Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF125 gas 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 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:-5.7992,-.9365,-2.3711;1.534,-.5128,2.8094;1.447,.9266,-2.1832;3.298,-.7434,-2.5666;4.3197,-.2185,-.6323;-1.7308,-.6048,1.8832;2.2896,.648,-1.1385;-.428,-.5862,1.5554;2.2532,1.1863,1.2407;2.2767,1.6001,-.0887;2.2771,-.2695,1.6237;2.2356,2.1629,2.2334;2.2437,2.9532,-.4131;.2074,-.5354,2.6997;-2.703,-.6841,.8798;2.206,3.5085,1.9157;2.2025,3.9058,.5864;-1.9145,-.5762,3.2225;-.6775,-.525,3.8003;-3.9545,-.1088,1.0615;-2.4135,-1.3426,-.31;3.3981,-.1153,-1.4013;-4.9139,-.1994,.0673;-3.3645,-1.4173,-1.3113;-4.6133,-.8461,-1.12;.1919,.3014,-1.976;4.39,-1.5835,-2.9079;1.9104,-.8951,.8078;3.2964,-.5805,1.8508;2.2282,1.8618,3.2725;2.2469,3.254,-1.4518;2.1838,4.2477,2.7053;2.1784,4.9561,.3284;-2.8949,-.6211,3.6665;-.4347,-.4972,4.848;-4.1826,.4388,1.9663;-1.4424,-1.7965,-.4447;-5.8851,.253,.2099;-3.1373,-1.9298,-2.2358;.2791,-.7875,-2.0168;-.2514,.5883,-1.0203;-.4489,.6404,-2.788;4.1431,-2.0083,-3.8772;4.5263,-2.3871,-2.1836;5.3221,-1.0237,-2.9855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500026/Gau-1926615.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500026/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF125 gas 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 1.7262 1.4203 1.3314 1.3707 1.4175 1.3275 1.4195 1.2047 1.3435 1.3994 1.3522 1.4173 1.3713 1.3098 1.3925 1.5056 1.3927 1.3919 1.0915 1.0897 1.3828 1.0819 1.3813 1.0814 1.4122 1.3893 1.3904 1.3875 1.0819 1.0818 1.3662 1.0772 1.0759 1.3846 1.0819 1.3829 1.0804 1.385 1.0809 1.3865 1.0812 1.0932 1.0919 1.0885 1.0867 1.0904 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 117.0894 110.0705 115.6631 119.9714 111.9035 128.1005 114.9886 117.6395 121.5493 104.9408 122.0016 118.1854 119.7989 120.5108 118.7272 120.7291 111.6977 110.4952 105.4597 111.0202 110.1107 107.8428 121.2571 119.3052 119.4298 120.1653 119.614 120.2203 123.7833 124.0522 112.1598 120.5673 119.7192 119.7134 119.9194 119.8459 120.2346 119.7161 119.8482 120.4324 107.2583 122.0729 130.6415 103.7351 128.1544 128.1055 120.2027 120.5896 119.1839 120.1301 119.5251 120.3447 125.2733 111.7537 122.9362 119.7224 120.0312 120.2315 119.8168 120.0131 120.1664 119.7801 119.8155 120.404 111.3004 111.8138 105.9519 109.0738 109.2324 109.3932 105.723 111.875 111.7746 109.4449 109.3641 108.5973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76.8144 -47.3015 -163.5823 12.6081 -168.244 -92.3525 114.05 -66.5884 55.6777 174.7813 -0.7649 -178.6049 -179.9187 61.0229 -61.0123 -178.7986 -0.4592 -149.9469 29.9651 32.0111 -148.077 0.5265 -177.7589 178.6984 0.4131 136.155 -41.7727 -71.3778 110.6945 -15.9471 166.154 -167.7206 14.3805 179.4559 0.2182 1.6375 179.5234 -179.7318 -1.8459 -146.9952 -23.1746 96.1835 34.3957 158.2162 -82.4256 1.6983 -179.3362 -179.6398 -0.6744 178.6599 -1.1109 0.7368 -179.0339 -0.4288 179.4512 -179.393 0.487 0.5746 179.9124 -179.6561 -0.3183 -179.1479 0.0819 0.0874 179.3172 -179.5689 2.219 0.5192 -177.693 -179.513 0.6342 0.3997 -179.4531 -0.7284 179.9377 179.392 0.0581 -0.3562 -179.5866 177.7289 -1.5014 -1.1295 -179.726 177.1078 -1.4888 -0.7006 179.9948 179.1509 -0.1537 -178.9569 0.8284 -0.3632 179.4221 179.8711 0.0859 -0.8254 179.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2610.9861240731 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= 1.16D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 5.67D-07 NBFU= 708 Berny optimization. local minimum Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00648 0.01008 0.01442 0.01486 0.01531 0.01611 0.01757 0.01881 0.02053 0.02090 0.02108 0.02190 0.02228 0.02238 0.02248 0.02263 0.02263 0.02272 0.02281 0.02282 0.02285 0.02288 0.02290 0.02295 0.02301 0.02309 0.02343 0.02454 0.02561 0.02626 0.02848 0.03060 0.03918 0.04377 0.07046 0.07602 0.09745 0.10257 0.10357 0.10749 0.10885 0.11630 0.14532 0.14764 0.15698 0.15966 0.15991 0.15993 0.15996 0.15998 0.15999 0.16000 0.16001 0.16016 0.16033 0.16043 0.16083 0.16138 0.16724 0.21727 0.22023 0.22119 0.22437 0.22653 0.23060 0.23340 0.23481 0.24283 0.24430 0.24535 0.24728 0.24838 0.24993 0.25000 0.25096 0.25500 0.25651 0.26714 0.26991 0.31089 0.31577 0.34089 0.34393 0.34555 0.34732 0.34788 0.34900 0.35002 0.35089 0.35266 0.35758 0.35772 0.35783 0.35802 0.35846 0.35884 0.35895 0.36001 0.36314 0.36516 0.37186 0.40130 0.41495 0.41904 0.43202 0.43312 0.43509 0.43687 0.44070 0.46038 0.46077 0.47210 0.47603 0.47692 0.47911 0.48161 0.48271 0.48602 0.48760 0.50305 0.51289 0.52905 0.55136 0.59442 0.59832 0.62230 0.68231 1.02747 -9.56466941e-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 3.32224 2.72871 2.54193 2.64481 2.71605 2.54288 2.72013 2.29301 2.58567 2.66743 2.57962 2.69907 2.60622 2.50183 2.64501 2.85555 2.64263 2.64128 2.05917 2.05808 2.62670 2.04739 2.62412 2.04515 2.68052 2.63998 2.64072 2.63685 2.04846 2.04830 2.59588 2.03620 2.03433 2.62944 2.04630 2.62623 2.04283 2.62918 2.04514 2.63131 2.04553 2.06719 2.06365 2.06026 2.05594 2.06242 2.06166 2.03416 1.91314 2.00134 2.09700 1.94772 2.23794 2.00543 2.05584 2.14476 1.82325 2.13064 2.06341 2.08913 2.10507 2.06887 2.10851 1.94536 1.91406 1.83404 1.94094 1.93266 1.89324 2.11625 2.06821 2.09831 2.09514 2.07426 2.11369 2.15734 2.16314 1.96268 2.10196 2.08895 2.09227 2.09158 2.09302 2.09858 2.09106 2.09064 2.10145 1.87477 2.12204 2.28590 1.81634 2.22689 2.23987 2.09646 2.09978 2.08665 2.09597 2.07963 2.10758 2.18111 1.94901 2.15201 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-0.00003 -0.00010 0.00000 -0.00001 -0.00007 -0.00004 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00006 0.00003 0.00002 0.00001 -0.00000 0.00002 -0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.32223 2.72864 2.54195 2.64479 2.71605 2.54290 2.72011 2.29301 2.58566 2.66742 2.57960 2.69909 2.60618 2.50182 2.64497 2.85556 2.64265 2.64129 2.05917 2.05809 2.62668 2.04739 2.62411 2.04515 2.68052 2.63997 2.64072 2.63687 2.04846 2.04830 2.59589 2.03621 2.03432 2.62945 2.04630 2.62623 2.04283 2.62917 2.04514 2.63131 2.04552 2.06719 2.06365 2.06026 2.05594 2.06242 2.06166 2.03413 1.91315 2.00135 2.09698 1.94770 2.23797 2.00542 2.05589 2.14476 1.82328 2.13062 2.06341 2.08914 2.10504 2.06888 2.10852 1.94536 1.91407 1.83410 1.94090 1.93267 1.89321 2.11623 2.06822 2.09831 2.09513 2.07427 2.11370 2.15733 2.16318 1.96265 2.10196 2.08896 2.09227 2.09159 2.09303 2.09856 2.09107 2.09065 2.10144 1.87477 2.12202 2.28592 1.81634 2.22687 2.23988 2.09647 2.09975 2.08666 2.09597 2.07964 2.10758 2.18110 1.94904 2.15200 2.08561 2.10115 2.09620 2.08695 2.10117 2.09500 2.08712 2.08714 2.10892 1.92087 1.93260 1.83779 1.92043 1.92149 1.92928 1.83559 1.93051 1.93034 1.93175 1.92999 1.90517 1.33613 -0.82093 -2.85272 0.20339 -2.94714 -1.68021 1.86055 -1.18241 0.94474 3.03043 -0.01713 -3.11068 -3.12832 1.06863 -1.04426 -3.11561 -0.00641 -2.61929 0.51840 0.56064 -2.58486 0.00747 -3.10459 3.11341 0.00135 2.43130 -0.66940 -1.13211 2.05037 -0.28688 2.90182 -2.99526 0.19344 3.13654 0.00296 0.01564 3.11541 -3.12922 -0.02945 -2.52780 -0.38606 1.72024 0.61710 2.75884 -1.41805 0.02748 3.13799 -3.11729 -0.00678 3.11169 -0.01602 0.01107 -3.11664 -0.00701 3.13036 -3.11699 0.02038 0.01009 -3.14056 3.13748 -0.01317 -3.13217 -0.00413 0.00137 3.12942 -3.12910 0.03889 0.01640 -3.09880 -3.13839 0.00573 -0.00067 -3.13974 -0.01213 3.13858 3.13371 0.00123 -0.00517 -3.13307 3.10310 -0.02481 -0.01969 -3.13802 3.09570 -0.02262 -0.01153 -3.14045 3.12750 -0.00143 -3.12930 0.00742 -0.01091 3.12582 -3.13827 0.00820 -0.00929 3.13717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001358 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.925156e-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 1.7581 1.444 1.3451 1.3996 1.4373 1.3456 1.4394 1.2134 1.3683 1.4115 1.3651 1.4283 1.3792 1.3239 1.3997 1.5111 1.3984 1.3977 1.0897 1.0891 1.39 1.0834 1.3886 1.0822 1.4185 1.397 1.3974 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3914 1.0829 1.3897 1.081 1.3913 1.0822 1.3924 1.0824 1.0939 1.092 1.0902 1.088 1.0914 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 116.5486 109.6148 114.6682 120.149 111.596 128.2243 114.9025 117.7911 122.8856 104.4645 122.0766 118.2247 119.6985 120.6118 118.5375 120.8085 111.4608 109.6674 105.0827 111.2078 110.7335 108.4745 121.2522 118.4997 120.224 120.0429 118.8464 121.1058 123.6062 123.939 112.4531 120.4337 119.6878 119.8782 119.8388 119.9211 120.2397 119.8092 119.7847 120.4041 107.4164 121.5841 130.9726 104.0684 127.5914 128.335 120.1185 120.3083 119.5561 120.0903 119.1543 120.7553 124.9683 111.6702 123.3012 119.4972 120.3862 120.1031 119.5734 120.3882 120.0344 119.5834 119.5844 120.8316 110.0572 110.7298 105.297 110.0324 110.0943 110.5396 105.1709 110.6101 110.5998 110.6818 110.5808 109.1584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 76.5655 -47.0273 -163.4404 11.6424 -168.8685 -96.2684 106.6081 -67.7535 54.1229 173.6236 -0.9863 -178.231 -179.2485 61.2185 -59.841 -178.5111 -0.3672 -150.0868 29.6909 32.1101 -148.1121 0.4289 -177.8787 178.3858 0.0782 139.3147 -38.3423 -64.8606 117.4824 -16.4464 166.255 -171.619 11.0824 179.7103 0.1689 0.8919 178.4952 -179.2937 -1.6904 -144.8316 -22.1176 98.5678 35.3567 158.0707 -81.2439 1.5768 179.7945 -178.6043 -0.3865 178.2886 -0.9173 0.6364 -178.5694 -0.401 179.3556 -178.5883 1.1683 0.5785 -179.9409 179.7661 -0.7533 -179.4597 -0.2388 0.0799 179.3008 -179.2837 2.2292 0.9391 -177.5481 -179.8171 0.3305 -0.0381 -179.8905 -0.6966 179.8261 179.5475 0.0702 -0.2974 -179.5103 177.7931 -1.4198 -1.1279 -179.7949 177.3706 -1.2963 -0.6605 -179.9343 179.1895 -0.0843 -179.2957 0.4255 -0.625 179.0962 -179.8094 0.4694 -0.533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499748253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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4.033503 3.172052 4.314045 5.152621 3.747320 4.837399 4.189413 5.530183 4.926170 5.734096 5.978415 5.166397 3.471319 3.262187 5.517276 3.958280 4.983684 0.000000 10.066889 6.386673 3.987107 1.439428 2.660467 7.658914 3.568684 6.465377 5.425037 4.803643 5.088303 6.744791 5.729222 6.937048 7.904411 7.433747 6.994283 8.688422 8.332081 9.192998 7.068021 2.345103 9.700617 7.707059 9.023079 4.623455 0.000000 8.428552 2.081237 3.610001 3.574623 2.758108 3.831326 2.529302 2.473897 2.159185 2.687239 1.089666 3.398110 4.066435 2.575831 4.657646 4.564979 4.830933 4.554258 3.983974 5.969305 4.529831 2.690875 6.956430 5.761478 6.858559 3.595136 4.394415 0.000000 10.129844 2.022278 4.775723 4.424148 2.651834 5.067327 3.433308 3.752447 2.152848 3.126238 1.089091 2.973506 4.368568 3.225175 6.129966 4.255207 4.823502 5.425373 4.456412 7.366517 6.204008 3.278642 8.476288 7.481203 8.516634 5.127495 4.941273 1.767939 0.000000 10.305799 2.519224 5.641375 6.490803 4.888109 4.915855 4.590667 4.020780 2.138988 3.379142 2.688319 1.083433 3.860627 3.214164 6.102018 2.149894 3.394402 4.862571 3.848900 6.924746 6.732020 5.206174 8.170991 7.999673 8.637425 5.957745 7.389455 3.704296 3.003849 0.000000 9.064967 5.743997 2.524153 4.386349 4.248499 6.404000 2.620271 5.496813 3.402149 2.141133 4.686778 3.859322 1.082247 5.958185 6.662994 3.397835 2.156927 7.295297 7.081929 7.413268 6.555054 3.645433 8.017686 7.214389 7.916887 3.627611 5.642033 4.741465 5.208642 4.942541 0.000000 10.854422 4.824245 5.992398 7.421344 6.056312 6.308638 5.293799 5.618877 3.407866 3.866043 4.663155 2.147155 3.392747 5.195314 7.203637 1.083999 2.155368 6.379539 5.705547 7.734165 7.861289 6.173922 8.817666 8.917132 9.349072 6.541278 8.483587 5.504551 5.049049 2.476152 4.299012 0.000000 10.271660 6.058659 4.805922 6.605623 5.817686 6.942133 4.572058 6.212999 3.893721 3.394916 5.404375 3.395298 2.144411 6.295872 7.441861 2.157035 1.083915 7.449442 7.091509 7.948530 7.779399 5.589258 8.735456 8.565888 9.012544 5.613670 7.786846 5.894795 5.889602 4.294526 2.486233 2.489850 0.000000 6.756278 4.540741 7.460240 8.659968 8.320096 2.136639 7.163629 3.273333 6.002005 6.761008 5.612205 6.054766 7.451241 3.266924 2.809303 6.813786 7.471630 1.077513 2.233633 2.874083 4.092326 8.010681 4.169417 5.089788 5.111064 6.540773 9.685746 5.617695 6.490095 5.768192 8.175673 7.131915 8.224225 0.000000 9.073617 2.838383 7.462182 8.222987 7.193362 3.257546 6.683248 3.312486 4.833531 6.023302 4.246502 4.630775 6.849384 2.243654 4.606575 5.656933 6.689945 2.209156 1.076519 5.219171 5.623661 7.285497 6.598661 6.923435 7.331895 6.983485 9.065554 4.692189 4.809731 3.945658 7.802081 5.870633 7.564624 2.748177 0.000000 4.871091 5.900228 7.004358 8.703469 8.843435 2.673741 7.156890 3.946123 6.556980 6.868913 6.558470 6.700528 7.265945 4.586620 2.156632 7.107536 7.374884 2.799424 4.095467 