Gaussian 16 GINC-HAMILTON23 APULGAR Optimization pyraclostrobin CONF59 water 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=Water) 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:-6.1531,-.6204,-1.2602;2.5442,-1.6979,.8034;.8653,.8935,-1.7085;-.5635,1.5451,.2925;1.2282,1.7537,1.6445;-.841,-1.5685,1.1425;1.4789,1.2318,-.5335;.2522,-1.6106,.3577;3.5842,-.0129,-.5619;2.8953,1.2027,-.5179;2.8865,-1.3451,-.5425;4.9742,.0236,-.5873;3.5815,2.4091,-.4981;1.2646,-1.642,1.1864;-2.1071,-1.3815,.5692;5.6653,1.2269,-.5592;4.9682,2.4238,-.51;-.5117,-1.5786,2.4561;.851,-1.636,2.5353;-3.2566,-1.4675,1.3493;-2.2191,-1.0856,-.7861;.7318,1.5269,.5579;-4.5002,-1.2323,.7882;-3.4636,-.8599,-1.3495;-4.5987,-.9255,-.5591;.7707,2.0081,-2.594;-1.4415,1.8739,1.3706;2.0117,-1.3629,-1.1895;3.5709,-2.1156,-.8968;5.5243,-.9088,-.6229;3.0244,3.3369,-.4752;6.7469,1.2268,-.5771;5.498,3.3666,-.4925;-1.2462,-1.5273,3.2421;1.4618,-1.6515,3.4219;-3.2095,-1.7177,2.4;-1.3404,-1.0152,-1.409;-5.3835,-1.2935,1.4088;-3.5352,-.6243,-2.4025;.1848,2.8198,-2.1593;1.7563,2.381,-2.8806;.2641,1.6337,-3.4812;-1.2968,2.9048,1.6938;-1.3124,1.2058,2.2212;-2.4472,1.7618,.9757; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500029/Gau-3963443.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500029/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraclostrobin CONF59 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 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 1.7323 1.4328 1.3369 1.368 1.4267 1.3224 1.4287 1.2159 1.3464 1.4024 1.3542 1.4167 1.3551 1.3087 1.398 1.504 1.3907 1.388 1.0882 1.0898 1.3879 1.0832 1.3869 1.0825 1.4109 1.3918 1.3917 1.3859 1.0818 1.0816 1.3662 1.0771 1.0768 1.3844 1.0811 1.3847 1.0794 1.3853 1.0812 1.3847 1.0814 1.0914 1.0921 1.0881 1.09 1.0893 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 119.1778 111.6924 116.9788 119.924 111.574 128.1066 116.9222 119.8846 123.1482 105.0549 122.7673 118.0537 119.1548 120.675 118.4596 120.8383 109.937 111.2446 106.3399 112.319 109.3126 107.4639 121.336 119.0544 119.6083 120.225 119.3991 120.3758 124.0582 123.6886 112.2427 120.5408 119.9436 119.5072 119.9345 119.8287 120.2368 119.6069 119.9241 120.4651 107.4037 122.7992 129.7854 103.7182 128.3823 127.8879 120.2781 121.5382 118.1837 120.2123 120.6886 119.0938 125.2158 112.423 122.3593 119.7132 119.4507 120.8359 119.7883 119.4168 120.7921 119.7697 119.7444 120.4859 111.6867 111.7041 105.556 109.5746 109.312 108.8823 111.0848 112.0428 105.7159 109.4428 109.1593 109.2921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 107.3281 -17.7328 -134.4455 17.7555 -163.5128 -84.5848 97.7773 -60.7573 62.3599 -179.452 0.7765 -178.7416 65.8887 -56.8628 -175.8237 173.1263 -0.2276 173.6227 -7.4409 -14.2389 164.6975 -0.2942 178.575 -172.9703 5.8988 -70.8157 107.3054 106.7381 -75.1407 -5.0386 175.4275 177.477 -2.0569 179.5228 0.6629 -3.838 178.0858 177.9703 -0.1059 -81.4342 43.0078 162.1917 96.7384 -138.8196 -19.6357 0.5144 -179.9118 -177.7444 1.8294 -178.6848 1.2041 -0.5669 179.3221 -0.2506 179.8239 -179.8221 0.2524 0.8342 -179.8844 -179.0537 0.2277 -179.7019 1.4704 -0.837 -179.6647 177.5648 -2.4886 -1.3762 178.5705 -178.04 1.1129 0.9074 -179.9397 -0.4306 -179.708 179.4946 0.2172 0.6461 179.4817 -178.1169 0.7187 0.7454 -179.4199 -179.203 0.6317 0.1876 179.59 -178.9787 0.4237 -179.583 0.3637 0.5846 -179.4686 179.117 -0.8298 -0.2771 179.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2722.4034598283 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= 1.78D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.55D-07 NBFU= 706 Berny optimization. local minimum Step number 24 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00264 0.00411 0.00977 0.01192 0.01378 0.01681 0.01751 0.01846 0.01952 0.02072 0.02151 0.02195 0.02202 0.02229 0.02240 0.02250 0.02253 0.02257 0.02260 0.02265 0.02269 0.02272 0.02282 0.02289 0.02291 0.02294 0.02315 0.02453 0.02570 0.02771 0.03614 0.04290 0.04621 0.06999 0.07774 0.08785 0.10033 0.10233 0.10344 0.10728 0.10838 0.11243 0.14901 0.15326 0.15826 0.15969 0.15988 0.15989 0.15997 0.15999 0.16000 0.16004 0.16021 0.16027 0.16042 0.16077 0.16128 0.16174 0.16387 0.20800 0.21979 0.21999 0.22382 0.22858 0.23038 0.23346 0.24213 0.24463 0.24803 0.24849 0.24964 0.24997 0.25024 0.25040 0.25190 0.25472 0.26655 0.28012 0.28996 0.31833 0.32730 0.34264 0.34586 0.34807 0.34856 0.34870 0.35026 0.35098 0.35265 0.35576 0.35644 0.35711 0.35787 0.35830 0.35850 0.35853 0.35916 0.36219 0.36395 0.36496 0.39633 0.41158 0.41593 0.42077 0.42603 0.43191 0.43491 0.43537 0.43755 0.45512 0.46918 0.47392 0.47633 0.47734 0.47957 0.48143 0.48224 0.48269 0.49710 0.51496 0.52216 0.54989 0.56711 0.59492 0.62603 0.64632 0.97318 1.85622 -1.81576628e-09 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 3.33970 2.76253 2.56019 2.64539 2.73361 2.52782 2.73576 2.31827 2.58866 2.67338 2.58179 2.70114 2.57453 2.49845 2.65281 2.84724 2.63982 2.63344 2.05362 2.05781 2.63554 2.04951 2.63297 2.04737 2.67567 2.64168 2.64134 2.63355 2.04826 2.04778 2.59646 2.03577 2.03570 2.62854 2.04433 2.62825 2.04110 2.62812 2.04529 2.62758 2.04548 2.06384 2.06467 2.05973 2.06106 2.05878 2.05465 2.06733 1.93881 2.02670 2.09822 1.94335 2.23448 2.03500 2.08391 2.16418 1.82480 2.12988 2.06084 2.09208 2.09659 2.07225 2.11397 1.91412 1.91594 1.84167 1.95950 1.92448 1.90444 2.11411 2.07593 2.09312 2.09329 2.07790 2.11199 2.15905 2.15950 1.96449 2.09713 2.09221 2.09366 2.09505 2.09117 2.09697 2.08896 2.09234 2.10181 1.87595 2.13079 2.27598 1.81605 2.23148 2.23522 2.09600 2.11001 2.07717 2.09533 2.09459 2.09295 2.17817 1.96322 2.14180 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-0.00095 0.00145 0.00162 0.00277 0.00294 0.00073 0.00050 -0.00063 -0.00086 -0.00046 0.00008 0.00002 -0.00016 0.00021 0.00003 -0.00168 -0.00162 -0.00137 -0.00187 -0.00181 -0.00155 0.00009 0.00008 0.00027 0.00026 -0.00029 -0.00030 -0.00012 -0.00013 -0.00011 -0.00007 -0.00011 -0.00007 0.00010 0.00002 0.00011 0.00003 0.00053 0.00066 -0.00001 0.00012 -0.00025 -0.00024 -0.00008 -0.00008 0.00029 0.00030 0.00012 0.00013 0.00002 0.00010 -0.00002 0.00006 -0.00006 -0.00019 0.00008 -0.00005 -0.00004 0.00007 -0.00005 0.00006 -0.00003 -0.00004 -0.00004 -0.00006 0.00011 0.00013 -0.00000 0.00002 -0.00008 -0.00009 -0.00006 -0.00008 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00015 -0.00017 -0.00016 0.00021 0.00015 0.00005 -0.00003 0.00003 0.00004 0.00004 -0.00008 -0.00009 0.00026 0.00026 0.00025 -0.00002 0.00003 0.00008 0.00007 0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00005 0.00003 0.00003 0.00012 0.00012 0.00001 0.00000 -0.00007 -0.00009 -0.00006 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00003 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 3.33970 2.76250 2.56019 2.64539 2.73362 2.52782 2.73577 2.31827 2.58865 2.67337 2.58179 2.70114 2.57452 2.49845 2.65280 2.84725 2.63982 2.63344 2.05362 2.05781 2.63553 2.04951 2.63297 2.04737 2.67566 2.64167 2.64134 2.63355 2.04826 2.04777 2.59646 2.03577 2.03570 2.62854 2.04433 2.62825 2.04110 2.62812 2.04529 2.62757 2.04548 2.06384 2.06467 2.05973 2.06106 2.05878 2.05465 2.06732 1.93880 2.02670 2.09821 1.94336 2.23448 2.03500 2.08391 2.16419 1.82479 2.12989 2.06084 2.09207 2.09659 2.07224 2.11397 1.91414 1.91595 1.84167 1.95950 1.92446 1.90443 2.11411 2.07593 2.09312 2.09329 2.07789 2.11200 2.15904 2.15951 1.96450 2.09713 2.09221 2.09366 2.09505 2.09118 2.09696 2.08896 2.09235 2.10180 1.87595 2.13080 2.27598 1.81605 2.23148 2.23522 2.09600 2.11002 2.07717 2.09533 2.09459 2.09295 2.17817 1.96322 2.14179 2.08224 2.09414 2.10676 2.08326 2.09422 2.10563 2.08334 2.08413 2.11571 1.92406 1.92939 1.82929 1.93213 1.92573 1.92085 1.92091 1.92893 1.83275 1.92454 1.92917 1.92580 1.86830 -0.29235 -2.34229 0.35807 -2.80300 -1.48796 1.63969 -1.06340 1.07853 -3.13557 -0.03845 3.09945 1.16586 -0.96405 -3.04075 3.02061 -0.00287 2.90989 -0.25213 -0.37149 2.74967 -0.00703 3.10533 -3.01899 0.09337 -1.22658 1.88588 1.92966 -1.24107 -0.07187 3.06613 3.05470 -0.09049 3.13577 0.01173 -0.06721 3.10423 3.10440 -0.00735 -1.45887 0.67607 2.80359 1.65218 -2.49606 -0.36854 0.01319 -3.13588 -3.09906 0.03506 -3.11942 0.02391 -0.00727 3.13607 -0.00443 3.13752 -3.13847 0.00347 0.01622 -3.13824 -3.12715 0.00158 -3.14002 0.03153 -0.01598 -3.12762 3.10178 -0.04396 -0.01937 3.11808 -3.11209 0.00245 0.00911 3.12365 -0.01048 -3.13914 3.13075 0.00210 0.01317 3.12472 -3.09590 0.01565 0.01415 -3.13736 -3.12337 0.00830 0.00615 3.13416 -3.10841 0.01960 3.14085 0.00128 0.00925 -3.13031 3.13217 -0.01145 0.00425 -3.13937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000553 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.705705e-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 1.7673 1.4619 1.3548 1.3999 1.4466 1.3377 1.4477 1.2268 1.3699 1.4147 1.3662 1.4294 1.3624 1.3221 1.4038 1.5067 1.3969 1.3936 1.0867 1.0889 1.3947 1.0846 1.3933 1.0834 1.4159 1.3979 1.3977 1.3936 1.0839 1.0836 1.374 1.0773 1.0772 1.391 1.0818 1.3908 1.0801 1.3907 1.0823 1.3905 1.0824 1.0921 1.0926 1.09 1.0907 1.0895 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 118.4494 111.0857 116.1214 120.2191 111.3458 128.0264 116.5968 119.3994 123.9986 104.5532 122.0329 118.0775 119.8674 120.1257 118.7311 121.1217 109.671 109.7755 105.52 112.2711 110.2645 109.1162 121.1295 118.9422 119.9269 119.9368 119.0547 121.0084 123.7047 123.7303 112.5569 120.1569 119.875 119.9578 120.0373 119.8154 120.1473 119.6889 119.8823 120.4247 107.4843 122.0855 130.4042 104.0522 127.8544 128.0684 120.0918 120.8949 119.0129 120.0536 120.011 119.9173 124.7997 112.4841 122.7159 119.3039 119.985 120.7086 119.362 119.9899 120.6434 119.3669 119.412 121.221 110.2406 110.5459 104.811 110.7028 110.336 110.0563 110.0603 110.5191 105.0088 110.2677 110.5333 110.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 107.0543 -16.7411 -134.1942 20.5041 -160.6091 -85.257 93.9494 -60.9305 61.793 -179.6568 -2.1989 177.5907 66.7839 -55.2506 -174.2365 173.0693 -0.1658 166.7198 -14.45 -21.2863 157.5439 -0.4007 177.9227 -172.9764 5.347 -70.2793 108.0513 110.5547 -71.1147 -4.1185 175.6762 175.0256 -5.1798 179.6698 0.6722 -3.8515 177.8584 177.8686 -0.4215 -83.5856 38.736 160.636 94.6643 -143.0141 -21.1141 0.7558 -179.6725 -177.5627 2.009 -178.7295 1.3703 -0.4162 179.6837 -0.2535 179.7666 -179.821 0.1991 0.9293 -179.8077 -179.1726 0.0904 -179.9117 1.8045 -0.9145 -179.1982 177.7201 -2.5175 -1.1092 178.6533 -178.3112 0.1395 0.5213 178.972 -0.6008 -179.8597 179.379 0.1201 0.7529 179.0316 -177.3816 0.8972 0.8109 -179.7582 -178.956 0.4749 0.3528 179.5748 -178.0994 1.1226 179.9568 0.0729 0.5301 -179.3537 179.4605 -0.6557 0.