Gaussian 16 GINC-BELVIS28 APULGAR Optimization flufenoxystrobin CONF41 gas EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 103 103 698 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H16ClF3O4)] C1[X(C19H16ClF3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 384.64910959999975 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;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5179,1.0855,-2.1334;-3.9361,-.4,3.3583;-4.9035,-1.791,2.0338;-3.102,-2.3596,3.0723;-.7073,.7258,-1.8419;3.7168,.1808,-2.7377;2.5584,-1.1502,1.5711;4.3075,-1.8665,-2.064;1.4678,1.4207,-.9832;2.6212,.9533,-.3474;.6943,.5521,-1.9418;1.0264,2.716,-.7355;3.2941,1.7933,.5367;3.1473,-.415,-.5685;-1.3527,.2183,-.7872;1.7066,3.5424,.1423;2.8439,3.0782,.7848;-2.8904,-.8291,1.3026;-2.7487,.3163,-.8;-.7457,-.4002,.3005;-3.5092,-.2005,.2284;-1.509,-.9166,1.3328;3.7882,-.8022,-1.8404;3.1153,-1.36,.3842;-3.709,-1.3479,2.4397;4.3125,-.0649,-4.0029;2.5664,-2.2378,2.4763;.9317,.8232,-2.9709;.9529,-.5044,-1.8172;.1325,3.0795,-1.2264;4.1864,1.4297,1.0298;1.3477,4.5466,.3246;3.38,3.7151,1.4757;.3282,-.4683,.3735;-4.5856,-.1125,.1752;-1.0025,-1.3873,2.1638;3.5448,-2.3418,.1946;4.147,.8342,-4.5899;3.8571,-.9184,-4.5059;5.3835,-.2469,-3.9122;2.0004,-3.0884,2.0887;3.5837,-2.5624,2.7069;2.0951,-1.89,3.3917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609713/Gau-11714.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609713/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/gas/C #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 flufenoxystrobin CONF41 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 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 -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 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 20 21 22 24 26 26 26 27 27 27 19 25 25 25 11 15 23 26 24 27 23 10 11 12 13 14 28 29 16 30 17 31 23 24 19 20 17 32 33 21 22 25 21 22 34 35 36 37 38 39 40 41 42 43 1.7208 1.3394 1.3371 1.3387 1.4158 1.3366 1.3329 1.4198 1.3278 1.4151 1.2051 1.3975 1.5072 1.3907 1.3928 1.4826 1.0904 1.0949 1.3842 1.0827 1.3839 1.0823 1.476 1.3423 1.3995 1.3907 1.3862 1.0819 1.0819 1.39 1.3844 1.4941 1.3795 1.3838 1.0785 1.0814 1.081 1.0883 1.0865 1.0903 1.0901 1.0927 1.0924 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 23 24 10 10 11 9 9 13 5 5 5 9 9 28 9 9 16 10 10 17 10 10 23 5 5 19 12 12 17 13 13 16 21 21 22 1 1 15 15 15 22 18 18 19 18 18 20 6 6 8 7 7 14 2 2 2 3 3 4 6 6 6 38 38 39 7 7 7 41 41 42 5 6 7 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 26 27 11 12 12 13 14 14 9 28 29 28 29 29 16 30 30 17 31 31 23 24 24 19 20 20 17 32 32 16 33 33 22 25 25 15 21 21 22 34 34 19 35 35 20 36 36 8 14 14 14 37 37 3 4 18 4 18 18 38 39 40 39 40 40 41 42 43 42 43 43 119.1512 116.7271 116.6108 121.3477 119.4977 119.1533 119.0648 122.254 118.6771 113.1088 104.5775 110.1314 110.1951 111.2526 107.2138 120.867 119.6072 119.5218 121.1036 118.9997 119.8957 121.6464 122.3768 115.9352 116.6023 125.1198 118.2759 119.813 119.8633 120.3237 119.6484 119.9904 120.361 119.315 120.0834 120.5436 118.9694 119.9121 121.1165 120.5742 121.0392 118.3695 120.0109 121.1992 118.7883 120.699 120.7834 118.5174 123.3326 111.3103 125.3556 122.222 117.6414 120.1333 106.9373 106.7192 111.6574 107.3441 111.9309 111.9347 105.9198 111.7973 111.5309 109.5662 109.4374 108.5427 111.6212 111.6366 106.8778 109.0196 108.8645 108.7288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 26 26 23 23 23 27 27 24 24 24 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 30 30 10 10 31 31 10 10 24 24 10 10 23 23 5 5 20 20 5 5 19 19 12 12 32 32 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 34 34 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 15 15 23 23 26 26 26 24 24 27 27 27 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 21 21 21 21 22 22 22 22 9 28 29 19 20 8 14 38 39 40 14 37 41 42 43 13 14 13 14 5 28 29 5 28 29 16 30 16 30 17 31 17 31 23 24 23 24 17 32 17 32 16 33 16 33 6 8 6 8 7 37 7 37 1 21 1 21 22 34 22 34 13 33 13 33 19 35 19 35 20 36 20 36 2 3 4 2 3 4 18 35 18 35 18 36 18 36 -73.6289 166.451 51.5526 -174.4929 4.9808 -1.0714 179.3552 179.5482 60.2643 -61.4694 178.7211 -0.6146 -62.1777 60.1221 178.8942 -179.5614 -0.3132 0.8562 -179.8955 142.3302 -101.0203 17.7562 -38.0861 78.5634 -162.66 -0.6699 -179.9396 179.7385 0.4688 -0.4487 179.9013 -179.7241 0.6259 71.7068 -110.7341 -109.0422 68.517 0.0558 -179.8728 179.3261 -0.6025 -0.1629 179.944 179.4841 -0.4091 -5.058 175.3791 177.2342 -2.3288 2.9298 -177.7506 -179.3807 -0.0612 -0.7992 178.688 179.6897 -0.8231 -178.7504 2.7743 0.7151 -177.7602 0.3617 -179.7455 -179.71 0.1828 0.6601 -179.8216 177.9045 -2.5772 -0.7683 179.0847 -177.9997 1.8533 -86.3984 33.455 154.0244 90.8117 -149.3349 -28.7655 179.6219 0.0921 0.1395 -179.3903 0.0721 -179.7842 178.5874 -1.2689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 725 A 698 A 1117 725 2689.5224531603 43 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= 698 RedAO= T EigKep= 1.07D-06 NBF= 698 NBsUse= 692 1.00D-06 EigRej= 9.30D-07 NBFU= 692 Berny optimization. local minimum Step number 19 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00240 0.00420 0.00994 0.01241 0.01458 0.01492 0.01659 0.01702 0.01710 0.02157 0.02186 0.02223 0.02232 0.02242 0.02245 0.02250 0.02265 0.02277 0.02279 0.02282 0.02282 0.02291 0.02299 0.02307 0.02385 0.02571 0.02639 0.02851 0.03159 0.03754 0.06806 0.07000 0.07318 0.10230 0.10296 0.10659 0.10708 0.10720 0.10774 0.11795 0.14487 0.14964 0.15677 0.15996 0.16000 0.16000 0.16000 0.16001 0.16005 0.16018 0.16028 0.16039 0.16056 0.16169 0.16460 0.21983 0.22100 0.22271 0.22487 0.22735 0.23099 0.23172 0.23901 0.24463 0.24484 0.24678 0.24995 0.25000 0.25000 0.25002 0.25027 0.25088 0.25636 0.26317 0.27039 0.28814 0.29736 0.31518 0.31991 0.33786 0.34179 0.34433 0.34530 