1.082853 3.401917 8.235079 2.143628 3.872443 3.383493 5.912359 9.914262 6.380958 7.598165 6.763976 7.736291 7.484099 7.932851 2.390827 4.848024 0.000000 4.881971 4.639869 4.303398 5.093361 5.835683 2.638282 4.455723 2.562126 5.051438 5.015052 4.558272 6.053280 5.959274 3.796630 2.143173 6.856754 6.810976 3.914336 4.521510 3.392640 1.081018 5.068580 3.872331 2.153250 3.390438 3.030227 6.092697 3.722586 5.446316 6.408610 6.241692 7.727487 7.654504 4.532098 5.567618 4.288315 0.000000 2.864049 7.965720 7.730920 9.518448 10.187981 4.586401 8.277194 5.733173 8.311233 8.282394 8.370666 8.650870 8.562283 6.680447 3.399562 8.921886 8.872029 5.087613 6.416480 2.151924 3.873616 9.357102 1.082240 3.399323 2.148809 6.456974 10.739599 7.962382 9.433868 8.905017 8.754232 9.386653 9.302562 4.680681 7.242937 2.473117 4.954542 0.000000 2.863999 7.090800 5.371042 6.367290 7.711107 4.576801 6.071118 4.890604 7.171353 6.801751 6.915585 8.147886 7.455110 6.174960 3.398573 8.703707 8.380944 5.793506 6.712409 3.872541 2.150584 6.722536 3.398907 1.082446 2.149267 3.954166 7.346464 6.045055 7.807164 8.632800 7.429221 9.563112 9.033785 6.080909 7.761250 4.954811 2.490112 4.288883 0.000000 6.126739 5.167954 2.083464 2.880219 4.256563 4.514271 2.641392 3.777683 4.422154 3.736425 4.337836 5.672014 4.562873 4.881170 4.253828 6.250801 5.773867 5.823056 6.053729 5.372479 3.294329 3.169859 5.698146 3.788952 5.013127 1.093911 4.089280 3.420222 5.059421 6.376098 4.509487 7.283882 6.543130 6.638585 7.061668 6.208785 2.594729 6.706994 3.602291 0.000000 5.886802 4.449654 2.090316 3.978219 4.621260 3.467118 2.542396 2.842659 3.530132 2.942268 3.839422 4.510579 3.550515 3.965701 3.318425 4.933054 4.517593 4.729357 5.014500 4.293269 2.899683 3.674443 4.830584 3.632480 4.541071 1.092037 5.343820 3.253487 4.794342 5.236668 3.687535 5.886274 5.257325 5.530461 6.027535 4.947409 2.616728 5.767564 3.924876 1.790978 0.000000 5.593427 6.163075 2.020195 3.958214 5.319991 5.046029 3.227457 4.571467 4.976639 4.010008 5.373979 5.990634 4.292549 5.738290 4.524712 6.189411 5.430929 6.366311 6.773380 5.279438 3.730993 4.158228 5.372277 3.842713 4.714899 1.090242 5.297603 4.680211 6.202271 6.837145 3.950893 7.155146 5.955295 7.064510 7.802693 6.074685 3.524595 6.225271 3.729571 1.790185 1.793493 0.000000 9.927868 7.246936 4.379893 2.018727 3.717352 8.163435 4.273235 7.065266 6.326755 5.610085 5.996376 7.671656 6.462139 7.671094 8.241162 8.317070 7.784874 9.271654 9.041173 9.492958 7.258872 3.223421 9.858270 7.721133 9.045512 4.866761 1.087955 5.203215 5.934713 8.347064 6.245319 9.382968 8.527907 10.224015 9.831274 10.295191 6.305108 10.887713 7.217231 4.236368 5.717360 5.369177 0.000000 10.217227 5.956261 4.551324 2.090229 2.659359 7.421898 3.913937 6.214409 5.396422 5.047623 4.768978 6.718222 6.149722 6.566224 7.776887 7.580998 7.336206 8.358034 7.925221 9.123573 6.985693 2.650521 9.713632 7.733034 9.083171 5.004277 1.091384 4.060966 4.507131 7.221611 6.235990 8.607561 8.218899 9.356436 8.598640 9.820967 5.948412 10.778074 7.418063 4.346258 5.576780 5.798501 1.792616 0.000000 11.000410 6.824359 4.441116 2.089797 2.652344 8.410325 3.925264 7.158222 5.644628 4.992774 5.457156 6.863182 5.778058 7.516314 8.738399 7.455350 6.980650 9.386878 8.927400 10.013481 7.983317 2.640298 10.566814 8.656707 9.942019 5.323102 1.090984 4.943589 5.166532 7.527585 5.659091 8.467399 7.710110 10.414067 9.598627 10.680883 7.031160 11.590872 8.333089 4.948569 6.022841 5.979167 1.791194 1.778449 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:-6.0152,1.9542,.7205;1.6511,-2.3435,-1.5796;1.456,2.1829,1.1136;2.7367,3.1238,-.8852;4.0432,1.2761,-1.069;-1.646,-1.7812,-.8046;2.2899,1.3207,.3925;-.3681,-1.3142,-.95;2.6003,-1.1147,.3056;2.5722,.078,1.0376;2.3572,-1.1471,-1.1854;2.867,-2.3046,.9902;2.7699,.0737,2.4212;.3311,-2.3747,-1.323;-2.6856,-.8996,-.4381;3.067,-2.316,2.3657;3.0109,-1.1218,3.0853;-1.7302,-3.1127,-1.0935;-.4692,-3.5408,-1.4307;-3.7802,-1.3626,.2963;-2.6153,.4457,-.8094;3.119,1.8753,-.5599;-4.8085,-.4911,.6413;-3.6324,1.3219,-.4497;-4.726,.8471,.2697;.0993,2.0294,.6647;3.5358,3.7501,-1.9056;1.802,-.2687,-1.5135;3.3001,-1.1824,-1.7291;2.8865,-3.2309,.4286;2.7184,1.0114,2.959;3.262,-3.2522,2.876;3.1627,-1.1204,4.1585;-2.6704,-3.6383,-1.0638;-.1554,-4.528,-1.7239;-3.8228,-2.3945,.6217;-1.764,.791,-1.3791;-5.6568,-.8444,1.213;-3.5834,2.3647,-.7356;-.0009,2.399,-.36;-.209,.9831,.7167;-.4987,2.6386,1.3428;3.1063,4.7413,-2.0352;3.4838,3.1827,-2.8365;4.5769,3.8219,-1.5877; 0.2333638 0.1094779 0.0913271 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= 732 732 732 732 732 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= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 -8.18354746e-01 -2.81251168e-01 3.82011137e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 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 -0.010134550 -0.000890733 -0.010673020 0.007037098 -0.002184419 0.010389812 -0.005335598 0.008032873 -0.015749435 -0.007300415 -0.002619534 -0.010758384 0.012619705 -0.002311935 0.010353720 -0.011003884 -0.000175125 -0.002762955 0.005381304 -0.003787864 0.008836241 0.010826572 -0.000017407 -0.016515045 0.000877303 -0.001516253 0.001220189 -0.000591385 0.003155874 0.002977699 0.007318948 -0.001520502 -0.008781782 0.000269573 -0.000839668 0.005426866 0.000290009 0.002395776 -0.005247114 0.000407777 -0.000227008 0.009055344 -0.002412798 -0.000697722 -0.001856895 -0.000360592 0.003635933 0.004070313 -0.000274241 0.005232123 -0.001198589 -0.008802576 0.000226522 0.009972963 0.002939057 0.000301657 0.007928282 -0.002505292 0.003307555 0.004295028 0.004730707 -0.002631362 -0.002242475 -0.003088299 0.002722840 0.001711540 -0.004492219 0.002687316 0.001969571 0.002339851 -0.002709134 -0.004229110 0.004242615 0.000001701 0.004511360 -0.011928888 -0.004448353 0.000083855 0.008476881 -0.007973379 -0.004898115 -0.000386530 0.000277410 0.000200204 0.000534574 -0.000070082 0.000029020 -0.000389103 -0.001855840 0.000644840 -0.000314900 -0.001424526 -0.001407864 0.000008408 0.001120727 0.001198041 -0.000008481 0.001519878 -0.000416927 -0.000391987 0.000037025 -0.000445719 0.000725109 -0.000062689 0.000274290 0.000384667 0.000181280 0.000924920 0.000676678 0.000218835 0.000540822 -0.001131384 0.000410958 -0.000320213 -0.000217381 -0.000356395 -0.001132003 0.001976137 -0.001118261 -0.000041246 0.001056654 0.000618501 0.001476734 -0.000058473 0.000919575 -0.001604986 -0.001234371 -0.000053647 -0.001388742 -0.000994126 0.000226404 0.002400514 0.000237845 0.002261074 0.001178450 0.016515045 0.004705107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.52623221390 -1660.52623669237 -0.000004478462 -1660.52623660875 0.000000083615 -1660.52623676166 -0.000000152908 -1660.52623676699 -0.000000005331 -1660.52623676773 -0.000000000738 -1660.52623676766 0.000000000072 -1660.52623676783 -0.000000000173 -1660.52623676774 0.000000000089 -1660.52623677 9 1.654650419964e+03 -9.093917744810e+03 3.178711202331e+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) PT137473.300S Mon Oct 7 18:41:00 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 0.369777 -0.083119 0.259325 -0.095483 -0.273610 0.599638 -0.357046 -0.271088 0.233654 0.033169 -0.453996 0.039838 -0.090295 -0.144659 -1.069220 -0.420376 -0.189126 -0.032745 -0.166322 0.010042 0.505438 0.057360 -0.885588 -0.678906 0.899338 -0.349456 -0.124563 0.158875 0.210866 0.125978 0.137930 0.123259 0.126457 0.127700 0.127900 0.121546 0.143654 0.150582 0.149402 0.147677 0.190651 0.159495 0.153562 0.160563 0.161924 -0.00000 -101.56289 -19.17788 -19.17367 -19.16229 -19.10661 -14.40921 -14.40054 -14.33595 -10.32967 -10.26100 -10.25116 -10.24514 -10.23036 -10.23018 -10.22560 -10.22459 -10.21837 -10.20623 -10.20568 -10.20489 -10.20103 -10.19228 -10.18110 -10.18037 -10.17970 -10.17934 -10.17825 -9.47743 -7.24204 -7.23225 -7.23195 -1.13529 -1.09257 -1.09214 -1.05712 -1.02903 -0.91312 -0.90739 -0.87798 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65562 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55733 -0.54035 -0.52628 -0.51111 -0.50509 -0.50019 -0.49153 -0.48134 -0.47918 -0.47218 -0.46950 -0.46773 -0.45740 -0.45409 -0.45162 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41380 -0.41297 -0.40264 -0.39162 -0.38868 -0.38005 -0.37698 -0.37185 -0.36456 -0.35845 -0.34882 -0.34020 -0.32669 -0.31788 -0.31534 -0.30789 -0.29362 -0.28684 -0.28294 -0.28043 -0.26684 -0.25706 -0.23982 -0.22771 -0.04881 -0.04272 -0.02688 -0.02180 -0.00981 0.00056 0.00480 0.00594 0.00824 0.01138 0.01760 0.02168 0.02761 0.03087 0.03215 0.03305 0.03656 0.04091 0.04348 0.04801 0.04888 0.05196 0.05398 0.05877 0.06247 0.06579 0.06758 0.07202 0.07437 0.07886 0.08102 0.08401 0.08848 0.09210 0.09324 0.09615 0.10099 0.10653 0.10908 0.11199 0.11316 0.11664 0.11805 0.12365 0.12534 0.12815 0.12926 0.13078 0.13260 0.13863 0.14135 0.14171 0.14313 0.14869 0.14939 0.15132 0.15470 0.15661 0.15844 0.16259 0.16454 0.16752 0.16936 0.17609 0.17724 0.17844 0.18139 0.18231 0.18547 0.18736 0.19006 0.19106 0.19324 0.19526 0.19658 0.19998 0.20243 0.20579 0.20733 0.20932 0.21205 0.21312 0.21700 0.21849 0.21933 0.22007 0.22313 0.22535 0.22841 0.23176 0.23403 0.24138 0.24201 0.24233 0.24543 0.24758 0.25242 0.25399 0.25507 0.25930 0.26045 0.26304 0.27104 0.27355 0.27480 0.27608 0.28021 0.28327 0.28620 0.28714 0.28968 0.29254 0.29701 0.29811 0.30119 0.30670 0.31087 0.31361 0.31705 0.32271 0.32455 0.32553 0.33040 0.33486 0.33566 0.33844 0.34464 0.34589 0.35003 0.35185 0.35582 0.35818 0.36148 0.36567 0.37157 0.37210 0.37727 0.37874 0.38361 0.38687 0.38934 0.39613 0.40330 0.40439 0.41327 0.41825 0.42710 0.43008 0.44007 0.44078 0.44729 0.45030 0.45471 0.46123 0.46489 0.47038 0.47695 0.48465 0.48754 0.49151 0.49421 0.50341 0.50631 0.51694 0.51716 0.52127 0.52807 0.53249 0.54171 0.54376 0.55460 0.55529 0.56406 0.56928 0.57238 0.57609 0.58264 0.58526 0.59087 0.59491 0.59689 0.60598 0.61249 0.61355 0.61974 0.62925 0.63139 0.63212 0.63605 0.64356 0.64889 0.65764 0.66488 0.66961 0.67115 0.68000 0.68040 0.68246 0.68618 0.69324 0.69431 0.69987 0.70439 0.70996 0.71336 0.71741 0.72084 0.72120 0.72709 0.73006 0.73922 0.74015 0.74492 0.75011 0.75422 0.76315 0.76581 0.77148 0.77354 0.78062 0.78679 0.79342 0.79924 0.80847 0.81122 0.81696 0.82695 0.83065 0.83375 0.83951 0.84644 0.85275 0.85398 0.85977 0.86587 0.86783 0.87432 0.88248 0.89565 0.89770 0.90009 0.90740 0.91545 0.92151 0.92354 0.93549 0.94528 0.94945 0.95462 0.95992 0.96661 0.97503 0.98535 0.98878 0.99735 1.00024 1.01110 1.01798 1.02512 1.02909 1.03861 1.04023 1.04286 1.05155 1.05305 1.05811 1.06399 1.06864 1.07986 1.09278 1.09782 1.10453 1.10560 1.11471 1.11582 1.12071 1.13682 1.14148 1.14691 1.15395 1.16738 1.17261 1.19112 1.19846 1.20249 1.20831 1.21564 1.22669 1.23638 1.23868 1.24504 1.26444 1.26885 1.27403 1.28442 1.30514 1.31124 1.31728 1.33926 1.34341 1.34910 1.36049 1.38418 1.38541 1.40137 1.40483 1.42319 1.43961 1.44117 1.45428 1.46089 1.46907 1.47384 1.48677 1.49103 1.49755 1.49846 1.50693 1.51370 1.51972 1.52958 1.54239 1.54744 1.55379 1.55513 1.56324 1.57375 1.58213 1.58847 1.59105 1.59365 1.59866 1.60374 1.60718 1.61271 1.62003 1.62850 1.63357 1.65132 1.65652 1.66289 1.68336 1.68591 1.68818 1.69707 1.70267 1.70985 1.71228 1.71719 1.73306 1.74005 1.75445 1.75851 1.76792 1.77054 1.77413 1.78087 1.78601 1.79313 1.80554 1.80716 1.82710 1.84169 1.84484 1.85600 1.86054 1.86942 1.88444 1.89349 1.89532 1.90240 1.90607 1.91170 1.91480 1.92954 1.92990 1.93934 1.94880 1.95480 1.96018 1.96242 1.97140 1.97647 1.99284 2.00391 2.00907 2.01238 2.02491 2.02958 2.04205 2.04369 2.04870 2.05579 2.06015 2.06750 2.07478 2.08884 2.10903 2.10927 2.12270 2.12481 2.14186 2.14697 2.17730 2.18550 2.18846 2.19301 2.21482 2.22740 2.24834 2.25700 2.27053 2.27964 2.28446 2.30345 2.31482 2.33738 2.36018 2.38176 2.39666 2.40165 2.40729 2.40964 2.42494 2.42763 2.45428 2.46260 2.47595 2.48200 2.49239 2.50317 2.51427 2.53195 2.53568 2.54067 2.54460 2.55265 2.56000 2.56319 2.59216 2.59553 2.60927 2.61493 2.62480 2.63407 2.64274 2.64898 2.66200 2.66738 2.67786 2.68380 2.69791 2.70747 2.71128 2.72099 2.73139 2.73718 2.74072 2.74815 2.75338 2.76368 2.76836 2.77919 2.79154 2.79450 2.80154 2.80719 2.81875 2.82009 2.82717 2.84215 2.85237 2.85944 2.86549 2.87488 2.87714 2.87970 2.88926 2.89262 2.90179 2.91179 2.91724 2.93124 2.94232 2.95845 2.96797 2.97210 3.00594 3.02190 3.02428 3.04130 3.05430 3.06774 3.07421 3.09084 3.09901 3.11279 3.11834 3.13681 3.15618 3.17437 3.18640 3.19471 3.20204 3.21309 3.22302 3.23340 3.25315 3.28297 3.32389 3.34275 3.34727 3.36646 3.37458 3.38840 3.39946 3.41051 3.43898 3.45936 3.46398 3.50794 3.52294 3.53481 3.55910 3.56259 3.59511 3.60486 3.64801 3.71272 3.72989 3.76017 3.77207 