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561791899 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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:-6.1531,-.6204,-1.2602;2.5441,-1.6979,.8034;.8653,.8935,-1.7085;-.5635,1.5451,.2925;1.2282,1.7537,1.6445;-.841,-1.5685,1.1425;1.4789,1.2318,-.5335;.2522,-1.6106,.3577;3.5842,-.0129,-.5619;2.8953,1.2027,-.5179;2.8865,-1.3451,-.5425;4.9742,.0236,-.5873;3.5815,2.4091,-.4981;1.2646,-1.642,1.1864;-2.1071,-1.3815,.5692;5.6653,1.2269,-.5592;4.9682,2.4238,-.5099;-.5117,-1.5786,2.4561;.851,-1.636,2.5353;-3.2566,-1.4675,1.3493;-2.2191,-1.0856,-.7861;.7318,1.5269,.5579;-4.5002,-1.2323,.7882;-3.4636,-.8599,-1.3495;-4.5987,-.9255,-.5591;.7707,2.0081,-2.594;-1.4415,1.8738,1.3706;2.0117,-1.3629,-1.1895;3.5709,-2.1156,-.8968;5.5243,-.9088,-.6229;3.0244,3.3369,-.4752;6.7469,1.2267,-.5771;5.498,3.3666,-.4925;-1.2462,-1.5273,3.2421;1.4618,-1.6515,3.4219;-3.2095,-1.7177,2.4;-1.3404,-1.0152,-1.409;-5.3835,-1.2935,1.4088;-3.5352,-.6243,-2.4025;.1848,2.8198,-2.1593;1.7563,2.381,-2.8806;.2641,1.6337,-3.4812;-1.2968,2.9048,1.6938;-1.3124,1.2058,2.2212;-2.4472,1.7618,.9757; 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6.778033 4.041769 1.391657 8.219597 8.003058 3.697248 4.556252 2.404561 0.000000 7.437581 3.707262 2.356974 1.322366 1.215939 3.520948 1.355141 3.180256 3.429447 2.437870 3.755253 4.644247 3.164487 3.274207 4.064252 5.067236 4.460031 3.846196 3.732004 5.049684 4.163977 0.000000 2.702350 7.059718 6.288182 4.843248 6.516396 3.691602 6.600668 4.786801 8.286581 7.894858 7.506439 9.655714 8.956973 5.792981 2.407689 10.545119 10.232437 4.337001 5.643583 1.384446 2.775493 5.919443 0.000000 2.701543 6.436644 4.684336 4.109803 6.148766 3.686511 5.428620 4.157568 7.142129 6.736606 6.419559 8.518095 7.813072 5.421998 2.406929 9.397644 9.087524 4.869557 5.857421 2.774049 1.384658 5.190001 2.404771 0.000000 1.732250 7.312558 5.872467 4.807495 6.781342 4.174831 6.449252 4.984096 8.233695 7.790494 7.496995 9.619882 8.833959 6.159392 2.772882 10.487250 10.136403 5.120680 6.307060 2.395194 2.395804 5.972971 1.385297 1.384737 0.000000 7.525024 5.331125 1.426664 3.213423 4.270632 5.417671 2.312941 4.698527 4.016189 3.077738 4.464178 5.063011 3.528993 5.278041 5.456756 5.357909 4.704799 6.325455 6.292411 6.621724 4.666671 3.188599 7.051342 5.263391 6.448059 0.000000 5.944894 5.381839 3.970305 1.428722 2.686361 3.501777 3.544971 4.004516 5.705449 4.777530 5.723048 6.958272 5.385960 4.440455 3.417991 7.392463 6.702469 3.736566 4.350937 3.802543 3.743548 2.346081 4.398083 4.354450 4.639882 4.541992 0.000000 8.198728 2.089784 2.583521 4.157442 4.284622 3.690344 2.728824 2.356050 2.165471 2.795378 1.088206 3.325860 4.143658 2.506157 4.478577 4.522490 4.851979 4.438922 3.910949 5.848976 4.258981 3.611373 6.806810 5.500688 6.654783 3.856923 5.380973 0.000000 9.845002 2.029603 4.127215 5.648826 5.188242 4.891190 3.964053 3.583697 2.129264 3.407565 1.089792 2.577033 4.542251 3.143768 5.910022 3.958869 4.765317 5.310176 4.405348 7.216621 5.881977 4.841957 8.292318 7.160106 8.262805 5.265618 6.795693 1.756029 0.000000 11.698309 3.396779 5.112025 6.627321 5.539514 6.638493 4.577679 5.408273 2.137814 3.373604 2.674866 1.083175 3.846889 4.685765 7.738422 2.141296 3.380544 6.808958 5.687052 9.016934 7.747128 5.504073 10.128491 9.017397 10.123257 5.915252 7.761404 3.586904 2.312383 0.000000 10.025085 5.216764 3.486110 4.083281 3.197829 6.451523 2.612165 5.732132 3.397419 2.138541 4.684576 3.846106 1.082489 5.536015 7.048875 3.381348 2.147913 6.727452 6.206167 8.115496 6.866525 3.098318 8.893454 7.776367 8.734277 3.366627 5.048929 4.860464 5.496088 4.929274 0.000000 13.049465 5.303066 5.998692 7.368885 5.972401 8.267291 5.268173 7.148878 3.397017 3.852154 4.638834 2.142524 3.379992 6.433968 9.301141 1.081825 2.145043 8.352117 7.255641 10.537533 9.261747 6.128629 11.593483 10.450178 11.548021 6.355597 8.441711 5.431756 4.621765 2.461205 4.280257 0.000000 12.338223 6.004402 5.390367 6.377751 5.039757 8.198262 4.550986 7.281050 3.884345 3.384776 5.387242 3.385100 2.142388 6.769487 9.028211 2.147240 1.081578 8.322543 7.469094 10.168664 8.914065 5.215760 11.079397 9.945219 10.971319 5.348716 7.338621 5.916737 5.825071 4.277445 2.473816 2.479090 0.000000 6.720942 4.510394 5.901473 4.313499 4.409086 2.138727 5.412460 3.251487 6.332228 6.224429 5.606801 7.467479 7.265753 3.247049 2.811994 8.354909 8.264889 1.077059 2.215796 2.761871 4.167498 4.521709 4.086194 5.142501 5.103988 7.115262 3.886977 5.502749 6.378229 7.820547 7.464428 9.276964 9.131361 0.000000 8.998461 2.833838 5.757942 4.910588 3.848276 3.241238 4.894834 3.294615 4.802132 5.071910 4.223823 5.587201 6.028949 2.244274 4.576969 6.465596 6.660528 2.198401 1.076831 5.156813 5.619305 4.340266 6.531271 6.903121 7.287363 7.075404 5.006509 4.653067 4.828588 5.780671 6.520285 7.225613 7.536229 2.716827 0.000000 4.823489 5.971065 6.348336 4.699810 5.684515 2.685664 6.267845 4.020613 7.604798 7.369611 6.779216 8.884127 8.458466 4.636315 2.163352 9.807547 9.617360 2.701924 4.063517 1.081101 3.395773 5.427149 2.121150 3.854713 3.363561 7.393391 4.133329 6.345893 7.549886 9.277426 8.525063 10.801042 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4.768324 4.050615 3.118478 4.471867 5.104311 3.579490 5.342899 5.550869 5.405705 4.757623 6.393067 6.350071 6.778409 4.692504 3.186623 7.222045 5.316017 6.571591 0.000000 5.898053 5.487197 4.006554 1.447703 2.691480 3.537825 3.574097 4.058533 5.767905 4.823711 5.774208 7.028468 5.418200 4.527034 3.406888 7.453100 6.746177 3.808998 4.450588 3.914091 3.565435 2.364404 4.467233 4.174336 4.572019 4.543219 0.000000 8.274946 2.095956 2.520333 4.130188 4.270824 3.697652 2.659434 2.346450 2.166150 2.766377 1.086730 3.355474 4.129297 2.501405 4.501526 4.547193 4.858637 4.440068 3.904993 5.871033 4.296285 3.574785 6.842810 5.548345 6.693503 3.836169 5.348066 0.000000 9.923284 2.043223 4.089285 5.690413 5.269657 4.923289 3.948496 3.589292 2.143006 3.415029 1.088947 2.618422 4.567514 3.164777 5.950155 4.005413 4.804329 5.348231 4.440066 7.245635 5.938292 4.882518 8.331499 7.220217 8.307165 5.256220 6.840248 1.772532 0.000000 11.828319 3.404685 5.127281 6.694849 5.632829 6.685584 4.593186 5.445216 2.143367 3.384566 2.696192 1.084552 3.866410 4.707383 7.806231 2.151882 3.397274 6.834005 5.696526 9.086707 7.823520 5.563465 10.214868 9.108480 10.211316 5.950283 7.837230 3.632961 2.364784 0.000000 10.129291 5.240349 3.531325 4.069324 3.173301 6.460955 2.624882 5.757573 3.408075 2.140619 4.685806 3.865067 1.083420 5.543409 7.077201 3.399228 2.161118 6.702586 6.178129 8.209516 6.831583 3.074562 9.001134 7.770247 8.792660 3.417540 5.054865 4.829863 5.512371 4.949600 0.000000 13.186328 5.317201 6.033269 7.418871 6.041293 8.303985 5.291773 7.188999 3.408286 3.862944 4.662885 2.150152 3.393991 6.450104 9.362008 1.083894 2.152730 8.351801 7.241005 10.620078 9.312458 6.171754 11.694656 10.522817 11.637871 6.404081 8.505689 5.468358 4.678427 2.474667 4.300316 0.000000 12.466588 6.025150 5.439436 6.398635 5.063696 8.221259 4.576746 7.318151 3.898098 3.394139 5.403974 3.399915 2.149429 6.781008 9.074788 2.155447 1.083636 8.302613 7.439792 10.262805 8.922279 5.230280 11.191370 9.980389 11.051095 5.406837 7.376609 5.925173 5.867763 4.295838 2.491362 2.486736 0.000000 6.751589 4.544083 5.957921 4.406646 4.374320 2.142595 5.413499 3.275350 6.348067 6.222545 5.645761 7.476479 7.238571 3.263128 2.818741 8.341522 8.234469 1.077282 2.228723 2.789813 4.157936 4.541162 4.107318 5.138169 5.103086 7.170424 3.941915 5.499887 6.418881 7.841102 7.416425 9.262176 9.088500 0.000000 9.059111 2.842871 5.797341 5.030415 3.886453 3.259361 4.889727 3.311923 4.790925 5.050773 4.247100 5.562774 5.984701 2.244379 4.606082 6.419727 6.604865 2.207623 1.077247 5.195565 5.636549 4.395376 6.572359 6.927663 7.313599 7.117286 5.117828 4.640188 4.862882 5.767289 6.464814 7.176777 7.470067 2.736661 0.000000 4.869269 5.994136 6.490780 4.920669 5.787727 2.680766 6.380566 4.025437 7.676354 7.471090 6.815292 8.947769 8.566660 4.646421 2.162752 9.883220 9.712358 2.728808 4.086583 1.081813 3.406723 5.572809 2.136524 3.874005 3.376558 7.563275 4.343441 6.343411 7.550319 9.321236 8.640084 10.870309 10.590283 2.200949 4.818016 0.000000 4.877522 4.576062 2.856303 2.928469 4.664150 2.658660 3.587699 2.487308 5.109606 4.808562 4.376986 6.485408 5.988394 3.756917 2.151860 7.407769 7.197707 3.980884 4.552456 3.399341 1.080103 3.631106 3.873291 2.144631 3.381055 3.798732 3.730662 3.418133 5.126522 6.977041 6.110664 8.450610 8.117881 4.645577 5.610591 4.301689 0.000000 2.875523 8.023262 7.486182 5.883007 7.365716 4.582094 7.701238 5.781403 9.379922 8.992330 8.568090 10.737561 10.027487 6.706988 3.397197 11.622312 11.300655 5.033499 6.392390 2.147319 3.875723 6.919020 1.082321 3.404494 2.154748 8.249454 5.195573 7.874645 9.318627 11.192120 9.928391 12.664254 12.131676 4.573507 7.199638 2.456591 4.955610 0.000000 2.875130 7.039138 4.724754 4.394582 6.555438 4.578727 5.640388 4.847032 7.447588 6.968273 6.803243 8.811467 7.971442 6.136390 3.396708 9.630917 9.259994 5.820992 6.713642 3.874789 2.147320 5.512706 3.404216 1.082422 2.153890 5.059609 4.735269 5.793906 7.497404 9.345544 7.864289 10.683920 10.079216 6.149291 7.767701 4.956414 2.470628 4.299215 0.000000 7.368787 5.926809 2.092473 2.767804 4.054646 5.605961 2.622053 5.115940 4.724031 3.583214 5.205110 5.799190 3.851399 5.702555 5.538248 5.975993 5.132002 6.426657 6.519051 6.633293 4.721795 3.007797 6.984806 5.209146 6.343440 1.092136 3.946838 4.605452 6.090458 6.719415 3.396788 6.988134 5.664012 7.077545 7.266059 7.412768 4.009037 7.954791 4.978601 0.000000 8.776786 5.593096 2.096578 3.970211 4.588579 6.265316 2.633508 5.410146 3.816159 2.888065 4.538116 4.626280 3.026730 5.783729 6.481660 4.721568 4.025864 7.059245 6.829432 7.742379 5.702850 3.658386 8.260244 6.390880 7.650535 1.092577 5.325971 4.099582 5.228694 5.510132 2.909013 5.650266 4.587613 7.882611 7.492438 8.472918 4.770884 9.289217 6.134834 1.797264 0.000000 7.360908 5.943803 2.021553 3.844898 5.239550 5.829749 3.246029 5.104722 4.744323 4.022470 4.938319 5.789023 4.576038 5.859773 5.701061 6.194312 5.668409 6.884038 6.943227 6.913600 4.637317 4.073908 7.211693 5.072100 6.392384 1.089964 5.157107 4.143920 5.601116 6.526992 4.474609 7.155379 6.327326 7.663054 7.792628 7.792183 3.716284 8.248484 4.622588 1.791134 1.788448 0.000000 6.652478 6.152959 4.549689 2.090117 2.757401 4.549179 3.962713 5.001363 6.172631 5.076698 6.412155 7.330737 5.397229 5.311208 4.490355 7.560256 6.695225 4.653283 5.161765 4.909934 4.621404 2.708082 5.386173 5.134598 5.479934 4.854159 1.090665 6.083193 7.498243 8.218458 4.856213 8.580387 7.183512 4.710908 5.677741 5.256956 4.727396 6.018191 5.604916 4.096448 5.509892 5.572570 0.000000 6.143937 5.085503 4.488271 2.094866 2.636803 2.971769 3.894675 3.704598 5.776404 5.017396 5.640345 7.011682 5.715954 4.006141 3.077254 7.530218 6.959524 2.926527 3.644717 3.453819 3.658554 2.633595 4.257799 4.433496 4.677064 5.273063 1.089462 5.325181 6.679406 7.733431 5.500408 8.555943 7.643936 2.935114 4.248651 3.644737 3.946529 4.918879 5.180280 4.820465 6.015033 5.904080 1.788772 0.000000 4.887421 6.174161 4.376545 2.023180 3.741067 3.756118 4.264674 4.419808 6.526108 5.616619 6.396910 7.841960 6.270647 5.128645 3.195812 8.327765 7.632399 4.235732 5.098506 3.504774 3.165892 3.229448 3.742969 3.437968 3.701420 4.802999 1.087272 5.820279 7.427323 8.622685 5.885074 9.396826 8.274594 4.268606 5.863240 4.097054 3.536227 4.447621 3.977437 4.166539 5.714361 5.216264 1.789856 1.786775 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:6.2365,-1.3661,-.5412;-2.1197,2.2249,-.8562;-1.0812,-1.6616,-.9128;.2623,-1.1742,1.2143;-1.4623,-.0824,2.2149;1.1963,1.7647,-.046;-1.7123,-1.0176,.158;.1177,1.4731,-.8384;-3.528,.2489,-.9036;-3.1049,-.7349,.004;-2.5509,1.0952,-1.6778;-4.901,.4587,-1.0531;-4.0247,-1.4767,.7427;-.8636,2.2115,-.3487;2.4023,1.0392,-.1896;-5.8273,-.2748,-.3123;-5.3896,-1.2403,.5924;.8732,2.6779,.9175;-.4512,3.0034,.7502;3.5772,1.5044,.4082;2.4127,-.1582,-.9106;-.9921,-.7136,1.2738;4.7514,.7658,.306;3.5885,-.8924,-1.0245;4.7453,-.4269,-.4094;-1.2452,-3.0963,-.8269;1.1151,-.8481,2.3379;-1.6845,.5276,-2.0063;-3.0388,1.5357,-2.5459;-5.2435,1.2117,-1.7545;-3.6613,-2.2313,1.43;-6.8877,-.0919,-.4425;-6.1039,-1.8155,1.1696;1.5849,3.006,1.6567;-1.048,3.681,1.3376;3.5914,2.4399,.9513;1.5018,-.5269,-1.3588;5.6592,1.1256,.7728;3.5938,-1.8231,-1.5772;-.7958,-3.4734,.0943;-2.3029,-3.3652,-.879;-.7163,-3.4896,-1.695;.7605,-1.355,3.2361;1.1407,.2292,2.4978;2.1007,-1.2123,2.0584; 0.3874457 0.1051292 0.0954489 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= 716 716 716 716 716 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= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.12D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 -3.74225586e-01 -9.49842156e-01 1.63587619e-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 -0.013606554 0.002528807 -0.006076133 0.009857939 -0.003821275 0.006157862 -0.008547479 -0.011493765 -0.012051600 -0.009328641 -0.001400670 -0.007927155 0.005825965 0.003364301 0.017121698 -0.011325521 -0.000341503 0.001339343 0.004619623 0.001509684 0.010398161 0.004340533 -0.000501866 -0.018195794 -0.000352134 -0.002456693 -0.000584068 0.004801454 0.000286520 -0.000382370 0.003009376 0.000292775 -0.013356786 0.003333668 -0.004016292 -0.000251219 -0.001611318 0.005292345 0.000101463 0.001436311 -0.001116613 