0.34677 0.34783 0.34799 0.34922 0.35149 0.35209 0.35324 0.35394 0.35696 0.35728 0.35754 0.35766 0.35805 0.35849 0.36183 0.37646 0.42190 0.42939 0.43137 0.43413 0.43658 0.44208 0.47091 0.47263 0.47754 0.47790 0.47971 0.48225 0.48612 0.52571 0.52620 0.55949 0.56737 0.57278 0.58104 0.59119 0.61402 0.65396 1.02366 -7.50579811e-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 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 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 3.30732 2.57089 2.55716 2.56120 2.71779 2.55291 2.55701 2.72031 2.53484 2.71177 2.29334 2.65230 2.85921 2.63935 2.64531 2.81674 2.06039 2.06549 2.62847 2.04871 2.62828 2.04836 2.79995 2.54708 2.66191 2.64621 2.63435 2.04850 2.04858 2.63668 2.62931 2.83278 2.61789 2.62598 2.03865 2.04417 2.04547 2.05536 2.05585 2.06254 2.06188 2.06767 2.06701 2.05632 2.08342 2.02024 2.02770 2.11732 2.08837 2.07749 2.07759 2.12840 2.07701 1.97092 1.81277 1.91333 1.92982 1.94860 1.88186 2.10863 2.07586 2.09851 2.11198 2.07484 2.09636 2.12749 2.13528 2.02040 2.03730 2.18022 2.06566 2.08972 2.09368 2.09978 2.09007 2.09314 2.09998 2.09217 2.09036 2.09928 2.08604 2.08403 2.11311 2.10408 2.10513 2.07362 2.09033 2.10643 2.08640 2.10095 2.09587 2.08636 2.14318 1.94254 2.19738 2.13329 2.05092 2.09877 1.85596 1.85413 1.95677 1.87141 1.96130 1.95718 1.83995 1.92826 1.92776 1.93330 1.93176 1.90253 1.93120 1.93306 1.85198 1.91916 1.91471 1.91261 -1.24161 2.95027 0.94304 -3.12391 0.01398 -0.00891 -3.13783 -3.13049 1.06324 -1.04314 3.11159 -0.00862 -1.08057 1.05231 3.12670 -3.13196 -0.01089 0.00590 3.12698 2.45429 -1.80627 0.28887 -0.68360 1.33902 -2.84902 -0.00409 -3.12496 3.13386 0.01299 -0.00423 3.13499 -3.12592 0.01330 1.23480 -1.91186 -1.92730 1.20922 0.00047 -3.13782 3.12107 -0.01722 0.00064 3.13994 -3.13855 0.00075 -0.09012 3.06462 3.05623 -0.07222 0.04975 -3.11379 -3.09662 0.02302 -0.01012 3.12839 3.13492 -0.00975 -3.13002 0.04041 0.00782 -3.10493 0.00127 -3.13802 3.13955 0.00026 0.00767 3.14118 3.09312 -0.05655 -0.00960 3.13069 -3.09476 0.04552 -1.53779 0.55158 2.66125 1.54743 -2.64638 -0.53671 3.14060 0.00699 0.00208 -3.13152 0.00173 -3.13856 3.11499 -0.02530 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 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0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00010 0.00011 -0.00002 0.00001 0.00020 0.00020 0.00022 -0.00007 -0.00004 -0.00013 -0.00013 -0.00013 0.00000 -0.00002 0.00001 -0.00001 0.00023 0.00026 0.00021 0.00023 0.00026 0.00021 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00028 0.00027 0.00026 0.00026 -0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00022 0.00021 0.00021 0.00021 0.00020 0.00020 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00001 -0.00004 0.00002 -0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00003 -0.00004 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00008 0.00008 -0.00003 -0.00000 0.00027 0.00028 0.00030 -0.00007 -0.00007 -0.00014 -0.00015 -0.00015 -0.00006 -0.00007 -0.00001 -0.00003 0.00036 0.00040 0.00033 0.00031 0.00036 0.00029 0.00001 0.00001 0.00006 0.00005 -0.00000 -0.00000 0.00001 0.00002 0.00039 0.00042 0.00038 0.00041 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00018 -0.00015 -0.00021 -0.00018 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00003 3.30732 2.57090 2.55718 2.56123 2.71772 2.55295 2.55700 2.72027 2.53486 2.71173 2.29335 2.65230 2.85923 2.63934 2.64530 2.81674 2.06039 2.06550 2.62847 2.04870 2.62828 2.04836 2.79993 2.54706 2.66190 2.64619 2.63434 2.04850 2.04858 2.63667 2.62930 2.83276 2.61788 2.62598 2.03865 2.04417 2.04547 2.05536 2.05585 2.06254 2.06188 2.06767 2.06702 2.05632 2.08342 2.02026 2.02771 2.11730 2.08837 2.07751 2.07760 2.12841 2.07700 1.97094 1.81281 1.91336 1.92978 1.94856 1.88184 2.10862 2.07585 2.09852 2.11198 2.07484 2.09636 2.12748 2.13529 2.02041 2.03728 2.18021 2.06569 2.08972 2.09368 2.09978 2.09007 2.09313 2.09998 2.09220 2.09035 2.09926 2.08605 2.08404 2.11310 2.10407 2.10511 2.07365 2.09031 2.10642 2.08642 2.10093 2.09587 2.08638 2.14317 1.94256 2.19738 2.13328 2.05092 2.09879 1.85594 1.85412 1.95679 1.87140 1.96132 1.95718 1.83997 1.92827 1.92779 1.93328 1.93176 1.90250 1.93123 1.93308 1.85201 1.91913 1.91470 1.91259 -1.24162 2.95026 0.94302 -3.12383 0.01407 -0.00894 -3.13783 -3.13021 1.06352 -1.04284 3.11152 -0.00869 -1.08071 1.05215 3.12655 -3.13202 -0.01097 0.00589 3.12694 2.45465 -1.80588 0.28921 -0.68329 1.33938 -2.84873 -0.00408 -3.12495 3.13392 0.01304 -0.00424 3.13499 -3.12590 0.01332 1.23520 -1.91143 -1.92693 1.20963 0.00047 -3.13782 3.12107 -0.01721 0.00066 3.13996 -3.13853 0.00077 -0.09031 3.06446 3.05601 -0.07240 0.04973 -3.11382 -3.09661 0.02302 -0.01013 3.12838 3.13491 -0.00977 -3.13001 0.04045 0.00784 -3.10489 0.00126 -3.13804 3.13953 0.00024 0.00768 3.14119 3.09313 -0.05655 -0.00961 3.13068 -3.09477 0.04552 -1.53788 0.55150 2.66116 1.54734 -2.64647 -0.53680 3.14059 0.00699 0.00208 -3.13152 0.00173 -3.13857 3.11497 -0.02533 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.001454 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.595631e-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 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 20 21 22 24 26 26 26 27 27 27 19 25 25 25 11 15 23 26 24 27 23 10 11 12 13 14 28 29 16 30 17 31 23 24 19 20 17 32 33 21 22 25 21 22 34 35 36 37 38 39 40 41 42 43 1.7502 1.3605 1.3532 1.3553 1.4382 1.3509 1.3531 1.4395 1.3414 1.435 1.2136 1.4035 1.513 1.3967 1.3998 1.4906 1.0903 1.093 1.3909 1.0841 1.3908 1.0839 1.4817 1.3479 1.4086 1.4003 1.394 1.084 1.0841 1.3953 1.3914 1.499 1.3853 1.3896 1.0788 1.0817 1.0824 1.0876 1.0879 1.0914 1.0911 1.0942 1.0938 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 23 24 10 10 11 9 9 13 5 5 5 9 9 28 9 9 16 10 10 17 10 10 23 5 5 19 12 12 17 13 13 16 21 21 22 