3.79821 3.81314 3.82442 3.84307 3.87478 3.90098 3.91935 3.93349 3.94057 3.97701 4.02224 4.03938 4.05001 4.05639 4.06529 4.08990 4.11196 4.12092 4.14819 4.15620 4.16379 4.20523 4.21008 4.29667 4.35553 4.58356 4.65540 4.82749 4.85583 4.95080 5.03036 5.10321 5.12073 5.13378 5.15046 5.25807 5.35604 5.39296 5.46704 5.47771 5.62407 5.84062 5.85149 5.88753 9.77631 23.56244 23.63788 23.79041 23.85709 23.88530 23.91130 23.91452 23.93286 23.94730 23.95897 23.97682 23.99341 24.02231 24.07476 24.08348 24.10106 24.16071 24.17636 24.19401 25.83237 26.12880 26.61348 35.54044 35.55063 35.60926 49.92177 49.93822 49.97097 50.04034 215.76784 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 0.377471 -0.093492 0.231018 -0.113628 -0.272204 0.582025 -0.338629 -0.265301 0.203976 -0.048718 -0.448126 0.061792 -0.077508 -0.163375 -1.059257 -0.408917 -0.172494 -0.028566 -0.146303 -0.011964 0.500441 0.110918 -0.892185 -0.687159 0.918971 -0.365918 -0.118428 0.157682 0.214264 0.128016 0.141359 0.125155 0.128360 0.130054 0.129974 0.123585 0.149693 0.153068 0.151675 0.159408 0.188554 0.161076 0.155598 0.163573 0.164465 -0.00000 -8.03500776e-01 -3.26542883e-01 -1.50341734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0423 -0.8300 -0.0382 2.2048 -175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600 -14.2759 13.4707 0.8052 11.9410 1.1313 -8.8600 2.9223 20.2431 9.8235 18.6680 -26.1136 9.7088 32.1115 22.8078 -30.7070 -18.2699 -10730.2288 -3772.4099 -1768.3120 353.8730 -116.2300 185.3755 -81.6439 -11.2398 -62.1053 -2159.1741 -1952.7651 -934.3895 -105.9547 -64.5295 35.2445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5262368 5.058E-9 4.832E-6 -7.7713222,2.7682687,5.0030535,-4.644248,-11.4478932,5.5139671 C01 [X(C19H18Cl1N3O4)] -0.8183502 -0.1194029 0.2617549 0.000003114 -0.000000372 0.000002123 0.000021122 -0.000002694 -0.000006612 0.000003143 0.000000910 0.000007941 0.000002531 -0.000003171 -0.000002451 -0.000009229 0.000004629 -0.000006534 -0.000000712 0.000001279 0.000015372 0.000008818 -0.000007333 -0.000005308 -0.000014735 0.000000661 0.000010653 -0.000004717 -0.000004279 -0.000007790 -0.000003349 0.000000989 0.000007983 0.000002382 0.000005139 0.000011631 -0.000002918 0.000010704 0.000006775 0.000001656 0.000006423 0.000001125 -0.000010105 0.000004836 -0.000004471 0.000003200 -0.000002284 -0.000002845 -0.000000495 -0.000009169 0.000004390 0.000000569 -0.000005842 -0.000007836 0.000006691 -0.000003115 -0.000014775 -0.000002136 -0.000002305 -0.000003746 0.000000941 0.000000609 -0.000007185 -0.000002914 -0.000003651 0.000001823 0.000000099 0.000001382 0.000010715 -0.000004114 -0.000000048 -0.000003789 0.000000075 0.000000492 -0.000000215 0.000000555 0.000001681 0.000003565 -0.000003600 -0.000003357 0.000004095 -0.000000355 0.000004265 0.000001166 0.000000884 0.000000412 -0.000004592 -0.000000866 -0.000002492 -0.000003325 0.000000373 0.000001741 -0.000002340 0.000000330 0.000001461 0.000002712 -0.000000779 0.000001675 -0.000001908 -0.000000392 0.000000903 0.000001268 -0.000002680 0.000001222 -0.000001655 0.000000060 0.000001444 -0.000001275 0.000002770 -0.000001139 0.000001360 0.000002535 0.000002324 -0.000002655 0.000000847 -0.000001170 -0.000001064 0.000000486 -0.000000541 0.000001211 -0.000000367 0.000000998 -0.000001383 0.000000139 0.000000973 -0.000001981 0.000000256 -0.000002116 -0.000000328 0.000002064 -0.000000078 0.000000370 -0.000000667 -0.000000590 -0.000000881 -0.000000509 -0.000001409 0.000000667 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:-5.7857,-.9518,-2.4293;1.6022,-.493,2.8378;1.4314,1.0204,-2.2081;3.1869,-.8037,-2.5422;4.2689,-.2809,-.6159;-1.6896,-.6091,1.8688;2.2801,.7104,-1.1392;-.361,-.5685,1.5441;2.3024,1.2354,1.2606;2.2757,1.6605,-.0727;2.3567,-.2274,1.6356;2.2815,2.2079,2.2653;2.1939,3.0194,-.3893;.2637,-.5337,2.7108;-2.6658,-.6857,.8521;2.2028,3.5611,1.9576;2.1515,3.968,.6239;-1.8766,-.6075,3.221;-.6356,-.5547,3.8076;-3.932,-.1272,1.0435;-2.3601,-1.3206,-.3546;3.3423,-.134,-1.3854;-4.8943,-.2195,.0427;-3.3137,-1.3974,-1.3626;-4.5775,-.8504,-1.1562;.1819,.3284,-2.0485;4.2422,-1.7352,-2.8435;1.9886,-.856,.8252;3.3771,-.5279,1.8693;2.2986,1.8837,3.299;2.1518,3.3113,-1.4306;2.1775,4.2961,2.754;2.0871,5.0206,.3736;-2.861,-.6705,3.6546;-.3926,-.5453,4.8563;-4.1635,.4008,1.9601;-1.3774,-1.7502,-.4894;-5.8755,.2145,.185;-3.0825,-1.889,-2.2988;.332,-.7489,-2.1651;-.2558,.5414,-1.0709;-.4597,.7057,-2.8452;3.9708,-2.1725,-3.802;4.3065,-2.5053,-2.0729;5.2008,-1.2192,-2.915; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization pyraclostrobin CONF125 gas 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:-5.7857,-.9518,-2.4293;1.6022,-.493,2.8378;1.4314,1.0204,-2.2081;3.1869,-.8037,-2.5422;4.2689,-.2809,-.6159;-1.6896,-.6091,1.8688;2.2801,.7104,-1.1392;-.361,-.5685,1.5441;2.3024,1.2354,1.2606;2.2757,1.6605,-.0727;2.3567,-.2274,1.6356;2.2815,2.2079,2.2653;2.1939,3.0194,-.3893;.2637,-.5337,2.7108;-2.6658,-.6856,.8521;2.2028,3.5611,1.9576;2.1515,3.968,.6239;-1.8766,-.6075,3.221;-.6356,-.5547,3.8076;-3.932,-.1272,1.0435;-2.3601,-1.3206,-.3546;3.3423,-.134,-1.3854;-4.8943,-.2195,.0427;-3.3137,-1.3974,-1.3626;-4.5775,-.8504,-1.1562;.1819,.3284,-2.0485;4.2422,-1.7352,-2.8435;1.9886,-.856,.8252;3.3771,-.5279,1.8693;2.2986,1.8837,3.299;2.1518,3.3113,-1.4306;2.1775,4.2961,2.754;2.0871,5.0206,.3736;-2.861,-.6705,3.6546;-.3926,-.5453,4.8563;-4.1635,.4008,1.9601;-1.3774,-1.7502,-.4894;-5.8755,.2145,.185;-3.0825,-1.889,-2.2988;.332,-.7489,-2.1651;-.2558,.5414,-1.0709;-.4597,.7057,-2.8452;3.9708,-2.1725,-3.802;4.3065,-2.5053,-2.0729;5.2008,-1.2192,-2.915; Optimization pyraclostrobin CONF125 gas 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 1.7581 1.444 1.3451 1.3996 1.4373 1.3456 1.4394 1.2134 1.3683 1.4115 1.3651 1.4283 1.3792 1.3239 1.3997 1.5111 1.3984 1.3977 1.0897 1.0891 1.39 1.0834 1.3886 1.0822 1.4185 1.397 1.3974 1.3954 1.084 1.0839 1.3737 1.0775 1.0765 1.3914 1.0829 1.3897 1.081 1.3913 1.0822 1.3924 1.0824 1.0939 1.092 1.0902 1.088 1.0914 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 116.5486 109.6148 114.6682 120.149 111.596 128.2243 114.9025 117.7911 122.8856 104.4645 122.0766 118.2247 119.6985 120.6118 118.5375 120.8085 111.4608 109.6674 105.0827 111.2078 110.7335 108.4745 121.2522 118.4997 120.224 120.0429 118.8464 121.1058 123.6062 123.939 112.4531 120.4337 119.6878 119.8782 119.8388 119.9211 120.2397 119.8092 119.7847 120.4041 107.4164 121.5841 130.9726 104.0684 127.5914 128.335 120.1185 120.3083 119.5561 120.0903 119.1543 120.7553 124.9683 111.6702 123.3012 119.4972 120.3862 120.1031 119.5734 120.3882 120.0344 119.5834 119.5844 120.8316 110.0572 110.7298 105.297 110.0324 110.0943 110.5396 105.1709 110.6101 110.5998 110.6818 110.5808 109.1584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 76.5655 -47.0273 -163.4404 11.6424 -168.8685 -96.2684 106.6081 -67.7535 54.1229 173.6236 -0.9863 -178.231 -179.2485 61.2185 -59.841 -178.5111 -0.3672 -150.0868 29.6909 32.1101 -148.1121 0.4289 -177.8787 178.3858 0.0782 139.3147 -38.3423 -64.8606 117.4824 -16.4464 166.255 -171.619 11.0824 179.7103 0.1689 0.8919 178.4952 -179.2937 -1.6904 -144.8316 -22.1176 98.5678 35.3567 158.0707 -81.2439 1.5768 179.7945 -178.6043 -0.3865 178.2886 -0.9173 0.6364 -178.5694 -0.401 179.3556 -178.5883 1.1683 0.5785 -179.9409 179.7661 -0.7533 -179.4597 -0.2388 0.0799 179.3008 -179.2837 2.2292 0.9391 -177.5481 -179.8171 0.3305 -0.0381 -179.8905 -0.6966 179.8261 179.5475 0.0702 -0.2974 -179.5103 177.7931 -1.4198 -1.1279 -179.7949 177.3706 -1.2963 -0.6605 -179.9343 179.1895 -0.0843 -179.2957 0.4255 -0.625 179.0962 -179.8094 0.4694 -0.533 179.7458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00266 0.00359 0.00494 0.00554 0.00617 0.00642 0.00727 0.00911 0.01135 0.01226 0.01482 0.01619 0.01645 0.01672 0.01734 0.01752 0.01794 0.01842 0.02036 0.02121 0.02166 0.02250 0.02456 0.02471 0.02601 0.02686 0.02722 0.02843 0.02869 0.02876 0.03103 0.03365 0.04339 0.04701 0.05411 0.05781 0.07967 0.08344 0.08399 0.08455 0.08545 0.09053 0.10025 0.10145 0.10627 0.11063 0.11207 0.11535 0.11720 0.11784 0.12221 0.12465 0.12482 0.12773 0.12972 0.14212 0.16112 0.16982 0.17641 0.18298 0.18571 0.18774 0.18842 0.19046 0.19078 0.19177 0.19312 0.19728 0.19821 0.20698 0.21546 0.22461 0.23338 0.23963 0.24333 0.25132 0.25202 0.25441 0.25657 0.26313 0.26531 0.28191 0.28687 0.30914 0.31203 0.31591 0.32567 0.33220 0.33617 0.33887 0.33989 0.34028 0.34471 0.34637 0.34958 0.35264 0.35657 0.35781 0.35835 0.35926 0.36005 0.36183 0.36302 0.36481 0.36982 0.37187 0.37254 0.37579 0.38181 0.38631 0.40951 0.41485 0.41928 0.42879 0.43605 0.44860 0.45531 0.45612 0.46477 0.46709 0.46846 0.48115 0.49914 0.50220 0.51058 0.52604 0.57059 0.82663 0.87900 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00056464 0.00000015 0.00000008 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 3.32224 2.72871 2.54193 2.64481 2.71605 2.54288 2.72013 2.29301 2.58567 2.66743 2.57962 2.69907 2.60622 2.50183 2.64501 2.85555 2.64263 2.64128 2.05917 2.05808 2.62670 2.04739 2.62412 2.04515 2.68052 2.63998 2.64072 2.63685 2.04846 2.04830 2.59588 2.03620 2.03433 2.62944 2.04630 2.62623 2.04283 2.62918 2.04514 2.63131 2.04553 2.06719 2.06365 2.06026 2.05594 2.06242 2.06166 2.03416 1.91314 2.00134 2.09700 1.94772 2.23794 2.00543 2.05584 2.14476 1.82325 2.13064 2.06341 2.08913 2.10507 2.06887 2.10851 1.94536 1.91406 1.83404 1.94094 1.93266 1.89324 2.11625 2.06821 2.09831 2.09514 2.07426 2.11369 2.15734 2.16314 1.96268 2.10196 2.08895 2.09227 2.09158 2.09302 2.09858 2.09106 2.09064 2.10145 1.87477 2.12204 2.28590 1.81634 2.22689 2.23987 2.09646 2.09978 2.08665 2.09597 2.07963 2.10758 2.18111 1.94901 2.15201 2.08562 2.10114 2.09619 2.08695 2.10117 2.09500 2.08712 2.08714 2.10891 1.92086 1.93260 1.83778 1.92043 1.92151 1.92928 1.83558 1.93051 1.93033 1.93176 1.93000 1.90517 1.33632 -0.82078 -2.85257 0.20320 -2.94731 -1.68020 1.86066 -1.18252 0.94462 3.03030 -0.01721 -3.11072 -3.12848 1.06846 -1.04442 -3.11561 -0.00641 -2.61951 0.51820 0.56043 -2.58504 0.00749 -3.10457 3.11342 0.00136 2.43150 -0.66920 -1.13203 2.05046 -0.28704 2.90170 -2.99532 0.19342 3.13654 0.00295 0.01557 3.11533 -3.12927 -0.02950 -2.52779 -0.38603 1.72033 0.61709 2.75885 -1.41797 0.02752 3.13801 -3.11723 -0.00675 3.11172 -0.01601 0.01111 -3.11662 -0.00700 3.13035 -3.11695 0.02039 0.01010 -3.14056 3.13751 -0.01315 -3.13216 -0.00417 0.00140 3.12939 -3.12909 0.03891 0.01639 -3.09880 -3.13840 0.00577 -0.00067 -3.13968 -0.01216 3.13856 3.13370 0.00123 -0.00519 -3.13305 3.10308 -0.02478 -0.01969 -3.13801 3.09570 -0.02263 -0.01153 -3.14045 3.12745 -0.00147 -3.12930 0.00743 -0.01091 3.12582 -3.13827 0.00819 -0.00930 3.13716 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 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6.163075 2.020195 3.958214 5.319991 5.046029 3.227457 4.571467 4.976639 4.010008 5.373979 5.990634 4.292549 5.738290 4.524712 6.189411 5.430929 6.366311 6.773380 5.279438 3.730993 4.158228 5.372277 3.842713 4.714899 1.090242 5.297603 4.680211 6.202271 6.837145 3.950893 7.155146 5.955295 7.064510 7.802693 6.074685 3.524595 6.225271 3.729571 1.790185 1.793493 0.000000 9.927868 7.246936 4.379893 2.018727 3.717352 8.163435 4.273235 7.065266 6.326755 5.610085 5.996376 7.671656 6.462139 7.671094 8.241162 8.317070 7.784874 9.271654 9.041173 9.492958 7.258872 3.223421 9.858270 7.721133 9.045512 4.866761 1.087955 5.203215 5.934713 8.347064 6.245319 9.382968 8.527907 10.224015 9.831274 10.295191 6.305108 10.887713 7.217231 4.236368 5.717360 5.369177 0.000000 10.217227 5.956261 4.551324 2.090229 2.659359 7.421898 3.913937 6.214409 5.396422 5.047623 4.768978 6.718222 6.149722 6.566224 7.776887 7.580998 7.336206 8.358034 7.925221 9.123573 6.985693 2.650521 9.713632 7.733034 9.083171 5.004277 1.091384 4.060966 4.507131 7.221611 6.235990 8.607561 8.218899 9.356436 8.598640 9.820967 5.948412 10.778074 7.418063 4.346258 5.576780 5.798501 1.792616 0.000000 11.000410 6.824359 4.441116 2.089797 2.652344 8.410325 3.925264 7.158222 5.644628 4.992774 5.457156 6.863182 5.778058 7.516314 8.738399 7.455350 6.980650 9.386878 8.927400 10.013481 7.983317 2.640298 10.566814 8.656707 9.942019 5.323102 1.090984 4.943589 5.166532 7.527585 5.659091 8.467399 7.710110 10.414067 9.598627 10.680883 7.031160 11.590872 8.333089 4.948569 6.022841 5.979167 1.791194 1.778449 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:-6.0152,1.9542,.7205;1.6511,-2.3435,-1.5796;1.456,2.1829,1.1136;2.7367,3.1238,-.8852;4.0432,1.2761,-1.069;-1.646,-1.7812,-.8046;2.2899,1.3207,.3925;-.3681,-1.3142,-.95;2.6003,-1.1147,.3056;2.5722,.078,1.0376;2.3572,-1.1471,-1.1854;2.867,-2.3046,.9902;2.7699,.0737,2.4212;.3311,-2.3747,-1.323;-2.6856,-.8996,-.4381;3.067,-2.316,2.3657;3.0109,-1.1218,3.0853;-1.7302,-3.1127,-1.0935;-.4692,-3.5408,-1.4307;-3.7802,-1.3626,.2963;-2.6153,.4457,-.8094;3.119,1.8753,-.5599;-4.8085,-.4911,.6413;-3.6324,1.3219,-.4497;-4.726,.8471,.2697;.0993,2.0294,.6647;3.5358,3.7501,-1.9056;1.802,-.2687,-1.5135;3.3001,-1.1824,-1.7291;2.8865,-3.2309,.4286;2.7184,1.0114,2.959;3.262,-3.2522,2.876;3.1627,-1.1204,4.1585;-2.6704,-3.6383,-1.0638;-.1554,-4.528,-1.7239;-3.8228,-2.3945,.6217;-1.764,.791,-1.3791;-5.6568,-.8444,1.213;-3.5834,2.3647,-.7356;-.0009,2.399,-.36;-.209,.9831,.7167;-.4987,2.6386,1.3428;3.1063,4.7413,-2.0352;3.4838,3.1827,-2.8365;4.5769,3.8219,-1.5877; 0.2333638 0.1094779 0.0913271 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= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623676762 -1660.52623676765 -0.000000000033 -1660.52623677 2 1.654650420281e+03 -9.093917744620e+03 3.178711201825e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 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= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.64% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.13D-14 1.00D-09 XBig12= 3.32D+02 9.00D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.13D-14 1.00D-09 XBig12= 1.01D+02 1.48D+00. 