0.008419470 -0.002951594 -0.000009058 -0.001032671 0.005001028 -0.000324609 -0.000105619 0.002128534 0.004431982 0.000113746 -0.004140733 0.000115180 0.012591490 0.005295919 -0.000560397 0.005794464 -0.001245377 -0.001202363 0.005522053 0.003078230 0.000611639 -0.004609415 0.002197444 -0.000006903 -0.006693441 -0.003620639 -0.000566904 0.003948080 0.000877631 0.001027879 -0.005239545 0.006939914 -0.001152123 0.003087484 -0.001200507 0.009057687 -0.009426212 -0.008768089 0.002760309 0.007962486 -0.001494617 0.001250156 0.001865312 0.000290747 -0.000614358 0.001027950 0.000208068 -0.001113414 -0.000087544 -0.001323502 0.000119117 0.000228589 0.001548249 -0.000002990 -0.000007918 0.000685859 0.001366253 0.000070325 -0.000502149 0.000170313 -0.000556583 0.000617385 0.000122620 -0.000124892 0.001117717 0.000010052 0.000405863 0.001198489 0.000258692 0.000996368 -0.001236320 0.000007453 0.000048762 -0.000786625 0.000290872 -0.000908039 -0.000958759 -0.000353305 0.002840697 0.001892833 -0.000918565 0.001066475 -0.000947745 -0.001660361 -0.000752349 0.002072424 0.001140089 -0.000578685 0.002219440 -0.001528029 -0.000623827 -0.000646476 -0.000852669 -0.001536278 0.018195794 0.004783806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.54413575320 -1660.54422205531 -0.000086302111 -1660.54422191564 0.000000139664 -1660.54422321226 -0.000001296619 -1660.54422323458 -0.000000022319 -1660.54422324615 -0.000000011567 -1660.54422324676 -0.000000000613 -1660.54422324681 -0.000000000046 -1660.54422324677 0.000000000040 -1660.54422324690 -0.000000000134 -1660.54422325 10 1.654584086064e+03 -9.299457954988e+03 3.282548911979e+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) PT255742.500S Tue Oct 8 00:15:04 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 0.361987 -0.064545 -0.017910 -0.014196 -0.346440 -0.180818 0.300739 0.108288 0.313859 -0.532033 -0.638867 0.184621 0.278810 -0.210205 0.382773 -0.367677 -0.275369 0.074549 -0.414367 -0.326599 -0.605045 -0.263005 -0.572738 -0.588309 0.599733 -0.276999 -0.206859 0.216394 0.199977 0.162418 0.172789 0.169446 0.170107 0.184409 0.170603 0.171946 0.190615 0.183607 0.181490 0.183204 0.186412 0.193945 0.186750 0.180731 0.191784 -0.00000 -101.55893 -19.18519 -19.17592 -19.16443 -19.11442 -14.40406 -14.40244 -14.33287 -10.33858 -10.25975 -10.24034 -10.23439 -10.23072 -10.22859 -10.21899 -10.21556 -10.21371 -10.19680 -10.19192 -10.19098 -10.18983 -10.18659 -10.18643 -10.18402 -10.18367 -10.18320 -10.17175 -9.47349 -7.23791 -7.22843 -7.22811 -1.13880 -1.09413 -1.08675 -1.05155 -1.03145 -0.91162 -0.90281 -0.87130 -0.86051 -0.82491 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69020 -0.64538 -0.64028 -0.63076 -0.61215 -0.59948 -0.58092 -0.56930 -0.55887 -0.55820 -0.53975 -0.51961 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48076 -0.47011 -0.46005 -0.45593 -0.45405 -0.44880 -0.44718 -0.43926 -0.43805 -0.43627 -0.43392 -0.41392 -0.41263 -0.40155 -0.39195 -0.38922 -0.38251 -0.37710 -0.37184 -0.36849 -0.36621 -0.35904 -0.35313 -0.33497 -0.32394 -0.32096 -0.31859 -0.31040 -0.29679 -0.28297 -0.27703 -0.27378 -0.26744 -0.26375 -0.25379 -0.22097 -0.04463 -0.03802 -0.02926 -0.02688 0.00311 0.00668 0.01132 0.01441 0.01720 0.01998 0.02364 0.02657 0.03343 0.03433 0.03820 0.03992 0.04371 0.04766 0.05101 0.05451 0.05601 0.06076 0.06223 0.06570 0.06819 0.07265 0.07564 0.07822 0.07995 0.08801 0.08923 0.09208 0.09539 0.09819 0.09973 0.10303 0.10814 0.11144 0.11428 0.11709 0.11872 0.11972 0.12476 0.12988 0.13114 0.13179 0.13648 0.13745 0.13943 0.14280 0.14578 0.14787 0.15035 0.15408 0.15833 0.16055 0.16087 0.16488 0.16890 0.17251 0.17387 0.17479 0.17712 0.18069 0.18340 0.18414 0.18706 0.19094 0.19290 0.19416 0.19836 0.20007 0.20226 0.20364 0.20879 0.21020 0.21229 0.21365 0.21500 0.21878 0.22068 0.22129 0.22451 0.22762 0.22886 0.23056 0.23141 0.23443 0.23877 0.24054 0.24250 0.24526 0.25048 0.25319 0.25380 0.25847 0.25906 0.26013 0.26157 0.26605 0.26704 0.27053 0.27309 0.27889 0.28010 0.28551 0.28842 0.29000 0.29177 0.29397 0.29936 0.30260 0.30574 0.31055 0.31277 0.31550 0.31981 0.32062 0.32389 0.32639 0.33206 0.33421 0.34096 0.34149 0.34234 0.34727 0.34969 0.35281 0.35755 0.36051 0.36440 0.36535 0.36755 0.37387 0.37843 0.38199 0.38657 0.39193 0.39551 0.40251 0.40746 0.41060 0.41983 0.42202 0.43236 0.43572 0.44073 0.44684 0.44967 0.45529 0.46165 0.46817 0.47601 0.48770 0.49040 0.49601 0.49756 0.50623 0.50825 0.51098 0.51442 0.51857 0.52826 0.53273 0.53970 0.54413 0.54774 0.54842 0.55392 0.55700 0.56294 0.56964 0.57432 0.57703 0.57789 0.58327 0.58775 0.59684 0.60186 0.60532 0.61494 0.61957 0.62805 0.63124 0.63728 0.63824 0.64543 0.64827 0.65519 0.66634 0.66819 0.67297 0.67551 0.68697 0.68818 0.69160 0.69402 0.69625 0.70448 0.70844 0.71463 0.71756 0.72100 0.72444 0.72888 0.73556 0.73808 0.74295 0.74636 0.74854 0.75732 0.76144 0.76588 0.76920 0.77173 0.77592 0.78149 0.79185 0.79484 0.80481 0.80797 0.81676 0.82187 0.82778 0.83436 0.83736 0.84385 0.84519 0.85554 0.86089 0.86242 0.86816 0.87425 0.87613 0.88594 0.88727 0.89467 0.89843 0.91058 0.91469 0.91931 0.93334 0.93694 0.94140 0.94238 0.94929 0.95766 0.96326 0.97005 0.98351 0.98996 0.99846 1.00538 1.01051 1.01518 1.02293 1.02956 1.03496 1.03647 1.04707 1.05202 1.05591 1.06157 1.06591 1.07332 1.07813 1.09023 1.09381 1.09857 1.11142 1.11514 1.11847 1.12549 1.13677 1.14194 1.15029 1.15055 1.16606 1.17480 1.18476 1.19752 1.20112 1.20289 1.21906 1.22468 1.23273 1.24716 1.24938 1.25981 1.27437 1.29173 1.30106 1.30855 1.31958 1.32577 1.33191 1.33886 1.35274 1.36456 1.37337 1.38821 1.39424 1.40383 1.41571 1.42631 1.44510 1.45897 1.47667 1.48668 1.48984 1.49668 1.50110 1.51084 1.51585 1.51732 1.52655 1.52798 1.53816 1.54627 1.55079 1.55909 1.56261 1.57311 1.58108 1.58548 1.59135 1.59996 1.60370 1.61084 1.61463 1.61725 1.62361 1.63736 1.64103 1.64313 1.65089 1.65949 1.66729 1.66977 1.67733 1.69484 1.70354 1.70900 1.71886 1.72792 1.73224 1.73977 1.74946 1.75537 1.75865 1.76950 1.77417 1.78127 1.79121 1.79579 1.80031 1.80346 1.81111 1.82672 1.83268 1.84119 1.84460 1.85366 1.86054 1.87247 1.88867 1.89350 1.90039 1.91109 1.91557 1.92338 1.92763 1.93039 1.93710 1.93851 1.94727 1.95649 1.96166 1.97173 1.97613 1.98552 1.99054 1.99188 1.99705 2.00975 2.01857 2.03793 2.04401 2.05071 2.05725 2.06545 2.06850 2.08801 2.09093 2.09683 2.10879 2.11245 2.12904 2.13958 2.14380 2.17088 2.17899 2.19514 2.21405 2.21458 2.22660 2.24753 2.25548 2.25922 2.27225 2.27705 2.28886 2.29287 2.30658 2.32099 2.34157 2.38785 2.38916 2.39583 2.40179 2.42173 2.43021 2.44424 2.44784 2.46358 2.46910 2.47853 2.49832 2.51418 2.53443 2.53906 2.54390 2.55042 2.55158 2.55838 2.56128 2.56513 2.57597 2.60768 2.61105 2.63113 2.63632 2.64932 2.66109 2.66646 2.67847 2.68533 2.69224 2.70123 2.70594 2.71461 2.71988 2.72795 2.74115 2.74468 2.75066 2.75475 2.76311 2.76540 2.77323 2.78844 2.79385 2.80448 2.80839 2.81616 2.82079 2.82440 2.83591 2.83868 2.84980 2.85914 2.87209 2.87353 2.87907 2.88922 2.89046 2.89336 2.90894 2.91973 2.92469 2.93555 2.94099 2.94755 2.95947 2.97277 2.97806 2.98230 3.00004 3.02075 3.05497 3.06120 3.07141 3.07518 3.09608 3.10332 3.11346 3.14069 3.14718 3.15824 3.17130 3.17975 3.19700 3.20208 3.21684 3.22586 3.24032 3.25790 3.26245 3.31563 3.33039 3.36005 3.36700 3.37072 3.37945 3.39837 3.41296 3.43614 3.45333 3.48907 3.51041 3.52386 3.54190 3.57038 3.58635 3.59529 3.62483 3.64279 3.71409 3.74789 3.76998 3.79962 3.81414 3.82188 3.83681 3.87416 3.90663 3.91398 3.94899 3.96072 3.97808 4.00062 4.03347 4.04116 4.05722 4.08273 4.10081 4.10843 4.13674 4.15464 4.17232 4.18290 4.18728 4.19225 4.23763 4.30078 4.34015 4.58630 4.68696 4.84584 4.85019 4.96238 5.12061 5.14618 5.15468 5.16836 5.17352 5.26725 5.33854 5.41925 5.46340 5.46663 5.60911 5.83725 5.87586 5.91135 9.77777 23.58827 23.63963 23.80339 23.87290 23.89593 23.92625 23.93790 23.95681 23.96472 23.96795 23.97853 23.98382 24.04084 24.06842 24.08765 24.10036 24.17569 24.18372 24.18993 25.83907 26.12030 26.61824 35.55030 35.58015 35.63177 49.94316 49.95111 49.97790 50.05275 215.76974 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 0.362095 -0.088288 -0.016045 -0.020405 -0.351895 -0.081226 0.299634 0.034554 0.336370 -0.555053 -0.645715 0.160456 0.254152 -0.237046 0.222972 -0.363561 -0.256955 0.058276 -0.363142 -0.236720 -0.467082 -0.256732 -0.595183 -0.841505 0.771627 -0.278470 -0.196639 0.215442 0.205470 0.165366 0.175628 0.172138 0.172796 0.188947 0.172534 0.174925 0.197086 0.187607 0.186488 0.186189 0.188453 0.196386 0.190045 0.182328 0.193695 -0.00000 -4.96784946e-01 -1.02491544e+00 2.15610858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2627 -2.6051 0.5480 2.9464 -150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766 3.4484 5.8780 -9.3264 18.7928 19.0432 4.3766 -231.1593 -46.4526 -8.6813 1.3457 22.1164 17.9358 13.0148 -8.7813 25.6394 38.5942 -10855.1484 -2365.8699 -1259.9799 330.0155 249.7929 78.1285 107.1529 105.7700 -21.7390 -2237.1064 -2093.0706 -555.7309 -60.7584 3.2367 -24.6149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5442232 4.662E-9 3.063E-6 1.1039889,-3.5735733,2.4695844,1.6639651,-18.1947356,-9.9635204 C01[X(C19H18Cl1N3O4)] 0.2835465 0.981858 -0.5470751 -0.000002239 0.000003231 -0.000002919 0.000002545 -0.000000566 -0.000011103 0.000000120 -0.000003168 0.000002486 0.000002901 0.000003039 -0.000002888 0.000000461 -0.000001297 0.000002113 0.000004690 -0.000006364 0.000001383 0.000001347 0.000002320 0.000007125 0.000002490 0.000001599 0.000000838 0.000002759 0.000001607 -0.000000762 -0.000003957 -0.000003785 -0.000000187 -0.000004158 -0.000002168 0.000014233 -0.000000230 0.000001271 0.000000872 0.000003194 0.000000266 0.000002959 -0.000011573 0.000001990 -0.000005088 -0.000000023 -0.000000856 -0.000002203 -0.000000116 -0.000003356 0.000001631 -0.000002084 0.000000347 0.000002718 -0.000002293 0.000003635 -0.000006123 -0.000000388 -0.000004355 0.000000923 0.000001829 0.000000970 -0.000002440 -0.000000285 -0.000000016 -0.000000108 0.000002022 -0.000002343 -0.000004738 -0.000003311 0.000000714 -0.000003477 -0.000003556 0.000002836 -0.000002444 0.000006631 0.000000512 0.000001125 0.000001736 0.000007366 -0.000000192 -0.000001847 -0.000001740 0.000005761 -0.000000154 -0.000000142 -0.000002857 -0.000000387 -0.000000200 -0.000003415 -0.000000555 -0.000001087 -0.000000160 0.000001044 -0.000000352 0.000002675 0.000000313 -0.000000589 0.000002224 0.000001767 -0.000001553 0.000003310 -0.000000343 -0.000003109 -0.000000414 -0.000001243 -0.000003650 -0.000001081 -0.000001617 -0.000001390 -0.000003046 0.000000179 0.000001142 -0.000001792 -0.000000100 0.000000688 -0.000002145 0.000000773 0.000002797 -0.000000776 0.000001269 0.000001420 0.000002156 0.000000665 0.000001306 0.000001892 0.000000890 0.000002611 0.000001962 -0.000000106 -0.000000659 0.000000885 0.000000284 0.000000560 0.000000085 0.000000657 0.000000517 0.000001003 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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5467;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9316,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; Gaussian 16 GINC-HAMILTON23 APULGAR Optimization pyraclostrobin CONF59 water 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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5466;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9317,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; Optimization pyraclostrobin CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 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 1.7673 1.4619 1.3548 1.3999 1.4466 1.3377 1.4477 1.2268 1.3699 1.4147 1.3662 1.4294 1.3624 1.3221 1.4038 1.5067 1.3969 1.3936 1.0867 1.0889 1.3947 1.0846 1.3933 1.0834 1.4159 1.3979 1.3977 1.3936 1.0839 1.0836 1.374 1.0773 1.0772 1.391 1.0818 1.3908 1.0801 1.3907 1.0823 1.3905 1.0824 1.0921 1.0926 1.09 1.0907 1.0895 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 118.4494 111.0857 116.1214 120.2191 111.3458 128.0264 116.5968 119.3994 123.9986 104.5532 122.0329 118.0775 119.8674 120.1257 118.7311 