1 1 15 15 15 22 18 18 19 18 18 20 6 6 8 7 7 14 2 2 2 3 3 4 6 6 6 38 38 39 7 7 7 41 41 42 5 6 7 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 26 27 11 12 12 13 14 14 9 28 29 28 29 29 16 30 30 17 31 31 23 24 24 19 20 20 17 32 32 16 33 33 22 25 25 15 21 21 22 34 34 19 35 35 20 36 36 8 14 14 14 37 37 3 4 18 4 18 18 38 39 40 39 40 40 41 42 43 42 43 43 119.3713 115.7514 116.1786 121.3137 119.6546 119.0314 119.0373 121.9486 119.0039 112.9253 103.8641 109.6255 110.5704 111.6463 107.8224 120.8154 118.9379 120.2359 121.0078 118.8796 120.1125 121.8961 122.3426 115.7607 116.7284 124.9174 118.3538 119.732 119.959 120.3087 119.7522 119.9279 120.3198 119.8724 119.7689 120.2799 119.5216 119.4062 121.0721 120.555 120.6151 118.8097 119.767 120.6893 119.5421 120.3757 120.0847 119.5395 122.7954 111.2994 125.9007 122.2286 117.5092 120.2508 106.3384 106.2339 112.1148 107.2238 112.3744 112.138 105.4214 110.481 110.4526 110.7699 110.6814 109.0069 110.6499 110.7562 106.1109 109.9597 109.705 109.5843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 11 11 26 26 23 23 23 27 27 24 24 24 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 30 30 10 10 31 31 10 10 24 24 10 10 23 23 5 5 20 20 5 5 19 19 12 12 32 32 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 34 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 11 11 11 15 15 23 23 26 26 26 24 24 27 27 27 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 21 21 21 21 22 22 22 9 28 29 19 20 8 14 38 39 40 14 37 41 42 43 13 14 13 14 5 28 29 5 28 29 16 30 16 30 17 31 17 31 23 24 23 24 17 32 17 32 16 33 16 33 6 8 6 8 7 37 7 37 1 21 1 21 22 34 22 34 13 33 13 33 19 35 19 35 20 36 20 36 2 3 4 2 3 4 18 35 18 35 18 36 18 -71.1391 169.0379 54.0325 -178.9869 0.8012 -0.5103 -179.7846 -179.3638 60.9193 -59.7675 178.2812 -0.4938 -61.9121 60.2927 179.1467 -179.4484 -0.624 0.3381 179.1625 140.6203 -103.4919 16.5512 -39.1675 76.7203 -163.2366 -0.2344 -179.047 179.557 0.7444 -0.2425 179.6216 -179.1019 0.7622 70.749 -109.5414 -110.4263 69.2834 0.0267 -179.7841 178.8239 -0.9869 0.0367 179.9055 -179.8257 0.043 -5.1636 175.5895 175.1088 -4.1381 2.8506 -178.4073 -177.4231 1.319 -0.5797 179.2437 179.6177 -0.5589 -179.3371 2.3155 0.4479 -177.8996 0.073 -179.7952 179.8831 0.0149 0.4394 179.9763 177.2229 -3.2402 -0.5499 179.3752 -177.3167 2.6084 -88.1089 31.6035 152.4785 88.6612 -151.6264 -30.7514 179.9429 0.4007 0.1193 -179.423 0.0991 -179.8264 178.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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9.708389 8.211957 4.910726 1.793585 0.000000 9.248070 11.770467 12.030320 11.191888 6.502310 2.088160 6.259069 2.640737 5.182813 4.696394 5.123434 6.202492 5.391933 4.029415 7.432907 6.740024 6.380377 9.782832 8.743294 7.400840 9.822924 8.651726 2.660352 4.987023 11.132081 1.091101 7.288332 4.687509 4.841839 6.811233 5.436474 7.660592 7.089659 6.564561 10.805280 8.853439 4.956620 1.792344 1.776922 0.000000 8.051537 6.477546 6.958090 5.145950 6.041281 6.085996 2.088989 4.911271 5.475776 4.772999 5.557991 6.522395 5.319511 3.947576 5.420754 6.929949 6.392075 5.317055 6.420605 4.115854 6.382944 4.053405 4.881841 2.675385 5.855700 7.183995 1.094161 6.479659 4.781701 7.216960 5.180397 7.873441 7.014162 3.442166 7.362614 3.308177 2.552053 8.044559 7.135522 7.432126 0.000000 9.301653 7.626938 8.445842 6.561474 7.029458 6.142908 2.090028 4.906067 5.838546 4.778072 6.292948 6.815981 4.917970 3.956045 6.582261 6.912686 6.048734 6.708667 7.705429 5.300629 7.764024 5.382974 4.901928 2.665403 7.239153 7.244936 1.093816 7.150096 5.624276 7.692517 4.427836 7.852696 6.455589 4.437903 8.775662 4.613862 2.526674 8.121263 7.406454 7.268884 1.791845 0.000000 8.337922 5.942113 6.962927 5.048544 6.437502 6.712025 2.027307 5.921955 5.533243 4.755643 6.024146 6.285417 4.862400 4.379504 5.717424 6.367483 5.706606 5.325043 6.651076 4.341666 6.493835 4.091810 5.630775 3.237550 5.696435 7.978694 1.088158 7.028717 5.516222 7.049353 4.644255 7.190016 6.119708 3.716791 7.448407 3.191213 3.550639 8.732429 8.141488 8.208600 1.784427 1.782820 0.000000 C19H16ClF3O4 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4883,-3.5261,-.6025;4.9626,1.3436,1.2282;5.6703,.6772,-.7141;4.4335,2.4658,-.5548;.002,-2.0426,-.5335;-4.3354,-.7337,-.9105;-1.4036,2.7466,.2326;-4.3751,1.1486,-2.1506;-1.7576,-.9791,.8177;-2.5082,.2005,.9397;-1.3313,-1.5036,-.536;-1.3895,-1.6857,1.9649;-2.867,.6486,2.2164;-2.9128,1.0043,-.2486;1.0555,-1.204,-.4234;-1.7535,-1.2323,3.2285;-2.4953,-.0588,3.3547;3.3675,.3735,-.2373;2.3365,-1.7892,-.4491;.9623,.187,-.2917;3.4796,-1.012,-.3586;2.1092,.9661,-.1986;-3.9375,.5255,-1.2057;-2.3774,2.2114,-.5189;4.6017,1.2089,-.0765;-5.3295,-1.2969,-1.7862;-.9022,4.0213,-.1949;-1.9539,-2.348,-.8331;-1.4159,-.7368,-1.3103;-.7965,-2.587,1.8582;-3.4413,1.5633,2.3079;-1.4574,-1.7898,4.1097;-2.7814,.305,4.335;-.0005,.6701,-.234;4.4512,-1.4865,-.3903;2.018,2.0397,-.0944;-2.7164,2.7805,-1.3815;-5.5308,-2.2914,-1.3937;-4.9504,-1.3535,-2.8081;-6.235,-.6882,-1.7763;-.454,3.9456,-1.1902;-1.7,4.7696,-.2007;-.1414,4.3049,.5295; 0.2450918 0.1035209 0.0901724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 718 720 720 720 MxSgAt= 43 MxSgA2= 43. 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= 698 RedAO= T EigKep= 1.19D-06 NBF= 698 NBsUse= 692 1.00D-06 EigRej= 9.75D-07 NBFU= 692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 43 MxSgA2= 43. 