135 vectors produced by pass 2 Test12= 6.13D-14 1.00D-09 XBig12= 9.07D-01 7.32D-02. 135 vectors produced by pass 3 Test12= 6.13D-14 1.00D-09 XBig12= 4.38D-03 4.35D-03. 135 vectors produced by pass 4 Test12= 6.13D-14 1.00D-09 XBig12= 1.19D-05 2.26D-04. 128 vectors produced by pass 5 Test12= 6.13D-14 1.00D-09 XBig12= 1.92D-08 8.41D-06. 60 vectors produced by pass 6 Test12= 6.13D-14 1.00D-09 XBig12= 2.89D-11 6.33D-07. 4 vectors produced by pass 7 Test12= 6.13D-14 1.00D-09 XBig12= 4.24D-14 2.88D-08. 1 vectors produced by pass 8 Test12= 6.13D-14 1.00D-09 XBig12= 5.52D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 868 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.767 -36.271 298.093 -23.196 -4.400 224.339 415.210 -59.136 475.655 -54.140 3.640 359.394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119412.500S Mon Oct 7 23:33:53 2024 -101.56289 -19.17788 -19.17367 -19.16229 -19.10661 -14.40921 -14.40054 -14.33595 -10.32967 -10.26100 -10.25116 -10.24514 -10.23036 -10.23018 -10.22560 -10.22459 -10.21837 -10.20623 -10.20568 -10.20489 -10.20103 -10.19228 -10.18110 -10.18037 -10.17970 -10.17934 -10.17825 -9.47743 -7.24204 -7.23225 -7.23195 -1.13529 -1.09257 -1.09214 -1.05712 -1.02903 -0.91312 -0.90739 -0.87798 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65562 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55733 -0.54035 -0.52628 -0.51111 -0.50509 -0.50019 -0.49153 -0.48134 -0.47918 -0.47218 -0.46950 -0.46773 -0.45740 -0.45409 -0.45162 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41380 -0.41297 -0.40264 -0.39162 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2.88926 2.89262 2.90179 2.91179 2.91724 2.93124 2.94232 2.95845 2.96797 2.97210 3.00594 3.02190 3.02428 3.04130 3.05430 3.06774 3.07421 3.09084 3.09901 3.11279 3.11834 3.13681 3.15618 3.17437 3.18640 3.19471 3.20204 3.21309 3.22302 3.23340 3.25315 3.28297 3.32389 3.34275 3.34727 3.36646 3.37458 3.38840 3.39946 3.41051 3.43898 3.45936 3.46398 3.50794 3.52294 3.53481 3.55910 3.56259 3.59511 3.60486 3.64801 3.71272 3.72989 3.76017 3.77207 3.79821 3.81314 3.82442 3.84307 3.87478 3.90098 3.91935 3.93349 3.94057 3.97701 4.02224 4.03938 4.05001 4.05639 4.06529 4.08990 4.11196 4.12092 4.14819 4.15620 4.16379 4.20523 4.21008 4.29667 4.35553 4.58356 4.65540 4.82749 4.85583 4.95080 5.03036 5.10321 5.12073 5.13378 5.15046 5.25807 5.35604 5.39296 5.46704 5.47771 5.62407 5.84062 5.85149 5.88753 9.77631 23.56244 23.63788 23.79041 23.85709 23.88530 23.91130 23.91452 23.93286 23.94730 23.95897 23.97682 23.99341 24.02231 24.07476 24.08348 24.10106 24.16071 24.17636 24.19401 25.83237 26.12880 26.61348 35.54044 35.55063 35.60926 49.92177 49.93822 49.97097 50.04034 215.76784 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 0.377471 -0.093492 0.231018 -0.113628 -0.272204 0.582025 -0.338629 -0.265301 0.203975 -0.048718 -0.448126 0.061792 -0.077508 -0.163375 -1.059257 -0.408917 -0.172494 -0.028566 -0.146303 -0.011964 0.500441 0.110918 -0.892185 -0.687159 0.918971 -0.365918 -0.118428 0.157682 0.214264 0.128016 0.141359 0.125155 0.128360 0.130054 0.129974 0.123585 0.149693 0.153068 0.151675 0.159408 0.188554 0.161076 0.155598 0.163573 0.164465 -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 0.377471 -0.093492 0.231018 -0.113628 -0.272204 0.582025 -0.338629 -0.265301 0.203975 -0.048718 -0.076180 0.189808 0.063851 -0.163375 -1.059257 -0.283762 -0.044135 0.101488 -0.016328 0.111621 0.650133 0.110918 -0.739117 -0.535484 0.918971 0.143120 0.365209 -0.00000 -8.03500816e-01 -3.26542903e-01 -1.50342232e-02 3.01767062e+02 -3.62713033e+01 2.98092727e+02 -2.31955387e+01 -4.40029956e+00 2.24339412e+02 -0.0021 -0.0020 -0.0015 1.7809 2.1540 3.2046 13.6351 22.6850 30.1733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6225 22.6826 30.1724 47.3178 51.9590 70.4284 79.9963 80.9096 90.8449 94.8070 110.9230 126.5665 140.5680 156.1472 165.7003 194.3676 200.4155 235.8406 261.2938 277.0186 284.8268 303.3088 310.8354 327.4902 362.6076 372.5616 376.9596 424.3046 437.2754 455.8898 464.5005 492.8711 510.5010 528.9981 530.2879 555.8731 607.4765 612.6163 627.1920 645.1109 666.3631 699.4197 711.8539 720.0292 748.4740 756.6459 762.2478 765.4673 775.6480 798.9616 825.3915 827.5589 846.7147 859.5209 884.3742 921.8255 954.5619 957.6713 968.3835 980.0138 990.1985 996.9678 1000.1543 1018.3069 1028.7908 1046.1238 1060.1139 1070.0160 1074.8933 1087.4682 1105.6696 1117.6215 1139.3961 1145.1793 1176.3709 1177.2770 1193.3096 1208.2823 1211.9561 1214.7777 1216.5953 1249.6048 1262.2720 1288.6064 1295.2614 1309.3427 1319.1044 1333.5377 1339.0046 1375.6448 1399.7417 1414.4730 1425.8648 1452.8754 1461.7576 1473.9460 1475.7426 1477.0501 1483.9610 1485.4966 1501.0020 1503.7406 1507.8979 1523.9478 1532.8843 1582.1371 1617.9360 1622.6265 1637.6599 1644.6364 1755.5137 3019.6777 3044.7235 3083.3350 3100.2218 3117.9082 3132.1321 3132.4943 3151.9629 3165.3388 3179.3796 3186.4498 3190.7542 3195.2573 3203.4808 3204.0013 3218.4844 3254.4467 3273.0746 6.2518 6.6787 5.2073 5.4774 5.0609 5.2188 4.6597 4.3458 3.7146 3.8852 2.0364 4.2701 3.9545 2.9440 2.9674 6.2905 1.1275 4.0996 5.2947 4.9658 9.3604 4.9431 4.1477 4.8649 5.4819 5.6374 6.1419 3.0748 4.4591 4.5198 3.3557 4.7341 7.1126 4.1450 3.4102 4.6197 5.1404 5.3365 5.4227 6.8867 5.8635 4.4423 3.2342 3.9552 2.6453 1.6778 4.6249 10.0216 1.7462 4.6012 4.8203 1.2882 1.4991 1.3788 1.3667 6.3307 6.3460 1.3300 1.4619 1.3561 4.4433 5.9940 1.3163 2.4638 3.6922 2.1051 5.8679 2.3046 2.1895 3.1510 2.5251 4.6828 1.3703 2.2237 1.2713 1.2848 1.1239 1.1476 1.5596 1.5368 2.2110 1.9808 4.0929 2.5423 1.6435 1.5281 2.5982 4.5626 2.1751 4.3929 1.5459 5.4689 3.4813 3.3265 1.1449 1.2195 1.2748 1.1501 1.0450 1.9211 1.0649 1.0736 2.9359 2.4397 2.8932 5.8713 7.2430 6.3897 5.6968 5.8483 11.2457 1.0307 1.0298 1.0580 1.1049 1.1072 1.1080 1.1061 1.1064 1.0862 1.0906 1.0888 1.0949 1.0904 1.0944 1.0950 1.0936 1.0921 1.1057 0.0007 0.0020 0.0028 0.0072 0.0081 0.0153 0.0176 0.0168 0.0181 0.0206 0.0148 0.0403 0.0460 0.0423 0.0480 0.1400 0.0267 0.1343 0.2130 0.2245 0.4474 0.2679 0.2361 0.3074 0.4247 0.4610 0.5142 0.3262 0.5023 0.5535 0.4266 0.6776 1.0921 0.6834 0.5650 0.8410 1.1176 1.1800 1.2568 1.6886 1.5340 1.2804 0.9656 1.2082 0.8731 0.5659 1.5832 3.4597 0.6190 1.7305 1.9348 0.5198 0.6332 0.6002 0.6298 3.1695 3.4069 0.7187 0.8077 0.7674 2.5668 3.5102 0.7758 1.5053 2.3025 1.3574 3.8854 1.5546 1.4905 2.1955 1.8188 3.4463 1.0482 1.7182 1.0365 1.0491 0.9429 0.9871 1.3497 1.3362 1.9281 1.8224 3.8422 2.4872 1.6246 1.5435 2.6637 4.7805 2.2977 4.8979 1.7846 6.4468 4.1701 4.1371 1.4413 1.5610 1.6358 1.4783 1.3559 2.4978 1.4136 1.4304 3.9331 3.3383 4.0055 8.6591 11.1710 9.9121 9.0018 9.3201 20.4195 5.5372 5.6249 5.9261 6.2568 6.3418 6.4042 6.3950 6.4761 6.4120 6.4951 6.5136 6.5674 6.5591 6.6174 6.6228 6.6741 6.8149 6.9790 0.1360 0.1808 0.7038 0.7850 1.4056 2.6775 1.9982 2.2399 3.2024 0.1378 2.0523 0.8217 2.2817 0.6786 2.0013 4.5756 0.5706 1.4989 4.6754 0.4448 0.5169 9.7759 3.2996 1.5718 2.9167 17.6181 19.9441 0.8589 2.8150 4.7571 29.9483 8.1885 34.3323 1.6812 12.2222 9.9055 4.0641 0.4929 2.5677 0.5322 5.6752 1.8746 3.3300 1.6479 17.1748 48.5778 16.7967 26.3544 59.7302 4.6604 1.7447 5.6419 49.9441 3.8856 1.7008 7.1258 71.5927 0.5942 2.3286 3.3365 21.0757 62.1652 0.3572 18.0042 13.9539 70.3352 56.2717 32.1187 54.2464 7.1198 61.2583 124.2209 4.9008 12.0442 1.3027 0.4897 1.0813 2.7598 58.5277 2.0682 3.8053 56.7791 93.9979 11.1287 54.5503 25.4873 0.2751 3.1576 4.4223 548.2311 133.1303 68.3144 4.0732 30.2134 4.2125 23.8460 66.2861 2.4322 7.7814 69.3914 8.3894 13.4695 187.6891 24.8289 146.3785 350.6648 4.7988 1.2241 12.8021 3.2574 290.6772 40.5436 43.7045 14.4930 15.6208 18.7397 4.2681 9.4028 13.4531 1.7862 11.3635 4.2415 12.0276 1.0542 3.6397 1.1750 0.1948 0.0007 0.1436 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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:-5.7857,-.9518,-2.4293;1.6022,-.493,2.8378;1.4314,1.0204,-2.2081;3.1869,-.8037,-2.5422;4.2689,-.2809,-.6159;-1.6896,-.6091,1.8688;2.2801,.7104,-1.1392;-.361,-.5685,1.5441;2.3024,1.2354,1.2606;2.2757,1.6605,-.0727;2.3567,-.2274,1.6356;2.2815,2.2079,2.2653;2.1939,3.0194,-.3893;.2637,-.5337,2.7108;-2.6658,-.6856,.8521;2.2028,3.5611,1.9576;2.1515,3.968,.6239;-1.8766,-.6075,3.221;-.6356,-.5547,3.8076;-3.932,-.1272,1.0435;-2.3601,-1.3206,-.3546;3.3423,-.134,-1.3854;-4.8943,-.2195,.0427;-3.3137,-1.3974,-1.3626;-4.5775,-.8504,-1.1562;.1819,.3284,-2.0485;4.2422,-1.7352,-2.8435;1.9886,-.856,.8252;3.3771,-.5279,1.8693;2.2986,1.8837,3.299;2.1518,3.3113,-1.4306;2.1775,4.2961,2.754;2.0871,5.0206,.3736;-2.861,-.6705,3.6546;-.3926,-.5453,4.8563;-4.1635,.4008,1.9601;-1.3774,-1.7502,-.4894;-5.8755,.2145,.185;-3.0825,-1.889,-2.2988;.332,-.7489,-2.1651;-.2558,.5414,-1.0709;-.4597,.7057,-2.8452;3.9708,-2.1725,-3.802;4.3065,-2.5053,-2.0729;5.2008,-1.2192,-2.915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF125 gas 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 2600.0801057673 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 -0.0502200203 0.000000 9.084751 0.000000 7.484991 5.270673 0.000000 8.974514 5.617101 2.553558 0.000000 10.238801 4.368533 3.504237 2.270397 0.000000 5.947172 3.433368 5.386716 6.578334 6.464103 0.000000 8.335667 4.209956 1.399574 2.254636 2.282988 5.152365 0.000000 6.735096 2.352326 4.451498 5.416682 5.117037 1.368276 3.976238 0.000000 9.155112 2.442350 3.582822 4.404732 3.112488 4.439364 2.456643 3.229240 0.000000 8.795592 3.682624 2.383748 3.605679 2.834958 4.964208 1.428284 3.812348 1.399678 0.000000 9.129423 1.443973 4.145714 4.298283 2.954404 4.070924 2.929969 2.740554 1.511092 2.547331 0.000000 9.854051 2.843209 4.705749 5.744701 4.294777 4.884895 3.719277 3.900147 1.398419 2.401259 2.516511 0.000000 9.143623 4.806360 2.808054 4.498525 3.904949 5.774667 2.429197 4.810238 2.432415 1.397706 3.829944 2.777310 0.000000 7.949219 1.345129 5.289077 6.017667 5.212746 2.128349 4.520621 1.323913 3.064175 4.075574 2.372911 3.433111 5.095207 0.000000 4.535655 4.711225 5.391032 6.766840 7.099966 1.411541 5.511462 2.409294 5.342338 5.547784 5.103885 5.903022 6.235858 3.472705 0.000000 10.169882 4.191768 4.939959 6.345731 5.064850 5.705171 4.209811 4.878241 2.429926 2.782067 3.805276 1.389989 2.408687 4.592883 6.554403 0.000000 9.824667 5.010306 4.150511 5.819382 4.906485 6.103532 3.706304 5.266733 2.809827 2.413561 4.320526 2.410225 1.388627 5.308853 6.701836 1.395363 0.000000 6.879329 3.501667 6.562587 7.674079 7.252245 1.365077 6.166471 2.260651 4.970218 5.764797 4.536360 5.111666 6.538928 2.201445 2.498067 5.967759 6.626062 0.000000 8.098161 2.439665 6.553007 7.415759 6.610312 2.207482 5.879802 2.280191 4.280567 5.332812 3.711946 4.303444 6.196317 1.418470 3.588009 5.330864 6.193375 1.373683 0.000000 4.021976 5.829267 6.376228 7.999611 8.368518 2.437589 6.637427 3.632813 6.385269 6.555668 6.317319 6.749316 7.034297 4.533084 1.397016 7.216289 7.345422 3.032632 4.323132 0.000000 4.021780 5.155176 4.826132 5.985195 6.715161 2.428797 5.125608 2.857796 5.557068 5.518743 5.234919 6.392070 6.290935 4.110981 1.397409 7.070850 7.020003 3.677890 4.569959 2.418556 0.000000 9.223816 4.581761 2.379244 1.345636 1.213410 6.011296 1.379152 4.741881 3.155682 2.465997 3.179131 4.465175 3.500670 5.139774 6.434997 5.111581 4.720349 6.977127 6.555046 7.669143 5.915132 0.000000 2.727928 7.077520 6.827735 8.504628 9.187033 3.708994 7.330260 4.788172 7.442594 7.413198 7.423901 7.894559 7.805107 5.815681 2.416317 8.266066 8.216745 4.399847 5.694174 1.391442 2.791438 8.359946 