92983 1.92396 1.92596 1.92609 1.92350 -1.11716 3.06210 1.04202 0.04015 -3.12944 -1.66593 1.85119 -1.08373 1.05845 3.12793 -0.03282 3.08112 3.06027 0.98287 -1.14838 -3.06402 0.00279 0.41797 -2.72749 -2.63482 0.50290 0.00304 -3.10646 3.06192 -0.04758 -0.99922 2.13683 1.72111 -1.42602 2.92236 -0.24676 0.20057 -2.96855 3.10876 -0.00760 0.01246 -3.12342 3.12507 -0.01081 -0.74408 1.29331 -2.89913 2.42670 -1.81909 0.27165 0.00903 3.12463 3.12307 -0.04452 -3.13651 0.01025 -0.00044 -3.13686 0.00402 3.13353 -3.11138 0.01813 0.01370 -3.13663 -3.13318 -0.00032 -3.10686 0.00341 0.00947 3.11973 3.13400 -0.00016 -0.00373 -3.13788 -3.12098 0.03776 0.01672 -3.10772 -0.01546 3.13492 3.13828 0.00547 -0.00713 -3.11714 3.09841 -0.01159 -0.00942 -3.13940 3.12471 -0.00526 -0.01631 -3.14028 3.10837 -0.01560 -3.13567 0.00983 -0.00576 3.13974 -3.13462 0.00307 -0.01074 3.12695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001618 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.284350e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3477 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4133 1.3653 1.4315 1.3729 1.3219 1.4027 1.5131 1.3973 1.3947 1.0901 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0883 1.0894 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0524 110.198 116.0675 119.9174 111.524 128.3945 115.34 114.942 125.5823 104.4078 123.443 117.8916 118.6451 121.2362 117.7956 120.9674 115.3372 103.4585 109.076 110.3108 109.5258 108.8525 121.4292 118.8932 119.661 120.2681 118.7913 120.94 123.5978 123.7253 112.66 119.5863 120.3277 120.0856 119.9665 119.7758 120.254 119.4692 119.9769 120.552 107.4462 121.7369 130.7852 103.9593 127.7068 128.3064 119.9871 119.8266 120.185 120.0126 120.6885 119.2917 124.9175 110.527 124.5351 119.3427 120.0624 120.5915 119.3057 120.0841 120.6025 119.4105 119.3319 121.2572 110.4687 110.6845 104.9964 110.516 110.1179 109.926 105.0124 110.5714 110.2346 110.3496 110.357 110.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 -64.012 175.443 59.7009 2.2944 -179.3079 -95.4539 106.0683 -62.0971 60.6404 179.2131 -1.8818 176.5336 175.3425 56.3165 -65.7953 -175.565 0.1615 23.9503 -156.2722 -150.9754 28.802 0.1725 -177.9864 175.4455 -2.7134 -57.2482 122.4347 98.6086 -81.7085 167.4359 -14.1413 11.4955 -170.0817 178.1193 -0.4365 0.7157 -178.9571 179.0538 -0.6191 -42.6381 74.0951 -166.1139 139.0356 -104.2312 15.5598 0.5174 179.0283 178.9372 -2.5518 -179.7092 0.5871 -0.0254 -179.7291 0.2302 179.5382 -178.2695 1.0385 0.7848 -179.7156 -179.518 -0.0184 -178.0112 0.1927 0.5426 178.7464 179.5646 -0.0096 -0.2133 -179.7875 -178.8184 2.1642 0.9579 -178.0595 -0.8852 179.6181 179.8101 0.3134 -0.4075 -178.5966 177.5245 -0.6646 -0.5397 -179.874 179.033 -0.3014 -0.9343 -179.9251 178.0968 -0.894 -179.6605 0.5632 -0.3298 179.894 -179.6009 0.1756 -0.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542721621 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.3156,-.1089,-1.0402;2.1195,-.6281,2.0111;4.1827,.4908,.239;1.4704,-.5403,-1.6346;3.5103,-1.4691,-1.406;-.8915,-1.5904,.77;2.9946,.5193,-.4357;-.1012,-.6474,1.3138;1.6207,1.6693,1.2318;2.0936,1.5495,-.0766;2.002,.7419,2.3576;.7658,2.7279,1.5225;1.7002,2.4531,-1.0573;1.0467,-1.2414,1.5123;-2.1839,-1.2495,.3485;.3711,3.6308,.548;.8305,3.4869,-.7528;-.2411,-2.7705,.6344;1.0272,-2.595,1.1123;-2.5619,.0895,.2988;-3.0943,-2.2333,-.0263;2.7164,-.585,-1.1806;-3.8325,.4392,-.1253;-4.3614,-1.8824,-.46;-4.7273,-.5471,-.5065;5.1665,1.2728,-.4286;1.0546,-1.5986,-2.4936;2.9802,1.0127,2.7568;1.2783,.8599,3.1697;.3822,2.8312,2.5308;2.0831,2.3413,-2.0637;-.304,4.4373,.8034;.5238,4.1806,-1.5244;-.7007,-3.6423,.1995;1.8248,-3.3176,1.158;-1.8664,.8657,.5846;-2.8406,-3.2834,.0189;-4.1121,1.4835,-.1608;-5.0575,-2.6575,-.7506;5.3505,.9109,-1.4424;4.8903,2.3299,-.4635;6.0776,1.1672,.1584;-.004,-1.4316,-2.6756;1.1872,-2.5764,-2.0323;1.5889,-1.5714,-3.4442; 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5.528171 2.373232 4.875973 5.129630 5.052188 5.089087 5.547290 3.433816 0.000000 7.824323 4.830734 4.948095 4.834302 6.299376 5.376277 4.187088 4.371810 2.424223 2.772884 3.778956 1.385923 2.393798 5.012441 5.512323 0.000000 8.004983 5.121903 4.604077 4.171980 5.671882 5.573436 3.686502 4.715023 2.804789 2.409577 4.310711 2.399455 1.384816 5.247293 5.721333 1.387026 0.000000 6.840135 3.472461 5.510285 3.612692 4.464298 1.354224 4.736822 2.233509 4.851267 4.961771 4.509791 5.659897 5.823784 2.183400 2.483833 6.431075 6.498265 0.000000 8.045567 2.422721 4.499139 3.458877 3.711482 2.192653 3.995686 2.259819 4.306999 4.441591 3.692666 5.345015 5.535638 1.411571 3.564420 6.285642 6.364473 1.366736 0.000000 3.990287 5.036186 6.756890 4.516067 6.496764 2.415469 5.621305 2.762006 4.567392 4.893575 5.049184 4.419540 5.058815 4.033077 1.392235 4.604979 4.914993 3.698388 4.555235 0.000000 3.989687 5.823442 7.774795 5.127388 6.790358 2.429025 6.694723 3.642821 6.248601 6.420870 6.364606 6.474009 6.783298 4.527595 1.391827 6.835715 6.975177 2.977561 4.291228 2.405100 0.000000 9.045612 3.247257 2.307099 1.326847 1.209517 4.222813 1.360743 3.763524 3.478691 2.482472 3.845725 4.699592 3.205905 3.235775 5.176165 5.124540 4.507714 4.100884 3.485771 5.523038 6.149279 0.000000 2.702524 6.413226 8.023639 5.599831 7.694035 3.683772 6.834540 4.144179 5.752569 6.029398 6.348043 5.394165 5.961095 5.414025 2.407058 5.320663 5.605847 4.876127 5.861251 1.384322 2.774328 6.711893 0.000000 2.701970 7.048611 8.895179 6.098517 7.939173 3.693099 7.738205 4.777197 7.159828 7.320745 7.437735 7.174501 7.476436 5.792099 2.407451 7.335426 7.474734 4.354692 5.658424 2.775304 1.384475 7.231741 2.404514 0.000000 1.731924 7.295496 9.001227 6.299574 8.337723 4.175123 7.795479 4.972405 6.944899 7.148831 7.426220 6.709418 7.114585 6.155989 2.773675 6.675359 6.871902 5.135250 6.318943 2.396360 2.395933 7.474221 1.385227 1.385306 0.000000 11.581136 4.341628 1.423021 4.289843 3.349083 6.806905 2.298952 5.871265 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5.883905 5.865023 5.799274 4.276150 2.470920 2.483848 0.000000 6.748998 4.507878 6.397808 4.207115 5.003239 2.138258 5.601513 3.251201 5.887878 5.902481 5.584204 6.669306 6.670639 3.246679 2.819126 7.359882 7.353668 1.077200 2.217158 4.171349 2.786721 4.788289 5.154792 4.115015 5.127605 7.679606 3.809235 6.461990 5.745272 6.965128 6.976740 8.111770 8.103645 0.000000 9.021859 2.836972 4.572643 3.954464 3.582157 3.242206 4.316287 3.295998 4.991626 5.028512 4.236809 6.148377 6.182604 2.245408 4.582797 7.125044 7.137325 2.200350 1.077235 5.620493 5.174562 3.705555 6.911210 6.553410 7.305906 5.895480 4.108837 4.758463 4.668771 6.463215 6.516900 8.049580 8.069198 2.720667 0.000000 4.835858 4.489300 6.070589 4.246906 6.190541 2.648979 4.978948 2.436631 3.636578 4.072669 4.257174 3.357940 4.235133 3.712960 2.151898 3.557200 3.991600 3.983148 4.541748 1.080722 3.388925 5.120727 2.133364 3.855962 3.372134 7.117184 4.907128 5.313115 4.070864 3.564694 4.978938 3.904510 4.598910 4.672128 5.608346 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4.011808 3.182879 4.271598 5.132000 3.812544 5.372838 8.158301 5.549034 4.993270 7.112818 6.074439 8.124055 9.424256 3.230729 9.358686 10.505800 10.463848 0.000000 8.097071 4.534846 4.695580 1.444779 2.692513 3.943494 3.566390 4.129984 4.938131 4.132504 5.347924 5.866041 4.453762 3.920350 4.594860 6.103088 5.467245 3.655497 3.642398 4.937763 5.400574 2.366118 5.967652 6.347841 6.585291 5.524882 0.000000 10.235529 2.001011 2.705433 4.761894 4.679152 5.116919 3.159101 3.813486 2.150085 2.976379 1.090149 3.118625 4.251928 3.238173 6.200122 4.353049 4.816045 5.436983 4.437705 6.266244 7.453607 4.096639 7.558623 8.572610 8.604569 3.808080 6.006710 0.000000 8.811154 2.075625 4.101133 4.935554 5.473725 4.056481 4.026487 2.737865 2.142115 3.435189 1.092743 2.573747 4.569847 2.677222 4.955236 3.962082 4.783729 4.680353 4.025103 4.991593 6.167885 4.721981 6.222263 7.206190 7.215534 5.327818 6.064254 1.775494 0.000000 8.138704 3.919041 5.032994 5.400451 6.560426 4.867401 4.606674 3.644820 2.143478 3.382090 2.674187 1.084903 3.859066 4.221914 5.233515 2.147810 3.393981 5.903629 5.617059 4.639197 6.536598 5.513552 5.563985 7.228564 6.797488 5.937382 6.646392 3.272894 2.289737 0.000000 9.347162 5.058150 3.664958 3.082175 4.245689 5.997446 2.603550 5.235327 3.404994 2.139016 4.705422 3.857738 1.083645 5.305149 6.472701 3.395960 2.158994 6.501892 6.132329 5.932366 7.759477 3.213415 6.835054 8.466231 8.047823 3.734256 4.265157 5.036473 5.523944 4.942479 0.000000 7.922017 5.764289 6.037338 5.810777 7.389986 6.099099 5.295468 5.134845 3.409995 3.864684 4.652306 2.148603 3.391814 5.901969 6.075667 1.084382 2.154514 7.247504 7.185869 5.015411 7.359747 6.198328 5.533228 7.725591 6.913008 6.562117 7.021743 5.197928 4.618552 2.468420 4.299410 0.000000 8.544806 6.203820 5.534973 4.884208 6.489764 6.581006 4.568353 5.784673 3.901909 3.397735 5.413917 3.399142 2.149181 6.330374 6.638688 2.157376 1.084043 7.497851 7.396919 5.645320 7.922889 5.327161 6.189570 8.318402 7.539518 5.704955 6.014277 5.880091 5.844745 4.293573 2.490349 2.491290 0.000000 6.763520 4.539313 6.669475 4.425517 5.217286 2.138906 5.899800 3.274923 5.992237 6.122498 5.637913 6.702279 6.911496 3.264629 2.817094 7.433238 7.524513 1.078062 2.233020 4.121850 2.847783 5.035933 5.114578 4.152870 5.111900 7.981826 3.936704 6.497953 5.745221 6.913666 7.270742 8.141508 8.291706 0.000000 9.074809 2.836897 4.720122 3.907829 3.525809 3.259212 4.456643 3.313099 5.034597 5.120207 4.262219 6.158378 6.271505 2.244043 4.609376 7.147598 7.195838 2.210153 1.077347 5.620824 5.223534 3.711687 6.920749 6.600851 7.325728 6.041886 3.914556 4.759215 4.664519 6.440423 6.617486 8.055755 8.131861 2.746463 0.000000 4.882300 4.582126 6.183915 4.142893 6.137272 2.650072 5.068362 2.522140 3.779618 4.172036 4.432876 3.502940 4.306114 3.763398 2.151744 3.663697 4.064856 3.942038 4.525245 1.081821 3.400907 5.094079 2.148879 3.876343 3.385119 7.274144 4.721410 5.494384 4.319714 3.722339 5.018634 4.002172 4.646920 4.583681 5.573062 0.000000 4.872721 5.956337 8.351829 5.953630 7.249702 2.679746 7.457165 3.984804 6.901711 7.275805 6.695013 7.180356 7.864183 4.624002 2.161050 7.777907 8.097367 2.783601 4.110475 3.407436 1.082743 6.809707 3.876355 2.140766 3.379730 9.684203 5.582071 7.694350 6.477841 7.173561 8.361664 8.217390 8.754434 2.326172 4.861128 4.300717 0.000000 2.874875 7.040222 8.571306 6.222694 8.379930 4.575730 7.382922 4.860820 6.082083 6.409077 6.827647 5.469142 6.180258 6.142408 3.397431 5.200038 5.577918 5.803410 6.704085 2.148410 3.876756 7.346529 1.082820 3.405252 2.154373 9.558392 6.506352 7.873323 6.573684 5.534335 6.762032 5.071341 5.749856 6.112586 7.753206 2.477173 4.959139 0.000000 2.872870 7.995844 10.230208 7.524590 9.200307 4.584477 9.170314 5.752460 8.380774 8.738970 8.470129 8.317657 9.011894 6.696017 3.397613 8.605422 8.942149 5.073477 6.418088 3.877228 2.149152 8.601887 3.405219 1.082679 2.154033 11.481479 7.123435 9.536661 8.159277 8.265790 9.490319 8.788432 9.374187 4.646082 7.242839 4.959009 2.464012 4.299227 0.000000 12.251370 4.967891 2.091482 4.254724 3.074822 7.383116 2.614020 6.530401 4.733417 