1 -1.51542624e+00 6.52842321e-01 3.04421062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 9 9 9 8 8 8 8 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 -0.007792760 0.006399358 -0.010733104 -0.003892288 0.011612872 0.012421925 -0.014177424 -0.004723134 -0.003750242 0.006570088 -0.011245945 0.007530145 -0.003035151 0.004772324 -0.008779419 -0.004248076 0.012707668 -0.003569382 -0.005588634 0.007918264 0.004559151 0.007511448 -0.013878295 -0.004684561 -0.000292674 -0.000336269 -0.001696437 0.000373325 -0.001436740 0.000075584 0.010174972 -0.003127291 -0.003832044 -0.004107997 0.002338037 -0.002192533 0.004611684 -0.000752080 0.002604365 0.000394472 0.001328106 -0.001262376 -0.001881977 -0.002547143 0.004111425 -0.002023723 0.005040367 0.000899224 0.002856957 0.002893722 0.003387723 0.000538674 -0.000128145 -0.001421629 0.000726018 -0.002238152 0.004542428 0.006301622 -0.001592436 0.002373391 -0.005955476 0.000486061 0.000337152 0.004040020 -0.002400940 0.004354749 -0.004879773 -0.000163018 0.011001896 0.004686821 -0.005298990 -0.006158202 0.007411313 0.002791384 -0.011134121 0.004608301 -0.000024825 -0.011827975 -0.000492687 -0.008535729 0.008649451 0.000003705 0.000390934 -0.000641666 -0.000481541 0.000147392 0.000154183 -0.001266169 -0.001006653 -0.000867762 0.000821926 -0.000834354 0.000617031 -0.000527446 0.001461864 0.000332268 0.000855630 0.000934622 0.001007468 0.000703678 0.000120112 -0.000569910 -0.000669815 -0.000752666 0.000965620 -0.000972391 -0.001020090 0.001523574 -0.000065884 0.000127886 0.000055726 -0.000687282 0.001772102 -0.000121058 -0.001289081 -0.001754481 0.001458879 0.001000375 -0.000868547 0.002076071 -0.001217224 -0.000487023 -0.001944615 0.002150907 0.000546471 -0.000593226 -0.000796463 0.001363403 0.000740832 0.014177424 0.004725147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1794.71263720385 -1794.71264087829 -0.000003674440 -1794.71264084538 0.000000032914 -1794.71264092717 -0.000000081791 -1794.71264093198 -0.000000004811 -1794.71264093303 -0.000000001050 -1794.71264093306 -0.000000000025 -1794.71264093296 0.000000000101 -1794.71264093282 0.000000000140 -1794.71264093 9 1.788688881905e+03 -9.581503757274e+03 3.318209197730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773802981 LenY= 3773276631 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) PT194588.800S Wed May 4 04:37:55 2022 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 Cl F F F O O O O 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 0.370931 -0.065813 -0.109463 -0.120851 0.007194 -0.051321 -0.009101 -0.293590 0.605061 0.265873 -0.394385 -0.183348 -0.252291 -0.164109 -0.762975 -0.238875 -0.322947 -1.019627 0.201922 0.047226 -0.039260 -0.212714 -0.009801 -0.224920 0.911986 -0.171139 -0.220623 0.190784 0.153216 0.134474 0.116281 0.126888 0.127066 0.199438 0.156272 0.139178 0.153172 0.158096 0.162639 0.160641 0.155474 0.154529 0.168807 -0.00000 -101.55955 -24.71613 -24.71567 -24.70995 -19.19482 -19.17965 -19.17615 -19.11700 -10.43339 -10.31370 -10.26702 -10.26618 -10.25476 -10.24985 -10.24656 -10.23437 -10.21111 -10.20765 -10.20474 -10.20284 -10.20252 -10.19802 -10.19711 -10.18690 -10.18605 -10.18536 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2.53716 2.54328 2.55691 2.56542 2.57241 2.58331 2.59429 2.60513 2.61646 2.63000 2.64113 2.64932 2.66285 2.67488 2.68381 2.69330 2.69943 2.70584 2.72152 2.72456 2.74292 2.74603 2.76207 2.77386 2.77733 2.78655 2.79349 2.80364 2.80753 2.81546 2.82314 2.82938 2.84179 2.84654 2.85405 2.86015 2.86663 2.87723 2.88622 2.89280 2.91424 2.92217 2.93504 2.96032 2.97954 2.98462 2.98681 3.02238 3.02637 3.02817 3.03043 3.04586 3.07768 3.08526 3.09736 3.11619 3.12374 3.13962 3.14972 3.16335 3.17875 3.18725 3.20198 3.20939 3.22224 3.22348 3.23591 3.28256 3.30120 3.34518 3.35195 3.37043 3.37927 3.39982 3.41684 3.42828 3.46576 3.51199 3.55321 3.56342 3.57434 3.58204 3.60998 3.64611 3.66658 3.71796 3.74207 3.74989 3.75698 3.76001 3.76555 3.76982 3.77207 3.78175 3.78452 3.79205 3.84118 3.84551 3.87141 3.87225 3.92146 3.92751 3.96568 4.01528 4.03161 4.04767 4.06590 4.07619 4.08316 4.10806 4.11660 4.14055 4.16853 4.17864 4.19999 4.20227 4.24718 4.32568 4.34425 4.39831 4.70040 4.84073 4.85225 4.90917 4.93630 5.05349 5.06069 5.08330 5.09853 5.22647 5.39430 5.41145 5.42381 5.63676 5.77561 5.81308 5.86816 6.32956 6.34337 6.36804 6.38120 6.39524 6.40986 6.46990 6.72889 6.74074 9.81155 23.48461 23.60052 23.63903 23.73721 23.85544 23.87172 23.89443 23.90169 23.91598 23.92399 23.97554 23.99187 24.02598 24.05481 24.07540 24.09410 24.15995 24.17383 24.21360 25.87866 26.21763 26.66833 49.90183 49.92576 49.97282 50.04113 66.75646 66.76338 66.81825 215.80844 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 Cl F F F O O O O 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 0.402134 -0.076723 -0.116699 -0.121857 -0.011080 -0.064166 -0.016413 -0.286874 0.676903 0.252330 -0.422777 -0.181202 -0.297698 -0.082411 -0.765387 -0.264662 -0.301813 -0.829577 0.198294 0.072810 -0.172755 -0.211779 -0.094119 -0.233963 0.845030 -0.161604 -0.213788 0.193165 0.152644 0.137638 0.118708 0.129176 0.129031 0.192808 0.160200 0.141982 0.156579 0.158867 0.162904 0.162425 0.156538 0.156606 0.170574 -0.00000 -1.55548886e+00 6.83663767e-01 2.59102973e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9537 1.7377 0.6586 4.3686 -177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438 -14.1833 13.3667 0.8166 1.2314 -3.2069 1.5438 -43.9555 99.6560 20.2489 -18.6390 -69.2012 0.7480 14.3703 -9.3509 -5.2420 -32.9217 -9901.6363 -3175.3935 -1818.6806 151.5603 62.6359 45.5945 -13.3228 -58.0034 21.7627 -2201.0087 -2013.1550 -895.4628 176.6325 41.0423 83.2158 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1794.7126409 7.648E-9 8.013E-6 -7.5352949,2.8606558,4.6746392,-0.6995953,7.3961471,-3.7950206 C01 [X(C19H16Cl1F3O4)] 1.716917 0.0325029 0.0722188 -0.000000248 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0.000005030 -0.000000052 0.000001347 0.000001270 0.000001202 0.000000366 0.000000090 -0.000000754 0.000000182 -0.000000744 0.000001106 -0.000000615 -0.000000088 -0.000000842 -0.000000027 0.000000021 0.000000128 -0.000001683 -0.000000458 0.000002406 -0.000002747 0.000002092 -0.000002073 