121.1217 109.671 109.7755 105.52 112.2711 110.2645 109.1162 121.1295 118.9422 119.9269 119.9368 119.0547 121.0084 123.7047 123.7303 112.5569 120.1569 119.875 119.9578 120.0373 119.8154 120.1473 119.6889 119.8823 120.4247 107.4843 122.0855 130.4042 104.0522 127.8544 128.0684 120.0918 120.8949 119.0129 120.0536 120.011 119.9173 124.7997 112.4841 122.7159 119.3039 119.985 120.7086 119.362 119.9899 120.6434 119.3669 119.412 121.221 110.2406 110.5459 104.811 110.7028 110.336 110.0563 110.0603 110.5191 105.0088 110.2677 110.5333 110.3402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 107.0543 -16.7411 -134.1942 20.5041 -160.6091 -85.257 93.9494 -60.9305 61.793 -179.6568 -2.1989 177.5907 66.7839 -55.2506 -174.2365 173.0693 -0.1658 166.7198 -14.45 -21.2863 157.5439 -0.4007 177.9227 -172.9764 5.347 -70.2793 108.0513 110.5547 -71.1147 -4.1185 175.6762 175.0256 -5.1798 179.6698 0.6722 -3.8515 177.8584 177.8686 -0.4215 -83.5856 38.736 160.636 94.6643 -143.0141 -21.1141 0.7558 -179.6725 -177.5627 2.009 -178.7295 1.3703 -0.4162 179.6837 -0.2535 179.7666 -179.821 0.1991 0.9293 -179.8077 -179.1726 0.0904 -179.9117 1.8045 -0.9145 -179.1982 177.7201 -2.5175 -1.1092 178.6533 -178.3112 0.1395 0.5213 178.972 -0.6008 -179.8597 179.379 0.1201 0.7529 179.0316 -177.3816 0.8972 0.8109 -179.7582 -178.956 0.4749 0.3528 179.5748 -178.0994 1.1226 179.9568 0.0729 0.5301 -179.3537 179.4605 -0.6557 0.2437 -179.8725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00276 0.00385 0.00436 0.00564 0.00729 0.00788 0.00984 0.01139 0.01293 0.01489 0.01672 0.01748 0.01758 0.01779 0.01786 0.01817 0.02108 0.02127 0.02162 0.02245 0.02398 0.02434 0.02524 0.02591 0.02625 0.02777 0.02800 0.02876 0.02879 0.03244 0.04114 0.04711 0.05031 0.05841 0.07567 0.08205 0.08240 0.08259 0.08345 0.09039 0.09082 0.09717 0.10327 0.10723 0.10798 0.11058 0.11486 0.11566 0.11940 0.12136 0.12394 0.12506 0.12614 0.12726 0.15036 0.15277 0.17099 0.17365 0.18016 0.18618 0.18701 0.18840 0.18870 0.18949 0.19038 0.19195 0.19465 0.19850 0.20608 0.21140 0.22016 0.22235 0.23050 0.24132 0.24316 0.24628 0.25742 0.25875 0.26770 0.27460 0.27906 0.29538 0.29997 0.30693 0.31182 0.32451 0.33452 0.33810 0.34113 0.34152 0.34303 0.34660 0.34673 0.34975 0.35298 0.35430 0.35731 0.35868 0.35927 0.36000 0.36091 0.36221 0.36279 0.36294 0.36977 0.37375 0.37952 0.38171 0.38883 0.40870 0.40965 0.41817 0.41888 0.43478 0.45260 0.45870 0.46264 0.46568 0.46675 0.47174 0.47860 0.50274 0.50406 0.51037 0.52805 0.58064 0.75872 1.71706 Angle between quadratic step and forces= 80.98 degrees. 1 2 0.00021141 0.00000006 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 3.33970 2.76253 2.56019 2.64539 2.73361 2.52782 2.73576 2.31827 2.58866 2.67338 2.58179 2.70114 2.57453 2.49845 2.65281 2.84724 2.63982 2.63344 2.05362 2.05781 2.63554 2.04951 2.63297 2.04737 2.67567 2.64168 2.64134 2.63355 2.04826 2.04778 2.59646 2.03577 2.03570 2.62854 2.04433 2.62825 2.04110 2.62812 2.04529 2.62758 2.04548 2.06384 2.06467 2.05973 2.06106 2.05878 2.05465 2.06733 1.93881 2.02670 2.09822 1.94335 2.23448 2.03500 2.08391 2.16418 1.82480 2.12988 2.06084 2.09208 2.09659 2.07225 2.11397 1.91412 1.91594 1.84167 1.95950 1.92448 1.90444 2.11411 2.07593 2.09312 2.09329 2.07790 2.11199 2.15905 2.15950 1.96449 2.09713 2.09221 2.09366 2.09505 2.09117 2.09697 2.08896 2.09234 2.10181 1.87595 2.13079 2.27598 1.81605 2.23148 2.23522 2.09600 2.11001 2.07717 2.09533 2.09459 2.09295 2.17817 1.96322 2.14180 2.08225 2.09413 2.10676 2.08326 2.09422 2.10563 2.08335 2.08413 2.11571 1.92406 1.92939 1.82930 1.93213 1.92573 1.92084 1.92091 1.92892 1.83275 1.92454 1.92917 1.92580 1.86845 -0.29219 -2.34213 0.35786 -2.80316 -1.48802 1.63973 -1.06344 1.07849 -3.13560 -0.03838 3.09954 1.16560 -0.96431 -3.04100 3.02063 -0.00289 2.90981 -0.25220 -0.37152 2.74966 -0.00699 3.10534 -3.01901 0.09332 -1.22660 1.88585 1.92954 -1.24119 -0.07188 3.06613 3.05477 -0.09040 3.13583 0.01173 -0.06722 3.10422 3.10439 -0.00736 -1.45884 0.67607 2.80363 1.65220 -2.49607 -0.36851 0.01319 -3.13588 -3.09905 0.03506 -3.11942 0.02392 -0.00726 3.13607 -0.00442 3.13752 -3.13847 0.00348 0.01622 -3.13824 -3.12715 0.00158 -3.14005 0.03149 -0.01596 -3.12760 3.10180 -0.04394 -0.01936 3.11809 -3.11212 0.00243 0.00910 3.12365 -0.01049 -3.13914 3.13075 0.00210 0.01314 3.12469 -3.09589 0.01566 0.01415 -3.13737 -3.12337 0.00829 0.00616 3.13417 -3.10842 0.01959 3.14084 0.00127 0.00925 -3.13031 3.13218 -0.01144 0.00425 -3.13937 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 0.00002 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00017 -0.00019 -0.00017 0.00025 0.00020 0.00011 -0.00010 0.00011 0.00011 0.00011 -0.00011 -0.00013 0.00032 0.00032 0.00031 -0.00004 0.00003 0.00019 0.00017 0.00011 0.00009 -0.00004 0.00002 0.00003 0.00009 -0.00003 -0.00002 0.00020 0.00020 0.00009 0.00007 -0.00014 -0.00016 -0.00005 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00000 -0.00006 -0.00005 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00003 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00017 -0.00019 -0.00017 0.00025 0.00020 0.00011 -0.00010 0.00011 0.00011 0.00011 -0.00011 -0.00013 0.00032 0.00032 0.00031 -0.00004 0.00003 0.00019 0.00017 0.00011 0.00009 -0.00004 0.00002 0.00003 0.00009 -0.00003 -0.00002 0.00020 0.00020 0.00009 0.00007 -0.00014 -0.00016 -0.00005 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00004 -0.00000 -0.00006 -0.00005 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00003 -0.00003 -0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.33971 2.76247 2.56020 2.64539 2.73363 2.52782 2.73578 2.31827 2.58865 2.67337 2.58179 2.70113 2.57452 2.49844 2.65281 2.84726 2.63982 2.63344 2.05363 2.05782 2.63553 2.04951 2.63297 2.04737 2.67567 2.64167 2.64134 2.63356 2.04826 2.04777 2.59646 2.03577 2.03570 2.62854 2.04433 2.62826 2.04110 2.62812 2.04529 2.62757 2.04548 2.06383 2.06467 2.05973 2.06106 2.05878 2.05465 2.06733 1.93880 2.02670 2.09821 1.94336 2.23448 2.03500 2.08390 2.16419 1.82479 2.12987 2.06084 2.09208 2.09659 2.07225 2.11397 1.91414 1.91596 1.84169 1.95949 1.92446 1.90441 2.11411 2.07593 2.09312 2.09329 2.07790 2.11200 2.15904 2.15950 1.96450 2.09713 2.09222 2.09366 2.09505 2.09118 2.09696 2.08896 2.09235 2.10180 1.87595 2.13081 2.27597 1.81604 2.23149 2.23522 2.09600 2.11002 2.07716 2.09533 2.09459 2.09295 2.17816 1.96322 2.14179 2.08224 2.09413 2.10677 2.08325 2.09422 2.10563 2.08334 2.08413 2.11572 1.92406 1.92939 1.82929 1.93214 1.92573 1.92085 1.92090 1.92893 1.83275 1.92454 1.92916 1.92581 1.86828 -0.29238 -2.34230 0.35811 -2.80296 -1.48790 1.63963 -1.06333 1.07860 -3.13549 -0.03848 3.09941 1.16592 -0.96399 -3.04069 3.02059 -0.00286 2.91000 -0.25203 -0.37141 2.74975 -0.00704 3.10535 -3.01898 0.09341 -1.22663 1.88583 1.92974 -1.24099 -0.07179 3.06620 3.05464 -0.09056 3.13578 0.01173 -0.06722 3.10421 3.10440 -0.00735 -1.45889 0.67607 2.80356 1.65215 -2.49608 -0.36858 0.01319 -3.13587 -3.09905 0.03507 -3.11943 0.02390 -0.00727 3.13606 -0.00443 3.13751 -3.13848 0.00347 0.01622 -3.13824 -3.12714 0.00158 -3.14003 0.03152 -0.01598 -3.12762 3.10176 -0.04398 -0.01938 3.11807 -3.11208 0.00247 0.00912 3.12367 -0.01048 -3.13914 3.13076 0.00211 0.01318 3.12473 -3.09592 0.01563 0.01415 -3.13736 -3.12337 0.00831 0.00615 3.13416 -3.10842 0.01959 3.14086 0.00129 0.00925 -3.13031 3.13216 -0.01146 0.00424 -3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001035 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.676084e-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 1.7673 1.4619 1.3548 1.3999 1.4466 1.3377 1.4477 1.2268 1.3699 1.4147 1.3662 1.4294 1.3624 1.3221 1.4038 1.5067 1.3969 1.3936 1.0867 1.0889 1.3947 1.0846 1.3933 1.0834 1.4159 1.3979 1.3977 1.3936 1.0839 1.0836 1.374 1.0773 1.0772 1.391 1.0818 1.3908 1.0801 1.3907 1.0823 1.3905 1.0824 1.0921 1.0926 1.09 1.0907 1.0895 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 118.4494 111.0857 116.1214 120.2191 111.3458 128.0264 116.5968 119.3994 123.9986 104.5532 122.0329 118.0775 119.8674 120.1257 118.7311 121.1217 109.671 109.7755 105.52 112.2711 110.2645 109.1162 121.1295 118.9422 119.9269 119.9368 119.0547 121.0084 123.7047 123.7303 112.5569 120.1569 119.875 119.9578 120.0373 119.8154 120.1473 119.6889 119.8823 120.4247 107.4843 122.0855 130.4042 104.0522 127.8544 128.0684 120.0918 120.8949 119.0129 120.0536 120.011 119.9173 124.7997 112.4841 122.7159 119.3039 119.985 120.7086 119.362 119.9899 120.6434 119.3669 119.412 121.221 110.2406 110.5459 104.811 110.7028 110.336 110.0563 110.0603 110.5191 105.0088 110.2677 110.5333 110.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 107.0543 -16.7411 -134.1942 20.5041 -160.6091 -85.257 93.9494 -60.9305 61.793 -179.6568 -2.1989 177.5907 66.7839 -55.2506 -174.2365 173.0693 -0.1658 166.7198 -14.45 -21.2863 157.5439 -0.4007 177.9227 -172.9764 5.347 -70.2793 108.0513 110.5547 -71.1147 -4.1185 175.6762 175.0256 -5.1798 179.6698 0.6722 -3.8515 177.8584 177.8686 -0.4215 -83.5856 38.736 160.636 94.6643 -143.0141 -21.1141 0.7558 -179.6725 -177.5627 2.009 -178.7295 1.3703 -0.4162 179.6837 -0.2535 179.7666 -179.821 0.1991 0.9293 -179.8077 -179.1726 0.0904 -179.9117 1.8045 -0.9145 -179.1982 177.7201 -2.5175 -1.1092 178.6533 -178.3112 0.1395 0.5213 178.972 -0.6008 -179.8597 179.379 0.1201 0.7529 179.0316 -177.3816 0.8972 0.8109 -179.7582 -178.956 0.4749 0.3528 179.5748 -178.0994 1.1226 179.9568 0.0729 0.5301 -179.3537 179.4605 -0.6557 0.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2701.8208739665 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 -0.0562122872 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.100603 0.000000 7.333161 4.023239 0.000000 6.229750 4.638426 2.562704 0.000000 8.277416 3.897129 3.524421 2.273192 0.000000 5.954065 3.444471 4.204588 3.331347 3.948611 0.000000 7.987099 3.421743 1.399880 2.244838 2.273255 4.030231 0.000000 6.752009 2.360382 3.356998 3.353037 3.773410 1.369859 3.247332 0.000000 9.903827 2.426943 3.104325 4.569193 3.755268 5.035142 2.455200 3.846299 0.000000 9.378619 3.235930 2.407178 3.605043 2.830592 4.975109 1.429383 3.996299 1.403807 0.000000 9.196182 1.461867 3.216404 4.629134 4.210067 4.141647 2.921881 2.822939 1.506696 2.546477 0.000000 11.297616 3.300552 4.371023 5.870900 4.774661 6.316429 3.716753 5.124659 1.396933 2.401681 2.513536 0.000000 10.341869 4.459540 3.382185 4.323514 3.267620 6.195826 2.429026 5.325504 2.436166 1.393555 3.826936 2.781859 0.000000 7.952891 1.354792 3.919996 3.895329 3.491744 2.129490 3.376943 1.322125 3.355361 3.718759 2.420639 4.457410 4.978582 0.000000 4.539876 4.722137 4.466785 3.383678 4.687666 1.414690 4.613077 2.414251 6.025161 5.789149 5.172264 7.377000 6.964563 3.473585 0.000000 12.115292 4.504555 4.980893 6.342193 5.047498 7.318650 4.207935 6.218960 2.431238 2.779070 3.804761 1.394668 2.409756 5.551695 8.334755 0.000000 11.681926 4.979779 4.583106 5.686417 4.404203 7.267187 3.709575 6.303957 2.814466 2.412727 4.320405 2.415179 1.393310 5.769284 8.156012 1.393616 0.000000 6.873663 3.508372 5.099111 3.911466 3.841430 1.366225 4.573578 2.259547 5.346654 5.320445 4.578750 6.492217 6.424968 2.199398 2.499841 7.424790 7.394585 0.000000 8.092305 2.443481 4.992450 4.263389 3.562255 2.209613 4.255465 2.277937 4.448477 4.644804 3.734310 5.433959 5.730718 1.415904 3.589352 6.385794 6.513180 1.373988 0.000000 4.026538 5.879834 5.785282 4.337382 5.583759 2.437724 5.865250 3.677381 7.333541 7.058944 6.486353 8.666498 8.172383 4.560024 1.397915 9.598425 9.379248 2.991369 4.311814 0.000000 4.027008 5.121048 3.803690 3.189287 4.978948 2.434114 4.346953 2.816679 5.954680 5.622598 5.176673 7.341072 6.775892 4.082375 1.397739 8.262590 8.019096 3.708857 4.577749 2.420593 0.000000 7.481538 3.800407 2.384992 1.337663 1.226775 3.559910 1.362382 3.236472 3.478278 2.465167 3.796515 4.697687 3.171945 3.347375 4.090898 5.107610 4.481037 3.886890 3.792396 5.152382 4.083249 0.000000 2.732790 7.119827 6.434080 4.973953 6.555387 3.709494 6.706801 4.825077 8.383254 8.004082 7.574191 9.752436 9.068616 5.835019 2.416358 10.647764 10.341468 4.367023 5.680767 1.390963 2.793411 