3.689078 5.065759 5.878685 4.138668 5.783340 8.421756 6.176115 5.426988 7.276897 6.287343 8.430881 9.630948 3.110250 9.640323 10.702690 10.694664 1.093062 5.209139 4.726554 6.150712 6.757361 3.785358 7.206952 6.030227 8.047167 6.169856 7.636474 9.860935 9.862054 11.647766 0.000000 11.931624 4.828240 2.094793 4.659814 4.188660 7.378312 2.606112 6.305791 3.840491 2.986292 4.404391 4.731127 3.306611 5.781773 8.307986 4.943911 4.331533 7.577592 6.647279 8.088845 9.632110 3.730495 9.245617 10.621098 10.435941 1.093920 5.919587 3.980511 5.397344 5.582890 3.245455 5.892475 4.952664 8.483138 6.763402 7.155021 10.004278 9.322496 11.636855 1.797101 0.000000 12.906105 4.757739 2.020213 5.312398 4.088662 7.769024 3.235287 6.719724 4.644137 4.054882 4.629301 5.754696 4.789414 5.882299 8.903022 6.297446 5.884958 7.711370 6.561103 8.938155 10.153248 4.087018 10.208790 11.287322 11.299411 1.090848 6.417495 3.938703 5.628709 6.437031 4.790031 7.274281 6.624077 8.593849 6.418155 8.098560 10.350390 10.436423 12.250321 1.790243 1.788849 0.000000 7.124556 5.035258 5.497577 2.021439 3.742041 3.694745 4.252820 4.098409 5.198746 4.502236 5.734167 5.909823 4.634694 4.222527 4.018298 6.017680 5.422635 3.629112 3.990660 4.257167 4.739787 3.234032 5.132248 5.529819 5.691478 6.352414 1.088255 6.522842 6.316837 6.649141 4.507475 6.827927 5.872111 3.792375 4.463643 4.169569 5.043224 5.661843 6.299274 6.099325 6.621112 7.289448 0.000000 8.313505 4.296019 4.850684 2.092915 2.629996 3.679267 3.927328 4.008858 5.246569 4.631469 5.350374 6.271436 5.206716 3.586266 4.516586 6.713298 6.236399 3.035121 2.952122 5.152143 5.184860 2.641597 6.251444 6.270879 6.727375 5.819943 1.089409 5.989498 6.016470 6.940423 5.131800 7.645200 6.886515 3.214613 3.049444 5.065993 5.160059 6.930302 6.968303 5.541707 6.365940 6.589965 1.787640 0.000000 8.904198 5.357341 4.982373 2.090540 2.772323 5.034394 3.928072 5.183949 5.655723 4.654504 6.140097 6.610165 4.811649 4.896640 5.645074 6.728705 5.909624 4.685195 4.589783 5.920819 6.398003 2.704366 6.870905 7.277003 7.478948 5.564449 1.091738 6.687184 6.945086 7.469884 4.378565 7.661314 6.340926 4.881056 4.697738 5.672083 6.562216 7.339240 8.011964 5.045501 5.974967 6.470311 1.789634 1.788963 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0741,.686;-1.9728,-.9938,-1.8095;-4.3263,-.1998,-.1981;-1.4552,-.7556,1.7193;-3.2674,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2762;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.2081;-2.1449,.3859,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3873,-1.3915;2.5321,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.612;-.447,-2.7134,-.9972;2.6011,.5738,-.1296;3.689,-1.5691,-.4328;-2.6782,-1.0298,1.2353;3.8216,1.146,.2129;4.9084,-1.002,-.0754;4.963,.351,.2423;-5.4989,.3345,.4478;-.8359,-1.7968,2.5065;-3.1707,.4201,-2.5644;-1.4662,.6122,-3.0229;-.8485,2.7184,-2.3707;-2.6636,2.0427,2.1765;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5231,-3.4039,-.2046;-1.108,-3.5639,-.9759;1.7024,1.1758,-.1415;3.6523,-2.6151,-.7101;3.8761,2.1979,.464;5.8056,-1.6079,-.0622;-5.6554,-.1482,1.4159;-5.4131,1.4183,.5692;-6.3239,.1,-.2261;.1621,-1.4251,2.7304;-.776,-2.7233,1.9365;-1.3972,-1.9572,3.429; 0.3227741 0.1059287 0.0949006 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= 721 721 721 721 721 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= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 3.93902230e-01 8.61619407e-01 3.62257311e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013954236 0.003820704 -0.004799172 0.011603532 -0.004585078 0.002860101 0.011034102 -0.004548371 0.013835035 -0.012004853 0.005065784 -0.000771651 0.010546552 -0.013507814 -0.003630578 -0.010093789 -0.003161634 -0.004532962 -0.007493218 0.000348420 -0.006192823 -0.001918297 0.017036613 0.005916875 0.000764794 0.000679203 0.002240725 -0.003257544 0.003983159 0.000759483 0.000249251 0.010427663 0.006332799 -0.001872346 0.001257321 0.004290619 0.001576916 0.000658796 -0.005046255 0.004779558 -0.008182886 0.000938237 -0.002676074 0.000293985 -0.000764561 -0.002980377 0.003288106 0.001495367 -0.001164162 0.002959145 -0.003629092 -0.000184718 -0.012506205 -0.003803932 0.006023002 -0.004854764 0.000721579 0.002368168 0.005357864 0.000830651 0.000154080 -0.005665874 -0.000263146 0.000636925 0.005152445 0.001761232 -0.000452892 0.005306817 0.000286496 -0.002731794 -0.004669514 -0.001121392 0.007145433 -0.001838447 0.002416057 0.010134006 0.007005049 -0.004616154 -0.005138060 -0.008288153 -0.007111067 0.001525474 -0.000890212 -0.001206875 -0.000964349 -0.001522614 -0.000191499 -0.000397815 -0.000247248 0.000954040 0.000583512 -0.001273026 -0.000566801 -0.000950107 0.001196992 0.000339346 -0.000303850 0.000947691 -0.001131538 -0.000679379 0.000297603 -0.000072124 0.000580724 0.000585684 -0.000221837 0.001094986 -0.000644328 0.000075722 0.001209781 -0.000359606 0.000344556 -0.000952481 0.000797290 -0.000261435 -0.001228791 -0.000208975 -0.000340200 -0.001374044 -0.002088927 -0.001000793 -0.002362603 0.000793897 0.000716493 0.000671519 -0.000956077 0.001670697 -0.001358671 0.001314009 0.000508230 0.001642030 0.000229769 0.002266398 0.002170104 0.001195744 -0.000284853 0.017036613 0.004688352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.54905703935 -1660.54972009008 -0.000663050729 -1660.54970792147 0.000012168613 -1660.54973476206 -0.000026840592 -1660.54973500547 -0.000000243405 -1660.54973514435 -0.000000138883 -1660.54973515790 -0.000000013548 -1660.54973515897 -0.000000001074 -1660.54973515903 -0.000000000065 -1660.54973515917 -0.000000000136 -1660.54973515910 0.000000000069 -1660.54973516 11 1.654585171195e+03 -9.241183421726e+03 3.253143716433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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) PT313949.800S Tue Oct 8 01:28:40 2024 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.338831 -0.023367 0.147455 -0.060351 -0.330502 0.059062 -0.175592 0.094704 0.292048 -0.877476 -0.575444 0.026831 0.390994 -0.005617 -0.257039 -0.360130 -0.169599 0.144410 -0.646876 -0.395016 -0.098932 0.208057 -0.518370 -0.568568 0.690979 -0.239873 -0.270606 0.210273 0.174980 0.148035 0.163867 0.159560 0.160394 0.176715 0.168377 0.207321 0.159413 0.175718 0.178726 0.183919 0.175234 0.189963 0.187425 0.177146 0.182921 -0.00000 -101.55902 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19683 -10.19357 -10.19263 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13425 -1.09492 -1.08979 -1.05189 -1.02616 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46987 -0.46271 -0.45785 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 -0.37732 -0.37071 -0.36899 -0.36324 -0.35602 -0.34979 -0.33628 -0.32326 -0.31648 -0.31179 -0.30572 -0.30090 -0.28212 -0.27533 -0.27406 -0.26338 -0.25881 -0.24914 -0.22106 -0.04062 -0.03519 -0.03100 -0.02301 0.00115 0.00727 0.01124 0.01333 0.01517 0.01925 0.02362 0.02965 0.03079 0.03548 0.03632 0.03833 0.04009 0.04899 0.05022 0.05457 0.05538 0.05888 0.05974 0.06393 0.06787 0.06934 0.07334 0.07668 0.07794 0.08104 0.08973 0.09450 0.09582 0.09852 0.10055 0.10337 0.10707 0.10804 0.11205 0.11347 0.11775 0.12087 0.12227 0.12564 0.12677 0.13441 0.13538 0.13870 0.13923 0.14286 0.14680 0.14780 0.15090 0.15199 0.15639 0.15814 0.16053 0.16282 0.16844 0.16879 0.17272 0.17472 0.17795 0.17861 0.18145 0.18336 0.18814 0.19052 0.19132 0.19280 0.19449 0.19883 0.19904 0.20307 0.20370 0.20553 0.21142 0.21235 0.21741 0.21764 0.21878 0.22355 0.22427 0.22706 0.22810 0.22974 0.23117 0.23305 0.23857 0.23910 0.24324 0.24426 0.24769 0.25020 0.25392 0.25792 0.25990 0.26462 0.26652 0.26863 0.27257 0.27587 0.27634 0.27948 0.28068 0.28393 0.29043 0.29360 0.29442 0.29860 0.30122 0.30312 0.30902 0.31249 0.31428 0.31679 0.31955 0.32408 0.32500 0.32905 0.33167 0.33455 0.33821 0.34134 0.34463 0.35031 0.35078 0.35514 0.35712 0.36054 0.36788 0.37296 0.37497 0.37975 0.38229 0.38630 0.39139 0.39257 0.39876 0.40051 0.40596 0.41217 0.41859 0.42872 0.43089 0.43560 0.44093 0.45220 0.45816 0.45967 0.46031 0.46665 0.46794 0.47760 0.49106 0.49314 0.49612 0.50453 0.50660 0.51309 0.51703 0.52203 0.53242 0.53379 0.54235 0.54452 0.54760 0.54943 0.55514 0.56600 0.56624 0.57413 0.57882 0.58316 0.58702 0.59596 0.59692 0.59955 0.60698 0.61527 0.62136 0.62290 0.63232 0.63569 0.63984 0.64426 0.65102 0.65557 0.66011 0.66466 0.67193 0.67948 0.68534 0.68666 0.69459 0.69558 0.70105 0.70228 0.70779 0.70895 0.71574 0.72265 0.72656 0.72856 0.73099 0.73244 0.73781 0.74461 0.75156 0.75307 0.75640 0.76637 0.76928 0.77524 0.78044 0.78335 0.78510 0.79336 0.79546 0.80638 0.81511 0.82195 0.82667 0.83348 0.83996 0.84865 0.84903 0.85469 0.85878 0.86195 0.86330 0.86557 0.87345 0.88456 0.88817 0.89516 0.89969 0.90602 0.91245 0.91468 0.92369 0.93008 0.93282 0.94327 0.94653 0.94993 0.95966 0.96089 0.96962 0.97656 0.99336 0.99431 1.00621 1.01119 1.01770 1.02009 1.02814 1.03824 1.04751 1.05671 1.06022 1.06661 1.07107 1.08124 1.08775 1.09096 1.09536 1.09730 1.10521 1.11434 1.11722 1.12467 1.13863 1.14080 1.14182 1.15573 1.15911 1.16630 1.18170 1.19309 1.19694 1.20096 1.21224 1.22105 1.22546 1.23756 1.24897 1.26627 1.27102 1.28777 1.29702 1.30064 1.31281 1.31851 1.32416 1.34024 1.35109 1.36034 1.37058 1.38413 1.39143 1.40295 1.42542 1.42973 1.44493 1.45180 1.45655 1.45733 1.47426 1.47677 1.49142 1.49531 1.51162 1.51938 1.52429 1.52942 1.53384 1.53916 1.54901 1.55317 1.57278 1.57417 1.57552 1.57977 1.58506 1.59058 1.59275 1.60040 1.60437 1.60920 1.61558 1.62192 1.63081 1.64204 1.64707 1.65784 1.66439 1.67096 1.68676 1.69525 1.69761 1.70555 1.71301 1.72291 1.72927 1.73930 1.74925 1.75265 1.76341 1.76682 1.77116 1.77766 1.78339 1.78544 1.79915 1.80619 1.80831 1.81995 1.82234 1.83391 1.84939 1.85489 1.86318 1.86516 1.88373 1.89511 1.90192 1.91017 1.91587 1.91800 1.92220 1.92452 1.93479 1.94396 1.94974 1.95145 1.95565 1.96271 1.97131 1.98350 1.98494 1.99507 2.00774 2.00956 2.02278 2.02573 2.02772 2.05557 2.05654 2.06308 2.07112 2.07727 2.08619 2.09514 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16824 2.17909 2.19617 2.20799 2.21172 2.23383 2.24674 2.25486 2.26747 2.27474 2.28627 2.29054 2.30409 2.32400 2.36369 2.38637 2.39559 2.40076 2.41426 2.42101 2.43081 2.44208 2.44816 2.45950 2.47628 2.47942 2.49077 2.51251 2.52095 2.52727 2.53106 2.53797 2.54727 2.55722 2.56769 2.57274 2.59113 2.60039 2.60199 2.62180 2.63277 2.63783 2.65375 2.65831 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71738 2.72420 2.72877 2.73773 2.75525 2.76199 2.76786 2.76982 2.77901 2.78534 2.78744 2.79922 2.80094 2.80226 2.81830 2.82932 2.83344 2.83745 2.84729 2.84869 2.85582 2.87170 2.88267 2.88824 2.89556 2.90241 2.91184 2.91733 2.92337 2.93207 2.93910 2.94145 2.95003 2.95671 2.98823 2.99728 3.02536 3.03670 3.04748 3.05592 3.07443 3.07607 3.08113 3.09763 3.12335 3.13157 3.13988 3.16461 3.17850 3.19081 3.19635 3.20982 3.22305 3.22514 3.23581 3.25579 3.29966 3.33052 3.34241 3.35657 3.36837 3.38761 3.39208 3.40461 3.42121 3.44573 3.45063 3.48101 3.51052 3.53711 3.54980 3.56919 3.57064 3.59985 3.61904 3.62686 3.72164 3.74180 3.76819 3.80199 3.80735 3.81285 3.82188 3.86143 3.89594 3.89884 3.92324 3.95408 3.98177 3.99627 