0.000000 2.728876 6.528955 5.392323 6.633435 7.700696 3.701487 5.981916 4.225451 6.734521 6.500430 6.520123 7.580661 7.126672 5.489678 2.414843 8.126632 7.912107 4.868114 5.883353 2.790123 1.389741 6.774955 2.420821 0.000000 1.758054 7.366667 6.380706 7.887277 8.881160 4.189123 7.032946 5.014944 7.584476 7.378609 7.501021 8.252605 7.836789 6.204108 2.777603 8.667689 8.465449 5.149138 6.345517 2.403798 2.404236 7.955459 1.391302 1.392430 0.000000 6.115184 5.154317 1.437273 3.248960 4.373483 4.441375 2.318428 3.742347 4.033503 3.172052 4.314045 5.152621 3.747320 4.837399 4.189413 5.530183 4.926170 5.734096 5.978415 5.166397 3.471319 3.262187 5.517276 3.958280 4.983684 0.000000 10.066889 6.386673 3.987107 1.439428 2.660467 7.658914 3.568684 6.465377 5.425037 4.803643 5.088303 6.744791 5.729222 6.937048 7.904411 7.433747 6.994283 8.688422 8.332081 9.192998 7.068021 2.345103 9.700617 7.707059 9.023079 4.623455 0.000000 8.428552 2.081237 3.610001 3.574623 2.758108 3.831326 2.529302 2.473897 2.159185 2.687239 1.089666 3.398110 4.066435 2.575831 4.657646 4.564979 4.830933 4.554258 3.983974 5.969305 4.529831 2.690875 6.956430 5.761478 6.858559 3.595136 4.394415 0.000000 10.129844 2.022278 4.775723 4.424148 2.651834 5.067327 3.433308 3.752447 2.152848 3.126238 1.089091 2.973506 4.368568 3.225175 6.129966 4.255207 4.823502 5.425373 4.456412 7.366517 6.204008 3.278642 8.476288 7.481203 8.516634 5.127495 4.941273 1.767939 0.000000 10.305799 2.519224 5.641375 6.490803 4.888109 4.915855 4.590667 4.020780 2.138988 3.379142 2.688319 1.083433 3.860627 3.214164 6.102018 2.149894 3.394402 4.862571 3.848900 6.924746 6.732020 5.206174 8.170991 7.999673 8.637425 5.957745 7.389455 3.704296 3.003849 0.000000 9.064967 5.743997 2.524153 4.386349 4.248499 6.404000 2.620271 5.496813 3.402149 2.141133 4.686778 3.859322 1.082247 5.958185 6.662994 3.397835 2.156927 7.295297 7.081929 7.413268 6.555054 3.645433 8.017686 7.214389 7.916887 3.627611 5.642033 4.741465 5.208642 4.942541 0.000000 10.854422 4.824245 5.992398 7.421344 6.056312 6.308638 5.293799 5.618877 3.407866 3.866043 4.663155 2.147155 3.392747 5.195314 7.203637 1.083999 2.155368 6.379539 5.705547 7.734165 7.861289 6.173922 8.817666 8.917132 9.349072 6.541278 8.483587 5.504551 5.049049 2.476152 4.299012 0.000000 10.271660 6.058659 4.805922 6.605623 5.817686 6.942133 4.572058 6.212999 3.893721 3.394916 5.404375 3.395298 2.144411 6.295872 7.441861 2.157035 1.083915 7.449442 7.091509 7.948530 7.779399 5.589258 8.735456 8.565888 9.012544 5.613670 7.786846 5.894795 5.889602 4.294526 2.486233 2.489850 0.000000 6.756278 4.540741 7.460240 8.659968 8.320096 2.136639 7.163629 3.273333 6.002005 6.761008 5.612205 6.054766 7.451241 3.266924 2.809303 6.813786 7.471630 1.077513 2.233633 2.874083 4.092326 8.010681 4.169417 5.089788 5.111064 6.540773 9.685746 5.617695 6.490095 5.768192 8.175673 7.131915 8.224225 0.000000 9.073617 2.838383 7.462182 8.222987 7.193362 3.257546 6.683248 3.312486 4.833531 6.023302 4.246502 4.630775 6.849384 2.243654 4.606575 5.656933 6.689945 2.209156 1.076519 5.219171 5.623661 7.285497 6.598661 6.923435 7.331895 6.983485 9.065554 4.692189 4.809731 3.945658 7.802081 5.870633 7.564624 2.748177 0.000000 4.871091 5.900228 7.004358 8.703469 8.843435 2.673741 7.156890 3.946123 6.556980 6.868913 6.558470 6.700528 7.265945 4.586620 2.156632 7.107536 7.374884 2.799424 4.095467 1.082853 3.401917 8.235079 2.143628 3.872443 3.383493 5.912359 9.914262 6.380958 7.598165 6.763976 7.736291 7.484099 7.932851 2.390827 4.848024 0.000000 4.881971 4.639869 4.303398 5.093361 5.835683 2.638282 4.455723 2.562126 5.051438 5.015052 4.558272 6.053280 5.959274 3.796630 2.143173 6.856754 6.810976 3.914336 4.521510 3.392640 1.081018 5.068580 3.872331 2.153250 3.390438 3.030227 6.092697 3.722586 5.446316 6.408610 6.241692 7.727487 7.654504 4.532098 5.567618 4.288315 0.000000 2.864049 7.965720 7.730920 9.518448 10.187981 4.586401 8.277194 5.733173 8.311233 8.282394 8.370666 8.650870 8.562283 6.680447 3.399562 8.921886 8.872029 5.087613 6.416480 2.151924 3.873616 9.357102 1.082240 3.399323 2.148809 6.456974 10.739599 7.962382 9.433868 8.905017 8.754232 9.386653 9.302562 4.680681 7.242937 2.473117 4.954542 0.000000 2.863999 7.090800 5.371042 6.367290 7.711107 4.576801 6.071118 4.890604 7.171353 6.801751 6.915585 8.147886 7.455110 6.174960 3.398573 8.703707 8.380944 5.793506 6.712409 3.872541 2.150584 6.722536 3.398907 1.082446 2.149267 3.954166 7.346464 6.045055 7.807164 8.632800 7.429221 9.563112 9.033785 6.080909 7.761250 4.954811 2.490112 4.288883 0.000000 6.126739 5.167954 2.083464 2.880219 4.256563 4.514271 2.641392 3.777683 4.422154 3.736425 4.337836 5.672014 4.562873 4.881170 4.253828 6.250801 5.773867 5.823056 6.053729 5.372479 3.294329 3.169859 5.698146 3.788952 5.013127 1.093911 4.089280 3.420222 5.059421 6.376098 4.509487 7.283882 6.543130 6.638585 7.061668 6.208785 2.594729 6.706994 3.602291 0.000000 5.886802 4.449654 2.090316 3.978219 4.621260 3.467118 2.542396 2.842659 3.530132 2.942268 3.839422 4.510579 3.550515 3.965701 3.318425 4.933054 4.517593 4.729357 5.014500 4.293269 2.899683 3.674443 4.830584 3.632480 4.541071 1.092037 5.343820 3.253487 4.794342 5.236668 3.687535 5.886274 5.257325 5.530461 6.027535 4.947409 2.616728 5.767564 3.924876 1.790978 0.000000 5.593427 6.163075 2.020195 3.958214 5.319991 5.046029 3.227457 4.571467 4.976639 4.010008 5.373979 5.990634 4.292549 5.738290 4.524712 6.189411 5.430929 6.366311 6.773380 5.279438 3.730993 4.158228 5.372277 3.842713 4.714899 1.090242 5.297603 4.680211 6.202271 6.837145 3.950893 7.155146 5.955295 7.064510 7.802693 6.074685 3.524595 6.225271 3.729571 1.790185 1.793493 0.000000 9.927868 7.246936 4.379893 2.018727 3.717352 8.163435 4.273235 7.065266 6.326755 5.610085 5.996376 7.671656 6.462139 7.671094 8.241162 8.317070 7.784874 9.271654 9.041173 9.492958 7.258872 3.223421 9.858270 7.721133 9.045512 4.866761 1.087955 5.203215 5.934713 8.347064 6.245319 9.382968 8.527907 10.224015 9.831274 10.295191 6.305108 10.887713 7.217231 4.236368 5.717360 5.369177 0.000000 10.217227 5.956261 4.551324 2.090229 2.659359 7.421898 3.913937 6.214409 5.396422 5.047623 4.768978 6.718222 6.149722 6.566224 7.776887 7.580998 7.336206 8.358034 7.925221 9.123573 6.985693 2.650521 9.713632 7.733034 9.083171 5.004277 1.091384 4.060966 4.507131 7.221611 6.235990 8.607561 8.218899 9.356436 8.598640 9.820967 5.948412 10.778074 7.418063 4.346258 5.576780 5.798501 1.792616 0.000000 11.000410 6.824359 4.441116 2.089797 2.652344 8.410325 3.925264 7.158222 5.644628 4.992774 5.457156 6.863182 5.778058 7.516314 8.738399 7.455350 6.980650 9.386878 8.927400 10.013481 7.983317 2.640298 10.566814 8.656707 9.942019 5.323102 1.090984 4.943589 5.166532 7.527585 5.659091 8.467399 7.710110 10.414067 9.598627 10.680883 7.031160 11.590872 8.333089 4.948569 6.022841 5.979167 1.791194 1.778449 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:-6.0152,1.9542,.7205;1.6511,-2.3435,-1.5796;1.456,2.1829,1.1136;2.7367,3.1238,-.8852;4.0432,1.2761,-1.069;-1.646,-1.7812,-.8046;2.2899,1.3207,.3925;-.3681,-1.3142,-.95;2.6003,-1.1147,.3056;2.5722,.078,1.0376;2.3572,-1.1471,-1.1854;2.867,-2.3046,.9902;2.7699,.0737,2.4212;.3311,-2.3747,-1.323;-2.6856,-.8996,-.4381;3.067,-2.316,2.3657;3.0109,-1.1218,3.0853;-1.7302,-3.1127,-1.0935;-.4692,-3.5408,-1.4307;-3.7802,-1.3626,.2963;-2.6153,.4457,-.8094;3.119,1.8753,-.5599;-4.8085,-.4911,.6413;-3.6324,1.3219,-.4497;-4.726,.8471,.2697;.0993,2.0294,.6647;3.5358,3.7501,-1.9056;1.802,-.2687,-1.5135;3.3001,-1.1824,-1.7291;2.8865,-3.2309,.4286;2.7184,1.0114,2.959;3.262,-3.2522,2.876;3.1627,-1.1204,4.1585;-2.6704,-3.6383,-1.0638;-.1554,-4.528,-1.7239;-3.8228,-2.3945,.6217;-1.764,.791,-1.3791;-5.6568,-.8444,1.213;-3.5834,2.3647,-.7356;-.0009,2.399,-.36;-.209,.9831,.7167;-.4987,2.6386,1.3428;3.1063,4.7413,-2.0352;3.4838,3.1827,-2.8365;4.5769,3.8219,-1.5877; 0.2333638 0.1094779 0.0913271 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= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623676778 -1660.52623677 1 1.654650420112e+03 -9.093917743019e+03 3.178711200392e+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. PT794.900S Mon Oct 7 23:35:36 2024 -101.56289 -19.17788 -19.17367 -19.16229 -19.10661 -14.40921 -14.40054 -14.33595 -10.32967 -10.26100 -10.25116 -10.24514 -10.23036 -10.23018 -10.22560 -10.22459 -10.21837 -10.20623 -10.20568 -10.20489 -10.20103 -10.19228 -10.18110 -10.18037 -10.17970 -10.17934 -10.17825 -9.47743 -7.24204 -7.23225 -7.23195 -1.13529 -1.09257 -1.09214 -1.05712 -1.02903 -0.91312 -0.90739 -0.87798 -0.85560 -0.83177 -0.80673 -0.78254 -0.78073 -0.76671 -0.74049 -0.72742 -0.70322 -0.69356 -0.65562 -0.64177 -0.63403 -0.61755 -0.60766 -0.58122 -0.57276 -0.56792 -0.55733 -0.54035 -0.52628 -0.51111 -0.50509 -0.50019 -0.49153 -0.48134 -0.47918 -0.47218 -0.46950 -0.46773 -0.45740 -0.45409 -0.45162 -0.44737 -0.44520 -0.43916 -0.43324 -0.41973 -0.41380 -0.41297 -0.40264 -0.39162 -0.38868 -0.38005 -0.37698 -0.37185 -0.36456 -0.35845 -0.34882 -0.34020 -0.32669 -0.31788 -0.31534 -0.30789 -0.29362 -0.28684 -0.28294 -0.28043 -0.26684 -0.25706 -0.23982 -0.22771 -0.04881 -0.04272 -0.02688 -0.02180 -0.00981 0.00056 0.00480 0.00594 0.00824 0.01138 0.01760 0.02168 0.02761 0.03087 0.03215 0.03305 0.03656 0.04091 0.04348 0.04801 0.04888 0.05196 0.05398 0.05877 0.06247 0.06579 0.06758 0.07202 0.07437 0.07886 0.08102 0.08401 0.08848 0.09210 0.09324 0.09615 0.10099 0.10653 0.10908 0.11199 0.11316 0.11664 0.11805 0.12365 0.12534 0.12815 0.12926 0.13078 0.13260 0.13863 0.14135 0.14171 0.14313 0.14869 0.14939 0.15132 0.15470 0.15661 0.15844 0.16259 0.16454 0.16752 0.16936 0.17609 0.17724 0.17844 0.18139 0.18231 0.18547 0.18736 0.19006 0.19106 0.19324 0.19526 0.19658 0.19998 0.20243 0.20579 0.20733 0.20932 0.21205 0.21312 0.21700 0.21849 0.21933 0.22007 0.22313 0.22535 0.22841 0.23176 0.23403 0.24138 0.24201 0.24233 0.24543 0.24758 0.25242 0.25399 0.25507 0.25930 0.26045 0.26304 0.27104 0.27355 0.27480 0.27608 0.28021 0.28327 0.28620 0.28714 0.28968 0.29254 0.29701 0.29811 0.30119 0.30670 0.31087 0.31361 0.31705 0.32271 0.32455 0.32553 0.33040 0.33486 0.33566 0.33844 0.34464 0.34589 0.35003 0.35185 0.35582 0.35818 0.36148 0.36567 0.37157 0.37210 0.37727 0.37874 0.38361 0.38687 0.38934 0.39613 0.40330 0.40439 0.41327 0.41825 0.42710 0.43008 0.44007 0.44078 0.44729 0.45030 0.45471 0.46123 0.46489 0.47038 0.47695 0.48465 0.48754 0.49151 0.49421 0.50341 0.50631 0.51694 0.51716 0.52127 0.52807 0.53249 0.54171 0.54376 0.55460 0.55529 0.56406 0.56928 0.57238 0.57609 0.58264 0.58526 0.59087 0.59491 0.59689 0.60598 0.61249 0.61355 0.61974 0.62925 0.63139 0.63212 0.63605 0.64356 0.64889 0.65764 0.66488 0.66961 0.67115 0.68000 0.68040 0.68246 0.68618 0.69324 0.69431 0.69987 0.70439 0.70996 0.71336 0.71741 0.72084 0.72120 0.72709 0.73006 0.73922 0.74015 0.74492 0.75011 0.75422 0.76315 0.76581 0.77148 0.77354 0.78062 0.78679 0.79342 0.79924 0.80847 0.81122 0.81696 0.82695 0.83065 0.83375 0.83951 0.84644 0.85275 0.85398 0.85977 0.86587 0.86783 0.87432 0.88248 0.89565 0.89770 0.90009 0.90740 0.91545 0.92151 0.92354 0.93549 0.94528 0.94945 0.95462 0.95992 0.96661 0.97503 0.98535 0.98878 0.99735 1.00024 1.01110 1.01798 1.02512 1.02909 1.03861 1.04023 1.04286 1.05155 1.05305 1.05811 1.06399 1.06864 1.07986 1.09278 1.09782 1.10453 1.10560 1.11471 1.11582 1.12071 1.13682 1.14148 1.14691 1.15395 1.16738 1.17261 1.19112 1.19846 1.20249 1.20831 1.21564 1.22669 1.23638 1.23868 1.24504 1.26444 1.26885 1.27403 1.28442 1.30514 1.31124 1.31728 1.33926 1.34341 1.34910 1.36049 1.38418 1.38541 1.40137 1.40483 1.42319 1.43961 1.44117 1.45428 1.46089 1.46907 1.47384 1.48677 1.49103 1.49755 1.49846 1.50693 1.51370 1.51972 1.52958 1.54239 1.54744 1.55379 1.55513 1.56324 1.57375 1.58213 1.58847 1.59105 1.59365 1.59866 1.60374 1.60718 1.61271 1.62003 1.62850 1.63357 1.65132 1.65652 1.66289 1.68336 1.68591 1.68818 1.69707 1.70267 1.70985 1.71228 1.71719 1.73306 1.74005 1.75445 1.75851 1.76792 1.77054 1.77413 1.78087 1.78601 1.79313 1.80554 1.80716 1.82710 1.84169 1.84484 1.85600 1.86054 1.86942 1.88444 1.89349 1.89532 1.90240 1.90607 1.91170 1.91480 1.92954 1.92990 1.93934 1.94880 1.95480 1.96018 1.96242 1.97140 1.97647 1.99284 2.00391 2.00907 2.01238 2.02491 2.02958 2.04205 2.04369 2.04870 2.05579 2.06015 2.06750 2.07478 2.08884 2.10903 2.10927 2.12270 2.12481 2.14186 2.14697 2.17730 2.18550 2.18846 2.19301 2.21482 2.22740 2.24834 2.25700 2.27053 2.27964 2.28446 2.30345 2.31482 2.33738 2.36018 2.38176 2.39666 2.40165 2.40729 2.40964 2.42494 2.42763 2.45428 2.46260 2.47595 2.48200 2.49239 2.50317 2.51427 2.53195 2.53568 2.54067 2.54460 2.55265 2.56000 2.56319 2.59216 2.59553 2.60927 2.61493 2.62480 2.63407 2.64274 2.64898 