6.009405 0.000000 2.733170 6.506076 4.733935 4.019284 6.054707 3.706784 5.432454 4.204357 7.208417 6.773763 6.486132 8.596329 7.837405 5.469192 2.415611 9.462866 9.129092 4.887868 5.886032 2.792369 1.390812 5.127935 2.423268 0.000000 1.767292 7.372895 5.977159 4.826144 6.748272 4.186915 6.509284 5.020825 8.315547 7.867122 7.560475 9.708198 8.907444 6.198760 2.772601 10.574163 10.216686 5.137453 6.333595 2.400534 2.400869 5.986064 1.390742 1.390455 0.000000 7.684486 5.392633 1.446564 3.183338 4.287544 5.495481 2.347182 4.768324 4.050615 3.118478 4.471867 5.104311 3.579490 5.342899 5.550869 5.405705 4.757623 6.393067 6.350071 6.778409 4.692504 3.186623 7.222045 5.316017 6.571591 0.000000 5.898053 5.487197 4.006554 1.447703 2.691480 3.537825 3.574097 4.058533 5.767905 4.823711 5.774208 7.028468 5.418200 4.527034 3.406888 7.453100 6.746177 3.808998 4.450588 3.914091 3.565435 2.364404 4.467233 4.174336 4.572019 4.543219 0.000000 8.274946 2.095956 2.520333 4.130188 4.270824 3.697652 2.659434 2.346450 2.166150 2.766377 1.086730 3.355474 4.129297 2.501405 4.501526 4.547193 4.858637 4.440068 3.904993 5.871033 4.296285 3.574785 6.842810 5.548345 6.693503 3.836169 5.348066 0.000000 9.923284 2.043223 4.089285 5.690413 5.269657 4.923289 3.948496 3.589292 2.143006 3.415029 1.088947 2.618422 4.567514 3.164777 5.950155 4.005413 4.804329 5.348231 4.440066 7.245635 5.938292 4.882518 8.331499 7.220217 8.307165 5.256220 6.840248 1.772532 0.000000 11.828319 3.404685 5.127281 6.694849 5.632829 6.685584 4.593186 5.445216 2.143367 3.384566 2.696192 1.084552 3.866410 4.707383 7.806231 2.151882 3.397274 6.834005 5.696526 9.086707 7.823520 5.563465 10.214868 9.108480 10.211316 5.950283 7.837230 3.632961 2.364784 0.000000 10.129291 5.240349 3.531325 4.069324 3.173301 6.460955 2.624882 5.757573 3.408075 2.140619 4.685806 3.865067 1.083420 5.543409 7.077201 3.399228 2.161118 6.702586 6.178129 8.209516 6.831583 3.074562 9.001134 7.770247 8.792660 3.417540 5.054865 4.829863 5.512371 4.949600 0.000000 13.186328 5.317201 6.033269 7.418871 6.041293 8.303985 5.291773 7.188999 3.408286 3.862944 4.662885 2.150152 3.393991 6.450104 9.362008 1.083894 2.152730 8.351801 7.241005 10.620078 9.312458 6.171754 11.694656 10.522817 11.637871 6.404081 8.505689 5.468358 4.678427 2.474667 4.300316 0.000000 12.466588 6.025150 5.439436 6.398635 5.063696 8.221259 4.576746 7.318151 3.898098 3.394139 5.403974 3.399915 2.149429 6.781008 9.074788 2.155447 1.083636 8.302613 7.439792 10.262805 8.922279 5.230280 11.191370 9.980389 11.051095 5.406837 7.376609 5.925173 5.867763 4.295838 2.491362 2.486736 0.000000 6.751589 4.544083 5.957921 4.406646 4.374320 2.142595 5.413499 3.275350 6.348067 6.222545 5.645761 7.476479 7.238571 3.263128 2.818741 8.341522 8.234469 1.077282 2.228723 2.789813 4.157936 4.541162 4.107318 5.138169 5.103086 7.170424 3.941915 5.499887 6.418881 7.841102 7.416425 9.262176 9.088500 0.000000 9.059111 2.842871 5.797341 5.030415 3.886453 3.259361 4.889727 3.311923 4.790925 5.050773 4.247100 5.562774 5.984701 2.244379 4.606082 6.419727 6.604865 2.207623 1.077247 5.195565 5.636549 4.395376 6.572359 6.927663 7.313599 7.117286 5.117828 4.640188 4.862882 5.767289 6.464814 7.176777 7.470067 2.736661 0.000000 4.869269 5.994136 6.490780 4.920669 5.787727 2.680766 6.380566 4.025437 7.676354 7.471090 6.815292 8.947769 8.566660 4.646421 2.162752 9.883220 9.712358 2.728808 4.086583 1.081813 3.406723 5.572809 2.136524 3.874005 3.376558 7.563275 4.343441 6.343411 7.550319 9.321236 8.640084 10.870309 10.590283 2.200949 4.818016 0.000000 4.877522 4.576062 2.856303 2.928469 4.664150 2.658660 3.587699 2.487308 5.109606 4.808562 4.376986 6.485408 5.988394 3.756917 2.151860 7.407769 7.197707 3.980884 4.552456 3.399341 1.080103 3.631106 3.873291 2.144631 3.381055 3.798732 3.730662 3.418133 5.126522 6.977041 6.110664 8.450610 8.117881 4.645577 5.610591 4.301689 0.000000 2.875523 8.023262 7.486182 5.883007 7.365716 4.582094 7.701238 5.781403 9.379922 8.992330 8.568090 10.737561 10.027487 6.706988 3.397197 11.622312 11.300655 5.033499 6.392390 2.147319 3.875723 6.919020 1.082321 3.404494 2.154748 8.249454 5.195573 7.874645 9.318627 11.192120 9.928391 12.664254 12.131676 4.573507 7.199638 2.456591 4.955610 0.000000 2.875130 7.039138 4.724754 4.394582 6.555438 4.578727 5.640388 4.847032 7.447588 6.968273 6.803243 8.811467 7.971442 6.136390 3.396708 9.630917 9.259994 5.820992 6.713642 3.874789 2.147320 5.512706 3.404216 1.082422 2.153890 5.059609 4.735269 5.793906 7.497404 9.345544 7.864289 10.683920 10.079216 6.149291 7.767701 4.956414 2.470628 4.299215 0.000000 7.368787 5.926809 2.092473 2.767804 4.054646 5.605961 2.622053 5.115940 4.724031 3.583214 5.205110 5.799190 3.851399 5.702555 5.538248 5.975993 5.132002 6.426657 6.519051 6.633293 4.721795 3.007797 6.984806 5.209146 6.343440 1.092136 3.946838 4.605452 6.090458 6.719415 3.396788 6.988134 5.664012 7.077545 7.266059 7.412768 4.009037 7.954791 4.978601 0.000000 8.776786 5.593096 2.096578 3.970211 4.588579 6.265316 2.633508 5.410146 3.816159 2.888065 4.538116 4.626280 3.026730 5.783729 6.481660 4.721568 4.025864 7.059245 6.829432 7.742379 5.702850 3.658386 8.260244 6.390880 7.650535 1.092577 5.325971 4.099582 5.228694 5.510132 2.909013 5.650266 4.587613 7.882611 7.492438 8.472918 4.770884 9.289217 6.134834 1.797264 0.000000 7.360908 5.943803 2.021553 3.844898 5.239550 5.829749 3.246029 5.104722 4.744323 4.022470 4.938319 5.789023 4.576038 5.859773 5.701061 6.194312 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1.788772 0.000000 4.887421 6.174161 4.376545 2.023180 3.741067 3.756118 4.264674 4.419808 6.526108 5.616619 6.396910 7.841960 6.270647 5.128645 3.195812 8.327765 7.632399 4.235732 5.098506 3.504774 3.165892 3.229448 3.742969 3.437968 3.701420 4.802999 1.087272 5.820279 7.427323 8.622685 5.885074 9.396826 8.274594 4.268606 5.863240 4.097054 3.536227 4.447621 3.977437 4.166539 5.714361 5.216264 1.789856 1.786775 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:6.2365,-1.3661,-.5412;-2.1197,2.2249,-.8562;-1.0812,-1.6616,-.9128;.2623,-1.1742,1.2143;-1.4623,-.0824,2.2149;1.1963,1.7647,-.046;-1.7123,-1.0176,.158;.1177,1.4731,-.8384;-3.528,.2489,-.9036;-3.1049,-.7349,.004;-2.5509,1.0952,-1.6778;-4.901,.4587,-1.0531;-4.0247,-1.4767,.7427;-.8636,2.2115,-.3487;2.4023,1.0392,-.1896;-5.8273,-.2748,-.3123;-5.3896,-1.2403,.5924;.8732,2.6779,.9175;-.4512,3.0034,.7502;3.5772,1.5044,.4082;2.4127,-.1582,-.9106;-.9921,-.7136,1.2738;4.7514,.7658,.306;3.5885,-.8924,-1.0245;4.7453,-.4269,-.4094;-1.2452,-3.0963,-.8269;1.1151,-.8481,2.3379;-1.6845,.5276,-2.0063;-3.0388,1.5357,-2.5459;-5.2435,1.2117,-1.7545;-3.6613,-2.2313,1.43;-6.8877,-.0919,-.4425;-6.1039,-1.8155,1.1696;1.5849,3.006,1.6567;-1.048,3.681,1.3376;3.5914,2.4399,.9513;1.5018,-.5269,-1.3588;5.6592,1.1256,.7728;3.5938,-1.8231,-1.5772;-.7958,-3.4734,.0943;-2.3029,-3.3652,-.879;-.7163,-3.4896,-1.695;.7605,-1.355,3.2361;1.1407,.2292,2.4978;2.1007,-1.2123,2.0584; 0.3874457 0.1051292 0.0954489 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= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.12D-07 NBFU= 707 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= 716 716 716 716 716 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422324677 -1660.54422325 1 1.654584086031e+03 -9.299457953629e+03 3.282548910653e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13957 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= 6.12D-14 1.00D-09 XBig12= 4.09D+02 9.05D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 5.48D+01 8.70D-01. 135 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 4.56D-01 5.64D-02. 135 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 2.01D-03 3.48D-03. 135 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 5.82D-06 2.44D-04. 127 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 1.09D-08 1.10D-05. 57 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 1.67D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 2.25D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 862 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.355 -54.018 362.754 16.710 25.504 323.640 517.906 -55.937 384.867 13.138 29.249 348.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT136733.300S Tue Oct 8 05:01:25 2024 -101.55893 -19.18519 -19.17592 -19.16443 -19.11442 -14.40406 -14.40244 -14.33287 -10.33858 -10.25975 -10.24034 -10.23439 -10.23072 -10.22859 -10.21899 -10.21556 -10.21371 -10.19680 -10.19192 -10.19098 -10.18983 -10.18659 -10.18643 -10.18402 -10.18367 -10.18320 -10.17175 -9.47349 -7.23791 -7.22843 -7.22811 -1.13880 -1.09413 -1.08675 -1.05155 -1.03145 -0.91162 -0.90281 -0.87130 -0.86051 -0.82491 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69020 -0.64538 -0.64028 -0.63076 -0.61215 -0.59948 -0.58092 -0.56930 -0.55887 -0.55820 -0.53975 -0.51961 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48076 -0.47011 -0.46005 -0.45593 -0.45405 -0.44880 -0.44718 -0.43926 -0.43805 -0.43627 -0.43392 -0.41392 -0.41263 -0.40155 -0.39195 -0.38922 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35.58015 35.63177 49.94316 49.95111 49.97790 50.05275 215.76974 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 0.362095 -0.088288 -0.016045 -0.020405 -0.351895 -0.081226 0.299634 0.034554 0.336370 -0.555053 -0.645715 0.160455 0.254152 -0.237045 0.222972 -0.363561 -0.256955 0.058276 -0.363142 -0.236720 -0.467082 -0.256732 -0.595183 -0.841505 0.771627 -0.278470 -0.196639 0.215442 0.205470 0.165366 0.175628 0.172138 0.172796 0.188947 0.172534 0.174925 0.197086 0.187607 0.186488 0.186189 0.188453 0.196386 0.190045 0.182328 0.193695 -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 0.362095 -0.088288 -0.016045 -0.020405 -0.351895 -0.081226 0.299634 0.034554 0.336370 -0.555053 -0.224802 0.325821 0.429780 -0.237045 0.222972 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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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5467;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9316,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; 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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5466;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9317,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 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 2701.8208739665 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 -0.0562122872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100603 0.000000 7.333161 4.023239 0.000000 6.229750 4.638426 2.562704 0.000000 8.277416 3.897129 3.524421 2.273192 0.000000 5.954065 3.444471 4.204588 3.331347 3.948611 0.000000 7.987099 3.421743 1.399880 2.244838 2.273255 4.030231 0.000000 6.752009 2.360382 3.356998 3.353037 3.773410 1.369859 3.247332 0.000000 9.903827 2.426943 3.104325 4.569193 3.755268 5.035142 2.455200 3.846299 0.000000 9.378619 3.235930 2.407178 3.605043 2.830592 4.975109 1.429383 3.996299 1.403807 0.000000 9.196182 1.461867 3.216404 4.629134 4.210067 4.141647 2.921881 2.822939 1.506696 2.546477 0.000000 11.297616 3.300552 4.371023 5.870900 4.774661 6.316429 3.716753 5.124659 1.396933 2.401681 2.513536 0.000000 10.341869 4.459540 3.382185 4.323514 3.267620 6.195826 2.429026 5.325504 2.436166 1.393555 3.826936 2.781859 0.000000 7.952891 1.354792 3.919996 3.895329 3.491744 2.129490 3.376943 1.322125 3.355361 3.718759 2.420639 4.457410 4.978582 0.000000 4.539876 4.722137 4.466785 3.383678 4.687666 1.414690 4.613077 2.414251 6.025161 5.789149 5.172264 7.377000 6.964563 3.473585 0.000000 12.115292 4.504555 4.980893 6.342193 5.047498 7.318650 4.207935 6.218960 2.431238 2.779070 3.804761 1.394668 2.409756 5.551695 8.334755 0.000000 11.681926 4.979779 4.583106 5.686417 4.404203 7.267187 3.709575 6.303957 2.814466 2.412727 4.320405 2.415179 1.393310 5.769284 8.156012 1.393616 0.000000 6.873663 3.508372 5.099111 3.911466 3.841430 1.366225 4.573578 2.259547 5.346654 5.320445 4.578750 6.492217 6.424968 2.199398 2.499841 7.424790 7.394585 0.000000 8.092305 2.443481 