4.03927 4.04850 4.05609 4.07614 4.09113 4.12701 4.12825 4.14101 4.16259 4.17059 4.18959 4.19290 4.23536 4.31097 4.36166 4.56619 4.67276 4.84064 4.85326 4.93135 5.12776 5.13813 5.14977 5.16553 5.19216 5.24456 5.38399 5.42229 5.47487 5.48876 5.63936 5.82018 5.86334 5.89611 9.77252 23.56690 23.64951 23.80973 23.87339 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98321 23.99003 24.03491 24.07954 24.09396 24.09440 24.17158 24.18910 24.19365 25.82719 26.11834 26.57385 35.55546 35.56504 35.64443 49.92922 49.94484 49.99233 50.04987 215.76320 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.340999 -0.039961 0.089112 -0.038972 -0.332326 0.246453 -0.133914 -0.030691 0.241865 -0.937771 -0.496565 0.061873 0.366454 -0.125876 -0.291228 -0.349846 -0.172689 0.051403 -0.520001 -0.323693 -0.126547 0.215260 -0.385237 -0.636444 0.607700 -0.234475 -0.266383 0.211675 0.178334 0.151339 0.167011 0.161421 0.163047 0.179228 0.169775 0.210241 0.163279 0.179521 0.183284 0.184194 0.176298 0.189653 0.188339 0.181509 0.183352 -0.00000 3.76092500e-01 8.64037925e-01 4.03663373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9559 2.1962 1.0260 2.6057 -173.5953 -148.6790 -158.3501 -28.4397 -1.1174 -0.4650 -13.3872 11.5292 1.8581 -28.4397 -1.1174 -0.4650 -180.4750 -2.4936 21.2645 54.4134 4.2095 -11.7455 -35.2603 12.3020 4.4857 -12.1431 -10755.8035 -2757.0087 -1394.5680 -490.2057 -92.1465 -40.6166 41.6237 6.8341 -65.0555 -2342.6435 -2074.8205 -735.2378 79.2375 10.9035 -23.7587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5497352 2.542E-9 2.651E-6 -17.000338,15.6406151,1.3597228,16.2991779,-0.973429,0.8692849 C01 [X(C19H18Cl1N3O4)] -0.5208388 0.7873662 -0.3996655 -0.000001780 0.000004219 0.000006931 0.000001719 -0.000002147 -0.000003068 -0.000000269 -0.000002634 -0.000004210 -0.000007374 -0.000000810 -0.000000324 -0.000000941 -0.000003855 -0.000003142 -0.000006128 0.000000875 0.000003435 0.000001269 -0.000003309 -0.000000897 0.000002330 0.000002571 0.000000408 0.000001435 -0.000000742 -0.000000608 0.000000513 0.000000237 -0.000003118 0.000002347 0.000000785 -0.000000278 0.000002941 -0.000000671 0.000000049 0.000000857 -0.000000890 -0.000001853 0.000003278 0.000001282 0.000000716 0.000000544 0.000003270 0.000001646 0.000002825 0.000000453 -0.000000414 0.000001025 -0.000000156 -0.000001048 0.000002025 -0.000000888 -0.000000524 -0.000001528 -0.000002204 -0.000001862 0.000000905 0.000001550 0.000003371 -0.000003186 0.000001189 0.000004010 0.000001793 0.000000062 -0.000002303 -0.000000923 0.000002333 0.000004224 0.000000280 0.000001751 0.000005875 -0.000000587 0.000004793 0.000005378 0.000001101 -0.000002358 -0.000006092 -0.000002836 0.000000082 -0.000000339 0.000003598 -0.000001252 -0.000003418 0.000003350 -0.000000484 -0.000001117 0.000004058 0.000000105 -0.000000036 -0.000000611 -0.000001660 -0.000002237 0.000003222 0.000000500 0.000000316 0.000001178 -0.000000078 -0.000000607 -0.000002473 0.000000736 0.000002274 -0.000000647 -0.000000316 -0.000000633 0.000000392 0.000001461 0.000002218 -0.000001153 0.000002337 0.000003905 0.000000313 0.000002892 0.000004594 -0.000002069 0.000003486 0.000006238 -0.000000788 -0.000003348 -0.000005652 0.000000795 -0.000002651 -0.000005062 0.000000640 -0.000003785 -0.000005706 -0.000003616 0.000000468 0.000000004 -0.000003587 -0.000001386 0.000000188 -0.000004241 -0.000001810 -0.000001234 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.932,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF64 octanol EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.9321,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; Optimization pyraclostrobin CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3477 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4133 1.3653 1.4315 1.3729 1.3219 1.4027 1.5131 1.3973 1.3947 1.0901 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0883 1.0894 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0524 110.198 116.0675 119.9174 111.524 128.3945 115.34 114.942 125.5823 104.4078 123.443 117.8916 118.6451 121.2362 117.7956 120.9674 115.3372 103.4585 109.076 110.3108 109.5258 108.8525 121.4292 118.8932 119.661 120.2681 118.7913 120.94 123.5978 123.7253 112.66 119.5863 120.3277 120.0856 119.9665 119.7758 120.254 119.4692 119.9769 120.552 107.4462 121.7369 130.7852 103.9593 127.7068 128.3064 119.9871 119.8266 120.185 120.0126 120.6885 119.2917 124.9175 110.527 124.5351 119.3427 120.0624 120.5915 119.3057 120.0841 120.6025 119.4105 119.3319 121.2572 110.4687 110.6845 104.9964 110.516 110.1179 109.926 105.0124 110.5714 110.2346 110.3496 110.357 110.2083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 -64.012 175.443 59.7009 2.2944 -179.3079 -95.4539 106.0683 -62.0971 60.6404 179.2131 -1.8818 176.5336 175.3425 56.3165 -65.7953 -175.565 0.1615 23.9503 -156.2722 -150.9754 28.802 0.1725 -177.9864 175.4455 -2.7134 -57.2482 122.4347 98.6086 -81.7085 167.4359 -14.1413 11.4955 -170.0817 178.1193 -0.4365 0.7157 -178.9571 179.0538 -0.6191 -42.6381 74.0951 -166.1139 139.0356 -104.2312 15.5598 0.5174 179.0283 178.9372 -2.5518 -179.7092 0.5871 -0.0254 -179.7291 0.2302 179.5382 -178.2695 1.0385 0.7848 -179.7156 -179.518 -0.0184 -178.0112 0.1927 0.5426 178.7464 179.5646 -0.0096 -0.2133 -179.7875 -178.8184 2.1642 0.9579 -178.0595 -0.8852 179.6181 179.8101 0.3134 -0.4075 -178.5966 177.5245 -0.6646 -0.5397 -179.874 179.033 -0.3014 -0.9343 -179.9251 178.0968 -0.894 -179.6605 0.5632 -0.3298 179.894 -179.6009 0.1756 -0.6155 179.161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00150 0.00270 0.00332 0.00488 0.00579 0.00703 0.00853 0.00938 0.01086 0.01147 0.01239 0.01537 0.01633 0.01700 0.01756 0.01760 0.01785 0.01834 0.02058 0.02111 0.02152 0.02298 0.02327 0.02511 0.02541 0.02679 0.02717 0.02815 0.02823 0.02893 0.02919 0.03239 0.04538 0.05136 0.05290 0.06231 0.07732 0.08248 0.08300 0.08318 0.08376 0.09102 0.10208 0.10795 0.10806 0.10839 0.11172 0.11530 0.11598 0.11817 0.12125 0.12454 0.12528 0.12626 0.12826 0.14931 0.15342 0.17178 0.17446 0.17958 0.18406 0.18578 0.18616 0.18818 0.18934 0.19026 0.19111 0.19276 0.19784 0.20526 0.20682 0.22125 0.22430 0.22999 0.23052 0.24395 0.24665 0.25075 0.26113 0.26335 0.26708 0.28675 0.29317 0.30170 0.30771 0.31851 0.32183 0.32869 0.33188 0.33480 0.33704 0.34008 0.34199 0.34491 0.34601 0.34871 0.34953 0.35584 0.35738 0.35770 0.36015 0.36027 0.36032 0.36158 0.36190 0.36364 0.37218 0.37350 0.37919 0.39011 0.40085 0.40958 0.41428 0.41899 0.42649 0.44804 0.44958 0.45696 0.46412 0.46593 0.46738 0.47927 0.49479 0.50215 0.50482 0.51110 0.57426 0.75726 0.79659 Angle between quadratic step and forces= 78.95 degrees. 1 2 0.00015636 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 3.33920 2.72750 2.54686 2.64271 2.72383 2.53895 2.73024 2.30160 2.58734 2.67083 2.58013 2.70523 2.59433 2.49806 2.65068 2.85927 2.64056 2.63566 2.06008 2.06499 2.63232 2.05017 2.62963 2.04779 2.67763 2.64223 2.64103 2.63408 2.04919 2.04854 2.59698 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62833 2.04597 2.06559 2.06721 2.06140 2.05650 2.05868 2.06309 2.06040 1.92332 2.02576 2.09295 1.94646 2.24091 2.01306 2.00612 2.19182 1.82226 2.15449 2.05760 2.07075 2.11597 2.05592 2.11128 2.01301 1.80569 1.90374 1.92529 1.91159 1.89983 2.11934 2.07508 2.08848 2.09907 2.07330 2.11080 2.15719 2.15941 1.96629 2.08717 2.10012 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22890 2.23937 2.09417 2.09137 2.09762 2.09462 2.10641 2.08203 2.18022 1.92906 2.17355 2.08292 2.09548 2.10472 2.08228 2.09586 2.10491 2.08411 2.08274 2.11634 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.83281 1.92984 1.92396 1.92596 1.92609 1.92350 -1.11722 3.06206 1.04198 0.04004 -3.12951 -1.66599 1.85124 -1.08380 1.05837 3.12786 -0.03284 3.08109 3.06030 0.98291 -1.14834 -3.06419 0.00282 0.41801 -2.72747 -2.63502 0.50269 0.00301 -3.10645 3.06210 -0.04736 -0.99917 2.13689 1.72105 -1.42608 2.92231 -0.24681 0.20063 -2.96849 3.10877 -0.00762 0.01249 -3.12339 3.12508 -0.01080 -0.74418 1.29320 -2.89924 2.42663 -1.81918 0.27157 0.00903 3.12463 3.12304 -0.04454 -3.13652 0.01025 -0.00044 -3.13686 0.00402 3.13353 -3.11139 0.01813 0.01370 -3.13663 -3.13318 -0.00032 -3.10688 0.00336 0.00947 3.11971 3.13399 -0.00017 -0.00372 -3.13788 -3.12097 0.03777 0.01672 -3.10772 -0.01545 3.13493 3.13828 0.00547 -0.00711 -3.11710 3.09839 -0.01160 -0.00942 -3.13939 3.12471 -0.00526 -0.01631 -3.14028 3.10837 -0.01560 -3.13567 0.00983 -0.00576 3.13974 -3.13463 0.00306 -0.01074 3.12695 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00010 -0.00011 0.00016 0.00016 -0.00006 0.00004 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00029 0.00029 0.00029 0.00007 -0.00002 -0.00003 -0.00002 0.00008 0.00008 0.00002 -0.00001 -0.00008 -0.00010 -0.00009 -0.00007 -0.00019 -0.00018 -0.00003 -0.00003 0.00008 0.00007 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00012 -0.00010 -0.00011 0.00016 0.00016 -0.00006 0.00004 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00029 0.00029 0.00029 0.00007 -0.00002 -0.00003 -0.00002 0.00008 0.00008 0.00002 -0.00001 -0.00008 -0.00010 -0.00009 -0.00007 -0.00019 -0.00018 -0.00003 -0.00003 0.00008 0.00007 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00007 -0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33921 2.72751 2.54686 2.64271 2.72383 2.53896 2.73024 2.30160 2.58735 2.67083 2.58014 2.70524 2.59433 2.49806 2.65068 2.85926 2.64056 2.63565 2.06008 2.06498 2.63233 2.05017 2.62964 2.04779 2.67764 2.64223 2.64104 2.63408 2.04919 2.04854 2.59698 2.03724 2.03589 2.62824 2.04435 2.62956 2.04609 2.62904 2.04623 2.62834 2.04597 2.06559 2.06721 2.06140 2.05650 2.05869 2.06309 2.06040 1.92331 2.02575 2.09296 1.94646 2.24090 2.01306 2.00611 2.19180 1.82226 2.15447 2.05760 2.07076 2.11596 2.05593 2.11128 2.01301 1.80569 1.90373 1.92528 1.91159 1.89985 2.11933 2.07508 2.08848 2.09907 2.07330 2.11080 2.15719 2.15941 1.96629 2.08718 2.10011 2.09589 2.09381 2.09048 2.09883 2.08513 2.09399 2.10403 1.87529 2.12471 2.28263 1.81443 2.22890 2.23938 2.09417 2.09137 2.09762 2.09462 2.10641 2.08204 2.18022 1.92905 2.17356 2.08292 2.09548 2.10472 2.08228 2.09586 2.10491 2.08411 2.08273 2.11634 1.92804 1.93181 1.83253 1.92887 1.92192 1.91857 1.83281 1.92983 1.92397 1.92597 1.92609 1.92350 -1.11734 3.06196 1.04187 0.04020 -3.12936 -1.66605 1.85128 -1.08380 1.05837 3.12786 -0.03286 3.08107 3.06059 0.98320 -1.14806 -3.06412 0.00280 0.41799 -2.72749 -2.63494 0.50277 0.00303 -3.10646 3.06202 -0.04746 -0.99926 2.13681 1.72085 -1.42626 2.92228 -0.24684 0.20071 -2.96841 3.10878 -0.00760 0.01253 -3.12337 3.12510 -0.01080 -0.74425 1.29312 -2.89931 2.42657 -1.81925 0.27151 0.00902 3.12463 3.12302 -0.04456 -3.13653 0.01024 -0.00044 -3.13685 0.00402 3.13353 -3.11139 0.01812 0.01369 -3.13664 -3.13320 -0.00033 -3.10689 0.00337 0.00946 3.11972 3.13399 -0.00017 -0.00373 -3.13789 -3.12097 0.03777 0.01672 -3.10772 -0.01544 3.13493 3.13829 0.00548 -0.00712 -3.11712 3.09841 -0.01160 -0.00942 -3.13939 3.12471 -0.00526 -0.01631 -3.14029 3.10838 -0.01560 -3.13567 0.00983 -0.00575 3.13975 -3.13463 0.00306 -0.01074 3.12695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000529 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.156335e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.767 1.4433 1.3477 1.3985 1.4414 1.3436 1.4448 1.218 1.3692 1.4133 1.3653 1.4315 1.3729 1.3219 1.4027 1.5131 1.3973 1.3947 1.0901 1.0927 1.393 1.0849 1.3915 1.0836 1.4169 1.3982 1.3976 1.3939 1.0844 1.084 1.3743 1.0781 1.0773 1.3908 1.0818 1.3915 1.0827 1.3912 1.0828 1.3909 1.0827 1.0931 1.0939 1.0908 1.0883 1.0894 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.0524 110.198 116.0675 119.9174 111.524 128.3945 115.34 114.942 125.5823 104.4078 123.443 117.8916 118.6451 121.2362 117.7956 120.9674 115.3372 103.4585 109.076 110.3108 109.5258 108.8525 121.4292 118.8932 119.661 120.2681 118.7913 120.94 123.5978 123.7253 112.66 119.5863 120.3277 120.0856 119.9665 119.7758 120.254 119.4692 119.9769 120.552 107.4462 121.7369 130.7852 103.9593 127.7068 128.3064 119.9871 119.8266 120.185 120.0126 120.6885 119.2917 124.9175 110.527 124.5351 119.3427 120.0624 120.5915 119.3057 120.0841 120.6025 119.4105 119.3319 121.2572 110.4687 110.6845 104.9964 110.516 110.1179 109.926 105.0124 110.5714 110.2346 110.3496 110.357 110.