2.66200 2.66738 2.67786 2.68380 2.69791 2.70747 2.71128 2.72099 2.73139 2.73718 2.74072 2.74815 2.75338 2.76368 2.76836 2.77919 2.79154 2.79450 2.80154 2.80719 2.81875 2.82009 2.82717 2.84215 2.85237 2.85944 2.86549 2.87488 2.87714 2.87970 2.88926 2.89262 2.90179 2.91179 2.91724 2.93124 2.94232 2.95845 2.96797 2.97210 3.00594 3.02190 3.02428 3.04130 3.05430 3.06774 3.07421 3.09084 3.09901 3.11279 3.11834 3.13681 3.15618 3.17437 3.18640 3.19471 3.20204 3.21309 3.22302 3.23340 3.25315 3.28297 3.32389 3.34275 3.34727 3.36646 3.37458 3.38840 3.39946 3.41051 3.43898 3.45936 3.46398 3.50794 3.52294 3.53481 3.55910 3.56259 3.59511 3.60486 3.64801 3.71272 3.72989 3.76017 3.77207 3.79821 3.81314 3.82442 3.84307 3.87478 3.90098 3.91935 3.93349 3.94057 3.97701 4.02224 4.03938 4.05001 4.05639 4.06529 4.08990 4.11196 4.12092 4.14819 4.15620 4.16379 4.20523 4.21008 4.29667 4.35553 4.58356 4.65540 4.82749 4.85583 4.95080 5.03036 5.10321 5.12073 5.13378 5.15046 5.25807 5.35604 5.39296 5.46704 5.47771 5.62407 5.84062 5.85149 5.88753 9.77631 23.56244 23.63788 23.79041 23.85709 23.88530 23.91130 23.91452 23.93286 23.94730 23.95897 23.97682 23.99341 24.02231 24.07476 24.08348 24.10106 24.16071 24.17636 24.19401 25.83237 26.12880 26.61348 35.54044 35.55063 35.60926 49.92177 49.93822 49.97097 50.04034 215.76784 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 0.377471 -0.093492 0.231018 -0.113628 -0.272204 0.582025 -0.338629 -0.265301 0.203975 -0.048718 -0.448126 0.061792 -0.077508 -0.163375 -1.059257 -0.408917 -0.172494 -0.028566 -0.146303 -0.011964 0.500441 0.110918 -0.892185 -0.687159 0.918971 -0.365918 -0.118428 0.157682 0.214264 0.128016 0.141359 0.125155 0.128360 0.130054 0.129974 0.123585 0.149693 0.153068 0.151675 0.159408 0.188554 0.161076 0.155598 0.163573 0.164465 -0.00000 -2.0423 -0.8300 -0.0382 2.2048 -175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600 -14.2759 13.4706 0.8052 11.9410 1.1313 -8.8600 2.9223 20.2430 9.8235 18.6680 -26.1136 9.7088 32.1115 22.8078 -30.7070 -18.2699 -10730.2287 -3772.4098 -1768.3120 353.8730 -116.2300 185.3755 -81.6439 -11.2398 -62.1053 -2159.1741 -1952.7651 -934.3895 -105.9547 -64.5295 35.2445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON22 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction pyraclostrobin CONF125 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262368 RMSD=4.631e-09 Dipole=-0.8183502,-0.1194029,0.2617553 Quadrupole=-7.7713198,2.7682664,5.0030534,-4.6442481,-11.4478934,5.513966 PG=C01[X(C19H18Cl1N3O4)] 0 -5.7856576061 -0.9518012135 -2.4293164081 0 1.6021762771 -0.49298306 2.8377602855 0 1.4314464871 1.0203945727 -2.2080827371 0 3.186924052 -0.8037021351 -2.5421886006 0 4.2689124722 -0.2808927751 -0.6158781432 0 -1.6895658282 -0.609129065 1.8687595882 0 2.2800674436 0.7104144468 -1.1391761666 0 -0.3609986257 -0.5684641844 1.5440507846 0 2.3023962286 1.2354154588 1.2606094898 0 2.2756601267 1.6604696796 -0.0726998674 0 2.3567086681 -0.2274029456 1.6355924972 0 2.2815035589 2.2078814059 2.2653226163 0 2.1939446323 3.0193819732 -0.3893431936 0 0.2636697762 -0.5336763445 2.7108093646 0 -2.6658262968 -0.6856501726 0.8521442214 0 2.202773724 3.5610960319 1.957620701 0 2.151454558 3.9679832222 0.6238866841 0 -1.8765762905 -0.6074780066 3.2209655226 0 -0.6355820016 -0.5546535761 3.8076066271 0 -3.9320024224 -0.1272229632 1.0434815088 0 -2.3601313994 -1.3205541714 -0.354586878 0 3.3423369617 -0.133975419 -1.3854477404 0 -4.8942806973 -0.2194632028 0.0426704141 0 -3.3137392097 -1.3973608977 -1.3626116564 0 -4.5774849436 -0.8503605868 -1.1562165028 0 0.181878374 0.3284044848 -2.0484510203 0 4.2421541022 -1.7351719383 -2.8435316515 0 1.988624996 -0.8560060753 0.825195416 0 3.3771100805 -0.5279032777 1.8692571456 0 2.2986442397 1.8837159127 3.2989814926 0 2.1517569997 3.3112618963 -1.4306327196 0 2.1774741192 4.2961035715 2.7539737088 0 2.0871248205 5.020638493 0.373587019 0 -2.8609562475 -0.6705116662 3.6546211052 0 -0.3926057909 -0.5453038499 4.8563052331 0 -4.1635331754 0.4008426902 1.9600568999 0 -1.3773606626 -1.7501790809 -0.4894314804 0 -5.8754561651 0.2144561122 0.1849824567 0 -3.0824756573 -1.8889637096 -2.2988453572 0 0.332018203 -0.7488527095 -2.1651369198 0 -0.2557838368 0.5413805358 -1.0708838299 0 -0.4596515824 0.7056521373 -2.845163872 0 3.9707801962 -2.172491471 -3.8020476596 0 4.3064858722 -2.5052859819 -2.0728801188 0 5.200769677 -1.2192356928 -2.9150268942 Gaussian 16 7-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 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:-5.7857,-.9518,-2.4293;1.6022,-.493,2.8378;1.4314,1.0204,-2.2081;3.1869,-.8037,-2.5422;4.2689,-.2809,-.6159;-1.6896,-.6091,1.8688;2.2801,.7104,-1.1392;-.361,-.5685,1.5441;2.3024,1.2354,1.2606;2.2757,1.6605,-.0727;2.3567,-.2274,1.6356;2.2815,2.2079,2.2653;2.1939,3.0194,-.3893;.2637,-.5337,2.7108;-2.6658,-.6856,.8521;2.2028,3.5611,1.9576;2.1515,3.968,.6239;-1.8766,-.6075,3.221;-.6356,-.5547,3.8076;-3.932,-.1272,1.0435;-2.3601,-1.3206,-.3546;3.3423,-.134,-1.3854;-4.8943,-.2195,.0427;-3.3137,-1.3974,-1.3626;-4.5775,-.8504,-1.1562;.1819,.3284,-2.0485;4.2422,-1.7352,-2.8435;1.9886,-.856,.8252;3.3771,-.5279,1.8693;2.2986,1.8837,3.299;2.1518,3.3113,-1.4306;2.1775,4.2961,2.754;2.0871,5.0206,.3736;-2.861,-.6705,3.6546;-.3926,-.5453,4.8563;-4.1635,.4008,1.9601;-1.3774,-1.7502,-.4894;-5.8755,.2145,.185;-3.0825,-1.889,-2.2988;.332,-.7489,-2.1651;-.2558,.5414,-1.0709;-.4597,.7057,-2.8452;3.9708,-2.1725,-3.802;4.3065,-2.5053,-2.0729;5.2008,-1.2192,-2.915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF125 gas 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 2600.0801057673 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 -0.0502200203 0.000000 9.084751 0.000000 7.484991 5.270673 0.000000 8.974514 5.617101 2.553558 0.000000 10.238801 4.368533 3.504237 2.270397 0.000000 5.947172 3.433368 5.386716 6.578334 6.464103 0.000000 8.335667 4.209956 1.399574 2.254636 2.282988 5.152365 0.000000 6.735096 2.352326 4.451498 5.416682 5.117037 1.368276 3.976238 0.000000 9.155112 2.442350 3.582822 4.404732 3.112488 4.439364 2.456643 3.229240 0.000000 8.795592 3.682624 2.383748 3.605679 2.834958 4.964208 1.428284 3.812348 1.399678 0.000000 9.129423 1.443973 4.145714 4.298283 2.954404 4.070924 2.929969 2.740554 1.511092 2.547331 0.000000 9.854051 2.843209 4.705749 5.744701 4.294777 4.884895 3.719277 3.900147 1.398419 2.401259 2.516511 0.000000 9.143623 4.806360 2.808054 4.498525 3.904949 5.774667 2.429197 4.810238 2.432415 1.397706 3.829944 2.777310 0.000000 7.949219 1.345129 5.289077 6.017667 5.212746 2.128349 4.520621 1.323913 3.064175 4.075574 2.372911 3.433111 5.095207 0.000000 4.535655 4.711225 5.391032 6.766840 7.099966 1.411541 5.511462 2.409294 5.342338 5.547784 5.103885 5.903022 6.235858 3.472705 0.000000 10.169882 4.191768 4.939959 6.345731 5.064850 5.705171 4.209811 4.878241 2.429926 2.782067 3.805276 1.389989 2.408687 4.592883 6.554403 0.000000 9.824667 5.010306 4.150511 5.819382 4.906485 6.103532 3.706304 5.266733 2.809827 2.413561 4.320526 2.410225 1.388627 5.308853 6.701836 1.395363 0.000000 6.879329 3.501667 6.562587 7.674079 7.252245 1.365077 6.166471 2.260651 4.970218 5.764797 4.536360 5.111666 6.538928 2.201445 2.498067 5.967759 6.626062 0.000000 8.098161 2.439665 6.553007 7.415759 6.610312 2.207482 5.879802 2.280191 4.280567 5.332812 3.711946 4.303444 6.196317 1.418470 3.588009 5.330864 6.193375 1.373683 0.000000 4.021976 5.829267 6.376228 7.999611 8.368518 2.437589 6.637427 3.632813 6.385269 6.555668 6.317319 6.749316 7.034297 4.533084 1.397016 7.216289 7.345422 3.032632 4.323132 0.000000 4.021780 5.155176 4.826132 5.985195 6.715161 2.428797 5.125608 2.857796 5.557068 5.518743 5.234919 6.392070 6.290935 4.110981 1.397409 7.070850 7.020003 3.677890 4.569959 2.418556 0.000000 9.223816 4.581761 2.379244 1.345636 1.213410 6.011296 1.379152 4.741881 3.155682 2.465997 3.179131 4.465175 3.500670 5.139774 6.434997 5.111581 4.720349 6.977127 6.555046 7.669143 5.915132 0.000000 2.727928 7.077520 6.827735 8.504628 9.187033 3.708994 7.330260 4.788172 7.442594 7.413198 7.423901 7.894559 7.805107 5.815681 2.416317 8.266066 8.216745 4.399847 5.694174 1.391442 2.791438 8.359946 0.000000 2.728876 6.528955 5.392323 6.633435 7.700696 3.701487 5.981916 4.225451 6.734521 6.500430 6.520123 7.580661 7.126672 5.489678 2.414843 8.126632 7.912107 4.868114 5.883353 2.790123 1.389741 6.774955 2.420821 0.000000 1.758054 7.366667 6.380706 7.887277 8.881160 4.189123 7.032946 5.014944 7.584476 7.378609 7.501021 8.252605 7.836789 6.204108 2.777603 8.667689 8.465449 5.149138 6.345517 2.403798 2.404236 7.955459 1.391302 1.392430 0.000000 6.115184 5.154317 1.437273 3.248960 4.373483 4.441375 2.318428 3.742347 4.033503 3.172052 4.314045 5.152621 3.747320 4.837399 4.189413 5.530183 4.926170 5.734096 5.978415 5.166397 3.471319 3.262187 5.517276 3.958280 4.983684 0.000000 10.066889 6.386673 3.987107 1.439428 2.660467 7.658914 3.568684 6.465377 5.425037 4.803643 5.088303 6.744791 5.729222 6.937048 7.904411 7.433747 6.994283 8.688422 8.332081 9.192998 7.068021 2.345103 9.700617 7.707059 9.023079 4.623455 0.000000 8.428552 2.081237 3.610001 3.574623 2.758108 3.831326 2.529302 2.473897 2.159185 2.687239 1.089666 3.398110 4.066435 2.575831 4.657646 4.564979 4.830933 4.554258 3.983974 5.969305 4.529831 2.690875 6.956430 5.761478 6.858559 3.595136 4.394415 0.000000 10.129844 2.022278 4.775723 4.424148 2.651834 5.067327 3.433308 3.752447 2.152848 3.126238 1.089091 2.973506 4.368568 3.225175 6.129966 4.255207 4.823502 5.425373 4.456412 7.366517 6.204008 3.278642 8.476288 7.481203 8.516634 5.127495 4.941273 1.767939 0.000000 10.305799 2.519224 5.641375 6.490803 4.888109 4.915855 4.590667 4.020780 2.138988 3.379142 2.688319 1.083433 3.860627 3.214164 6.102018 2.149894 3.394402 4.862571 3.848900 6.924746 6.732020 5.206174 8.170991 7.999673 8.637425 5.957745 7.389455 3.704296 3.003849 0.000000 9.064967 5.743997 2.524153 4.386349 4.248499 6.404000 2.620271 5.496813 3.402149 2.141133 4.686778 3.859322 1.082247 5.958185 6.662994 3.397835 2.156927 7.295297 7.081929 7.413268 6.555054 3.645433 8.017686 7.214389 7.916887 3.627611 5.642033 4.741465 5.208642 4.942541 0.000000 10.854422 4.824245 5.992398 7.421344 6.056312 6.308638 5.293799 5.618877 3.407866 3.866043 4.663155 2.147155 3.392747 5.195314 7.203637 1.083999 2.155368 6.379539 5.705547 7.734165 7.861289 6.173922 8.817666 8.917132 9.349072 6.541278 8.483587 5.504551 5.049049 2.476152 4.299012 0.000000 10.271660 6.058659 4.805922 6.605623 5.817686 6.942133 4.572058 6.212999 3.893721 3.394916 5.404375 3.395298 2.144411 6.295872 7.441861 2.157035 1.083915 7.449442 7.091509 7.948530 7.779399 5.589258 8.735456 8.565888 9.012544 5.613670 7.786846 5.894795 5.889602 4.294526 2.486233 2.489850 0.000000 6.756278 4.540741 7.460240 8.659968 8.320096 2.136639 7.163629 3.273333 6.002005 6.761008 5.612205 6.054766 7.451241 3.266924 2.809303 6.813786 7.471630 1.077513 2.233633 2.874083 4.092326 8.010681 4.169417 5.089788 5.111064 6.540773 9.685746 5.617695 6.490095 5.768192 8.175673 7.131915 8.224225 0.000000 9.073617 2.838383 7.462182 8.222987 7.193362 3.257546 6.683248 3.312486 4.833531 6.023302 4.246502 4.630775 6.849384 2.243654 4.606575 5.656933 6.689945 2.209156 1.076519 5.219171 5.623661 7.285497 6.598661 6.923435 7.331895 6.983485 9.065554 4.692189 4.809731 3.945658 7.802081 5.870633 7.564624 2.748177 0.000000 4.871091 5.900228 7.004358 8.703469 8.843435 2.673741 7.156890 3.946123 6.556980 6.868913 6.558470 6.700528 7.265945 4.586620 2.156632 7.107536 7.374884 2.799424 4.095467 1.082853 3.401917 8.235079 2.143628 3.872443 3.383493 5.912359 9.914262 6.380958 7.598165 6.763976 7.736291 7.484099 7.932851 2.390827 4.848024 0.000000 4.881971 4.639869 4.303398 5.093361 5.835683 2.638282 4.455723 2.562126 5.051438 5.015052 4.558272 6.053280 5.959274 3.796630 2.143173 6.856754 6.810976 3.914336 4.521510 3.392640 1.081018 5.068580 3.872331 2.153250 3.390438 3.030227 6.092697 3.722586 5.446316 6.408610 6.241692 7.727487 7.654504 4.532098 5.567618 4.288315 0.000000 2.864049 7.965720 7.730920 9.518448 10.187981 4.586401 8.277194 5.733173 8.311233 8.282394 8.370666 8.650870 8.562283 6.680447 3.399562 8.921886 8.872029 5.087613 6.416480 2.151924 3.873616 9.357102 1.082240 3.399323 2.148809 6.456974 10.739599 7.962382 9.433868 8.905017 8.754232 9.386653 9.302562 4.680681 7.242937 2.473117 4.954542 0.000000 2.863999 7.090800 5.371042 6.367290 7.711107 4.576801 6.071118 4.890604 7.171353 6.801751 6.915585 8.147886 7.455110 6.174960 3.398573 8.703707 8.380944 5.793506 6.712409 3.872541 2.150584 6.722536 3.398907 1.082446 2.149267 3.954166 7.346464 6.045055 7.807164 8.632800 7.429221 9.563112 9.033785 6.080909 7.761250 4.954811 