4.992450 4.263389 3.562255 2.209613 4.255465 2.277937 4.448477 4.644804 3.734310 5.433959 5.730718 1.415904 3.589352 6.385794 6.513180 1.373988 0.000000 4.026538 5.879834 5.785282 4.337382 5.583759 2.437724 5.865250 3.677381 7.333541 7.058944 6.486353 8.666498 8.172383 4.560024 1.397915 9.598425 9.379248 2.991369 4.311814 0.000000 4.027008 5.121048 3.803690 3.189287 4.978948 2.434114 4.346953 2.816679 5.954680 5.622598 5.176673 7.341072 6.775892 4.082375 1.397739 8.262590 8.019096 3.708857 4.577749 2.420593 0.000000 7.481538 3.800407 2.384992 1.337663 1.226775 3.559910 1.362382 3.236472 3.478278 2.465167 3.796515 4.697687 3.171945 3.347375 4.090898 5.107610 4.481037 3.886890 3.792396 5.152382 4.083249 0.000000 2.732790 7.119827 6.434080 4.973953 6.555387 3.709494 6.706801 4.825077 8.383254 8.004082 7.574191 9.752436 9.068616 5.835019 2.416358 10.647764 10.341468 4.367023 5.680767 1.390963 2.793411 6.009405 0.000000 2.733170 6.506076 4.733935 4.019284 6.054707 3.706784 5.432454 4.204357 7.208417 6.773763 6.486132 8.596329 7.837405 5.469192 2.415611 9.462866 9.129092 4.887868 5.886032 2.792369 1.390812 5.127935 2.423268 0.000000 1.767292 7.372895 5.977159 4.826144 6.748272 4.186915 6.509284 5.020825 8.315547 7.867122 7.560475 9.708198 8.907444 6.198760 2.772601 10.574163 10.216686 5.137453 6.333595 2.400534 2.400869 5.986064 1.390742 1.390455 0.000000 7.684486 5.392633 1.446564 3.183338 4.287544 5.495481 2.347182 4.768324 4.050615 3.118478 4.471867 5.104311 3.579490 5.342899 5.550869 5.405705 4.757623 6.393067 6.350071 6.778409 4.692504 3.186623 7.222045 5.316017 6.571591 0.000000 5.898053 5.487197 4.006554 1.447703 2.691480 3.537825 3.574097 4.058533 5.767905 4.823711 5.774208 7.028468 5.418200 4.527034 3.406888 7.453100 6.746177 3.808998 4.450588 3.914091 3.565435 2.364404 4.467233 4.174336 4.572019 4.543219 0.000000 8.274946 2.095956 2.520333 4.130188 4.270824 3.697652 2.659434 2.346450 2.166150 2.766377 1.086730 3.355474 4.129297 2.501405 4.501526 4.547193 4.858637 4.440068 3.904993 5.871033 4.296285 3.574785 6.842810 5.548345 6.693503 3.836169 5.348066 0.000000 9.923284 2.043223 4.089285 5.690413 5.269657 4.923289 3.948496 3.589292 2.143006 3.415029 1.088947 2.618422 4.567514 3.164777 5.950155 4.005413 4.804329 5.348231 4.440066 7.245635 5.938292 4.882518 8.331499 7.220217 8.307165 5.256220 6.840248 1.772532 0.000000 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5.904080 1.788772 0.000000 4.887421 6.174161 4.376545 2.023180 3.741067 3.756118 4.264674 4.419808 6.526108 5.616619 6.396910 7.841960 6.270647 5.128645 3.195812 8.327765 7.632399 4.235732 5.098506 3.504774 3.165892 3.229448 3.742969 3.437968 3.701420 4.802999 1.087272 5.820279 7.427323 8.622685 5.885074 9.396826 8.274594 4.268606 5.863240 4.097054 3.536227 4.447621 3.977437 4.166539 5.714361 5.216264 1.789856 1.786775 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:6.2365,-1.3661,-.5412;-2.1197,2.2249,-.8562;-1.0812,-1.6616,-.9128;.2623,-1.1742,1.2143;-1.4623,-.0824,2.2149;1.1963,1.7647,-.046;-1.7123,-1.0176,.158;.1177,1.4731,-.8384;-3.528,.2489,-.9036;-3.1049,-.7349,.004;-2.5509,1.0952,-1.6778;-4.901,.4587,-1.0531;-4.0247,-1.4767,.7427;-.8636,2.2115,-.3487;2.4023,1.0392,-.1896;-5.8273,-.2748,-.3123;-5.3896,-1.2403,.5924;.8732,2.6779,.9175;-.4512,3.0034,.7502;3.5772,1.5044,.4082;2.4127,-.1582,-.9106;-.9921,-.7136,1.2738;4.7514,.7658,.306;3.5885,-.8924,-1.0245;4.7453,-.4269,-.4094;-1.2452,-3.0963,-.8269;1.1151,-.8481,2.3379;-1.6845,.5276,-2.0063;-3.0388,1.5357,-2.5459;-5.2435,1.2117,-1.7545;-3.6613,-2.2313,1.43;-6.8877,-.0919,-.4425;-6.1039,-1.8155,1.1696;1.5849,3.006,1.6567;-1.048,3.681,1.3376;3.5914,2.4399,.9513;1.5018,-.5269,-1.3588;5.6592,1.1256,.7728;3.5938,-1.8231,-1.5772;-.7958,-3.4734,.0943;-2.3029,-3.3652,-.879;-.7163,-3.4896,-1.695;.7605,-1.355,3.2361;1.1407,.2292,2.4978;2.1007,-1.2123,2.0584; 0.3874457 0.1051292 0.0954489 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= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.12D-07 NBFU= 707 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= 716 716 716 716 716 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422324691 -1660.54422324687 0.000000000036 -1660.54422325 2 1.654584086000e+03 -9.299457952740e+03 3.282548909795e+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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1.97173 1.97613 1.98552 1.99054 1.99188 1.99705 2.00975 2.01857 2.03793 2.04401 2.05071 2.05725 2.06545 2.06850 2.08801 2.09093 2.09683 2.10879 2.11245 2.12904 2.13958 2.14380 2.17088 2.17899 2.19514 2.21405 2.21458 2.22660 2.24753 2.25548 2.25922 2.27225 2.27705 2.28886 2.29287 2.30658 2.32099 2.34157 2.38785 2.38916 2.39583 2.40179 2.42173 2.43021 2.44424 2.44784 2.46358 2.46910 2.47853 2.49832 2.51418 2.53443 2.53906 2.54390 2.55042 2.55158 2.55838 2.56128 2.56513 2.57597 2.60768 2.61105 2.63113 2.63632 2.64932 2.66109 2.66646 2.67847 2.68533 2.69224 2.70123 2.70594 2.71461 2.71988 2.72795 2.74115 2.74468 2.75066 2.75475 2.76311 2.76540 2.77323 2.78844 2.79385 2.80448 2.80839 2.81616 2.82079 2.82440 2.83591 2.83868 2.84980 2.85914 2.87209 2.87353 2.87907 2.88922 2.89046 2.89336 2.90894 2.91973 2.92469 2.93555 2.94099 2.94755 2.95947 2.97277 2.97806 2.98230 3.00004 3.02075 3.05497 3.06120 3.07141 3.07518 3.09608 3.10332 3.11346 3.14069 3.14718 3.15824 3.17130 3.17975 3.19700 3.20208 3.21684 3.22586 3.24032 3.25790 3.26245 3.31563 3.33039 3.36005 3.36700 3.37072 3.37945 3.39837 3.41296 3.43614 3.45333 3.48907 3.51041 3.52386 3.54190 3.57038 3.58635 3.59529 3.62483 3.64279 3.71409 3.74789 3.76998 3.79962 3.81414 3.82188 3.83681 3.87416 3.90663 3.91398 3.94899 3.96072 3.97808 4.00062 4.03347 4.04116 4.05722 4.08273 4.10081 4.10843 4.13674 4.15464 4.17232 4.18290 4.18728 4.19225 4.23763 4.30078 4.34015 4.58630 4.68696 4.84584 4.85019 4.96238 5.12061 5.14618 5.15468 5.16836 5.17352 5.26725 5.33854 5.41925 5.46340 5.46663 5.60911 5.83725 5.87586 5.91135 9.77777 23.58827 23.63963 23.80339 23.87290 23.89593 23.92625 23.93790 23.95681 23.96472 23.96795 23.97853 23.98382 24.04084 24.06842 24.08765 24.10036 24.17569 24.18372 24.18993 25.83907 26.12030 26.61824 35.55030 35.58015 35.63177 49.94316 49.95111 49.97790 50.05275 215.76974 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 0.362095 -0.088288 -0.016045 -0.020405 -0.351895 -0.081226 0.299634 0.034554 0.336370 -0.555053 -0.645715 0.160456 0.254152 -0.237045 0.222972 -0.363561 -0.256955 0.058276 -0.363142 -0.236720 -0.467082 -0.256732 -0.595183 -0.841505 0.771627 -0.278470 -0.196639 0.215442 0.205470 0.165366 0.175628 0.172138 0.172796 0.188947 0.172534 0.174925 0.197086 0.187607 0.186488 0.186189 0.188453 0.196386 0.190045 0.182328 0.193695 -0.00000 -1.2627 -2.6051 0.5480 2.9464 -150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766 3.4484 5.8780 -9.3264 18.7928 19.0432 4.3766 -231.1593 -46.4526 -8.6813 1.3457 22.1164 17.9358 13.0148 -8.7813 25.6394 38.5942 -10855.1483 -2365.8699 -1259.9799 330.0155 249.7929 78.1285 107.1529 105.7700 -21.7390 -2237.1064 -2093.0706 -555.7309 -60.7584 3.2367 -24.6149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction pyraclostrobin CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5442232 RMSD=1.748e-09 Dipole=0.2835467,0.981858,-0.5470749 Quadrupole=1.1039884,-3.5735727,2.4695843,1.663965,-18.1947347,-9.9635209 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.243040597 -0.6887249931 -1.144060604 0 2.5773914532 -1.7160440257 0.8473150834 0 0.9050628415 0.8118815708 -1.7983154885 0 -0.5893310536 1.5964247828 0.130085752 0 1.1585244441 1.8424538211 1.5625213771 0 -0.8431265349 -1.5433410265 1.2142121778 0 1.4987615449 1.195784031 -0.5900919082 0 0.2598334364 -1.6354576692 0.4070512668 0 3.6219849136 -0.0366867745 -0.5593245599 0 2.9274292197 1.183192896 -0.546650027 0 2.9079487488 -1.3631685433 -0.5322736678 0 5.0183872974 0.0017747559 -0.5613298885 0 3.6077828791 2.399231205 -0.5275670256 0 1.2843105749 -1.6323446356 1.2427856929 0 -2.1279836441 -1.3724508185 0.6473919425 0 5.7062978475 1.2147057963 -0.5353166419 0 5.0009006052 2.4163871095 -0.512027627 0 -0.4909706129 -1.4882639151 2.5331225693 0 0.8798988865 -1.5547325383 2.5974853131 0 -3.2711580783 -1.5544574864 1.4310962974 0 -2.2532448456 -0.9968928715 -0.6931084005 0 0.7081014598 1.5694680315 0.454561284 0 -4.5323949845 -1.3399534464 0.8851599499 0 -3.5137398465 -0.7936688821 -1.2446618775 0 -4.6413337801 -0.9605853559 -0.4483976062 0 0.8093720904 1.9310190918 -2.7098644996 0 -1.5067523171 1.9316498876 1.1986395151 0 2.0048589828 -1.3571819982 -1.1367355547 0 3.5680367912 -2.1540886971 -0.8851682698 0 5.5691402865 -0.9324062696 -0.576492723 0 3.0381720192 3.3208194331 -0.5234316576 0 6.7901795339 1.2196156766 -0.5336057483 0 5.5290131005 3.3624528784 -0.4940410783 0 -1.2224012617 -1.3807061173 3.3166899387 0 1.5060106568 -1.5238114026 3.4735493986 0 -3.1926319839 -1.8659639721 2.4641098722 0 -1.3701955939 -0.8398661628 -1.2949296158 0 -5.4161607268 -1.4775875686 1.4946129605 0 -3.609286977 -0.4961546382 -2.28099884 0 0.1911560546 2.719911375 -2.2760229538 0 1.8036777391 2.3109858347 -2.9562523627 0 0.3331675262 1.5239578277 -3.6018014737 0 -1.3585555421 2.9669913601 1.5079209893 0 -1.3675502208 1.2610617635 2.0459064363 0 -2.497573378 1.7995150533 0.7708850195 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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5466;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9317,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraclostrobin CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 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 2701.8208739665 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 -0.0562122872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100603 0.000000 7.333161 4.023239 0.000000 6.229750 4.638426 2.562704 0.000000 8.277416 3.897129 3.524421 2.273192 0.000000 5.954065 3.444471 4.204588 3.331347 3.948611 0.000000 7.987099 3.421743 1.399880 2.244838 2.273255 4.030231 0.000000 6.752009 2.360382 3.356998 3.353037 3.773410 1.369859 3.247332 0.000000 9.903827 2.426943 3.104325 4.569193 3.755268 5.035142 2.455200 3.846299 0.000000 9.378619 3.235930 2.407178 3.605043 2.830592 4.975109 1.429383 3.996299 1.403807 0.000000 9.196182 1.461867 3.216404 4.629134 4.210067 4.141647 2.921881 2.822939 1.506696 2.546477 0.000000 11.297616 3.300552 4.371023 5.870900 4.774661 6.316429 3.716753 5.124659 1.396933 2.401681 2.513536 0.000000 10.341869 4.459540 3.382185 4.323514 3.267620 6.195826 2.429026 5.325504 2.436166 1.393555 3.826936 2.781859 0.000000 7.952891 1.354792 3.919996 3.895329 3.491744 2.129490 3.376943 1.322125 3.355361 3.718759 2.420639 4.457410 4.978582 0.000000 4.539876 4.722137 4.466785 3.383678 4.687666 1.414690 4.613077 2.414251 6.025161 5.789149 5.172264 7.377000 6.964563 3.473585 0.000000 12.115292 4.504555 4.980893 6.342193 5.047498 7.318650 4.207935 6.218960 2.431238 2.779070 3.804761 1.394668 2.409756 5.551695 8.334755 0.000000 11.681926 4.979779 4.583106 5.686417 4.404203 7.267187 3.709575 6.303957 2.814466 2.412727 4.320405 2.415179 1.393310 5.769284 8.156012 1.393616 0.000000 6.873663 3.508372 5.099111 3.911466 3.841430 1.366225 4.573578 2.259547 5.346654 5.320445 4.578750 6.492217 6.424968 2.199398 2.499841 7.424790 7.394585 0.000000 8.092305 2.443481 4.992450 4.263389 3.562255 2.209613 4.255465 2.277937 4.448477 4.644804 3.734310 5.433959 5.730718 1.415904 3.589352 6.385794 6.513180 1.373988 0.000000 4.026538 5.879834 5.785282 4.337382 5.583759 2.437724 5.865250 3.677381 7.333541 7.058944 6.486353 8.666498 8.172383 4.560024 1.397915 9.598425 9.379248 2.991369 4.311814 0.000000 4.027008 5.121048 3.803690 3.189287 4.978948 2.434114 4.346953 2.816679 5.954680 5.622598 5.176673 7.341072 6.775892 4.082375 1.397739 8.262590 8.019096 3.708857 4.577749 2.420593 0.000000 7.481538 3.800407 2.384992 1.337663 1.226775 3.559910 1.362382 3.236472 3.478278 2.465167 3.796515 4.697687 3.171945 3.347375 4.090898 5.107610 4.481037 3.886890 3.792396 5.152382 4.083249 0.000000 2.732790 7.119827 