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 -64.012 175.443 59.7009 2.2944 -179.3079 -95.4539 106.0683 -62.0971 60.6404 179.2131 -1.8818 176.5336 175.3425 56.3165 -65.7953 -175.565 0.1615 23.9503 -156.2722 -150.9754 28.802 0.1725 -177.9864 175.4455 -2.7134 -57.2482 122.4347 98.6086 -81.7085 167.4359 -14.1413 11.4955 -170.0817 178.1193 -0.4365 0.7157 -178.9571 179.0538 -0.6191 -42.6381 74.0951 -166.1139 139.0356 -104.2312 15.5598 0.5174 179.0283 178.9372 -2.5518 -179.7092 0.5871 -0.0254 -179.7291 0.2302 179.5382 -178.2695 1.0385 0.7848 -179.7156 -179.518 -0.0184 -178.0112 0.1927 0.5426 178.7464 179.5646 -0.0096 -0.2133 -179.7875 -178.8184 2.1642 0.9579 -178.0595 -0.8852 179.6181 179.8101 0.3134 -0.4075 -178.5966 177.5245 -0.6646 -0.5397 -179.874 179.033 -0.3014 -0.9343 -179.9251 178.0968 -0.894 -179.6605 0.5632 -0.3298 179.894 -179.6009 0.1756 -0.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2672.9552201598 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 -0.0532132643 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.083581 0.000000 10.949643 2.960734 0.000000 8.240602 3.574446 3.496948 0.000000 10.301746 3.616720 2.680661 2.271978 0.000000 5.951691 3.434356 5.761211 3.764169 5.097962 0.000000 9.755962 2.875696 1.398464 2.232362 2.294343 4.888708 0.000000 6.738897 2.352788 4.744578 3.466357 4.686475 1.369163 3.981336 0.000000 8.652916 2.498337 2.999885 3.574439 4.472610 4.262454 2.469699 2.979684 0.000000 8.981680 3.042530 2.391375 2.689551 3.612768 4.658734 1.431549 3.595188 1.402680 0.000000 9.151168 1.443332 3.016127 4.137123 4.495105 4.098961 2.979179 2.763815 1.513058 2.568292 0.000000 8.181512 3.669425 4.303106 4.554732 5.781169 4.727251 3.725476 3.507189 1.397326 2.398711 2.503782 0.000000 8.862184 4.393944 3.460833 3.119470 4.415453 5.405786 2.420068 4.498751 2.434353 1.394729 3.843287 2.774316 0.000000 7.948287 1.347742 3.949703 3.250978 3.811057 2.126681 3.448172 1.321918 3.046813 3.509156 2.393580 3.999160 4.674205 0.000000 4.538438 4.709877 6.887987 4.539727 6.220858 1.413341 5.873599 2.408817 5.026181 5.419506 5.127820 5.153444 5.884440 3.470122 0.000000 8.050970 4.851229 4.981686 4.827597 6.319757 5.467391 4.211090 4.430712 2.433677 2.780348 3.801177 1.392966 2.405781 5.054915 5.642425 0.000000 8.396693 5.146474 4.645775 4.213981 5.740880 5.770381 3.705404 4.857401 2.817881 2.416235 4.329920 2.413084 1.391542 5.337076 5.984917 1.393894 0.000000 6.883355 3.501001 5.759830 3.798385 4.629740 1.365348 5.022225 2.260643 4.955937 5.175839 4.562158 5.697147 6.053321 2.199046 2.501735 6.507730 6.663696 0.000000 8.100609 2.438171 4.690992 3.496931 3.745842 2.208591 4.204370 2.280011 4.378845 4.587992 3.731954 5.368425 5.682328 1.416942 3.590411 6.332302 6.466693 1.374264 0.000000 4.027174 5.118561 6.970822 4.651794 6.618638 2.429795 5.855750 2.830941 4.723450 5.109559 5.180166 4.526079 5.296419 4.085495 1.398209 4.737851 5.116593 3.689348 4.566078 0.000000 4.026564 5.855092 8.134842 5.635279 7.208856 2.438345 7.139893 3.651750 6.405641 6.782440 6.400687 6.526387 7.232486 4.548336 1.397573 6.994799 7.328900 3.023433 4.328361 2.422261 0.000000 9.444867 3.125567 2.336598 1.343555 1.217955 4.463110 1.372861 3.907061 3.440098 2.494234 3.750812 4.675495 3.266555 3.276079 5.481778 5.135301 4.556197 4.315882 3.577215 5.683751 6.604143 0.000000 2.733554 6.499497 8.268544 5.807748 7.878447 3.703147 7.103926 4.208407 5.921768 6.276805 6.479556 5.513895 6.251833 5.470165 2.415202 5.486743 5.863067 4.877300 5.880476 1.390804 2.793940 6.930106 0.000000 2.732170 7.096334 9.270330 6.616450 8.375787 3.709438 8.192865 4.801788 7.336463 7.699721 7.495110 7.250421 7.957200 5.825550 2.415566 7.524830 7.868040 4.393582 5.697301 2.794579 1.391503 7.699046 2.424470 0.000000 1.767031 7.356795 9.315996 6.678221 8.659170 4.184675 8.164320 5.009096 7.117216 7.469777 7.514847 6.805206 7.519457 6.194186 2.771407 6.860953 7.217920 5.145388 6.339898 2.401294 2.401118 7.828110 1.391229 1.390853 0.000000 12.036943 4.392369 1.441389 4.376795 3.422630 7.101633 2.329212 6.097356 4.011808 3.182879 4.271598 5.132000 3.812544 5.372838 8.158301 5.549034 4.993270 7.112818 6.074439 8.124055 9.424256 3.230729 9.358686 10.505800 10.463848 0.000000 8.097071 4.534846 4.695580 1.444779 2.692513 3.943494 3.566390 4.129984 4.938131 4.132504 5.347924 5.866041 4.453762 3.920350 4.594860 6.103088 5.467245 3.655497 3.642398 4.937763 5.400574 2.366118 5.967652 6.347841 6.585291 5.524882 0.000000 10.235529 2.001011 2.705433 4.761894 4.679152 5.116919 3.159101 3.813486 2.150085 2.976379 1.090149 3.118625 4.251928 3.238173 6.200122 4.353049 4.816045 5.436983 4.437705 6.266244 7.453607 4.096639 7.558623 8.572610 8.604569 3.808080 6.006710 0.000000 8.811154 2.075625 4.101133 4.935554 5.473725 4.056481 4.026487 2.737865 2.142115 3.435189 1.092743 2.573747 4.569847 2.677222 4.955236 3.962082 4.783729 4.680353 4.025103 4.991593 6.167885 4.721981 6.222263 7.206190 7.215534 5.327818 6.064254 1.775494 0.000000 8.138704 3.919041 5.032994 5.400451 6.560426 4.867401 4.606674 3.644820 2.143478 3.382090 2.674187 1.084903 3.859066 4.221914 5.233515 2.147810 3.393981 5.903629 5.617059 4.639197 6.536598 5.513552 5.563985 7.228564 6.797488 5.937382 6.646392 3.272894 2.289737 0.000000 9.347162 5.058150 3.664958 3.082175 4.245689 5.997446 2.603550 5.235327 3.404994 2.139016 4.705422 3.857738 1.083645 5.305149 6.472701 3.395960 2.158994 6.501892 6.132329 5.932366 7.759477 3.213415 6.835054 8.466231 8.047823 3.734256 4.265157 5.036473 5.523944 4.942479 0.000000 7.922017 5.764289 6.037338 5.810777 7.389986 6.099099 5.295468 5.134845 3.409995 3.864684 4.652306 2.148603 3.391814 5.901969 6.075667 1.084382 2.154514 7.247504 7.185869 5.015411 7.359747 6.198328 5.533228 7.725591 6.913008 6.562117 7.021743 5.197928 4.618552 2.468420 4.299410 0.000000 8.544806 6.203820 5.534973 4.884208 6.489764 6.581006 4.568353 5.784673 3.901909 3.397735 5.413917 3.399142 2.149181 6.330374 6.638688 2.157376 1.084043 7.497851 7.396919 5.645320 7.922889 5.327161 6.189570 8.318402 7.539518 5.704955 6.014277 5.880091 5.844745 4.293573 2.490349 2.491290 0.000000 6.763520 4.539313 6.669475 4.425517 5.217286 2.138906 5.899800 3.274923 5.992237 6.122498 5.637913 6.702279 6.911496 3.264629 2.817094 7.433238 7.524513 1.078062 2.233020 4.121850 2.847783 5.035933 5.114578 4.152870 5.111900 7.981826 3.936704 6.497953 5.745221 6.913666 7.270742 8.141508 8.291706 0.000000 9.074809 2.836897 4.720122 3.907829 3.525809 3.259212 4.456643 3.313099 5.034597 5.120207 4.262219 6.158378 6.271505 2.244043 4.609376 7.147598 7.195838 2.210153 1.077347 5.620824 5.223534 3.711687 6.920749 6.600851 7.325728 6.041886 3.914556 4.759215 4.664519 6.440423 6.617486 8.055755 8.131861 2.746463 0.000000 4.882300 4.582126 6.183915 4.142893 6.137272 2.650072 5.068362 2.522140 3.779618 4.172036 4.432876 3.502940 4.306114 3.763398 2.151744 3.663697 4.064856 3.942038 4.525245 1.081821 3.400907 5.094079 2.148879 3.876343 3.385119 7.274144 4.721410 5.494384 4.319714 3.722339 5.018634 4.002172 4.646920 4.583681 5.573062 0.000000 4.872721 5.956337 8.351829 5.953630 7.249702 2.679746 7.457165 3.984804 6.901711 7.275805 6.695013 7.180356 7.864183 4.624002 2.161050 7.777907 8.097367 2.783601 4.110475 3.407436 1.082743 6.809707 3.876355 2.140766 3.379730 9.684203 5.582071 7.694350 6.477841 7.173561 8.361664 8.217390 8.754434 2.326172 4.861128 4.300717 0.000000 2.874875 7.040222 8.571306 6.222694 8.379930 4.575730 7.382922 4.860820 6.082083 6.409077 6.827647 5.469142 6.180258 6.142408 3.397431 5.200038 5.577918 5.803410 6.704085 2.148410 3.876756 7.346529 1.082820 3.405252 2.154373 9.558392 6.506352 7.873323 6.573684 5.534335 6.762032 5.071341 5.749856 6.112586 7.753206 2.477173 4.959139 0.000000 2.872870 7.995844 10.230208 7.524590 9.200307 4.584477 9.170314 5.752460 8.380774 8.738970 8.470129 8.317657 9.011894 6.696017 3.397613 8.605422 8.942149 5.073477 6.418088 3.877228 2.149152 8.601887 3.405219 1.082679 2.154033 11.481479 7.123435 9.536661 8.159277 8.265790 9.490319 8.788432 9.374187 4.646082 7.242839 4.959009 2.464012 4.299227 0.000000 12.251370 4.967891 2.091482 4.254724 3.074822 7.383116 2.614020 6.530401 4.733417 3.689078 5.065759 5.878685 4.138668 5.783340 8.421756 6.176115 5.426988 7.276897 6.287343 8.430881 9.630948 3.110250 9.640323 10.702690 10.694664 1.093062 5.209139 4.726554 6.150712 6.757361 3.785358 7.206952 6.030227 8.047167 6.169856 7.636474 9.860935 9.862054 11.647766 0.000000 11.931624 4.828240 2.094793 4.659814 4.188660 7.378312 2.606112 6.305791 3.840491 2.986292 4.404391 4.731127 3.306611 5.781773 8.307986 4.943911 4.331533 7.577592 6.647279 8.088845 9.632110 3.730495 9.245617 10.621098 10.435941 1.093920 5.919587 3.980511 5.397344 5.582890 3.245455 5.892475 4.952664 8.483138 6.763402 7.155021 10.004278 9.322496 11.636855 1.797101 0.000000 12.906105 4.757739 2.020213 5.312398 4.088662 7.769024 3.235287 6.719724 4.644137 4.054882 4.629301 5.754696 4.789414 5.882299 8.903022 6.297446 5.884958 7.711370 6.561103 8.938155 10.153248 4.087018 10.208790 11.287322 11.299411 1.090848 6.417495 3.938703 5.628709 6.437031 4.790031 7.274281 6.624077 8.593849 6.418155 8.098560 10.350390 10.436423 12.250321 1.790243 1.788849 0.000000 7.124556 5.035258 5.497577 2.021439 3.742041 3.694745 4.252820 4.098409 5.198746 4.502236 5.734167 5.909823 4.634694 4.222527 4.018298 6.017680 5.422635 3.629112 3.990660 4.257167 4.739787 3.234032 5.132248 5.529819 5.691478 6.352414 1.088255 6.522842 6.316837 6.649141 4.507475 6.827927 5.872111 3.792375 4.463643 4.169569 5.043224 5.661843 6.299274 6.099325 6.621112 7.289448 0.000000 8.313505 4.296019 4.850684 2.092915 2.629996 3.679267 3.927328 4.008858 5.246569 4.631469 5.350374 6.271436 5.206716 3.586266 4.516586 6.713298 6.236399 3.035121 2.952122 5.152143 5.184860 2.641597 6.251444 6.270879 6.727375 5.819943 1.089409 5.989498 6.016470 6.940423 5.131800 7.645200 6.886515 3.214613 3.049444 5.065993 5.160059 6.930302 6.968303 5.541707 6.365940 6.589965 1.787640 0.000000 8.904198 5.357341 4.982373 2.090540 2.772323 