0.000003034 -0.000003363 0.000000678 -0.000000429 -0.000002090 0.000001448 0.000002568 0.000000519 -0.000001575 -0.000000791 -0.000000090 0.000000501 -0.000001682 -0.000002479 -0.000002575 -0.000002238 0.000001017 -0.000001142 0.000002234 -0.000000543 -0.000002157 0.000000237 0.000001885 -0.000002320 0.000001426 384.64910959999975 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Gaussian 16 GINC-BELVIS28 APULGAR Optimization flufenoxystrobin CONF41 gas EM64L-G16RevC.01 123 C1[X(C19H16ClF3O4)] 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.547,1.1351,-2.1076;-3.7789,-.3628,3.4504;-4.8983,-1.6837,2.139;-3.0685,-2.3847,3.0954;-.694,.6868,-1.8937;3.745,.2022,-2.7476;2.4914,-1.1518,1.5662;4.3531,-1.8547,-2.0535;1.4761,1.4347,-1.0082;2.625,.978,-.3438;.7349,.5557,-1.9917;.9996,2.7235,-.7581;3.2669,1.8273,.5653;3.1673,-.3937,-.5581;-1.3336,.1804,-.8169;1.6467,3.5596,.1457;2.7857,3.1088,.8112;-2.8426,-.8313,1.3202;-2.7349,.3205,-.7885;-.7082,-.4683,.255;-3.4822,-.1795,.2653;-1.458,-.9677,1.313;3.8214,-.7874,-1.828;3.1005,-1.3515,.3879;-3.6439,-1.3172,2.4903;4.3483,-.0816,-4.0234;2.4637,-2.2722,2.4624;.9552,.8568,-3.0162;1.0153,-.4952,-1.8841;.1023,3.0588,-1.2659;4.1503,1.4697,1.0816;1.2628,4.5561,.3318;3.2956,3.7513,1.52;.3657,-.5659,.2872;-4.558,-.0663,.2573;-.9574,-1.4638,2.1345;3.5304,-2.3336,.2046;4.2019,.817,-4.619;3.864,-.94,-4.4924;5.4115,-.2953,-3.9033;1.9117,-3.1068,2.0198;3.4789,-2.5896,2.7177;1.9525,-1.9288,3.3595; Optimization flufenoxystrobin CONF41 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 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/gas/CONF41/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 1 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 20 20 21 22 24 26 26 26 27 27 27 19 25 25 25 11 15 23 26 24 27 23 10 11 12 13 14 28 29 16 30 17 31 23 24 19 20 17 32 33 21 22 25 21 22 34 35 36 37 38 39 40 41 42 43 1.7502 1.3605 1.3532 1.3553 1.4382 1.3509 1.3531 1.4395 1.3414 1.435 1.2136 1.4035 1.513 1.3967 1.3998 1.4906 1.0903 1.093 1.3909 1.0841 1.3908 1.0839 1.4817 1.3479 1.4086 1.4003 1.394 1.084 1.0841 1.3953 1.3914 1.499 1.3853 1.3896 1.0788 1.0817 1.0824 1.0876 1.0879 1.0914 1.0911 1.0942 1.0938 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 23 24 10 10 11 9 9 13 5 5 5 9 9 28 9 9 16 10 10 17 10 10 23 5 5 19 12 12 17 13 13 16 21 21 22 1 1 15 15 15 22 18 18 19 18 18 20 6 6 8 7 7 14 2 2 2 3 3 4 6 6 6 38 38 39 7 7 7 41 41 42 5 6 7 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 26 27 11 12 12 13 14 14 9 28 29 28 29 29 16 30 30 17 31 31 23 24 24 19 20 20 17 32 32 16 33 33 22 25 25 15 21 21 22 34 34 19 35 35 20 36 36 8 14 14 14 37 37 3 4 18 4 18 18 38 39 40 39 40 40 41 42 43 42 43 43 119.3713 115.7514 116.1786 121.3137 119.6546 119.0314 119.0373 121.9486 119.0039 112.9253 103.8641 109.6255 110.5704 111.6463 107.8224 120.8154 118.9379 120.2359 121.0078 118.8796 120.1125 121.8961 122.3426 115.7607 116.7284 124.9174 118.3538 119.732 119.959 120.3087 119.7522 119.9279 120.3198 119.8724 119.7689 120.2799 119.5216 119.4062 121.0721 120.555 120.6151 118.8097 119.767 120.6893 119.5421 120.3757 120.0847 119.5395 122.7954 111.2994 125.9007 122.2286 117.5092 120.2508 106.3384 106.2339 112.1148 107.2238 112.3744 112.138 105.4214 110.481 110.4526 110.7699 110.6814 109.0069 110.6499 110.7562 106.1109 109.9597 109.705 109.5843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 11 11 26 26 23 23 23 27 27 24 24 24 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 30 30 10 10 31 31 10 10 24 24 10 10 23 23 5 5 20 20 5 5 19 19 12 12 32 32 22 22 25 25 21 21 25 25 21 21 21 22 22 22 1 1 15 15 15 15 34 34 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 15 15 23 23 26 26 26 24 24 27 27 27 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 25 25 25 25 25 25 21 21 21 21 22 22 22 22 9 28 29 19 20 8 14 38 39 40 14 37 41 42 43 13 14 13 14 5 28 29 5 28 29 16 30 16 30 17 31 17 31 23 24 23 24 17 32 17 32 16 33 16 33 6 8 6 8 7 37 7 37 1 21 1 21 22 34 22 34 13 33 13 33 19 35 19 35 20 36 20 36 2 3 4 2 3 4 18 35 18 35 18 36 18 36 -71.1391 169.0379 54.0325 -178.9869 0.8012 -0.5103 -179.7846 -179.3638 60.9193 -59.7675 178.2812 -0.4938 -61.9121 60.2927 179.1467 -179.4484 -0.624 0.3381 179.1625 140.6203 -103.4919 16.5512 -39.1675 76.7203 -163.2366 -0.2344 -179.047 179.557 0.7444 -0.2425 179.6216 -179.1019 0.7622 70.749 -109.5414 -110.4263 69.2834 0.0267 -179.7841 178.8239 -0.9869 0.0367 179.9055 -179.8257 0.043 -5.1636 175.5895 175.1088 -4.1381 2.8506 -178.4073 -177.4231 1.319 -0.5797 179.2437 179.6177 -0.5589 -179.3371 2.3155 0.4479 -177.8996 0.073 -179.7952 179.8831 0.0149 0.4394 179.9763 177.2229 -3.2402 -0.5499 179.3752 -177.3167 2.6084 -88.1089 31.6035 152.4785 88.6612 -151.6264 -30.7514 179.9429 0.4007 0.1193 -179.423 0.0991 -179.8264 178.476 -1.4495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00186 0.00227 0.00278 0.00443 0.00531 0.00636 0.01001 0.01370 0.01515 0.01628 0.01719 0.01733 0.01743 0.01802 0.01939 0.02031 0.02141 0.02167 0.02389 0.02439 0.02471 0.02599 0.02648 0.02703 0.02788 0.02837 0.02912 0.03088 0.03641 0.04623 0.05862 0.07186 0.08172 0.08299 0.08432 0.08575 0.08602 0.10043 0.11071 0.11631 0.11804 0.11839 0.12086 0.12235 0.12382 0.12423 0.12508 0.12714 0.12928 0.13494 0.14322 0.16142 0.18049 0.18318 0.18426 0.18512 0.18558 0.18640 0.18770 0.19009 0.19124 0.19177 0.19332 0.19400 0.19810 0.20935 0.21661 0.21868 0.22597 0.22999 0.23351 0.23655 0.24363 0.24511 0.24817 0.25929 0.26391 0.27648 0.28519 0.29619 0.31773 0.32384 0.32928 0.33153 0.33247 0.33387 0.33609 0.33679 0.34006 0.34140 0.34520 0.34538 0.34630 0.35149 0.35301 0.35626 0.35677 0.35737 0.35989 0.36164 0.36288 0.36421 0.36696 0.36786 0.40285 0.40641 0.41563 0.41847 0.43615 0.44760 0.45289 0.46060 0.46251 0.46421 0.47310 0.48613 0.49965 0.50640 0.51389 0.59586 0.65193 0.82263 Angle between quadratic step and forces= 78.51 degrees. 