6.434080 4.973953 6.555387 3.709494 6.706801 4.825077 8.383254 8.004082 7.574191 9.752436 9.068616 5.835019 2.416358 10.647764 10.341468 4.367023 5.680767 1.390963 2.793411 6.009405 0.000000 2.733170 6.506076 4.733935 4.019284 6.054707 3.706784 5.432454 4.204357 7.208417 6.773763 6.486132 8.596329 7.837405 5.469192 2.415611 9.462866 9.129092 4.887868 5.886032 2.792369 1.390812 5.127935 2.423268 0.000000 1.767292 7.372895 5.977159 4.826144 6.748272 4.186915 6.509284 5.020825 8.315547 7.867122 7.560475 9.708198 8.907444 6.198760 2.772601 10.574163 10.216686 5.137453 6.333595 2.400534 2.400869 5.986064 1.390742 1.390455 0.000000 7.684486 5.392633 1.446564 3.183338 4.287544 5.495481 2.347182 4.768324 4.050615 3.118478 4.471867 5.104311 3.579490 5.342899 5.550869 5.405705 4.757623 6.393067 6.350071 6.778409 4.692504 3.186623 7.222045 5.316017 6.571591 0.000000 5.898053 5.487197 4.006554 1.447703 2.691480 3.537825 3.574097 4.058533 5.767905 4.823711 5.774208 7.028468 5.418200 4.527034 3.406888 7.453100 6.746177 3.808998 4.450588 3.914091 3.565435 2.364404 4.467233 4.174336 4.572019 4.543219 0.000000 8.274946 2.095956 2.520333 4.130188 4.270824 3.697652 2.659434 2.346450 2.166150 2.766377 1.086730 3.355474 4.129297 2.501405 4.501526 4.547193 4.858637 4.440068 3.904993 5.871033 4.296285 3.574785 6.842810 5.548345 6.693503 3.836169 5.348066 0.000000 9.923284 2.043223 4.089285 5.690413 5.269657 4.923289 3.948496 3.589292 2.143006 3.415029 1.088947 2.618422 4.567514 3.164777 5.950155 4.005413 4.804329 5.348231 4.440066 7.245635 5.938292 4.882518 8.331499 7.220217 8.307165 5.256220 6.840248 1.772532 0.000000 11.828319 3.404685 5.127281 6.694849 5.632829 6.685584 4.593186 5.445216 2.143367 3.384566 2.696192 1.084552 3.866410 4.707383 7.806231 2.151882 3.397274 6.834005 5.696526 9.086707 7.823520 5.563465 10.214868 9.108480 10.211316 5.950283 7.837230 3.632961 2.364784 0.000000 10.129291 5.240349 3.531325 4.069324 3.173301 6.460955 2.624882 5.757573 3.408075 2.140619 4.685806 3.865067 1.083420 5.543409 7.077201 3.399228 2.161118 6.702586 6.178129 8.209516 6.831583 3.074562 9.001134 7.770247 8.792660 3.417540 5.054865 4.829863 5.512371 4.949600 0.000000 13.186328 5.317201 6.033269 7.418871 6.041293 8.303985 5.291773 7.188999 3.408286 3.862944 4.662885 2.150152 3.393991 6.450104 9.362008 1.083894 2.152730 8.351801 7.241005 10.620078 9.312458 6.171754 11.694656 10.522817 11.637871 6.404081 8.505689 5.468358 4.678427 2.474667 4.300316 0.000000 12.466588 6.025150 5.439436 6.398635 5.063696 8.221259 4.576746 7.318151 3.898098 3.394139 5.403974 3.399915 2.149429 6.781008 9.074788 2.155447 1.083636 8.302613 7.439792 10.262805 8.922279 5.230280 11.191370 9.980389 11.051095 5.406837 7.376609 5.925173 5.867763 4.295838 2.491362 2.486736 0.000000 6.751589 4.544083 5.957921 4.406646 4.374320 2.142595 5.413499 3.275350 6.348067 6.222545 5.645761 7.476479 7.238571 3.263128 2.818741 8.341522 8.234469 1.077282 2.228723 2.789813 4.157936 4.541162 4.107318 5.138169 5.103086 7.170424 3.941915 5.499887 6.418881 7.841102 7.416425 9.262176 9.088500 0.000000 9.059111 2.842871 5.797341 5.030415 3.886453 3.259361 4.889727 3.311923 4.790925 5.050773 4.247100 5.562774 5.984701 2.244379 4.606082 6.419727 6.604865 2.207623 1.077247 5.195565 5.636549 4.395376 6.572359 6.927663 7.313599 7.117286 5.117828 4.640188 4.862882 5.767289 6.464814 7.176777 7.470067 2.736661 0.000000 4.869269 5.994136 6.490780 4.920669 5.787727 2.680766 6.380566 4.025437 7.676354 7.471090 6.815292 8.947769 8.566660 4.646421 2.162752 9.883220 9.712358 2.728808 4.086583 1.081813 3.406723 5.572809 2.136524 3.874005 3.376558 7.563275 4.343441 6.343411 7.550319 9.321236 8.640084 10.870309 10.590283 2.200949 4.818016 0.000000 4.877522 4.576062 2.856303 2.928469 4.664150 2.658660 3.587699 2.487308 5.109606 4.808562 4.376986 6.485408 5.988394 3.756917 2.151860 7.407769 7.197707 3.980884 4.552456 3.399341 1.080103 3.631106 3.873291 2.144631 3.381055 3.798732 3.730662 3.418133 5.126522 6.977041 6.110664 8.450610 8.117881 4.645577 5.610591 4.301689 0.000000 2.875523 8.023262 7.486182 5.883007 7.365716 4.582094 7.701238 5.781403 9.379922 8.992330 8.568090 10.737561 10.027487 6.706988 3.397197 11.622312 11.300655 5.033499 6.392390 2.147319 3.875723 6.919020 1.082321 3.404494 2.154748 8.249454 5.195573 7.874645 9.318627 11.192120 9.928391 12.664254 12.131676 4.573507 7.199638 2.456591 4.955610 0.000000 2.875130 7.039138 4.724754 4.394582 6.555438 4.578727 5.640388 4.847032 7.447588 6.968273 6.803243 8.811467 7.971442 6.136390 3.396708 9.630917 9.259994 5.820992 6.713642 3.874789 2.147320 5.512706 3.404216 1.082422 2.153890 5.059609 4.735269 5.793906 7.497404 9.345544 7.864289 10.683920 10.079216 6.149291 7.767701 4.956414 2.470628 4.299215 0.000000 7.368787 5.926809 2.092473 2.767804 4.054646 5.605961 2.622053 5.115940 4.724031 3.583214 5.205110 5.799190 3.851399 5.702555 5.538248 5.975993 5.132002 6.426657 6.519051 6.633293 4.721795 3.007797 6.984806 5.209146 6.343440 1.092136 3.946838 4.605452 6.090458 6.719415 3.396788 6.988134 5.664012 7.077545 7.266059 7.412768 4.009037 7.954791 4.978601 0.000000 8.776786 5.593096 2.096578 3.970211 4.588579 6.265316 2.633508 5.410146 3.816159 2.888065 4.538116 4.626280 3.026730 5.783729 6.481660 4.721568 4.025864 7.059245 6.829432 7.742379 5.702850 3.658386 8.260244 6.390880 7.650535 1.092577 5.325971 4.099582 5.228694 5.510132 2.909013 5.650266 4.587613 7.882611 7.492438 8.472918 4.770884 9.289217 6.134834 1.797264 0.000000 7.360908 5.943803 2.021553 3.844898 5.239550 5.829749 3.246029 5.104722 4.744323 4.022470 4.938319 5.789023 4.576038 5.859773 5.701061 6.194312 5.668409 6.884038 6.943227 6.913600 4.637317 4.073908 7.211693 5.072100 6.392384 1.089964 5.157107 4.143920 5.601116 6.526992 4.474609 7.155379 6.327326 7.663054 7.792628 7.792183 3.716284 8.248484 4.622588 1.791134 1.788448 0.000000 6.652478 6.152959 4.549689 2.090117 2.757401 4.549179 3.962713 5.001363 6.172631 5.076698 6.412155 7.330737 5.397229 5.311208 4.490355 7.560256 6.695225 4.653283 5.161765 4.909934 4.621404 2.708082 5.386173 5.134598 5.479934 4.854159 1.090665 6.083193 7.498243 8.218458 4.856213 8.580387 7.183512 4.710908 5.677741 5.256956 4.727396 6.018191 5.604916 4.096448 5.509892 5.572570 0.000000 6.143937 5.085503 4.488271 2.094866 2.636803 2.971769 3.894675 3.704598 5.776404 5.017396 5.640345 7.011682 5.715954 4.006141 3.077254 7.530218 6.959524 2.926527 3.644717 3.453819 3.658554 2.633595 4.257799 4.433496 4.677064 5.273063 1.089462 5.325181 6.679406 7.733431 5.500408 8.555943 7.643936 2.935114 4.248651 3.644737 3.946529 4.918879 5.180280 4.820465 6.015033 5.904080 1.788772 0.000000 4.887421 6.174161 4.376545 2.023180 3.741067 3.756118 4.264674 4.419808 6.526108 5.616619 6.396910 7.841960 6.270647 5.128645 3.195812 8.327765 7.632399 4.235732 5.098506 3.504774 3.165892 3.229448 3.742969 3.437968 3.701420 4.802999 1.087272 5.820279 7.427323 8.622685 5.885074 9.396826 8.274594 4.268606 5.863240 4.097054 3.536227 4.447621 3.977437 4.166539 5.714361 5.216264 1.789856 1.786775 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:6.2365,-1.3661,-.5412;-2.1197,2.2249,-.8562;-1.0812,-1.6616,-.9128;.2623,-1.1742,1.2143;-1.4623,-.0824,2.2149;1.1963,1.7647,-.046;-1.7123,-1.0176,.158;.1177,1.4731,-.8384;-3.528,.2489,-.9036;-3.1049,-.7349,.004;-2.5509,1.0952,-1.6778;-4.901,.4587,-1.0531;-4.0247,-1.4767,.7427;-.8636,2.2115,-.3487;2.4023,1.0392,-.1896;-5.8273,-.2748,-.3123;-5.3896,-1.2403,.5924;.8732,2.6779,.9175;-.4512,3.0034,.7502;3.5772,1.5044,.4082;2.4127,-.1582,-.9106;-.9921,-.7136,1.2738;4.7514,.7658,.306;3.5885,-.8924,-1.0245;4.7453,-.4269,-.4094;-1.2452,-3.0963,-.8269;1.1151,-.8481,2.3379;-1.6845,.5276,-2.0063;-3.0388,1.5357,-2.5459;-5.2435,1.2117,-1.7545;-3.6613,-2.2313,1.43;-6.8877,-.0919,-.4425;-6.1039,-1.8155,1.1696;1.5849,3.006,1.6567;-1.048,3.681,1.3376;3.5914,2.4399,.9513;1.5018,-.5269,-1.3588;5.6592,1.1256,.7728;3.5938,-1.8231,-1.5772;-.7958,-3.4734,.0943;-2.3029,-3.3652,-.879;-.7163,-3.4896,-1.695;.7605,-1.355,3.2361;1.1407,.2292,2.4978;2.1007,-1.2123,2.0584; 0.3874457 0.1051292 0.0954489 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= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.12D-07 NBFU= 707 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= 716 716 716 716 716 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422324691 -1660.54422325 1 1.654584085782e+03 -9.299457953709e+03 3.282548910981e+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 4.2382 292.54 0.3044 0.000 101 102 0.69760 -1660.38847346 2 Singlet-A 4.4280 280.00 0.1760 0.000 101 103 0.63493 101 104 0.26866 3 Singlet-A 4.5451 272.78 0.1315 0.000 97 102 0.13493 97 103 -0.10900 101 103 -0.28767 101 104 0.60102 101 105 -0.11213 4 Singlet-A 4.7614 260.40 0.0069 0.000 101 104 0.13552 101 105 0.67368 5 Singlet-A 4.9456 250.70 0.0824 0.000 95 102 -0.13644 95 103 -0.10631 99 102 -0.14124 99 103 -0.11551 100 102 0.55678 100 103 0.27450 101 105 -0.10409 6 Singlet-A 5.1261 241.87 0.0079 0.000 96 102 -0.12683 96 103 -0.11661 98 102 0.27110 98 103 0.23096 98 105 -0.10858 99 102 -0.19879 99 103 -0.10894 99 105 -0.16124 100 102 -0.10901 100 103 -0.12316 100 104 0.14141 100 105 0.41137 7 Singlet-A 5.2472 236.29 0.0071 0.000 99 102 -0.22424 100 102 -0.36828 100 103 0.52843 8 Singlet-A 5.3848 230.25 0.0055 0.000 98 102 0.18615 99 102 0.56038 100 103 0.28587 100 105 0.12228 9 Singlet-A 5.4032 229.46 0.0019 0.000 101 106 0.58446 101 107 -0.34202 101 108 0.12580 10 Singlet-A 5.4680 226.75 0.0459 0.000 96 104 -0.11305 97 102 -0.24512 97 103 0.13451 98 102 -0.11547 99 102 -0.11293 99 103 0.27303 99 104 0.20816 100 104 0.45897 101 104 0.11020 PT45558.700S Tue Oct 8 06:40:17 2024 -101.55893 -19.18519 -19.17592 -19.16443 -19.11442 -14.40406 -14.40244 -14.33287 -10.33858 -10.25975 -10.24034 -10.23439 -10.23072 -10.22859 -10.21899 -10.21556 -10.21371 -10.19680 -10.19192 -10.19098 -10.18983 -10.18659 -10.18643 -10.18402 -10.18367 -10.18320 -10.17175 -9.47349 -7.23791 -7.22843 -7.22811 -1.13880 -1.09413 -1.08675 -1.05155 -1.03145 -0.91162 -0.90281 -0.87130 -0.86051 -0.82491 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69020 -0.64538 -0.64028 -0.63076 -0.61215 -0.59948 -0.58092 -0.56930 -0.55887 -0.55820 -0.53975 -0.51961 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48076 -0.47011 -0.46005 -0.45593 -0.45405 -0.44880 -0.44718 -0.43926 -0.43805 -0.43627 -0.43392 -0.41392 -0.41263 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0.26157 0.26605 0.26704 0.27053 0.27309 0.27889 0.28010 0.28551 0.28842 0.29000 0.29177 0.29397 0.29936 0.30260 0.30574 0.31055 0.31277 0.31550 0.31981 0.32062 0.32389 0.32639 0.33206 0.33421 0.34096 0.34149 0.34234 0.34727 0.34969 0.35281 0.35755 0.36051 0.36440 0.36535 0.36755 0.37387 0.37843 0.38199 0.38657 0.39193 0.39551 0.40251 0.40746 0.41060 0.41983 0.42202 0.43236 0.43572 0.44073 0.44684 0.44967 0.45529 0.46165 0.46817 0.47601 0.48770 0.49040 0.49601 0.49756 0.50623 0.50825 0.51098 0.51442 0.51857 0.52826 0.53273 0.53970 0.54413 0.54774 0.54842 0.55392 0.55700 0.56294 0.56964 0.57432 0.57703 0.57789 0.58327 0.58775 0.59684 0.60186 0.60532 0.61494 0.61957 0.62805 0.63124 0.63728 0.63824 0.64543 0.64827 0.65519 0.66634 0.66819 0.67297 0.67551 0.68697 0.68818 0.69160 0.69402 0.69625 0.70448 0.70844 0.71463 0.71756 0.72100 0.72444 0.72888 0.73556 0.73808 0.74295 0.74636 0.74854 0.75732 0.76144 0.76588 0.76920 0.77173 0.77592 0.78149 0.79185 0.79484 0.80481 0.80797 0.81676 0.82187 0.82778 0.83436 0.83736 0.84385 0.84519 0.85554 0.86089 0.86242 0.86816 0.87425 0.87613 0.88594 0.88727 0.89467 0.89843 0.91058 0.91469 0.91931 0.93334 0.93694 0.94140 0.94238 0.94929 0.95766 0.96326 0.97005 0.98351 0.98996 0.99846 1.00538 1.01051 1.01518 1.02293 1.02956 1.03496 1.03647 1.04707 1.05202 1.05591 1.06157 1.06591 1.07332 1.07813 1.09023 1.09381 1.09857 1.11142 1.11514 1.11847 1.12549 1.13677 1.14194 1.15029 1.15055 1.16606 1.17480 1.18476 1.19752 1.20112 1.20289 1.21906 1.22468 1.23273 1.24716 1.24938 1.25981 1.27437 1.29173 1.30106 1.30855 1.31958 1.32577 