5.034394 3.928072 5.183949 5.655723 4.654504 6.140097 6.610165 4.811649 4.896640 5.645074 6.728705 5.909624 4.685195 4.589783 5.920819 6.398003 2.704366 6.870905 7.277003 7.478948 5.564449 1.091738 6.687184 6.945086 7.469884 4.378565 7.661314 6.340926 4.881056 4.697738 5.672083 6.562216 7.339240 8.011964 5.045501 5.974967 6.470311 1.789634 1.788963 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0741,.686;-1.9728,-.9938,-1.8095;-4.3263,-.1998,-.1981;-1.4552,-.7556,1.7193;-3.2674,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2762;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.2081;-2.1449,.3859,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3873,-1.3915;2.5321,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.612;-.447,-2.7134,-.9972;2.6011,.5738,-.1296;3.689,-1.5691,-.4328;-2.6782,-1.0298,1.2353;3.8216,1.146,.2129;4.9084,-1.002,-.0754;4.963,.351,.2423;-5.4989,.3345,.4478;-.8359,-1.7968,2.5065;-3.1707,.4201,-2.5644;-1.4662,.6122,-3.0229;-.8485,2.7184,-2.3707;-2.6636,2.0427,2.1765;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5231,-3.4039,-.2046;-1.108,-3.5639,-.9759;1.7024,1.1758,-.1415;3.6523,-2.6151,-.7101;3.8761,2.1979,.464;5.8056,-1.6079,-.0622;-5.6554,-.1482,1.4159;-5.4131,1.4183,.5692;-6.3239,.1,-.2261;.1621,-1.4251,2.7304;-.776,-2.7233,1.9365;-1.3972,-1.9572,3.429; 0.3227741 0.1059287 0.0949006 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= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515912 -1660.54973516 1 1.654585171771e+03 -9.241183421285e+03 3.253143715415e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13943 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 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= 6.11D-14 1.00D-09 XBig12= 3.43D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 5.71D+01 1.05D+00. 135 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 4.76D-01 4.86D-02. 135 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 2.07D-03 3.94D-03. 135 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 6.29D-06 2.57D-04. 125 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 1.28D-08 1.12D-05. 58 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 1.90D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 2.46D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 861 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.363 47.700 397.731 30.832 8.954 289.552 462.249 59.652 451.415 32.911 14.683 332.502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120188.500S Tue Oct 8 05:40:14 2024 -101.55902 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19683 -10.19357 -10.19263 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13425 -1.09492 -1.08979 -1.05189 -1.02616 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46987 -0.46271 -0.45785 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 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49.92922 49.94484 49.99233 50.04987 215.76320 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.340999 -0.039961 0.089112 -0.038972 -0.332327 0.246453 -0.133914 -0.030691 0.241865 -0.937771 -0.496565 0.061873 0.366454 -0.125876 -0.291228 -0.349846 -0.172689 0.051403 -0.520001 -0.323693 -0.126547 0.215260 -0.385237 -0.636444 0.607700 -0.234475 -0.266383 0.211675 0.178334 0.151339 0.167011 0.161421 0.163047 0.179228 0.169775 0.210241 0.163279 0.179521 0.183284 0.184194 0.176298 0.189653 0.188339 0.181509 0.183352 -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 26 27 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C 0.340999 -0.039961 0.089112 -0.038972 -0.332327 0.246453 -0.133914 -0.030691 0.241865 -0.937771 -0.106556 0.213212 0.533465 -0.125876 -0.291228 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.932,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.9321,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2672.9552201598 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 -0.0532132643 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083581 0.000000 10.949643 2.960734 0.000000 8.240602 3.574446 3.496948 0.000000 10.301746 3.616720 2.680661 2.271978 0.000000 5.951691 3.434356 5.761211 3.764169 5.097962 0.000000 9.755962 2.875696 1.398464 2.232362 2.294343 4.888708 0.000000 6.738897 2.352788 4.744578 3.466357 4.686475 1.369163 3.981336 0.000000 8.652916 2.498337 2.999885 3.574439 4.472610 4.262454 2.469699 2.979684 0.000000 8.981680 3.042530 2.391375 2.689551 3.612768 4.658734 1.431549 3.595188 1.402680 0.000000 9.151168 1.443332 3.016127 4.137123 4.495105 4.098961 2.979179 2.763815 1.513058 2.568292 0.000000 8.181512 3.669425 4.303106 4.554732 5.781169 4.727251 3.725476 3.507189 1.397326 2.398711 2.503782 0.000000 8.862184 4.393944 3.460833 3.119470 4.415453 5.405786 2.420068 4.498751 2.434353 1.394729 3.843287 2.774316 0.000000 7.948287 1.347742 3.949703 3.250978 3.811057 2.126681 3.448172 1.321918 3.046813 3.509156 2.393580 3.999160 4.674205 0.000000 4.538438 4.709877 6.887987 4.539727 6.220858 1.413341 5.873599 2.408817 5.026181 5.419506 5.127820 5.153444 5.884440 3.470122 0.000000 8.050970 4.851229 4.981686 4.827597 6.319757 5.467391 4.211090 4.430712 2.433677 2.780348 3.801177 1.392966 2.405781 5.054915 5.642425 0.000000 8.396693 5.146474 4.645775 4.213981 5.740880 5.770381 3.705404 4.857401 2.817881 2.416235 4.329920 2.413084 1.391542 5.337076 5.984917 1.393894 0.000000 6.883355 3.501001 5.759830 3.798385 4.629740 1.365348 5.022225 2.260643 4.955937 5.175839 4.562158 5.697147 6.053321 2.199046 2.501735 6.507730 6.663696 0.000000 8.100609 2.438171 4.690992 3.496931 3.745842 2.208591 4.204370 2.280011 4.378845 4.587992 3.731954 5.368425 5.682328 1.416942 3.590411 6.332302 6.466693 1.374264 0.000000 4.027174 5.118561 6.970822 4.651794 6.618638 2.429795 5.855750 2.830941 4.723450 5.109559 5.180166 4.526079 5.296419 4.085495 1.398209 4.737851 5.116593 3.689348 4.566078 0.000000 4.026564 5.855092 8.134842 5.635279 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12.036943 4.392369 1.441389 4.376795 3.422630 7.101633 2.329212 6.097356 4.011808 3.182879 4.271598 5.132000 3.812544 5.372838 8.158301 5.549034 4.993270 7.112818 6.074439 8.124055 9.424256 3.230729 9.358686 10.505800 10.463848 0.000000 8.097071 4.534846 4.695580 1.444779 2.692513 3.943494 3.566390 4.129984 4.938131 4.132504 5.347924 5.866041 4.453762 3.920350 4.594860 6.103088 5.467245 3.655497 3.642398 4.937763 5.400574 2.366118 5.967652 6.347841 6.585291 5.524882 0.000000 10.235529 2.001011 2.705433 4.761894 4.679152 5.116919 3.159101 3.813486 2.150085 2.976379 1.090149 3.118625 4.251928 3.238173 6.200122 4.353049 4.816045 5.436983 4.437705 6.266244 7.453607 4.096639 7.558623 8.572610 8.604569 3.808080 6.006710 0.000000 8.811154 2.075625 4.101133 4.935554 5.473725 4.056481 4.026487 2.737865 2.142115 3.435189 1.092743 2.573747 4.569847 2.677222 4.955236 3.962082 4.783729 4.680353 4.025103 4.991593 6.167885 4.721981 6.222263 7.206190 7.215534 5.327818 6.064254 1.775494 0.000000 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1.787640 0.000000 8.904198 5.357341 4.982373 2.090540 2.772323 5.034394 3.928072 5.183949 5.655723 4.654504 6.140097 6.610165 4.811649 4.896640 5.645074 6.728705 5.909624 4.685195 4.589783 5.920819 6.398003 2.704366 6.870905 7.277003 7.478948 5.564449 1.091738 6.687184 6.945086 7.469884 4.378565 7.661314 6.340926 4.881056 4.697738 5.672083 6.562216 7.339240 8.011964 5.045501 5.974967 6.470311 1.789634 1.788963 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0741,.686;-1.9728,-.9938,-1.8095;-4.3263,-.1998,-.1981;-1.4552,-.7556,1.7193;-3.2674,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2762;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.2081;-2.1449,.3859,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3873,-1.3915;2.5321,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.612;-.447,-2.7134,-.9972;2.6011,.5738,-.1296;3.689,-1.5691,-.4328;-2.6782,-1.0298,1.2353;3.8216,1.146,.2129;4.9084,-1.002,-.0754;4.963,.351,.2423;-5.4989,.3345,.4478;-.8359,-1.7968,2.5065;-3.1707,.4201,-2.5644;-1.4662,.6122,-3.0229;-.8485,2.7184,-2.3707;-2.6636,2.0427,2.1765;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5231,-3.4039,-.2046;-1.108,-3.5639,-.9759;1.7024,1.1758,-.1415;3.6523,-2.6151,-.7101;3.8761,2.1979,.464;5.8056,-1.6079,-.0622;-5.6554,-.1482,1.4159;-5.4131,1.4183,.5692;-6.3239,.1,-.2261;.1621,-1.4251,2.7304;-.776,-2.7233,1.9365;-1.3972,-1.9572,3.429; 0.3227741 0.1059287 0.0949006 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= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515931 -1660.54973515908 0.000000000232 -1660.54973516 2 1.654585171352e+03 -9.241183420320e+03 3.253143714869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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. 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1.97131 1.98350 1.98494 1.99507 2.00774 2.00956 2.02278 2.02573 2.02772 2.05557 2.05654 2.06308 2.07112 2.07727 2.08619 2.09514 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16824 2.17909 2.19617 2.20799 2.21172 2.23383 2.24674 2.25486 2.26747 2.27474 2.28627 2.29054 2.30409 2.32400 2.36369 2.38637 2.39559 2.40076 2.41426 2.42101 2.43081 2.44208 2.44816 2.45950 2.47628 2.47942 2.49077 2.51251 2.52095 2.52727 2.53106 2.53797 2.54727 2.55722 2.56769 2.57274 2.59113 2.60039 2.60199 2.62180 2.63277 2.63783 2.65375 2.65831 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71738 2.72420 2.72877 2.73773 2.75525 2.76199 2.76786 2.76982 2.77901 2.78534 2.78744 2.79922 2.80094 2.80226 2.81830 2.82932 2.83344 2.83745 2.84729 2.84869 2.85582 2.87170 2.88267 2.88824 2.89556 2.90241 2.91184 2.91733 2.92337 2.93207 2.93910 2.94145 2.95003 2.95671 2.98823 2.99728 3.02536 3.03670 3.04748 3.05592 3.07443 3.07607 3.08113 3.09763 3.12335 3.13157 3.13988 3.16461 3.17850 3.19081 3.19635 3.20982 3.22305 3.22514 3.23581 3.25579 3.29966 3.33052 3.34241 3.35657 3.36837 3.38761 3.39208 3.40461 3.42121 3.44573 3.45063 3.48101 3.51052 3.53711 3.54980 3.56919 3.57064 3.59985 3.61904 3.62686 3.72164 3.74180 3.76819 3.80199 3.80735 3.81285 3.82188 3.86143 3.89594 3.89884 3.92324 3.95408 3.98177 3.99627 4.03927 4.04850 4.05609 4.07614 4.09113 4.12701 4.12825 4.14101 4.16259 4.17059 4.18959 4.19290 4.23536 4.31097 4.36166 4.56619 4.67276 4.84064 4.85326 4.93135 5.12776 5.13813 5.14977 5.16553 5.19216 5.24456 5.38399 5.42229 5.47487 5.48876 5.63936 5.82018 5.86334 5.89611 9.77252 23.56690 23.64951 23.80973 23.87339 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98321 23.99003 24.03491 24.07954 24.09396 24.09440 24.17158 24.18910 24.19365 25.82719 26.11834 26.57385 35.55546 35.56504 35.64443 49.92922 49.94484 49.99233 50.04987 215.76320 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.340999 -0.039961 0.089112 -0.038972 -0.332326 0.246453 -0.133914 -0.030691 0.241865 -0.937771 -0.496565 0.061873 0.366454 -0.125876 -0.291228 -0.349846 -0.172689 0.051403 -0.520001 -0.323693 -0.126547 0.215260 -0.385237 -0.636444 0.607700 -0.234475 -0.266383 0.211675 0.178334 0.151339 0.167011 0.161421 0.163047 0.179228 0.169775 0.210241 0.163279 0.179521 0.183284 0.184194 0.176298 0.189653 0.188339 0.181509 0.183352 -0.00000 