1 2 0.00067733 0.00000019 0.00000015 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 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 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 3.30732 2.57089 2.55716 2.56120 2.71779 2.55291 2.55701 2.72031 2.53484 2.71177 2.29334 2.65230 2.85921 2.63935 2.64531 2.81674 2.06039 2.06549 2.62847 2.04871 2.62828 2.04836 2.79995 2.54708 2.66191 2.64621 2.63435 2.04850 2.04858 2.63668 2.62931 2.83278 2.61789 2.62598 2.03865 2.04417 2.04547 2.05536 2.05585 2.06254 2.06188 2.06767 2.06701 2.05632 2.08342 2.02024 2.02770 2.11732 2.08837 2.07749 2.07759 2.12840 2.07701 1.97092 1.81277 1.91333 1.92982 1.94860 1.88186 2.10863 2.07586 2.09851 2.11198 2.07484 2.09636 2.12749 2.13528 2.02040 2.03730 2.18022 2.06566 2.08972 2.09368 2.09978 2.09007 2.09314 2.09998 2.09217 2.09036 2.09928 2.08604 2.08403 2.11311 2.10408 2.10513 2.07362 2.09033 2.10643 2.08640 2.10095 2.09587 2.08636 2.14318 1.94254 2.19738 2.13329 2.05092 2.09877 1.85596 1.85413 1.95677 1.87141 1.96130 1.95718 1.83995 1.92826 1.92776 1.93330 1.93176 1.90253 1.93120 1.93306 1.85198 1.91916 1.91471 1.91261 -1.24161 2.95027 0.94304 -3.12391 0.01398 -0.00891 -3.13783 -3.13049 1.06324 -1.04314 3.11159 -0.00862 -1.08057 1.05231 3.12670 -3.13196 -0.01089 0.00590 3.12698 2.45429 -1.80627 0.28887 -0.68360 1.33902 -2.84902 -0.00409 -3.12496 3.13386 0.01299 -0.00423 3.13499 -3.12592 0.01330 1.23480 -1.91186 -1.92730 1.20922 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Displacement|RMS Displacement| 0.000027 0.000004 0.002757 0.000677 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.550532e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 725 A 698 A 698 1117 725 103 103 2679.9425331300 43 43 43 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 -0.0494964242 0.000000 5.760918 0.000000 5.273036 2.172033 0.000000 6.299938 2.172258 2.180406 0.000000 2.895981 6.259204 6.289542 6.321727 0.000000 7.379280 9.764361 10.106521 9.341155 4.546251 0.000000 7.429005 6.594633 7.430932 5.896727 5.049628 4.691925 0.000000 8.447157 9.932162 10.158473 9.048379 5.653137 2.254454 4.130689 0.000000 5.150801 7.122147 7.762898 7.216748 2.460266 3.113231 3.787962 4.493314 0.000000 6.421054 7.563260 8.357564 7.453337 3.674627 2.763103 2.863959 3.732843 1.403537 0.000000 4.322497 7.129750 7.335519 6.999313 1.438192 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0.000000 C19H16ClF3O4 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4883,-3.5261,-.6025;4.9626,1.3436,1.2282;5.6703,.6772,-.7141;4.4335,2.4658,-.5548;.002,-2.0426,-.5335;-4.3354,-.7337,-.9105;-1.4036,2.7466,.2326;-4.3751,1.1486,-2.1506;-1.7576,-.9791,.8177;-2.5082,.2005,.9397;-1.3313,-1.5036,-.536;-1.3895,-1.6857,1.9649;-2.867,.6486,2.2164;-2.9128,1.0043,-.2486;1.0555,-1.204,-.4234;-1.7535,-1.2323,3.2285;-2.4953,-.0588,3.3547;3.3675,.3735,-.2373;2.3365,-1.7892,-.4491;.9623,.187,-.2917;3.4796,-1.012,-.3586;2.1092,.9661,-.1986;-3.9375,.5255,-1.2057;-2.3774,2.2114,-.5189;4.6017,1.2089,-.0765;-5.3295,-1.2969,-1.7862;-.9022,4.0213,-.1949;-1.9539,-2.348,-.8331;-1.4159,-.7368,-1.3103;-.7965,-2.587,1.8582;-3.4413,1.5633,2.3079;-1.4574,-1.7898,4.1097;-2.7814,.305,4.335;-.0005,.6701,-.234;4.4512,-1.4865,-.3903;2.018,2.0397,-.0944;-2.7164,2.7805,-1.3815;-5.5308,-2.2914,-1.3937;-4.9504,-1.3535,-2.8081;-6.235,-.6882,-1.7763;-.454,3.9456,-1.1902;-1.7,4.7696,-.2007;-.1414,4.3049,.5295; 0.2450918 0.1035209 0.0901724 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= 698 RedAO= T EigKep= 1.19D-06 NBF= 698 NBsUse= 692 1.00D-06 EigRej= 9.75D-07 NBFU= 692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1794.71264093287 -1794.71264093 1 1.788688881853e+03 -9.581503753904e+03 3.318209194412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773802981 LenY= 3773276631 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13312 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.41% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 6.07D-14 1.00D-09 XBig12= 3.20D+02 6.75D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 6.07D-14 1.00D-09 XBig12= 9.50D+01 1.47D+00. 129 vectors produced by pass 2 Test12= 6.07D-14 1.00D-09 XBig12= 8.62D-01 7.54D-02. 129 vectors produced by pass 3 Test12= 6.07D-14 1.00D-09 XBig12= 4.47D-03 5.69D-03. 129 vectors produced by pass 4 Test12= 6.07D-14 1.00D-09 XBig12= 1.41D-05 3.57D-04. 122 vectors produced by pass 5 Test12= 6.07D-14 1.00D-09 XBig12= 2.89D-08 1.43D-05. 61 vectors produced by pass 6 Test12= 6.07D-14 1.00D-09 XBig12= 4.12D-11 3.97D-07. 3 vectors produced by pass 7 Test12= 6.07D-14 1.00D-09 XBig12= 5.64D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 831 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.484 4.683 272.300 4.228 -2.375 213.343 369.622 0.354 441.211 12.748 -1.168 332.342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138292.500S Wed May 4 07:02:02 2022 -101.55955 -24.71613 -24.71567 -24.70995 -19.19482 -19.17965 -19.17615 -19.11700 -10.43339 -10.31370 -10.26702 -10.26618 -10.25476 -10.24985 -10.24656 -10.23437 -10.21111 -10.20765 -10.20474 -10.20284 -10.20252 -10.19802 -10.19711 -10.18690 -10.18605 -10.18536 -10.18460 -9.47406 -7.23885 -7.22891 -7.22832 -1.31931 -1.23417 -1.22785 -1.11914 -1.11009 -1.09477 -1.02967 -0.90835 -0.88272 -0.86054 -0.83124 -0.80509 -0.78460 -0.76461 -0.75955 -0.75223 -0.72933 -0.71920 -0.69548 -0.64392 -0.64149 -0.63784 -0.61477 -0.60765 -0.59764 -0.59734 -0.57572 -0.57374 -0.56014 -0.55010 -0.52935 -0.52074 -0.51660 -0.50541 -0.49603 -0.48998 -0.48466 -0.48062 -0.47596 -0.47408 -0.47129 -0.46097 -0.45532 -0.45485 -0.45158 -0.44584 -0.43953 -0.43277 -0.43085 -0.42893 -0.41961 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3.20939 3.22224 3.22348 3.23591 3.28256 3.30120 3.34518 3.35195 3.37043 3.37927 