1.33191 1.33886 1.35274 1.36456 1.37337 1.38821 1.39424 1.40383 1.41571 1.42631 1.44510 1.45897 1.47667 1.48668 1.48984 1.49668 1.50110 1.51084 1.51585 1.51732 1.52655 1.52798 1.53816 1.54627 1.55079 1.55909 1.56261 1.57311 1.58108 1.58548 1.59135 1.59996 1.60370 1.61084 1.61463 1.61725 1.62361 1.63736 1.64103 1.64313 1.65089 1.65949 1.66729 1.66977 1.67733 1.69484 1.70354 1.70900 1.71886 1.72792 1.73224 1.73977 1.74946 1.75537 1.75865 1.76950 1.77417 1.78127 1.79121 1.79579 1.80031 1.80346 1.81111 1.82672 1.83268 1.84119 1.84460 1.85366 1.86054 1.87247 1.88867 1.89350 1.90039 1.91109 1.91557 1.92338 1.92763 1.93039 1.93710 1.93851 1.94727 1.95649 1.96166 1.97173 1.97613 1.98552 1.99054 1.99188 1.99705 2.00975 2.01857 2.03793 2.04401 2.05071 2.05725 2.06545 2.06850 2.08801 2.09093 2.09683 2.10879 2.11245 2.12904 2.13958 2.14380 2.17088 2.17899 2.19514 2.21405 2.21458 2.22660 2.24753 2.25548 2.25922 2.27225 2.27705 2.28886 2.29287 2.30658 2.32099 2.34157 2.38785 2.38916 2.39583 2.40179 2.42173 2.43021 2.44424 2.44784 2.46358 2.46910 2.47853 2.49832 2.51418 2.53443 2.53906 2.54390 2.55042 2.55158 2.55838 2.56128 2.56513 2.57597 2.60768 2.61105 2.63113 2.63632 2.64932 2.66109 2.66646 2.67847 2.68533 2.69224 2.70123 2.70594 2.71461 2.71988 2.72795 2.74115 2.74468 2.75066 2.75475 2.76311 2.76540 2.77323 2.78844 2.79385 2.80448 2.80839 2.81616 2.82079 2.82440 2.83591 2.83868 2.84980 2.85914 2.87209 2.87353 2.87907 2.88922 2.89046 2.89336 2.90894 2.91973 2.92469 2.93555 2.94099 2.94755 2.95947 2.97277 2.97806 2.98230 3.00004 3.02075 3.05497 3.06120 3.07141 3.07518 3.09608 3.10332 3.11346 3.14069 3.14718 3.15824 3.17130 3.17975 3.19700 3.20208 3.21684 3.22586 3.24032 3.25790 3.26245 3.31563 3.33039 3.36005 3.36700 3.37072 3.37945 3.39837 3.41296 3.43614 3.45333 3.48907 3.51041 3.52386 3.54190 3.57038 3.58635 3.59529 3.62483 3.64279 3.71409 3.74789 3.76998 3.79962 3.81414 3.82188 3.83681 3.87416 3.90663 3.91398 3.94899 3.96072 3.97808 4.00062 4.03347 4.04116 4.05722 4.08273 4.10081 4.10843 4.13674 4.15464 4.17232 4.18290 4.18728 4.19225 4.23763 4.30078 4.34015 4.58630 4.68696 4.84584 4.85019 4.96238 5.12061 5.14618 5.15468 5.16836 5.17352 5.26725 5.33854 5.41925 5.46340 5.46663 5.60911 5.83725 5.87586 5.91135 9.77777 23.58827 23.63963 23.80339 23.87290 23.89593 23.92625 23.93790 23.95681 23.96472 23.96795 23.97853 23.98382 24.04084 24.06842 24.08765 24.10036 24.17569 24.18372 24.18993 25.83907 26.12030 26.61824 35.55030 35.58015 35.63177 49.94316 49.95111 49.97790 50.05275 215.76974 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 0.362095 -0.088288 -0.016045 -0.020405 -0.351895 -0.081226 0.299634 0.034554 0.336370 -0.555053 -0.645715 0.160456 0.254152 -0.237046 0.222972 -0.363561 -0.256955 0.058276 -0.363142 -0.236720 -0.467082 -0.256732 -0.595183 -0.841505 0.771627 -0.278470 -0.196639 0.215442 0.205470 0.165366 0.175628 0.172138 0.172796 0.188947 0.172534 0.174925 0.197086 0.187607 0.186488 0.186189 0.188453 0.196386 0.190045 0.182328 0.193695 -0.00000 -1.2627 -2.6051 0.5480 2.9464 -150.6827 -148.2531 -163.4574 18.7928 19.0432 4.3766 3.4484 5.8780 -9.3263 18.7928 19.0432 4.3766 -231.1593 -46.4526 -8.6813 1.3457 22.1164 17.9358 13.0148 -8.7813 25.6394 38.5942 -10855.1484 -2365.8699 -1259.9799 330.0154 249.7929 78.1285 107.1529 105.7700 -21.7390 -2237.1064 -2093.0706 -555.7309 -60.7584 3.2367 -24.6149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5442232 RMSD=5.884e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.243040597 -0.6887249931 -1.144060604 0 2.5773914532 -1.7160440257 0.8473150834 0 0.9050628415 0.8118815708 -1.7983154885 0 -0.5893310536 1.5964247828 0.130085752 0 1.1585244441 1.8424538211 1.5625213771 0 -0.8431265349 -1.5433410265 1.2142121778 0 1.4987615449 1.195784031 -0.5900919082 0 0.2598334364 -1.6354576692 0.4070512668 0 3.6219849136 -0.0366867745 -0.5593245599 0 2.9274292197 1.183192896 -0.546650027 0 2.9079487488 -1.3631685433 -0.5322736678 0 5.0183872974 0.0017747559 -0.5613298885 0 3.6077828791 2.399231205 -0.5275670256 0 1.2843105749 -1.6323446356 1.2427856929 0 -2.1279836441 -1.3724508185 0.6473919425 0 5.7062978475 1.2147057963 -0.5353166419 0 5.0009006052 2.4163871095 -0.512027627 0 -0.4909706129 -1.4882639151 2.5331225693 0 0.8798988865 -1.5547325383 2.5974853131 0 -3.2711580783 -1.5544574864 1.4310962974 0 -2.2532448456 -0.9968928715 -0.6931084005 0 0.7081014598 1.5694680315 0.454561284 0 -4.5323949845 -1.3399534464 0.8851599499 0 -3.5137398465 -0.7936688821 -1.2446618775 0 -4.6413337801 -0.9605853559 -0.4483976062 0 0.8093720904 1.9310190918 -2.7098644996 0 -1.5067523171 1.9316498876 1.1986395151 0 2.0048589828 -1.3571819982 -1.1367355547 0 3.5680367912 -2.1540886971 -0.8851682698 0 5.5691402865 -0.9324062696 -0.576492723 0 3.0381720192 3.3208194331 -0.5234316576 0 6.7901795339 1.2196156766 -0.5336057483 0 5.5290131005 3.3624528784 -0.4940410783 0 -1.2224012617 -1.3807061173 3.3166899387 0 1.5060106568 -1.5238114026 3.4735493986 0 -3.1926319839 -1.8659639721 2.4641098722 0 -1.3701955939 -0.8398661628 -1.2949296158 0 -5.4161607268 -1.4775875686 1.4946129605 0 -3.609286977 -0.4961546382 -2.28099884 0 0.1911560546 2.719911375 -2.2760229538 0 1.8036777391 2.3109858347 -2.9562523627 0 0.3331675262 1.5239578277 -3.6018014737 0 -1.3585555421 2.9669913601 1.5079209893 0 -1.3675502208 1.2610617635 2.0459064363 0 -2.497573378 1.7995150533 0.7708850195 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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 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:-6.243,-.6887,-1.1441;2.5774,-1.716,.8473;.9051,.8119,-1.7983;-.5893,1.5964,.1301;1.1585,1.8425,1.5625;-.8431,-1.5433,1.2142;1.4988,1.1958,-.5901;.2598,-1.6355,.4071;3.622,-.0367,-.5593;2.9274,1.1832,-.5466;2.9079,-1.3632,-.5323;5.0184,.0018,-.5613;3.6078,2.3992,-.5276;1.2843,-1.6323,1.2428;-2.128,-1.3725,.6474;5.7063,1.2147,-.5353;5.0009,2.4164,-.512;-.491,-1.4883,2.5331;.8799,-1.5547,2.5975;-3.2712,-1.5545,1.4311;-2.2532,-.9969,-.6931;.7081,1.5695,.4546;-4.5324,-1.34,.8852;-3.5137,-.7937,-1.2447;-4.6413,-.9606,-.4484;.8094,1.931,-2.7099;-1.5068,1.9317,1.1986;2.0049,-1.3572,-1.1367;3.568,-2.1541,-.8852;5.5691,-.9324,-.5765;3.0382,3.3208,-.5234;6.7902,1.2196,-.5336;5.529,3.3625,-.494;-1.2224,-1.3807,3.3167;1.506,-1.5238,3.4735;-3.1926,-1.866,2.4641;-1.3702,-.8399,-1.2949;-5.4162,-1.4776,1.4946;-3.6093,-.4962,-2.281;.1912,2.7199,-2.276;1.8037,2.311,-2.9563;.3332,1.524,-3.6018;-1.3586,2.967,1.5079;-1.3676,1.2611,2.0459;-2.4976,1.7995,.7709; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 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 2701.8208739665 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 -0.0562122872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100603 0.000000 7.333161 4.023239 0.000000 6.229750 4.638426 2.562704 0.000000 8.277416 3.897129 3.524421 2.273192 0.000000 5.954065 3.444471 4.204588 3.331347 3.948611 0.000000 7.987099 3.421743 1.399880 2.244838 2.273255 4.030231 0.000000 6.752009 2.360382 3.356998 3.353037 3.773410 1.369859 3.247332 0.000000 9.903827 2.426943 3.104325 4.569193 3.755268 5.035142 2.455200 3.846299 0.000000 9.378619 3.235930 2.407178 3.605043 2.830592 4.975109 1.429383 3.996299 1.403807 0.000000 9.196182 1.461867 3.216404 4.629134 4.210067 4.141647 2.921881 2.822939 1.506696 2.546477 0.000000 11.297616 3.300552 4.371023 5.870900 4.774661 6.316429 3.716753 5.124659 1.396933 2.401681 2.513536 0.000000 10.341869 4.459540 3.382185 4.323514 3.267620 6.195826 2.429026 5.325504 2.436166 1.393555 3.826936 2.781859 0.000000 7.952891 1.354792 3.919996 3.895329 3.491744 2.129490 3.376943 1.322125 3.355361 3.718759 2.420639 4.457410 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5.904080 1.788772 0.000000 4.887421 6.174161 4.376545 2.023180 3.741067 3.756118 4.264674 4.419808 6.526108 5.616619 6.396910 7.841960 6.270647 5.128645 3.195812 8.327765 7.632399 4.235732 5.098506 3.504774 3.165892 3.229448 3.742969 3.437968 3.701420 4.802999 1.087272 5.820279 7.427323 8.622685 5.885074 9.396826 8.274594 4.268606 5.863240 4.097054 3.536227 4.447621 3.977437 4.166539 5.714361 5.216264 1.789856 1.786775 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:6.2365,-1.3661,-.5412;-2.1197,2.2249,-.8562;-1.0812,-1.6616,-.9128;.2623,-1.1742,1.2143;-1.4623,-.0824,2.2149;1.1963,1.7647,-.046;-1.7123,-1.0176,.158;.1177,1.4731,-.8384;-3.528,.2489,-.9036;-3.1049,-.7349,.004;-2.5509,1.0952,-1.6778;-4.901,.4587,-1.0531;-4.0247,-1.4767,.7427;-.8636,2.2115,-.3487;2.4023,1.0392,-.1896;-5.8273,-.2748,-.3123;-5.3896,-1.2403,.5924;.8732,2.6779,.9175;-.4512,3.0034,.7502;3.5772,1.5044,.4082;2.4127,-.1582,-.9106;-.9921,-.7136,1.2738;4.7514,.7658,.306;3.5885,-.8924,-1.0245;4.7453,-.4269,-.4094;-1.2452,-3.0963,-.8269;1.1151,-.8481,2.3379;-1.6845,.5276,-2.0063;-3.0388,1.5357,-2.5459;-5.2435,1.2117,-1.7545;-3.6613,-2.2313,1.43;-6.8877,-.0919,-.4425;-6.1039,-1.8155,1.1696;1.5849,3.006,1.6567;-1.048,3.681,1.3376;3.5914,2.4399,.9513;1.5018,-.5269,-1.3588;5.6592,1.1256,.7728;3.5938,-1.8231,-1.5772;-.7958,-3.4734,.0943;-2.3029,-3.3652,-.879;-.7163,-3.4896,-1.695;.7605,-1.355,3.2361;1.1407,.2292,2.4978;2.1007,-1.2123,2.0584; 0.3874457 0.1051292 0.0954489 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= 1.02D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.88D-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= 1343 1343 1343 1343 1343 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54957670706 -1660.63311575584 -0.083539048782 -1660.63311919038 -0.000003434542 -1660.63354254256 -0.000423352177 -1660.63358884690 -0.000046304337 -1660.63359414174 -0.000005294837 -1660.63359456975 -0.000000428017 -1660.63359460866 -0.000000038907 -1660.63359461298 -0.000000004316 -1660.63359461302 -0.000000000046 -1660.63359461310 -0.000000000074 -1660.63359461312 -0.000000000027 -1660.63359461 12 1.654179544478e+03 -9.299505485906e+03 3.282911613116e+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 -0.323776 -0.719574 -0.472446 -0.353246 -0.825804 -0.517590 0.162450 -0.494064 0.453679 -0.169301 -0.291548 -0.278184 0.180365 0.608812 0.400301 -0.335510 -0.225362 0.220072 -0.463580 -0.233064 -0.201773 0.907605 -0.566577 -0.501026 1.124778 -0.137155 -0.149359 0.222600 0.157267 0.154707 0.165727 0.159943 0.160117 0.210813 0.192214 0.161748 0.216875 0.166611 0.165797 0.175162 0.186887 0.165822 0.163282 0.190000 0.185304 -0.00000 -1.2852 -2.4916 0.3602 2.8265 -151.3264 -147.9562 -163.2847 18.3546 18.8113 4.2130 2.8627 6.2329 -9.0956 18.3546 18.8113 4.2130 -229.5600 -44.4651 -9.6030 0.7683 23.8227 17.2780 13.1652 -8.5463 24.7865 37.4599 -10887.7953 -2364.1731 -1260.8055 329.9488 245.5975 73.0761 102.5926 103.0799 -21.1176 -2235.7117 -2089.6220 -556.2479 -60.9081 3.7643 -24.5943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON23 APULGAR 2024-10-08T00:00:00.000 0 Single Point pyraclostrobin CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6335946 RMSD=3.801e-09 Dipole=0.3090093,0.9025506,-0.5714611 Quadrupole=0.7704877,-3.3152348,2.5447472,1.3947097,-17.8358244,-9.9199215 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.243040597 -0.6887249931 -1.144060604 0 2.5773914532 -1.7160440257 0.8473150834 0 0.9050628415 0.8118815708 -1.7983154885 0 -0.5893310536 1.5964247828 0.130085752 0 1.1585244441 1.8424538211 1.5625213771 0 -0.8431265349 -1.5433410265 1.2142121778 0 1.4987615449 1.195784031 -0.5900919082 0 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-0.5234316576 0 6.7901795339 1.2196156766 -0.5336057483 0 5.5290131005 3.3624528784 -0.4940410783 0 -1.2224012617 -1.3807061173 3.3166899387 0 1.5060106568 -1.5238114026 3.4735493986 0 -3.1926319839 -1.8659639721 2.4641098722 0 -1.3701955939 -0.8398661628 -1.2949296158 0 -5.4161607268 -1.4775875686 1.4946129605 0 -3.609286977 -0.4961546382 -2.28099884 0 0.1911560546 2.719911375 -2.2760229538 0 1.8036777391 2.3109858347 -2.9562523627 0 0.3331675262 1.5239578277 -3.6018014737 0 -1.3585555421 2.9669913601 1.5079209893 0 -1.3675502208 1.2610617635 2.0459064363 0 -2.497573378 1.7995150533 0.7708850195