0.9559 2.1962 1.0260 2.6057 -173.5953 -148.6790 -158.3501 -28.4397 -1.1174 -0.4650 -13.3872 11.5292 1.8581 -28.4397 -1.1174 -0.4650 -180.4750 -2.4936 21.2645 54.4134 4.2095 -11.7455 -35.2603 12.3020 4.4857 -12.1431 -10755.8036 -2757.0088 -1394.5680 -490.2057 -92.1466 -40.6166 41.6237 6.8341 -65.0555 -2342.6436 -2074.8205 -735.2378 79.2375 10.9035 -23.7587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction pyraclostrobin CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5497352 RMSD=2.073e-09 Dipole=-0.5208389,0.7873664,-0.3996655 Quadrupole=-17.0003384,15.6406148,1.3597236,16.2991778,-0.9734295,0.8692853 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5699815167 -0.1753307667 -0.8441155837 0 2.0911242417 -0.6822083397 1.8465666133 0 4.2929253802 0.5688494538 0.3126589125 0 1.6217136756 -0.4705033723 -1.6905932638 0 3.6414547252 -1.4465968542 -1.3303576943 0 -1.0172127549 -1.6261544218 0.7321136662 0 3.1462146721 0.6282855485 -0.4856035621 0 -0.1871952559 -0.6734338554 1.2593727272 0 1.6395864241 1.6787082611 1.1654853465 0 2.1973322643 1.6362035573 -0.1208365729 0 1.9940090434 0.6969633596 2.2608876756 0 0.7354107648 2.7047225804 1.4523341121 0 1.8491066152 2.5812840719 -1.0856323307 0 0.9766358367 -1.2866601107 1.3894430834 0 -2.3403599924 -1.2860355738 0.3699901724 0 0.3849567823 3.6530140106 0.4940653444 0 0.9361909354 3.5874181353 -0.7845188817 0 -0.3650667852 -2.8111436487 0.5458855465 0 0.932049644 -2.6379681772 0.9655285769 0 -2.6537548536 0.0429261425 0.0689372859 0 -3.3302573881 -2.2706438593 0.3078675194 0 2.8625850259 -0.5226957904 -1.1780945462 0 -3.9510574951 0.3854086113 -0.2971894148 0 -4.6251762343 -1.9326645617 -0.0732313973 0 -4.9232859128 -0.6070296602 -0.3703767831 0 5.3603235878 1.3251805781 -0.292506487 0 1.2259855739 -1.5919554005 -2.5110390902 0 2.9864767309 0.9135163721 2.656536972 0 1.2657050253 0.7758438937 3.0717136517 0 0.2820518067 2.7437646495 2.4371976885 0 2.2981130837 2.5125703949 -2.0694804366 0 -0.3252895948 4.4335583073 0.7434347018 0 0.6654279154 4.3167870695 -1.5394075097 0 -0.8556490284 -3.6658301787 0.1087846486 0 1.7402014696 -3.3502008484 0.9484268841 0 -1.8834640877 0.8011253021 0.1150224282 0 -3.1058144268 -3.297146149 0.5691154388 0 -4.1946412862 1.4138843467 -0.5325676099 0 -5.3932213154 -2.6942811013 -0.1205783153 0 5.6268559259 0.9003737693 -1.2637352514 0 5.077059578 2.3764518895 -0.39858149 0 6.1985074486 1.2340184867 0.3996543276 0 0.1817775922 -1.4075537874 -2.755833887 0 1.3263499449 -2.525148567 -1.957966701 0 1.8290064659 -1.6258507345 -3.4204945719 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.9321,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraclostrobin CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2672.9552201598 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 -0.0532132643 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083581 0.000000 10.949643 2.960734 0.000000 8.240602 3.574446 3.496948 0.000000 10.301746 3.616720 2.680661 2.271978 0.000000 5.951691 3.434356 5.761211 3.764169 5.097962 0.000000 9.755962 2.875696 1.398464 2.232362 2.294343 4.888708 0.000000 6.738897 2.352788 4.744578 3.466357 4.686475 1.369163 3.981336 0.000000 8.652916 2.498337 2.999885 3.574439 4.472610 4.262454 2.469699 2.979684 0.000000 8.981680 3.042530 2.391375 2.689551 3.612768 4.658734 1.431549 3.595188 1.402680 0.000000 9.151168 1.443332 3.016127 4.137123 4.495105 4.098961 2.979179 2.763815 1.513058 2.568292 0.000000 8.181512 3.669425 4.303106 4.554732 5.781169 4.727251 3.725476 3.507189 1.397326 2.398711 2.503782 0.000000 8.862184 4.393944 3.460833 3.119470 4.415453 5.405786 2.420068 4.498751 2.434353 1.394729 3.843287 2.774316 0.000000 7.948287 1.347742 3.949703 3.250978 3.811057 2.126681 3.448172 1.321918 3.046813 3.509156 2.393580 3.999160 4.674205 0.000000 4.538438 4.709877 6.887987 4.539727 6.220858 1.413341 5.873599 2.408817 5.026181 5.419506 5.127820 5.153444 5.884440 3.470122 0.000000 8.050970 4.851229 4.981686 4.827597 6.319757 5.467391 4.211090 4.430712 2.433677 2.780348 3.801177 1.392966 2.405781 5.054915 5.642425 0.000000 8.396693 5.146474 4.645775 4.213981 5.740880 5.770381 3.705404 4.857401 2.817881 2.416235 4.329920 2.413084 1.391542 5.337076 5.984917 1.393894 0.000000 6.883355 3.501001 5.759830 3.798385 4.629740 1.365348 5.022225 2.260643 4.955937 5.175839 4.562158 5.697147 6.053321 2.199046 2.501735 6.507730 6.663696 0.000000 8.100609 2.438171 4.690992 3.496931 3.745842 2.208591 4.204370 2.280011 4.378845 4.587992 3.731954 5.368425 5.682328 1.416942 3.590411 6.332302 6.466693 1.374264 0.000000 4.027174 5.118561 6.970822 4.651794 6.618638 2.429795 5.855750 2.830941 4.723450 5.109559 5.180166 4.526079 5.296419 4.085495 1.398209 4.737851 5.116593 3.689348 4.566078 0.000000 4.026564 5.855092 8.134842 5.635279 7.208856 2.438345 7.139893 3.651750 6.405641 6.782440 6.400687 6.526387 7.232486 4.548336 1.397573 6.994799 7.328900 3.023433 4.328361 2.422261 0.000000 9.444867 3.125567 2.336598 1.343555 1.217955 4.463110 1.372861 3.907061 3.440098 2.494234 3.750812 4.675495 3.266555 3.276079 5.481778 5.135301 4.556197 4.315882 3.577215 5.683751 6.604143 0.000000 2.733554 6.499497 8.268544 5.807748 7.878447 3.703147 7.103926 4.208407 5.921768 6.276805 6.479556 5.513895 6.251833 5.470165 2.415202 5.486743 5.863067 4.877300 5.880476 1.390804 2.793940 6.930106 0.000000 2.732170 7.096334 9.270330 6.616450 8.375787 3.709438 8.192865 4.801788 7.336463 7.699721 7.495110 7.250421 7.957200 5.825550 2.415566 7.524830 7.868040 4.393582 5.697301 2.794579 1.391503 7.699046 2.424470 0.000000 1.767031 7.356795 9.315996 6.678221 8.659170 4.184675 8.164320 5.009096 7.117216 7.469777 7.514847 6.805206 7.519457 6.194186 2.771407 6.860953 7.217920 5.145388 6.339898 2.401294 2.401118 7.828110 1.391229 1.390853 0.000000 12.036943 4.392369 1.441389 4.376795 3.422630 7.101633 2.329212 6.097356 4.011808 3.182879 4.271598 5.132000 3.812544 5.372838 8.158301 5.549034 4.993270 7.112818 6.074439 8.124055 9.424256 3.230729 9.358686 10.505800 10.463848 0.000000 8.097071 4.534846 4.695580 1.444779 2.692513 3.943494 3.566390 4.129984 4.938131 4.132504 5.347924 5.866041 4.453762 3.920350 4.594860 6.103088 5.467245 3.655497 3.642398 4.937763 5.400574 2.366118 5.967652 6.347841 6.585291 5.524882 0.000000 10.235529 2.001011 2.705433 4.761894 4.679152 5.116919 3.159101 3.813486 2.150085 2.976379 1.090149 3.118625 4.251928 3.238173 6.200122 4.353049 4.816045 5.436983 4.437705 6.266244 7.453607 4.096639 7.558623 8.572610 8.604569 3.808080 6.006710 0.000000 8.811154 2.075625 4.101133 4.935554 5.473725 4.056481 4.026487 2.737865 2.142115 3.435189 1.092743 2.573747 4.569847 2.677222 4.955236 3.962082 4.783729 4.680353 4.025103 4.991593 6.167885 4.721981 6.222263 7.206190 7.215534 5.327818 6.064254 1.775494 0.000000 8.138704 3.919041 5.032994 5.400451 6.560426 4.867401 4.606674 3.644820 2.143478 3.382090 2.674187 1.084903 3.859066 4.221914 5.233515 2.147810 3.393981 5.903629 5.617059 4.639197 6.536598 5.513552 5.563985 7.228564 6.797488 5.937382 6.646392 3.272894 2.289737 0.000000 9.347162 5.058150 3.664958 3.082175 4.245689 5.997446 2.603550 5.235327 3.404994 2.139016 4.705422 3.857738 1.083645 5.305149 6.472701 3.395960 2.158994 6.501892 6.132329 5.932366 7.759477 3.213415 6.835054 8.466231 8.047823 3.734256 4.265157 5.036473 5.523944 4.942479 0.000000 7.922017 5.764289 6.037338 5.810777 7.389986 6.099099 5.295468 5.134845 3.409995 3.864684 4.652306 2.148603 3.391814 5.901969 6.075667 1.084382 2.154514 7.247504 7.185869 5.015411 7.359747 6.198328 5.533228 7.725591 6.913008 6.562117 7.021743 5.197928 4.618552 2.468420 4.299410 0.000000 8.544806 6.203820 5.534973 4.884208 6.489764 6.581006 4.568353 5.784673 3.901909 3.397735 5.413917 3.399142 2.149181 6.330374 6.638688 2.157376 1.084043 7.497851 7.396919 5.645320 7.922889 5.327161 6.189570 8.318402 7.539518 5.704955 6.014277 5.880091 5.844745 4.293573 2.490349 2.491290 0.000000 6.763520 4.539313 6.669475 4.425517 5.217286 2.138906 5.899800 3.274923 5.992237 6.122498 5.637913 6.702279 6.911496 3.264629 2.817094 7.433238 7.524513 1.078062 2.233020 4.121850 2.847783 5.035933 5.114578 4.152870 5.111900 7.981826 3.936704 6.497953 5.745221 6.913666 7.270742 8.141508 8.291706 0.000000 9.074809 2.836897 4.720122 3.907829 3.525809 3.259212 4.456643 3.313099 5.034597 5.120207 4.262219 6.158378 6.271505 2.244043 4.609376 7.147598 7.195838 2.210153 1.077347 5.620824 5.223534 3.711687 6.920749 6.600851 7.325728 6.041886 3.914556 4.759215 4.664519 6.440423 6.617486 8.055755 8.131861 2.746463 0.000000 4.882300 4.582126 6.183915 4.142893 6.137272 2.650072 5.068362 2.522140 3.779618 4.172036 4.432876 3.502940 4.306114 3.763398 2.151744 3.663697 4.064856 3.942038 4.525245 1.081821 3.400907 5.094079 2.148879 3.876343 3.385119 7.274144 4.721410 5.494384 4.319714 3.722339 5.018634 4.002172 4.646920 4.583681 5.573062 0.000000 4.872721 5.956337 8.351829 5.953630 7.249702 2.679746 7.457165 3.984804 6.901711 7.275805 6.695013 7.180356 7.864183 4.624002 2.161050 7.777907 8.097367 2.783601 4.110475 3.407436 1.082743 6.809707 3.876355 2.140766 3.379730 9.684203 5.582071 7.694350 6.477841 7.173561 8.361664 8.217390 8.754434 2.326172 4.861128 4.300717 0.000000 2.874875 7.040222 8.571306 6.222694 8.379930 4.575730 7.382922 4.860820 6.082083 6.409077 6.827647 5.469142 6.180258 6.142408 3.397431 5.200038 5.577918 5.803410 6.704085 2.148410 3.876756 7.346529 1.082820 3.405252 2.154373 9.558392 6.506352 7.873323 6.573684 5.534335 6.762032 5.071341 5.749856 6.112586 7.753206 2.477173 4.959139 0.000000 2.872870 7.995844 10.230208 7.524590 9.200307 4.584477 9.170314 5.752460 8.380774 8.738970 8.470129 8.317657 9.011894 6.696017 3.397613 8.605422 8.942149 5.073477 6.418088 3.877228 2.149152 8.601887 3.405219 1.082679 2.154033 11.481479 7.123435 9.536661 8.159277 8.265790 9.490319 8.788432 9.374187 4.646082 7.242839 4.959009 2.464012 4.299227 0.000000 12.251370 4.967891 2.091482 4.254724 3.074822 7.383116 2.614020 6.530401 4.733417 3.689078 5.065759 5.878685 4.138668 5.783340 8.421756 6.176115 5.426988 7.276897 6.287343 8.430881 9.630948 3.110250 9.640323 10.702690 10.694664 1.093062 5.209139 4.726554 6.150712 6.757361 3.785358 7.206952 6.030227 8.047167 6.169856 7.636474 9.860935 9.862054 11.647766 0.000000 11.931624 4.828240 2.094793 4.659814 4.188660 7.378312 2.606112 6.305791 3.840491 2.986292 4.404391 4.731127 3.306611 5.781773 8.307986 4.943911 4.331533 7.577592 6.647279 8.088845 9.632110 3.730495 9.245617 10.621098 10.435941 1.093920 5.919587 3.980511 5.397344 5.582890 3.245455 5.892475 4.952664 8.483138 6.763402 7.155021 10.004278 9.322496 11.636855 1.797101 0.000000 12.906105 4.757739 2.020213 5.312398 4.088662 7.769024 3.235287 6.719724 4.644137 4.054882 4.629301 5.754696 4.789414 5.882299 8.903022 6.297446 5.884958 7.711370 6.561103 8.938155 10.153248 4.087018 10.208790 11.287322 11.299411 1.090848 6.417495 3.938703 5.628709 6.437031 4.790031 7.274281 6.624077 8.593849 6.418155 8.098560 10.350390 10.436423 12.250321 1.790243 1.788849 0.000000 7.124556 5.035258 5.497577 2.021439 3.742041 3.694745 4.252820 4.098409 5.198746 4.502236 5.734167 5.909823 