3.39982 3.41684 3.42828 3.46576 3.51199 3.55321 3.56342 3.57434 3.58204 3.60998 3.64611 3.66658 3.71796 3.74207 3.74989 3.75698 3.76001 3.76555 3.76982 3.77207 3.78175 3.78452 3.79205 3.84118 3.84551 3.87141 3.87225 3.92146 3.92751 3.96568 4.01528 4.03161 4.04767 4.06590 4.07619 4.08316 4.10806 4.11660 4.14055 4.16853 4.17864 4.19999 4.20227 4.24718 4.32568 4.34425 4.39831 4.70040 4.84073 4.85225 4.90917 4.93630 5.05349 5.06069 5.08330 5.09853 5.22647 5.39430 5.41145 5.42381 5.63676 5.77561 5.81308 5.86816 6.32956 6.34337 6.36804 6.38120 6.39524 6.40986 6.46990 6.72889 6.74074 9.81155 23.48461 23.60052 23.63903 23.73721 23.85544 23.87172 23.89443 23.90169 23.91598 23.92399 23.97554 23.99187 24.02598 24.05481 24.07540 24.09410 24.15995 24.17383 24.21360 25.87866 26.21763 26.66833 49.90183 49.92576 49.97282 50.04113 66.75646 66.76338 66.81825 215.80844 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 Cl F F F O O O O 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 0.402134 -0.076723 -0.116699 -0.121857 -0.011080 -0.064166 -0.016413 -0.286874 0.676902 0.252329 -0.422777 -0.181202 -0.297698 -0.082411 -0.765387 -0.264662 -0.301812 -0.829577 0.198294 0.072810 -0.172755 -0.211779 -0.094119 -0.233963 0.845030 -0.161604 -0.213788 0.193165 0.152644 0.137638 0.118708 0.129176 0.129031 0.192808 0.160200 0.141982 0.156579 0.158867 0.162904 0.162425 0.156538 0.156606 0.170574 -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 F F F O O O O C C C C C C C C C C C C C C C C C C C 0.402134 -0.076723 -0.116699 -0.121857 -0.011080 -0.064166 -0.016413 -0.286874 0.676902 0.252329 -0.076968 -0.043565 -0.178989 -0.082411 -0.765387 -0.135486 -0.172782 -0.829577 0.198294 0.265617 -0.012554 -0.069797 -0.094119 -0.077384 0.845030 0.322592 0.269930 0.00000 -1.55548795e+00 6.83663997e-01 2.59103042e-01 2.70483564e+02 4.68292726e+00 2.72300141e+02 4.22839818e+00 -2.37459201e+00 2.13342625e+02 0.0003 0.0008 0.0008 0.2059 2.1867 4.0235 12.1584 14.6871 21.8687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1554 14.6852 21.8595 27.0062 34.4120 48.4704 63.0796 70.6734 80.3274 89.3701 111.3909 120.8013 134.5413 145.4933 149.4029 159.8249 164.0737 205.7150 209.1567 246.3219 274.3001 295.0302 300.7490 301.7735 314.6973 338.4419 372.0151 381.3963 399.0208 404.3780 416.9495 432.7077 450.6788 459.8385 515.3404 525.9886 544.2104 581.0274 590.0837 617.5241 629.9381 636.4146 652.9903 704.8109 712.1951 735.3665 743.8200 760.4652 785.1521 789.3875 802.5161 830.2122 831.9019 857.1709 892.4682 909.4519 932.7587 955.9025 962.1690 970.4474 1004.4792 1019.7544 1020.5562 1026.0198 1058.7085 1074.6053 1081.8714 1090.8245 1100.9440 1128.4486 1131.6435 1152.2731 1171.0518 1172.9581 1194.3000 1198.1993 1199.1705 1211.6688 1220.0243 1258.0022 1273.1815 1282.8075 1298.1118 1302.6122 1314.1495 1322.5625 1334.5212 1347.7576 1397.7852 1406.6864 1435.1374 1469.5843 1476.7813 1481.4227 1482.9938 1496.5178 1497.0151 1497.4303 1502.7122 1522.8122 1533.5078 1606.7498 1614.2042 1641.1012 1644.7968 1668.2595 1753.6585 3017.4666 3044.4354 3050.1963 3086.5548 3104.9148 3117.0260 3144.5918 3148.8368 3152.5884 3162.4902 3171.9761 3181.2536 3190.4565 3197.5379 3209.0439 3247.7750 14.3757 7.6430 7.1403 4.5255 7.5464 4.4183 3.3511 4.7195 5.2851 2.6620 3.4214 5.4949 1.7239 3.2903 2.3274 6.4689 2.1039 4.7878 6.2780 5.3540 7.7340 6.5462 5.3882 4.2081 4.1772 5.4326 3.6347 4.8779 7.6746 6.8201 7.9770 8.6781 3.3440 3.3862 4.6322 8.1667 5.7784 6.9401 5.7482 7.6908 5.6535 4.5189 5.2525 5.9376 6.1896 4.4698 5.1957 1.6857 6.0633 4.6241 3.1701 1.6881 3.4444 7.1815 1.4037 1.4163 6.0183 1.5142 1.3319 1.3899 1.3107 4.2035 2.5874 6.9977 3.5242 4.4190 3.2937 4.1801 5.4262 3.3393 4.5862 2.5896 1.2636 1.2805 1.1367 1.4337 1.4636 1.6751 2.2667 1.6663 2.3590 1.6967 2.1134 3.8141 3.4472 4.0473 2.6494 2.8115 1.4743 1.4941 3.5121 1.1959 1.5082 1.6371 1.0458 1.0441 1.0506 1.0509 1.1182 2.4268 2.9562 6.9373 6.0788 5.8800 5.7570 6.6324 10.5524 1.0331 1.0298 1.0631 1.1076 1.1020 1.1069 1.0996 1.0942 1.1066 1.0857 1.0891 1.0934 1.0980 1.0907 1.0920 1.0902 0.0013 0.0010 0.0020 0.0019 0.0053 0.0061 0.0079 0.0139 0.0201 0.0125 0.0250 0.0472 0.0184 0.0410 0.0306 0.0974 0.0334 0.1194 0.1618 0.1914 0.3429 0.3357 0.2871 0.2258 0.2437 0.3666 0.2964 0.4181 0.7199 0.6571 0.8171 0.9573 0.4002 0.4219 0.7248 1.3312 1.0083 1.3804 1.1793 1.7279 1.3218 1.0784 1.3196 1.7378 1.8498 1.4241 1.6937 0.5744 2.2023 1.6977 1.2029 0.6855 1.4044 3.1089 0.6587 0.6902 3.0851 0.8152 0.7265 0.7712 0.7792 2.5755 1.5877 4.3403 2.3274 3.0066 2.2713 2.9306 3.8751 2.5053 3.4604 2.0258 1.0210 1.0380 0.9553 1.2128 1.2400 1.4490 1.9878 1.5537 2.2530 1.6450 2.0982 3.8130 3.5075 4.1711 2.7800 3.0089 1.6971 1.7420 4.2619 1.5218 1.9379 2.1169 1.3552 1.3777 1.3872 1.3884 1.4877 3.3156 4.0960 10.5521 9.3322 9.3303 9.1764 10.8754 19.1202 5.5424 5.6235 5.8273 6.2173 6.2597 6.3364 6.4065 6.3919 6.4798 6.3977 6.4561 6.5195 6.5848 6.5701 6.6254 6.7756 0.0430 0.1606 0.1352 0.7299 0.0167 4.9557 0.6754 0.5052 0.1327 0.3087 1.1987 0.9597 1.5017 1.2037 0.2654 0.6719 0.2744 1.9286 1.6519 1.9504 0.1363 4.2721 4.0633 10.0022 6.8336 6.4160 2.5448 1.8482 2.9272 6.7042 1.0673 3.4460 3.4123 10.4402 1.4120 0.0075 2.0638 1.7462 1.3998 21.8732 7.8296 3.6184 18.0449 14.1476 16.3760 2.5149 9.5261 47.3570 26.2847 9.7234 6.9186 28.4494 5.3011 24.6534 1.1807 24.0974 0.6814 3.6091 0.5751 3.2808 0.4217 34.2301 18.9083 84.0183 9.6282 141.4230 23.1198 180.6904 168.7152 147.2072 144.4376 451.8029 0.9477 0.8153 0.8581 10.0636 14.3268 88.5904 86.2887 75.4003 427.2436 56.0984 138.8750 67.3798 59.1100 168.7916 120.7501 87.8153 17.0102 8.6390 32.2495 15.3324 10.4574 2.2118 9.3970 11.7008 21.8459 5.5768 10.3161 13.4184 65.7242 4.7539 5.0276 42.2884 18.6708 305.0881 306.5940 62.2849 40.2716 23.9021 27.6676 7.9464 17.0449 5.2606 3.6581 11.4571 0.1829 4.8661 