2.490112 4.288883 0.000000 6.126739 5.167954 2.083464 2.880219 4.256563 4.514271 2.641392 3.777683 4.422154 3.736425 4.337836 5.672014 4.562873 4.881170 4.253828 6.250801 5.773867 5.823056 6.053729 5.372479 3.294329 3.169859 5.698146 3.788952 5.013127 1.093911 4.089280 3.420222 5.059421 6.376098 4.509487 7.283882 6.543130 6.638585 7.061668 6.208785 2.594729 6.706994 3.602291 0.000000 5.886802 4.449654 2.090316 3.978219 4.621260 3.467118 2.542396 2.842659 3.530132 2.942268 3.839422 4.510579 3.550515 3.965701 3.318425 4.933054 4.517593 4.729357 5.014500 4.293269 2.899683 3.674443 4.830584 3.632480 4.541071 1.092037 5.343820 3.253487 4.794342 5.236668 3.687535 5.886274 5.257325 5.530461 6.027535 4.947409 2.616728 5.767564 3.924876 1.790978 0.000000 5.593427 6.163075 2.020195 3.958214 5.319991 5.046029 3.227457 4.571467 4.976639 4.010008 5.373979 5.990634 4.292549 5.738290 4.524712 6.189411 5.430929 6.366311 6.773380 5.279438 3.730993 4.158228 5.372277 3.842713 4.714899 1.090242 5.297603 4.680211 6.202271 6.837145 3.950893 7.155146 5.955295 7.064510 7.802693 6.074685 3.524595 6.225271 3.729571 1.790185 1.793493 0.000000 9.927868 7.246936 4.379893 2.018727 3.717352 8.163435 4.273235 7.065266 6.326755 5.610085 5.996376 7.671656 6.462139 7.671094 8.241162 8.317070 7.784874 9.271654 9.041173 9.492958 7.258872 3.223421 9.858270 7.721133 9.045512 4.866761 1.087955 5.203215 5.934713 8.347064 6.245319 9.382968 8.527907 10.224015 9.831274 10.295191 6.305108 10.887713 7.217231 4.236368 5.717360 5.369177 0.000000 10.217227 5.956261 4.551324 2.090229 2.659359 7.421898 3.913937 6.214409 5.396422 5.047623 4.768978 6.718222 6.149722 6.566224 7.776887 7.580998 7.336206 8.358034 7.925221 9.123573 6.985693 2.650521 9.713632 7.733034 9.083171 5.004277 1.091384 4.060966 4.507131 7.221611 6.235990 8.607561 8.218899 9.356436 8.598640 9.820967 5.948412 10.778074 7.418063 4.346258 5.576780 5.798501 1.792616 0.000000 11.000410 6.824359 4.441116 2.089797 2.652344 8.410325 3.925264 7.158222 5.644628 4.992774 5.457156 6.863182 5.778058 7.516314 8.738399 7.455350 6.980650 9.386878 8.927400 10.013481 7.983317 2.640298 10.566814 8.656707 9.942019 5.323102 1.090984 4.943589 5.166532 7.527585 5.659091 8.467399 7.710110 10.414067 9.598627 10.680883 7.031160 11.590872 8.333089 4.948569 6.022841 5.979167 1.791194 1.778449 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:-6.0152,1.9542,.7205;1.6511,-2.3435,-1.5796;1.456,2.1829,1.1136;2.7367,3.1238,-.8852;4.0432,1.2761,-1.069;-1.646,-1.7812,-.8046;2.2899,1.3207,.3925;-.3681,-1.3142,-.95;2.6003,-1.1147,.3056;2.5722,.078,1.0376;2.3572,-1.1471,-1.1854;2.867,-2.3046,.9902;2.7699,.0737,2.4212;.3311,-2.3747,-1.323;-2.6856,-.8996,-.4381;3.067,-2.316,2.3657;3.0109,-1.1218,3.0853;-1.7302,-3.1127,-1.0935;-.4692,-3.5408,-1.4307;-3.7802,-1.3626,.2963;-2.6153,.4457,-.8094;3.119,1.8753,-.5599;-4.8085,-.4911,.6413;-3.6324,1.3219,-.4497;-4.726,.8471,.2697;.0993,2.0294,.6647;3.5358,3.7501,-1.9056;1.802,-.2687,-1.5135;3.3001,-1.1824,-1.7291;2.8865,-3.2309,.4286;2.7184,1.0114,2.959;3.262,-3.2522,2.876;3.1627,-1.1204,4.1585;-2.6704,-3.6383,-1.0638;-.1554,-4.528,-1.7239;-3.8228,-2.3945,.6217;-1.764,.791,-1.3791;-5.6568,-.8444,1.213;-3.5834,2.3647,-.7356;-.0009,2.399,-.36;-.209,.9831,.7167;-.4987,2.6386,1.3428;3.1063,4.7413,-2.0352;3.4838,3.1827,-2.8365;4.5769,3.8219,-1.5877; 0.2333638 0.1094779 0.0913271 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= 1.22D-06 NBF= 710 NBsUse= 708 1.00D-06 EigRej= 6.31D-07 NBFU= 708 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= 732 732 732 732 732 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.52623676779 -1660.52623677 1 1.654650420112e+03 -9.093917743018e+03 3.178711200392e+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 4.3308 286.28 0.0949 0.000 95 102 0.12662 101 102 0.43426 101 103 0.53454 -1660.36708182 2 Singlet-A 4.4222 280.37 0.3120 0.000 101 102 0.54500 101 103 -0.42644 3 Singlet-A 4.7186 262.76 0.0035 0.000 100 102 0.69681 4 Singlet-A 4.8991 253.08 0.0054 0.000 101 104 0.68936 5 Singlet-A 4.9182 252.09 0.0011 0.000 100 103 0.70123 6 Singlet-A 4.9522 250.36 0.0027 0.000 99 104 -0.26981 100 104 -0.20976 100 105 -0.39764 101 104 -0.10076 101 105 0.42944 7 Singlet-A 5.0145 247.25 0.0066 0.000 99 104 0.19412 100 104 0.21154 100 105 0.29432 101 105 0.55093 8 Singlet-A 5.1633 240.12 0.1013 0.000 99 102 0.30791 99 104 -0.15259 100 104 0.51899 100 105 -0.27056 9 Singlet-A 5.1934 238.73 0.0491 0.000 98 102 0.10498 99 102 0.61959 100 104 -0.27589 10 Singlet-A 5.2570 235.85 0.0030 0.000 101 106 0.68994 PT53991.700S Tue Oct 8 01:32:58 2024 -101.56289 -19.17788 -19.17367 -19.16229 -19.10661 -14.40921 -14.40054 -14.33595 -10.32967 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1.07986 1.09278 1.09782 1.10453 1.10560 1.11471 1.11582 1.12071 1.13682 1.14148 1.14691 1.15395 1.16738 1.17261 1.19112 1.19846 1.20249 1.20831 1.21564 1.22669 1.23638 1.23868 1.24504 1.26444 1.26885 1.27403 1.28442 1.30514 1.31124 1.31728 1.33926 1.34341 1.34910 1.36049 1.38418 1.38541 1.40137 1.40483 1.42319 1.43961 1.44117 1.45428 1.46089 1.46907 1.47384 1.48677 1.49103 1.49755 1.49846 1.50693 1.51370 1.51972 1.52958 1.54239 1.54744 1.55379 1.55513 1.56324 1.57375 1.58213 1.58847 1.59105 1.59365 1.59866 1.60374 1.60718 1.61271 1.62003 1.62850 1.63357 1.65132 1.65652 1.66289 1.68336 1.68591 1.68818 1.69707 1.70267 1.70985 1.71228 1.71719 1.73306 1.74005 1.75445 1.75851 1.76792 1.77054 1.77413 1.78087 1.78601 1.79313 1.80554 1.80716 1.82710 1.84169 1.84484 1.85600 1.86054 1.86942 1.88444 1.89349 1.89532 1.90240 1.90607 1.91170 1.91480 1.92954 1.92990 1.93934 1.94880 1.95480 1.96018 1.96242 1.97140 1.97647 1.99284 2.00391 2.00907 2.01238 2.02491 2.02958 2.04205 2.04369 2.04870 2.05579 2.06015 2.06750 2.07478 2.08884 2.10903 2.10927 2.12270 2.12481 2.14186 2.14697 2.17730 2.18550 2.18846 2.19301 2.21482 2.22740 2.24834 2.25700 2.27053 2.27964 2.28446 2.30345 2.31482 2.33738 2.36018 2.38176 2.39666 2.40165 2.40729 2.40964 2.42494 2.42763 2.45428 2.46260 2.47595 2.48200 2.49239 2.50317 2.51427 2.53195 2.53568 2.54067 2.54460 2.55265 2.56000 2.56319 2.59216 2.59553 2.60927 2.61493 2.62480 2.63407 2.64274 2.64898 2.66200 2.66738 2.67786 2.68380 2.69791 2.70747 2.71128 2.72099 2.73139 2.73718 2.74072 2.74815 2.75338 2.76368 2.76836 2.77919 2.79154 2.79450 2.80154 2.80719 2.81875 2.82009 2.82717 2.84215 2.85237 2.85944 2.86549 2.87488 2.87714 2.87970 2.88926 2.89262 2.90179 2.91179 2.91724 2.93124 2.94232 2.95845 2.96797 2.97210 3.00594 3.02190 3.02428 3.04130 3.05430 3.06774 3.07421 3.09084 3.09901 3.11279 3.11834 3.13681 3.15618 3.17437 3.18640 3.19471 3.20204 3.21309 3.22302 3.23340 3.25315 3.28297 3.32389 3.34275 3.34727 3.36646 3.37458 3.38840 3.39946 3.41051 3.43898 3.45936 3.46398 3.50794 3.52294 3.53481 3.55910 3.56259 3.59511 3.60486 3.64801 3.71272 3.72989 3.76017 3.77207 3.79821 3.81314 3.82442 3.84307 3.87478 3.90098 3.91935 3.93349 3.94057 3.97701 4.02224 4.03938 4.05001 4.05639 4.06529 4.08990 4.11196 4.12092 4.14819 4.15620 4.16379 4.20523 4.21008 4.29667 4.35553 4.58356 4.65540 4.82749 4.85583 4.95080 5.03036 5.10321 5.12073 5.13378 5.15046 5.25807 5.35604 5.39296 5.46704 5.47771 5.62407 5.84062 5.85149 5.88753 9.77631 23.56244 23.63788 23.79041 23.85709 23.88530 23.91130 23.91452 23.93286 23.94730 23.95897 23.97682 23.99341 24.02231 24.07476 24.08348 24.10106 24.16071 24.17636 24.19401 25.83237 26.12880 26.61348 35.54044 35.55063 35.60926 49.92177 49.93822 49.97097 50.04034 215.76784 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 0.377471 -0.093492 0.231018 -0.113628 -0.272204 0.582025 -0.338629 -0.265301 0.203975 -0.048718 -0.448126 0.061792 -0.077508 -0.163375 -1.059257 -0.408917 -0.172494 -0.028566 -0.146303 -0.011964 0.500441 0.110918 -0.892185 -0.687159 0.918971 -0.365918 -0.118428 0.157682 0.214264 0.128016 0.141359 0.125155 0.128360 0.130054 0.129974 0.123585 0.149693 0.153068 0.151675 0.159408 0.188554 0.161076 0.155598 0.163573 0.164465 -0.00000 -2.0423 -0.8300 -0.0382 2.2048 -175.4022 -147.6557 -160.3211 11.9410 1.1313 -8.8600 -14.2759 13.4706 0.8052 11.9410 1.1313 -8.8600 2.9223 20.2430 9.8235 18.6680 -26.1136 9.7088 32.1115 22.8078 -30.7070 -18.2699 -10730.2287 -3772.4098 -1768.3120 353.8730 -116.2300 185.3755 -81.6439 -11.2398 -62.1053 -2159.1741 -1952.7651 -934.3895 -105.9547 -64.5295 35.2445 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF125 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5262368 RMSD=3.197e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.7856576061 -0.9518012135 -2.4293164081 0 1.6021762771 -0.49298306 2.8377602855 0 1.4314464871 1.0203945727 -2.2080827371 0 3.186924052 -0.8037021351 -2.5421886006 0 4.2689124722 -0.2808927751 -0.6158781432 0 -1.6895658282 -0.609129065 1.8687595882 0 2.2800674436 0.7104144468 -1.1391761666 0 -0.3609986257 -0.5684641844 1.5440507846 0 2.3023962286 1.2354154588 1.2606094898 0 2.2756601267 1.6604696796 -0.0726998674 0 2.3567086681 -0.2274029456 1.6355924972 0 2.2815035589 2.2078814059 2.2653226163 0 2.1939446323 3.0193819732 -0.3893431936 0 0.2636697762 -0.5336763445 2.7108093646 0 -2.6658262968 -0.6856501726 0.8521442214 0 2.202773724 3.5610960319 1.957620701 0 2.151454558 3.9679832222 0.6238866841 0 -1.8765762905 -0.6074780066 3.2209655226 0 -0.6355820016 -0.5546535761 3.8076066271 0 -3.9320024224 -0.1272229632 1.0434815088 0 -2.3601313994 -1.3205541714 -0.354586878 0 3.3423369617 -0.133975419 -1.3854477404 0 -4.8942806973 -0.2194632028 0.0426704141 0 -3.3137392097 -1.3973608977 -1.3626116564 0 -4.5774849436 -0.8503605868 -1.1562165028 0 0.181878374 0.3284044848 -2.0484510203 0 4.2421541022 -1.7351719383 -2.8435316515 0 1.988624996 -0.8560060753 0.825195416 0 3.3771100805 -0.5279032777 1.8692571456 0 2.2986442397 1.8837159127 3.2989814926 0 2.1517569997 3.3112618963 -1.4306327196 0 2.1774741192 4.2961035715 2.7539737088 0 2.0871248205 5.020638493 0.373587019 0 -2.8609562475 -0.6705116662 3.6546211052 0 -0.3926057909 -0.5453038499 4.8563052331 0 -4.1635331754 0.4008426902 1.9600568999 0 -1.3773606626 -1.7501790809 -0.4894314804 0 -5.8754561651 0.2144561122 0.1849824567 0 -3.0824756573 -1.8889637096 -2.2988453572 0 0.332018203 -0.7488527095 -2.1651369198 0 -0.2557838368 0.5413805358 -1.0708838299 0 -0.4596515824 0.7056521373 -2.845163872 0 3.9707801962 -2.172491471 -3.8020476596 0 4.3064858722 -2.5052859819 -2.0728801188 0 5.200769677 -1.2192356928 -2.9150268942 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 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:-5.7857,-.9518,-2.4293;1.6022,-.493,2.8378;1.4314,1.0204,-2.2081;3.1869,-.8037,-2.5422;4.2689,-.2809,-.6159;-1.6896,-.6091,1.8688;2.2801,.7104,-1.1392;-.361,-.5685,1.5441;2.3024,1.2354,1.2606;2.2757,1.6605,-.0727;2.3567,-.2274,1.6356;2.2815,2.2079,2.2653;2.1939,3.0194,-.3893;.2637,-.5337,2.7108;-2.6658,-.6856,.8521;2.2028,3.5611,1.9576;2.1515,3.968,.6239;-1.8766,-.6075,3.221;-.6356,-.5547,3.8076;-3.932,-.1272,1.0435;-2.3601,-1.3206,-.3546;3.3423,-.134,-1.3854;-4.8943,-.2195,.0427;-3.3137,-1.3974,-1.3626;-4.5775,-.8504,-1.1562;.1819,.3284,-2.0485;4.2422,-1.7352,-2.8435;1.9886,-.856,.8252;3.3771,-.5279,1.8693;2.2986,1.8837,3.299;2.1518,3.3113,-1.4306;2.1775,4.2961,2.754;2.0871,5.0206,.3736;-2.861,-.6705,3.6546;-.3926,-.5453,4.8563;-4.1635,.4008,1.9601;-1.3774,-1.7502,-.4894;-5.8755,.2145,.185;-3.0825,-1.889,-2.2988;.332,-.7489,-2.1651;-.2558,.5414,-1.0709;-.4597,.7057,-2.8452;3.9708,-2.1725,-3.802;4.3065,-2.5053,-2.0729;5.2008,-1.2192,-2.915; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF125 gas 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 2600.0801057673 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 -0.0502200203 0.000000 9.084751 0.000000 7.484991 5.270673 0.000000 8.974514 5.617101 2.553558 0.000000 10.238801 4.368533 3.504237 2.270397 0.000000 5.947172 3.433368 5.386716 6.578334 6.464103 0.000000 8.335667 4.209956 1.399574 2.254636 2.282988 5.152365 0.000000 6.735096 2.352326 4.451498 5.416682 5.117037 1.368276 3.976238 0.000000 9.155112 2.442350 3.582822 4.404732 3.112488 4.439364 2.456643 3.229240 0.000000 8.795592 3.682624 2.383748 3.605679 2.834958 4.964208 1.428284 3.812348 1.399678 0.000000 9.129423 1.443973 4.145714 4.298283 2.954404 4.070924 2.929969 2.740554 1.511092 2.547331 0.000000 9.854051 2.843209 4.705749 5.744701 4.294777 4.884895 3.719277 3.900147 1.398419 2.401259 2.516511 0.000000 9.143623 4.806360 2.808054 4.498525 3.904949 5.774667 2.429197 4.810238 2.432415 1.397706 3.829944 2.777310 0.000000 7.949219 1.345129 5.289077 6.017667 5.212746 2.128349 4.520621 1.323913 3.064175 4.075574 2.372911 3.433111 5.095207 0.000000 4.535655 4.711225 5.391032 6.766840 7.099966 1.411541 5.511462 2.409294 5.342338 5.547784 