4.634694 4.222527 4.018298 6.017680 5.422635 3.629112 3.990660 4.257167 4.739787 3.234032 5.132248 5.529819 5.691478 6.352414 1.088255 6.522842 6.316837 6.649141 4.507475 6.827927 5.872111 3.792375 4.463643 4.169569 5.043224 5.661843 6.299274 6.099325 6.621112 7.289448 0.000000 8.313505 4.296019 4.850684 2.092915 2.629996 3.679267 3.927328 4.008858 5.246569 4.631469 5.350374 6.271436 5.206716 3.586266 4.516586 6.713298 6.236399 3.035121 2.952122 5.152143 5.184860 2.641597 6.251444 6.270879 6.727375 5.819943 1.089409 5.989498 6.016470 6.940423 5.131800 7.645200 6.886515 3.214613 3.049444 5.065993 5.160059 6.930302 6.968303 5.541707 6.365940 6.589965 1.787640 0.000000 8.904198 5.357341 4.982373 2.090540 2.772323 5.034394 3.928072 5.183949 5.655723 4.654504 6.140097 6.610165 4.811649 4.896640 5.645074 6.728705 5.909624 4.685195 4.589783 5.920819 6.398003 2.704366 6.870905 7.277003 7.478948 5.564449 1.091738 6.687184 6.945086 7.469884 4.378565 7.661314 6.340926 4.881056 4.697738 5.672083 6.562216 7.339240 8.011964 5.045501 5.974967 6.470311 1.789634 1.788963 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0741,.686;-1.9728,-.9938,-1.8095;-4.3263,-.1998,-.1981;-1.4552,-.7556,1.7193;-3.2674,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2762;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.2081;-2.1449,.3859,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3873,-1.3915;2.5321,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.612;-.447,-2.7134,-.9972;2.6011,.5738,-.1296;3.689,-1.5691,-.4328;-2.6782,-1.0298,1.2353;3.8216,1.146,.2129;4.9084,-1.002,-.0754;4.963,.351,.2423;-5.4989,.3345,.4478;-.8359,-1.7968,2.5065;-3.1707,.4201,-2.5644;-1.4662,.6122,-3.0229;-.8485,2.7184,-2.3707;-2.6636,2.0427,2.1765;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5231,-3.4039,-.2046;-1.108,-3.5639,-.9759;1.7024,1.1758,-.1415;3.6523,-2.6151,-.7101;3.8761,2.1979,.464;5.8056,-1.6079,-.0622;-5.6554,-.1482,1.4159;-5.4131,1.4183,.5692;-6.3239,.1,-.2261;.1621,-1.4251,2.7304;-.776,-2.7233,1.9365;-1.3972,-1.9572,3.429; 0.3227741 0.1059287 0.0949006 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= 710 RedAO= T EigKep= 2.00D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 721 721 721 721 721 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54973515931 -1660.54973516 1 1.654585170981e+03 -9.241183420630e+03 3.253143715550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414477397 LenY= 1413933491 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 4.3452 285.34 0.3879 0.000 101 102 0.68379 101 103 0.13395 -1660.39005318 2 Singlet-A 4.4315 279.78 0.0616 0.000 96 102 -0.11714 101 103 0.57088 101 104 -0.38004 3 Singlet-A 4.4969 275.71 0.1070 0.000 96 102 0.12073 101 102 -0.12532 101 103 0.38023 101 104 0.55941 4 Singlet-A 4.8007 258.26 0.0169 0.000 101 105 0.69384 5 Singlet-A 4.9999 247.97 0.0444 0.000 98 103 -0.14916 99 102 0.11623 99 103 0.32883 100 102 0.37746 100 103 0.30585 100 105 0.28065 6 Singlet-A 5.1073 242.76 0.0537 0.000 95 103 0.15857 97 103 0.10515 98 103 0.11784 99 102 -0.15206 99 103 -0.19538 100 102 0.15109 100 103 0.44294 100 104 0.13983 100 105 -0.33973 7 Singlet-A 5.1771 239.48 0.0340 0.000 99 102 -0.18297 99 103 -0.11985 100 102 0.55409 100 103 -0.34121 8 Singlet-A 5.3721 230.79 0.0098 0.000 96 102 0.14577 98 102 0.10006 98 104 0.12212 99 103 -0.10308 99 104 0.10128 100 104 -0.33197 101 106 0.49233 101 107 -0.15062 101 108 0.10885 9 Singlet-A 5.3802 230.44 0.0078 0.000 96 102 -0.11116 98 102 -0.15816 98 104 -0.13003 99 102 -0.25218 99 103 0.12099 99 104 -0.10031 100 104 0.35519 101 106 0.40065 101 107 -0.15505 10 Singlet-A 5.3912 229.97 0.0156 0.000 98 102 0.21634 98 103 0.11574 99 102 0.52197 99 104 -0.10975 100 102 0.11856 100 103 -0.12170 100 104 0.27798 100 105 -0.10954 PT39234.900S Tue Oct 8 07:05:10 2024 -101.55902 -19.17951 -19.17268 -19.16396 -19.11144 -14.40172 -14.39853 -14.33085 -10.33335 -10.25654 -10.24166 -10.23483 -10.23300 -10.22537 -10.21880 -10.21495 -10.21316 -10.19683 -10.19357 -10.19263 -10.19180 -10.18845 -10.18392 -10.18177 -10.18119 -10.18078 -10.17029 -9.47356 -7.23801 -7.22848 -7.22816 -1.13425 -1.09492 -1.08979 -1.05189 -1.02616 -0.91049 -0.90335 -0.87044 -0.85868 -0.82450 -0.79970 -0.78358 -0.76828 -0.76027 -0.73537 -0.72970 -0.70264 -0.67946 -0.64530 -0.64368 -0.62814 -0.61328 -0.59989 -0.58505 -0.56923 -0.55801 -0.55287 -0.53380 -0.52018 -0.50920 -0.49683 -0.49293 -0.48777 -0.47904 -0.47675 -0.46987 -0.46271 -0.45785 -0.45515 -0.45033 -0.44706 -0.43987 -0.43761 -0.43244 -0.43097 -0.41367 -0.40728 -0.40505 -0.39262 -0.38988 -0.38463 -0.37732 -0.37071 -0.36899 -0.36324 -0.35602 -0.34979 -0.33628 -0.32326 -0.31648 -0.31179 -0.30572 -0.30090 -0.28212 -0.27533 -0.27406 -0.26338 -0.25881 -0.24914 -0.22106 -0.04062 -0.03519 -0.03100 -0.02301 0.00115 0.00727 0.01124 0.01333 0.01517 0.01925 0.02362 0.02965 0.03079 0.03548 0.03632 0.03833 0.04009 0.04899 0.05022 0.05457 0.05538 0.05888 0.05974 0.06393 0.06787 0.06934 0.07334 0.07668 0.07794 0.08104 0.08973 0.09450 0.09582 0.09852 0.10055 0.10337 0.10707 0.10804 0.11205 0.11347 0.11775 0.12087 0.12227 0.12564 0.12677 0.13441 0.13538 0.13870 0.13923 0.14286 0.14680 0.14780 0.15090 0.15199 0.15639 0.15814 0.16053 0.16282 0.16844 0.16879 0.17272 0.17472 0.17795 0.17861 0.18145 0.18336 0.18814 0.19052 0.19132 0.19280 0.19449 0.19883 0.19904 0.20307 0.20370 0.20553 0.21142 0.21235 0.21741 0.21764 0.21878 0.22355 0.22427 0.22706 0.22810 0.22974 0.23117 0.23305 0.23857 0.23910 0.24324 0.24426 0.24769 0.25020 0.25392 0.25792 0.25990 0.26462 0.26652 0.26863 0.27257 0.27587 0.27634 0.27948 0.28068 0.28393 0.29043 0.29360 0.29442 0.29860 0.30122 0.30312 0.30902 0.31249 0.31428 0.31679 0.31955 0.32408 0.32500 0.32905 0.33167 0.33455 0.33821 0.34134 0.34463 0.35031 0.35078 0.35514 0.35712 0.36054 0.36788 0.37296 0.37497 0.37975 0.38229 0.38630 0.39139 0.39257 0.39876 0.40051 0.40596 0.41217 0.41859 0.42872 0.43089 0.43560 0.44093 0.45220 0.45816 0.45967 0.46031 0.46665 0.46794 0.47760 0.49106 0.49314 0.49612 0.50453 0.50660 0.51309 0.51703 0.52203 0.53242 0.53379 0.54235 0.54452 0.54760 0.54943 0.55514 0.56600 0.56624 0.57413 0.57882 0.58316 0.58702 0.59596 0.59692 0.59955 0.60698 0.61527 0.62136 0.62290 0.63232 0.63569 0.63984 0.64426 0.65102 0.65557 0.66011 0.66466 0.67193 0.67948 0.68534 0.68666 0.69459 0.69558 0.70105 0.70228 0.70779 0.70895 0.71574 0.72265 0.72656 0.72856 0.73099 0.73244 0.73781 0.74461 0.75156 0.75307 0.75640 0.76637 0.76928 0.77524 0.78044 0.78335 0.78510 0.79336 0.79546 0.80638 0.81511 0.82195 0.82667 0.83348 0.83996 0.84865 0.84903 0.85469 0.85878 0.86195 0.86330 0.86557 0.87345 0.88456 0.88817 0.89516 0.89969 0.90602 0.91245 0.91468 0.92369 0.93008 0.93282 0.94327 0.94653 0.94993 0.95966 0.96089 0.96962 0.97656 0.99336 0.99431 1.00621 1.01119 1.01770 1.02009 1.02814 1.03824 1.04751 1.05671 1.06022 1.06661 1.07107 1.08124 1.08775 1.09096 1.09536 1.09730 1.10521 1.11434 1.11722 1.12467 1.13863 1.14080 1.14182 1.15573 1.15911 1.16630 1.18170 1.19309 1.19694 1.20096 1.21224 1.22105 1.22546 1.23756 1.24897 1.26627 1.27102 1.28777 1.29702 1.30064 1.31281 1.31851 1.32416 1.34024 1.35109 1.36034 1.37058 1.38413 1.39143 1.40295 1.42542 1.42973 1.44493 1.45180 1.45655 1.45733 1.47426 1.47677 1.49142 1.49531 1.51162 1.51938 1.52429 1.52942 1.53384 1.53916 1.54901 1.55317 1.57278 1.57417 1.57552 1.57977 1.58506 1.59058 1.59275 1.60040 1.60437 1.60920 1.61558 1.62192 1.63081 1.64204 1.64707 1.65784 1.66439 1.67096 1.68676 1.69525 1.69761 1.70555 1.71301 1.72291 1.72927 1.73930 1.74925 1.75265 1.76341 1.76682 1.77116 1.77766 1.78339 1.78544 1.79915 1.80619 1.80831 1.81995 1.82234 1.83391 1.84939 1.85489 1.86318 1.86516 1.88373 1.89511 1.90192 1.91017 1.91587 1.91800 1.92220 1.92452 1.93479 1.94396 1.94974 1.95145 1.95565 1.96271 1.97131 1.98350 1.98494 1.99507 2.00774 2.00956 2.02278 2.02573 2.02772 2.05557 2.05654 2.06308 2.07112 2.07727 2.08619 2.09514 2.10924 2.11516 2.12279 2.13772 2.14570 2.16215 2.16824 2.17909 2.19617 2.20799 2.21172 2.23383 2.24674 2.25486 2.26747 2.27474 2.28627 2.29054 2.30409 2.32400 2.36369 2.38637 2.39559 2.40076 2.41426 2.42101 2.43081 2.44208 2.44816 2.45950 2.47628 2.47942 2.49077 2.51251 2.52095 2.52727 2.53106 2.53797 2.54727 2.55722 2.56769 2.57274 2.59113 2.60039 2.60199 2.62180 2.63277 2.63783 2.65375 2.65831 2.66990 2.67670 2.68168 2.68330 2.70226 2.70590 2.71738 2.72420 2.72877 2.73773 2.75525 2.76199 2.76786 2.76982 2.77901 2.78534 2.78744 2.79922 2.80094 2.80226 2.81830 2.82932 2.83344 2.83745 2.84729 2.84869 2.85582 2.87170 2.88267 2.88824 2.89556 2.90241 2.91184 2.91733 2.92337 2.93207 2.93910 2.94145 2.95003 2.95671 2.98823 2.99728 3.02536 3.03670 3.04748 3.05592 3.07443 3.07607 3.08113 3.09763 3.12335 3.13157 3.13988 3.16461 3.17850 3.19081 3.19635 3.20982 3.22305 3.22514 3.23581 3.25579 3.29966 3.33052 3.34241 3.35657 3.36837 3.38761 3.39208 3.40461 3.42121 3.44573 3.45063 3.48101 3.51052 3.53711 3.54980 3.56919 3.57064 3.59985 3.61904 3.62686 3.72164 3.74180 3.76819 3.80199 3.80735 3.81285 3.82188 3.86143 3.89594 3.89884 3.92324 3.95408 3.98177 3.99627 4.03927 4.04850 4.05609 4.07614 4.09113 4.12701 4.12825 4.14101 4.16259 4.17059 4.18959 4.19290 4.23536 4.31097 4.36166 4.56619 4.67276 4.84064 4.85326 4.93135 5.12776 5.13813 5.14977 5.16553 5.19216 5.24456 5.38399 5.42229 5.47487 5.48876 5.63936 5.82018 5.86334 5.89611 9.77252 23.56690 23.64951 23.80973 23.87339 23.88472 23.91612 23.92742 23.95267 23.96205 23.96370 23.98321 23.99003 24.03491 24.07954 24.09396 24.09440 24.17158 24.18910 24.19365 25.82719 26.11834 26.57385 35.55546 35.56504 35.64443 49.92922 49.94484 49.99233 50.04987 215.76320 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.340999 -0.039961 0.089112 -0.038972 -0.332327 0.246453 -0.133914 -0.030691 0.241865 -0.937771 -0.496565 0.061873 0.366454 -0.125876 -0.291228 -0.349846 -0.172689 0.051404 -0.520001 -0.323693 -0.126547 0.215260 -0.385237 -0.636444 0.607700 -0.234475 -0.266383 0.211675 0.178334 0.151339 0.167011 0.161421 0.163047 0.179228 0.169775 0.210241 0.163279 0.179521 0.183284 0.184194 0.176298 0.189653 0.188339 0.181509 0.183352 -0.00000 0.9559 2.1962 1.0260 2.6057 -173.5953 -148.6790 -158.3501 -28.4397 -1.1174 -0.4650 -13.3872 11.5292 1.8581 -28.4397 -1.1174 -0.4650 -180.4750 -2.4937 21.2645 54.4135 4.2095 -11.7455 -35.2603 12.3020 4.4857 -12.1431 -10755.8035 -2757.0087 -1394.5680 -490.2057 -92.1465 -40.6166 41.6237 6.8341 -65.0555 -2342.6435 -2074.8205 -735.2378 79.2376 10.9035 -23.7587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5497352 RMSD=3.656e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5699815167 -0.1753307667 -0.8441155837 0 2.0911242417 -0.6822083397 1.8465666133 0 4.2929253802 0.5688494538 0.3126589125 0 1.6217136756 -0.4705033723 -1.6905932638 0 3.6414547252 -1.4465968542 -1.3303576943 0 -1.0172127549 -1.6261544218 0.7321136662 0 3.1462146721 0.6282855485 -0.4856035621 0 -0.1871952559 -0.6734338554 1.2593727272 0 1.6395864241 1.6787082611 1.1654853465 0 2.1973322643 1.6362035573 -0.1208365729 0 1.9940090434 0.6969633596 2.2608876756 0 0.7354107648 2.7047225804 1.4523341121 0 1.8491066152 2.5812840719 -1.0856323307 0 0.9766358367 -1.2866601107 1.3894430834 0 -2.3403599924 -1.2860355738 0.3699901724 0 0.3849567823 3.6530140106 0.4940653444 0 0.9361909354 3.5874181353 -0.7845188817 0 -0.3650667852 -2.8111436487 0.5458855465 0 0.932049644 -2.6379681772 0.9655285769 0 -2.6537548536 0.0429261425 0.0689372859 0 -3.3302573881 -2.2706438593 0.3078675194 0 2.8625850259 -0.5226957904 -1.1780945462 0 -3.9510574951 0.3854086113 -0.2971894148 0 -4.6251762343 -1.9326645617 -0.0732313973 0 -4.9232859128 -0.6070296602 -0.3703767831 0 5.3603235878 1.3251805781 -0.292506487 0 1.2259855739 -1.5919554005 -2.5110390902 0 2.9864767309 0.9135163721 2.656536972 0 1.2657050253 0.7758438937 3.0717136517 0 0.2820518067 2.7437646495 2.4371976885 0 2.2981130837 2.5125703949 -2.0694804366 0 -0.3252895948 4.4335583073 0.7434347018 0 0.6654279154 4.3167870695 -1.5394075097 0 -0.8556490284 -3.6658301787 0.1087846486 0 1.7402014696 -3.3502008484 0.9484268841 0 -1.8834640877 0.8011253021 0.1150224282 0 -3.1058144268 -3.297146149 0.5691154388 0 -4.1946412862 1.4138843467 -0.5325676099 0 -5.3932213154 -2.6942811013 -0.1205783153 0 5.6268559259 0.9003737693 -1.2637352514 0 5.077059578 2.3764518895 -0.39858149 0 6.1985074486 1.2340184867 0.3996543276 0 0.1817775922 -1.4075537874 -2.755833887 0 1.3263499449 -2.525148567 -1.957966701 0 1.8290064659 -1.6258507345 -3.4204945719 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.57,-.1753,-.8441;2.0911,-.6822,1.8466;4.2929,.5688,.3127;1.6217,-.4705,-1.6906;3.6415,-1.4466,-1.3304;-1.0172,-1.6262,.7321;3.1462,.6283,-.4856;-.1872,-.6734,1.2594;1.6396,1.6787,1.1655;2.1973,1.6362,-.1208;1.994,.697,2.2609;.7354,2.7047,1.4523;1.8491,2.5813,-1.0856;.9766,-1.2867,1.3894;-2.3404,-1.286,.37;.385,3.653,.4941;.9362,3.5874,-.7845;-.3651,-2.8111,.5459;.9321,-2.638,.9655;-2.6538,.0429,.0689;-3.3303,-2.2706,.3079;2.8626,-.5227,-1.1781;-3.9511,.3854,-.2972;-4.6252,-1.9327,-.0732;-4.9233,-.607,-.3704;5.3603,1.3252,-.2925;1.226,-1.592,-2.511;2.9865,.9135,2.6565;1.2657,.7758,3.0717;.2821,2.7438,2.4372;2.2981,2.5126,-2.0695;-.3253,4.4336,.7434;.6654,4.3168,-1.5394;-.8556,-3.6658,.1088;1.7402,-3.3502,.9484;-1.8835,.8011,.115;-3.1058,-3.2971,.5691;-4.1946,1.4139,-.5326;-5.3932,-2.6943,-.1206;5.6269,.9004,-1.2637;5.0771,2.3765,-.3986;6.1985,1.234,.3997;.1818,-1.4076,-2.7558;1.3263,-2.5251,-1.958;1.829,-1.6259,-3.4205; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF64 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1385 A 1223 A 1223 1781 1385 101 101 2672.9552201598 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 -0.0532132643 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.083581 0.000000 10.949643 2.960734 0.000000 8.240602 3.574446 3.496948 0.000000 10.301746 3.616720 2.680661 2.271978 0.000000 5.951691 3.434356 5.761211 3.764169 5.097962 0.000000 9.755962 2.875696 1.398464 2.232362 2.294343 4.888708 0.000000 6.738897 2.352788 4.744578 3.466357 4.686475 1.369163 3.981336 0.000000 8.652916 2.498337 2.999885 3.574439 4.472610 4.262454 2.469699 2.979684 0.000000 8.981680 3.042530 2.391375 2.689551 3.612768 4.658734 1.431549 3.595188 1.402680 0.000000 9.151168 1.443332 3.016127 4.137123 4.495105 4.098961 2.979179 2.763815 1.513058 2.568292 0.000000 8.181512 3.669425 4.303106 4.554732 5.781169 4.727251 3.725476 3.507189 1.397326 2.398711 2.503782 0.000000 8.862184 4.393944 3.460833 3.119470 4.415453 5.405786 2.420068 4.498751 2.434353 1.394729 3.843287 2.774316 0.000000 7.948287 1.347742 3.949703 3.250978 3.811057 2.126681 3.448172 1.321918 3.046813 3.509156 2.393580 3.999160 4.674205 0.000000 4.538438 4.709877 6.887987 4.539727 6.220858 1.413341 5.873599 2.408817 5.026181 5.419506 5.127820 5.153444 5.884440 3.470122 0.000000 8.050970 4.851229 4.981686 4.827597 6.319757 5.467391 4.211090 4.430712 2.433677 2.780348 3.801177 1.392966 2.405781 5.054915 5.642425 0.000000 8.396693 5.146474 4.645775 4.213981 5.740880 5.770381 3.705404 4.857401 2.817881 2.416235 4.329920 2.413084 1.391542 5.337076 5.984917 1.393894 0.000000 6.883355 3.501001 5.759830 3.798385 4.629740 1.365348 5.022225 2.260643 4.955937 5.175839 4.562158 5.697147 6.053321 2.199046 2.501735 6.507730 6.663696 0.000000 8.100609 2.438171 4.690992 3.496931 3.745842 2.208591 4.204370 2.280011 4.378845 4.587992 3.731954 5.368425 5.682328 1.416942 3.590411 6.332302 6.466693 1.374264 0.000000 4.027174 5.118561 6.970822 4.651794 6.618638 2.429795 5.855750 2.830941 4.723450 5.109559 5.180166 4.526079 5.296419 4.085495 1.398209 4.737851 5.116593 3.689348 4.566078 0.000000 4.026564 5.855092 8.134842 5.635279 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8.138704 3.919041 5.032994 5.400451 6.560426 4.867401 4.606674 3.644820 2.143478 3.382090 2.674187 1.084903 3.859066 4.221914 5.233515 2.147810 3.393981 5.903629 5.617059 4.639197 6.536598 5.513552 5.563985 7.228564 6.797488 5.937382 6.646392 3.272894 2.289737 0.000000 9.347162 5.058150 3.664958 3.082175 4.245689 5.997446 2.603550 5.235327 3.404994 2.139016 4.705422 3.857738 1.083645 5.305149 6.472701 3.395960 2.158994 6.501892 6.132329 5.932366 7.759477 3.213415 6.835054 8.466231 8.047823 3.734256 4.265157 5.036473 5.523944 4.942479 0.000000 7.922017 5.764289 6.037338 5.810777 7.389986 6.099099 5.295468 5.134845 3.409995 3.864684 4.652306 2.148603 3.391814 5.901969 6.075667 1.084382 2.154514 7.247504 7.185869 5.015411 7.359747 6.198328 5.533228 7.725591 6.913008 6.562117 7.021743 5.197928 4.618552 2.468420 4.299410 0.000000 8.544806 6.203820 5.534973 4.884208 6.489764 6.581006 4.568353 5.784673 3.901909 3.397735 5.413917 3.399142 2.149181 6.330374 6.638688 2.157376 1.084043 7.497851 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1.787640 0.000000 8.904198 5.357341 4.982373 2.090540 2.772323 5.034394 3.928072 5.183949 5.655723 4.654504 6.140097 6.610165 4.811649 4.896640 5.645074 6.728705 5.909624 4.685195 4.589783 5.920819 6.398003 2.704366 6.870905 7.277003 7.478948 5.564449 1.091738 6.687184 6.945086 7.469884 4.378565 7.661314 6.340926 4.881056 4.697738 5.672083 6.562216 7.339240 8.011964 5.045501 5.974967 6.470311 1.789634 1.788963 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.513,1.0741,.686;-1.9728,-.9938,-1.8095;-4.3263,-.1998,-.1981;-1.4552,-.7556,1.7193;-3.2674,-2.0849,1.3865;1.2859,-1.36,-.7887;-3.1894,.0593,.5739;.2793,-.5702,-1.2762;-1.9495,1.3986,-1.0899;-2.4546,1.2321,.2081;-2.1449,.3859,-2.197;-1.2599,2.5796,-1.3765;-2.262,2.2098,1.1839;-.7534,-1.3873,-1.3915;2.5321,-.7853,-.4509;-1.0659,3.5609,-.4071;-1.5605,3.3731,.8825;.8706,-2.6486,-.612;-.447,-2.7134,-.9972;2.6011,.5738,-.1296;3.689,-1.5691,-.4328;-2.6782,-1.0298,1.2353;3.8216,1.146,.2129;4.9084,-1.002,-.0754;4.963,.351,.2423;-5.4989,.3345,.4478;-.8359,-1.7968,2.5065;-3.1707,.4201,-2.5644;-1.4662,.6122,-3.0229;-.8485,2.7184,-2.3707;-2.6636,2.0427,2.1765;-.5201,4.4641,-.6568;-1.4096,4.1278,1.6459;1.5231,-3.4039,-.2046;-1.108,-3.5639,-.9759;1.7024,1.1758,-.1415;3.6523,-2.6151,-.7101;3.8761,2.1979,.464;5.8056,-1.6079,-.0622;-5.6554,-.1482,1.4159;-5.4131,1.4183,.5692;-6.3239,.1,-.2261;.1621,-1.4251,2.7304;-.776,-2.7233,1.9365;-1.3972,-1.9572,3.429; 0.3227741 0.1059287 0.0949006 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= 1223 RedAO= T EigKep= 1.08D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 8.90D-07 NBFU= 1218 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= 1339 1339 1339 1339 1339 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.55502816090 -1660.63934269739 -0.084314536491 -1660.63932162372 0.000021073663 -1660.63977344753 -0.000451823807 -1660.63982621592 -0.000052768388 -1660.63983233055 -0.000006114634 -1660.63983291694 -0.000000586383 -1660.63983296329 -0.000000046353 -1660.63983296827 -0.000000004980 -1660.63983296827 -0.000000000003 -1660.63983296879 -0.000000000517 -1660.63983296860 0.000000000186 -1660.63983297 12 1.654173401644e+03 -9.241212474352e+03 3.253494440800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411717601 LenY= 1409797991 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. 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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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.292331 -0.667668 -0.327468 -0.377022 -0.793682 -0.557907 -0.521052 -0.537675 0.248648 -0.268478 0.054054 0.005334 0.083223 0.982277 0.234952 -0.388173 -0.066348 0.310586 -0.706515 -0.260249 -0.165507 1.053895 -0.483670 -0.537825 1.138005 -0.100976 -0.178971 0.177305 0.149814 0.147245 0.159043 0.154998 0.155690 0.206697 0.192970 0.251025 0.156768 0.161104 0.164693 0.162022 0.185030 0.160545 0.184926 0.184416 0.166256 -0.00000 0.8046 2.1429 0.8557 2.4437 -173.5102 -148.9679 -158.0566 -27.9798 -0.7205 -0.1326 -13.3320 11.2103 2.1216 -27.9798 -0.7205 -0.1326 -182.6544 -2.9631 20.3272 52.9623 2.8719 -14.2991 -34.3677 11.8553 3.6462 -12.7906 -10771.1859 -2763.9053 -1395.1613 -482.7452 -88.5499 -38.0667 42.2542 8.0336 -61.2820 -2339.3018 -2068.9556 -735.8388 78.1938 12.1372 -22.8224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Single Point pyraclostrobin CONF64 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.639833 RMSD=3.852e-09 Dipole=-0.4600432,0.7764445,-0.3314088 Quadrupole=-16.8595592,15.2964199,1.5631393,16.029474,-0.6443488,0.6635484 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.5699815167 -0.1753307667 -0.8441155837 0 2.0911242417 -0.6822083397 1.8465666133 0 4.2929253802 0.5688494538 0.3126589125 0 1.6217136756 -0.4705033723 -1.6905932638 0 3.6414547252 -1.4465968542 -1.3303576943 0 -1.0172127549 -1.6261544218 0.7321136662 0 3.1462146721 0.6282855485 -0.4856035621 0 -0.1871952559 -0.6734338554 1.2593727272 0 1.6395864241 1.6787082611 1.1654853465 0 2.1973322643 1.6362035573 -0.1208365729 0 1.9940090434 0.6969633596 2.2608876756 0 0.7354107648 2.7047225804 1.4523341121 0 1.8491066152 2.5812840719 -1.0856323307 0 0.9766358367 -1.2866601107 1.3894430834 0 -2.3403599924 -1.2860355738 0.3699901724 0 0.3849567823 3.6530140106 0.4940653444 0 0.9361909354 3.5874181353 -0.7845188817 0 -0.3650667852 -2.8111436487 0.5458855465 0 0.932049644 -2.6379681772 0.9655285769 0 -2.6537548536 0.0429261425 0.0689372859 0 -3.3302573881 -2.2706438593 0.3078675194 0 2.8625850259 -0.5226957904 -1.1780945462 0 -3.9510574951 0.3854086113 -0.2971894148 0 -4.6251762343 -1.9326645617 -0.0732313973 0 -4.9232859128 -0.6070296602 -0.3703767831 0 5.3603235878 1.3251805781 -0.292506487 0 1.2259855739 -1.5919554005 -2.5110390902 0 2.9864767309 0.9135163721 2.656536972 0 1.2657050253 0.7758438937 3.0717136517 0 0.2820518067 2.7437646495 2.4371976885 0 2.2981130837 2.5125703949 -2.0694804366 0 -0.3252895948 4.4335583073 0.7434347018 0 0.6654279154 4.3167870695 -1.5394075097 0 -0.8556490284 -3.6658301787 0.1087846486 0 1.7402014696 -3.3502008484 0.9484268841 0 -1.8834640877 0.8011253021 0.1150224282 0 -3.1058144268 -3.297146149 0.5691154388 0 -4.1946412862 1.4138843467 -0.5325676099 0 -5.3932213154 -2.6942811013 -0.1205783153 0 5.6268559259 0.9003737693 -1.2637352514 0 5.077059578 2.3764518895 -0.39858149 0 6.1985074486 1.2340184867 0.3996543276 0 0.1817775922 -1.4075537874 -2.755833887 0 1.3263499449 -2.525148567 -1.957966701 0 1.8290064659 -1.6258507345 -3.4204945719