5.103885 5.903022 6.235858 3.472705 0.000000 10.169882 4.191768 4.939959 6.345731 5.064850 5.705171 4.209811 4.878241 2.429926 2.782067 3.805276 1.389989 2.408687 4.592883 6.554403 0.000000 9.824667 5.010306 4.150511 5.819382 4.906485 6.103532 3.706304 5.266733 2.809827 2.413561 4.320526 2.410225 1.388627 5.308853 6.701836 1.395363 0.000000 6.879329 3.501667 6.562587 7.674079 7.252245 1.365077 6.166471 2.260651 4.970218 5.764797 4.536360 5.111666 6.538928 2.201445 2.498067 5.967759 6.626062 0.000000 8.098161 2.439665 6.553007 7.415759 6.610312 2.207482 5.879802 2.280191 4.280567 5.332812 3.711946 4.303444 6.196317 1.418470 3.588009 5.330864 6.193375 1.373683 0.000000 4.021976 5.829267 6.376228 7.999611 8.368518 2.437589 6.637427 3.632813 6.385269 6.555668 6.317319 6.749316 7.034297 4.533084 1.397016 7.216289 7.345422 3.032632 4.323132 0.000000 4.021780 5.155176 4.826132 5.985195 6.715161 2.428797 5.125608 2.857796 5.557068 5.518743 5.234919 6.392070 6.290935 4.110981 1.397409 7.070850 7.020003 3.677890 4.569959 2.418556 0.000000 9.223816 4.581761 2.379244 1.345636 1.213410 6.011296 1.379152 4.741881 3.155682 2.465997 3.179131 4.465175 3.500670 5.139774 6.434997 5.111581 4.720349 6.977127 6.555046 7.669143 5.915132 0.000000 2.727928 7.077520 6.827735 8.504628 9.187033 3.708994 7.330260 4.788172 7.442594 7.413198 7.423901 7.894559 7.805107 5.815681 2.416317 8.266066 8.216745 4.399847 5.694174 1.391442 2.791438 8.359946 0.000000 2.728876 6.528955 5.392323 6.633435 7.700696 3.701487 5.981916 4.225451 6.734521 6.500430 6.520123 7.580661 7.126672 5.489678 2.414843 8.126632 7.912107 4.868114 5.883353 2.790123 1.389741 6.774955 2.420821 0.000000 1.758054 7.366667 6.380706 7.887277 8.881160 4.189123 7.032946 5.014944 7.584476 7.378609 7.501021 8.252605 7.836789 6.204108 2.777603 8.667689 8.465449 5.149138 6.345517 2.403798 2.404236 7.955459 1.391302 1.392430 0.000000 6.115184 5.154317 1.437273 3.248960 4.373483 4.441375 2.318428 3.742347 4.033503 3.172052 4.314045 5.152621 3.747320 4.837399 4.189413 5.530183 4.926170 5.734096 5.978415 5.166397 3.471319 3.262187 5.517276 3.958280 4.983684 0.000000 10.066889 6.386673 3.987107 1.439428 2.660467 7.658914 3.568684 6.465377 5.425037 4.803643 5.088303 6.744791 5.729222 6.937048 7.904411 7.433747 6.994283 8.688422 8.332081 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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:-6.0152,1.9542,.7205;1.6511,-2.3435,-1.5796;1.456,2.1829,1.1136;2.7367,3.1238,-.8852;4.0432,1.2761,-1.069;-1.646,-1.7812,-.8046;2.2899,1.3207,.3925;-.3681,-1.3142,-.95;2.6003,-1.1147,.3056;2.5722,.078,1.0376;2.3572,-1.1471,-1.1854;2.867,-2.3046,.9902;2.7699,.0737,2.4212;.3311,-2.3747,-1.323;-2.6856,-.8996,-.4381;3.067,-2.316,2.3657;3.0109,-1.1218,3.0853;-1.7302,-3.1127,-1.0935;-.4692,-3.5408,-1.4307;-3.7802,-1.3626,.2963;-2.6153,.4457,-.8094;3.119,1.8753,-.5599;-4.8085,-.4911,.6413;-3.6324,1.3219,-.4497;-4.726,.8471,.2697;.0993,2.0294,.6647;3.5358,3.7501,-1.9056;1.802,-.2687,-1.5135;3.3001,-1.1824,-1.7291;2.8865,-3.2309,.4286;2.7184,1.0114,2.959;3.262,-3.2522,2.876;3.1627,-1.1204,4.1585;-2.6704,-3.6383,-1.0638;-.1554,-4.528,-1.7239;-3.8228,-2.3945,.6217;-1.764,.791,-1.3791;-5.6568,-.8444,1.213;-3.5834,2.3647,-.7356;-.0009,2.399,-.36;-.209,.9831,.7167;-.4987,2.6386,1.3428;3.1063,4.7413,-2.0352;3.4838,3.1827,-2.8365;4.5769,3.8219,-1.5877; 0.2333638 0.1094779 0.0913271 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= 1.10D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.10D-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= 1366 1366 1366 1366 1366 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.53146902619 -1660.61782812455 -0.086359098361 -1660.61770714535 0.000120979197 -1660.61828123393 -0.000574088575 -1660.61835942016 -0.000078186228 -1660.61836901912 -0.000009598959 -1660.61837014854 -0.000001129420 -1660.61837025831 -0.000000109777 -1660.61837027487 -0.000000016561 -1660.61837027652 -0.000000001647 -1660.61837027662 -0.000000000101 -1660.61837027666 -0.000000000042 -1660.61837028 12 1.654222070584e+03 -9.094006754458e+03 3.179136427851e+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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0.73479 0.73635 0.73909 0.74581 0.75060 0.75089 0.75619 0.76458 0.76942 0.77093 0.77410 0.78184 0.78405 0.79017 0.79213 0.79521 0.80224 0.80787 0.80965 0.81310 0.81935 0.82396 0.82505 0.83080 0.83442 0.84133 0.84385 0.85118 0.85690 0.85988 0.86272 0.86417 0.86527 0.87012 0.87511 0.88035 0.88500 0.89480 0.89707 0.89908 0.90550 0.91051 0.91731 0.92142 0.92759 0.93114 0.93827 0.94508 0.95199 0.95787 0.95867 0.96303 0.96939 0.97673 0.97962 0.98456 0.98844 0.99462 1.00152 1.00371 1.01048 1.01246 1.02011 1.03036 1.03257 1.03923 1.04492 1.05028 1.05163 1.05451 1.06238 1.06894 1.07559 1.07914 1.08036 1.08930 1.09167 1.09261 1.09730 1.10138 1.10820 1.10900 1.11184 1.11521 1.11910 1.12435 1.12921 1.13148 1.13257 1.13602 1.13824 1.14585 1.14934 1.15283 1.15758 1.16121 1.16436 1.16651 1.16852 1.17396 1.17677 1.17880 1.18375 1.18928 1.19117 1.19803 1.20054 1.20443 1.20757 1.21131 1.21672 1.22114 1.22512 1.22842 1.22974 1.23394 1.23561 1.23921 1.24305 1.24553 1.25053 1.25188 1.25559 1.26122 1.26575 1.26713 1.27134 1.27493 1.27648 1.28004 1.28219 1.29173 1.29502 1.29622 1.30028 1.30276 1.30874 1.30937 1.31243 1.31804 1.32472 1.32488 1.32944 1.33126 1.34028 1.34436 1.34781 1.35081 1.35176 1.35796 1.36635 1.36930 1.37478 1.38002 1.38257 1.38496 1.39075 1.39280 1.39552 1.40029 1.40583 1.40988 1.41360 1.42020 1.42634 1.42931 1.43380 1.43464 1.44079 1.44385 1.44882 1.45240 1.46008 1.46082 1.46554 1.46846 1.47070 1.47786 1.48439 1.48669 1.48928 1.49854 1.50578 1.50909 1.51680 1.51922 1.52872 1.53263 1.54430 1.54840 1.55289 1.56028 1.56223 1.56556 1.57339 1.58183 1.58411 1.59236 1.59562 1.60632 1.61055 1.61649 1.62332 1.63186 1.63504 1.63797 1.64128 1.64976 1.65957 1.66684 1.66817 1.67820 1.68481 1.69445 1.69985 1.70272 1.71220 1.72356 1.72800 1.73920 1.74730 1.75256 1.75793 1.76159 1.77292 1.78060 1.79558 1.79984 1.80664 1.81168 1.82843 1.83821 1.84775 1.85239 1.86594 1.87463 1.88255 1.88518 1.89581 1.89747 1.91676 1.92305 1.92442 1.92692 1.93576 1.94417 1.95430 1.96208 1.96913 1.97622 1.98755 1.99134 1.99637 2.00187 2.00906 2.01968 2.02090 2.02781 2.02930 2.03852 2.04122 2.04701 2.04977 2.06044 2.06552 2.07084 2.07681 2.08017 2.08559 2.09686 2.10177 2.10721 2.12023 2.12140 2.12245 2.13490 2.13767 2.14868 2.15678 2.15777 2.16686 2.17428 2.18333 2.19475 2.19807 2.20759 2.21114 2.22744 2.22926 2.24028 2.24556 2.26236 2.26628 2.27741 2.28149 2.29699 2.30968 2.31982 2.33277 2.33324 2.34592 2.35626 2.36474 2.37308 2.38615 2.39135 2.40199 2.41208 2.41562 2.42583 2.44499 2.45838 2.47191 2.48854 2.49509 2.50340 2.50972 2.51984 2.53419 2.54301 2.54820 2.55575 2.56166 2.58040 2.58750 2.59044 2.60449 2.61657 2.63409 2.64105 2.64828 2.66477 2.67147 2.68561 2.68836 2.69894 2.71053 2.71653 2.72259 2.74137 2.74559 2.75334 2.75650 2.77394 2.78247 2.78850 2.79904 2.80294 2.80439 2.81215 2.81561 2.82150 2.82845 2.82983 2.84007 2.84367 2.85307 2.85702 2.86039 2.86567 2.87081 2.87496 2.88177 2.88790 2.89504 2.89956 2.90905 2.91426 2.91688 2.92292 2.92580 2.92753 2.93465 2.93620 2.94604 2.95439 2.96322 2.96883 2.97299 2.97574 2.98069 2.98242 2.99827 3.00394 3.00882 3.01408 3.02171 3.02783 3.04277 3.04564 3.04884 3.05828 3.06692 3.07339 3.07470 3.08224 3.08712 3.09437 3.10521 3.10895 3.11723 3.13364 3.14047 3.14522 3.15098 3.15713 3.16529 3.17033 3.17645 3.19152 3.19868 3.20294 3.21193 3.22404 3.23046 3.23724 3.24117 3.24552 3.24929 3.25373 3.25638 3.26234 3.27061 3.27931 3.28087 3.28522 3.29567 3.30078 3.30609 3.32004 3.32399 3.33203 3.34068 3.34257 3.34523 3.34811 3.35084 3.35951 3.36364 3.37797 3.38143 3.38497 3.39424 3.39962 3.41043 3.41725 3.42410 3.42783 3.44201 3.44674 3.45560 3.46507 3.48144 3.48354 3.49210 3.49753 3.50644 3.51165 3.52215 3.53238 3.53477 3.54972 3.55900 3.56310 3.57372 3.57471 3.58556 3.59039 3.59262 3.59907 3.60736 3.61269 3.62583 3.62624 3.63024 3.63612 3.64301 3.65014 3.66472 3.66612 3.68021 3.68582 3.68904 3.69260 3.69914 3.70662 3.70942 3.72918 3.73334 3.74483 3.75230 3.75735 3.76004 3.76685 3.77647 3.78109 3.78927 3.79668 3.81092 3.81682 3.83364 3.83904 3.85177 3.86186 3.87010 3.87780 3.88577 3.90160 3.90849 3.92199 3.93171 3.93964 3.94699 3.95680 3.97111 3.97937 3.99478 4.00548 4.00719 4.05292 4.06708 4.06883 4.07750 4.09773 4.11205 4.11701 4.13042 4.15009 4.15879 4.17249 4.18404 4.18797 4.19565 4.19918 4.21030 4.21180 4.21930 4.23341 4.24094 4.24722 4.24931 4.25955 4.26620 4.26858 4.27695 4.27967 4.29358 4.29895 4.30091 4.31398 4.31563 4.33032 4.33375 4.34184 4.34802 4.35065 4.35612 4.36443 4.37426 4.37629 4.37777 4.38751 4.39732 4.40648 4.40702 4.41112 4.42021 4.42536 4.42824 4.43658 4.44986 4.46230 4.47274 4.47436 4.48285 4.48457 4.49097 4.49297 4.50619 4.51460 4.51772 4.53788 4.54203 4.55321 4.55429 4.56224 4.57252 4.57693 4.58930 4.59089 4.60318 4.60699 4.61557 4.65581 4.66641 4.67175 4.69480 4.69776 4.70792 4.71708 4.73178 4.73956 4.75437 4.77516 4.80550 4.81880 4.83500 4.84095 4.85025 4.87024 4.88639 4.90972 4.91768 4.93657 4.95585 4.96005 4.99950 5.01305 5.03405 5.07238 5.08050 5.08960 5.10718 5.12524 5.13622 5.15550 5.15790 5.16722 5.17719 5.19668 5.20617 5.21743 5.21972 5.23334 5.26795 5.31164 5.31306 5.33144 5.36160 5.37717 5.38850 5.39792 5.41500 5.41745 5.43054 5.45107 5.46582 5.47363 5.49037 5.50930 5.52876 5.54409 5.56455 5.58323 5.60630 5.62385 5.64662 5.65164 5.67532 5.71044 5.71520 5.73543 5.76383 5.79818 5.83038 5.83928 5.85024 5.85635 5.86809 5.88008 5.88740 5.90028 5.91766 5.92597 5.95728 5.96570 5.97857 5.98558 6.00344 6.02202 6.04750 6.06965 6.08861 6.13378 6.17655 6.20279 6.21634 6.23113 6.30073 6.33601 6.39783 6.43781 6.45257 6.45888 6.51876 6.60326 6.61336 6.63030 6.69239 6.74760 6.94134 6.94987 7.01874 7.08381 7.10117 7.11010 7.13759 7.13923 7.14797 7.15663 7.16440 7.17409 7.19492 7.19974 7.21572 7.25220 7.25295 7.27325 7.28427 7.29581 7.30235 7.31524 7.31907 7.32751 7.34624 7.34867 7.36145 7.36497 7.37084 7.38946 7.40032 7.40269 7.42117 7.42380 7.43143 7.43552 7.44052 7.44842 7.46484 7.47340 7.49993 7.52490 7.52667 7.54368 7.55557 7.57222 7.58688 7.61221 7.61608 7.62459 7.64513 7.65537 7.68163 7.68453 7.73256 7.76316 7.77257 7.83852 7.84701 7.87761 7.88121 7.88882 7.91785 7.93415 7.93670 7.94815 7.95968 7.97297 7.98071 7.98936 7.99604 8.01852 8.02969 8.04668 8.06522 8.08810 8.10905 8.17684 8.19352 8.21372 8.25427 8.25681 8.26905 8.28870 8.30037 8.33190 8.34668 8.36886 8.40359 8.44246 8.45493 8.49815 8.50813 8.54071 8.61745 8.68263 8.78370 9.36625 9.39569 10.03068 10.22633 10.53094 10.55561 10.57160 10.61922 10.64287 10.76157 10.80888 10.87489 11.00526 11.06709 11.21121 11.36101 11.47547 12.22799 14.42066 14.44927 14.45814 14.46133 14.46810 14.48977 14.50116 14.53128 14.53229 14.56072 14.60484 14.71630 14.81937 14.84968 14.99173 15.05241 15.07448 15.11238 15.13980 15.22602 23.94691 24.09091 24.30274 24.31459 24.45397 24.55861 24.94339 24.96493 24.97784 24.99774 25.22688 25.27210 25.35552 25.38210 25.40210 25.42160 25.52350 25.78340 25.80166 26.04734 27.09847 28.09870 36.08677 36.15758 36.26855 50.22775 50.27750 50.31543 50.52773 216.03771 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 -0.250590 -0.677909 -0.296940 -0.493285 -0.698938 -0.357571 -0.445074 -0.601269 0.261059 -0.321920 -0.086901 0.026773 0.140732 0.722007 0.133916 -0.400694 -0.187172 0.252664 -0.395669 -0.047807 -0.082623 1.254679 -0.585412 -0.322432 0.845769 -0.190616 -0.044314 0.191241 0.168669 0.134678 0.149104 0.132949 0.133097 0.177313 0.170305 0.140272 0.166645 0.147684 0.147968 0.157410 0.234786 0.137299 0.146097 0.159705 0.154313 -0.00000 -1.9492 -0.7723 -0.0072 2.0967 -175.3156 -147.5171 -160.0697 11.6107 1.3918 -8.1613 -14.3482 13.4503 0.8978 11.6107 1.3918 -8.1613 4.2265 22.1745 8.7005 19.1767 -26.7751 9.3166 30.5382 22.1281 -29.6682 -16.2166 -10708.5607 -3774.4006 -1770.6302 343.4850 -106.2174 180.4646 -74.0417 -13.4296 -55.8618 -2165.7557 -1951.5410 -935.4276 -97.9579 -61.3904 33.1075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Single Point pyraclostrobin CONF125 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6183703 RMSD=5.648e-09 Dipole=-0.7823856,-0.104757,0.2394646 Quadrupole=-7.9773997,2.7138297,5.26357,-4.3687227,-11.181968,5.1037192 PG=C01 [X(C19H18Cl1N3O4)] 0 -5.7856576061 -0.9518012135 -2.4293164081 0 1.6021762771 -0.49298306 2.8377602855 0 1.4314464871 1.0203945727 -2.2080827371 0 3.186924052 -0.8037021351 -2.5421886006 0 4.2689124722 -0.2808927751 -0.6158781432 0 -1.6895658282 -0.609129065 1.8687595882 0 2.2800674436 0.7104144468 -1.1391761666 0 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