13.8826 15.4072 1.5443 0.6202 2.4396 0.01 0.02 -0.05 0.33 -0.42 0.00 -0.08 0.16 -0.34 -0.05 0.11 0.44 0.01 0.03 0.04 -0.04 -0.04 0.02 -0.03 -0.00 -0.10 -0.07 -0.07 -0.02 -0.00 0.04 0.01 -0.04 0.02 -0.01 0.02 0.03 0.02 0.00 0.07 0.03 -0.06 0.04 -0.03 -0.04 -0.01 -0.04 0.02 0.02 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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;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.547,1.1351,-2.1076;-3.7789,-.3628,3.4504;-4.8983,-1.6837,2.139;-3.0685,-2.3847,3.0954;-.694,.6868,-1.8937;3.745,.2022,-2.7476;2.4914,-1.1518,1.5662;4.3531,-1.8547,-2.0535;1.4761,1.4347,-1.0082;2.625,.978,-.3438;.7349,.5557,-1.9917;.9996,2.7235,-.7581;3.2669,1.8273,.5653;3.1673,-.3937,-.5581;-1.3336,.1804,-.8169;1.6467,3.5596,.1457;2.7857,3.1088,.8112;-2.8426,-.8313,1.3202;-2.7349,.3205,-.7885;-.7082,-.4683,.255;-3.4822,-.1795,.2653;-1.458,-.9677,1.313;3.8214,-.7874,-1.828;3.1005,-1.3515,.3879;-3.6439,-1.3172,2.4903;4.3483,-.0816,-4.0234;2.4637,-2.2722,2.4624;.9552,.8568,-3.0162;1.0153,-.4952,-1.8841;.1023,3.0588,-1.2659;4.1503,1.4697,1.0816;1.2628,4.5561,.3319;3.2956,3.7513,1.52;.3657,-.5659,.2872;-4.558,-.0663,.2573;-.9574,-1.4638,2.1345;3.5304,-2.3336,.2046;4.2019,.817,-4.619;3.864,-.94,-4.4924;5.4115,-.2953,-3.9033;1.9117,-3.1068,2.0198;3.4789,-2.5896,2.7177;1.9525,-1.9288,3.3595; Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16ClF3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.547,1.1351,-2.1076;-3.7789,-.3628,3.4504;-4.8983,-1.6837,2.139;-3.0685,-2.3847,3.0954;-.694,.6868,-1.8937;3.745,.2022,-2.7476;2.4914,-1.1518,1.5662;4.3531,-1.8547,-2.0535;1.4761,1.4347,-1.0082;2.625,.978,-.3438;.7349,.5557,-1.9917;.9996,2.7235,-.7581;3.2669,1.8273,.5653;3.1673,-.3937,-.5581;-1.3336,.1804,-.8169;1.6467,3.5596,.1457;2.7857,3.1088,.8112;-2.8426,-.8313,1.3202;-2.7349,.3205,-.7885;-.7082,-.4683,.255;-3.4822,-.1795,.2653;-1.458,-.9677,1.313;3.8214,-.7874,-1.828;3.1005,-1.3515,.3879;-3.6439,-1.3172,2.4903;4.3483,-.0816,-4.0234;2.4637,-2.2722,2.4624;.9552,.8568,-3.0162;1.0153,-.4952,-1.8841;.1023,3.0588,-1.2659;4.1503,1.4697,1.0816;1.2628,4.5561,.3318;3.2956,3.7513,1.52;.3657,-.5659,.2872;-4.558,-.0663,.2573;-.9574,-1.4638,2.1345;3.5304,-2.3336,.2046;4.2019,.817,-4.619;3.864,-.94,-4.4924;5.4115,-.2953,-3.9033;1.9117,-3.1068,2.0198;3.4789,-2.5896,2.7177;1.9525,-1.9288,3.3595; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/ga #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 flufenoxystrobin CONF41 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 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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0.000000 8.051537 6.477546 6.958090 5.145950 6.041281 6.085996 2.088989 4.911271 5.475776 4.772999 5.557991 6.522395 5.319511 3.947576 5.420754 6.929949 6.392075 5.317055 6.420605 4.115854 6.382944 4.053405 4.881841 2.675385 5.855700 7.183995 1.094161 6.479659 4.781701 7.216960 5.180397 7.873441 7.014162 3.442166 7.362614 3.308177 2.552053 8.044559 7.135522 7.432126 0.000000 9.301653 7.626938 8.445842 6.561474 7.029458 6.142908 2.090028 4.906067 5.838546 4.778072 6.292948 6.815981 4.917970 3.956045 6.582261 6.912686 6.048734 6.708667 7.705429 5.300629 7.764024 5.382974 4.901928 2.665403 7.239153 7.244936 1.093816 7.150096 5.624276 7.692517 4.427836 7.852696 6.455589 4.437903 8.775662 4.613862 2.526674 8.121263 7.406454 7.268884 1.791845 0.000000 8.337922 5.942113 6.962927 5.048544 6.437502 6.712025 2.027307 5.921955 5.533243 4.755643 6.024146 6.285417 4.862400 4.379504 5.717424 6.367483 5.706606 5.325043 6.651076 4.341666 6.493835 4.091810 5.630775 3.237550 5.696435 7.978694 1.088158 7.028717 5.516222 7.049353 4.644255 7.190016 6.119708 3.716791 7.448407 3.191213 3.550639 8.732429 8.141488 8.208600 1.784427 1.782820 0.000000 C19H16ClF3O4 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4883,-3.5261,-.6025;4.9626,1.3436,1.2282;5.6703,.6772,-.7141;4.4335,2.4658,-.5548;.002,-2.0426,-.5335;-4.3354,-.7337,-.9105;-1.4036,2.7466,.2326;-4.3751,1.1486,-2.1506;-1.7576,-.9791,.8177;-2.5082,.2005,.9397;-1.3313,-1.5036,-.536;-1.3895,-1.6857,1.9649;-2.867,.6486,2.2164;-2.9128,1.0043,-.2486;1.0555,-1.204,-.4234;-1.7535,-1.2323,3.2285;-2.4953,-.0588,3.3547;3.3675,.3735,-.2373;2.3365,-1.7892,-.4491;.9623,.187,-.2917;3.4796,-1.012,-.3586;2.1092,.9661,-.1986;-3.9375,.5255,-1.2057;-2.3774,2.2114,-.5189;4.6017,1.2089,-.0765;-5.3295,-1.2969,-1.7862;-.9022,4.0213,-.1949;-1.9539,-2.348,-.8331;-1.4159,-.7368,-1.3103;-.7965,-2.587,1.8582;-3.4413,1.5633,2.3079;-1.4574,-1.7898,4.1097;-2.7814,.305,4.335;-.0005,.6701,-.234;4.4512,-1.4865,-.3903;2.018,2.0397,-.0944;-2.7164,2.7805,-1.3815;-5.5308,-2.2914,-1.3937;-4.9504,-1.3535,-2.8081;-6.235,-.6882,-1.7763;-.454,3.9456,-1.1902;-1.7,4.7696,-.2007;-.1414,4.3049,.5295; 0.2450918 0.1035209 0.0901724 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= 698 RedAO= T EigKep= 1.19D-06 NBF= 698 NBsUse= 692 1.00D-06 EigRej= 9.75D-07 NBFU= 692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1794.71264093280 -1794.71264093283 -0.000000000033 -1794.71264093 2 1.788688881695e+03 -9.581503748306e+03 3.318209188972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773802981 LenY= 3773276631 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. PT1485.900S Wed May 4 07:03:36 2022 -101.55955 -24.71613 -24.71567 -24.70995 -19.19482 -19.17965 -19.17615 -19.11700 -10.43339 -10.31370 -10.26702 -10.26618 -10.25476 -10.24985 -10.24656 -10.23437 -10.21111 -10.20765 -10.20474 -10.20284 -10.20252 -10.19802 -10.19711 -10.18690 -10.18605 -10.18536 -10.18460 -9.47406 -7.23885 -7.22891 -7.22832 -1.31931 -1.23417 -1.22785 -1.11914 -1.11009 -1.09477 -1.02967 -0.90835 -0.88272 -0.86054 -0.83124 -0.80509 -0.78460 -0.76461 -0.75955 -0.75223 -0.72933 -0.71920 -0.69548 -0.64392 -0.64149 -0.63784 -0.61477 -0.60765 -0.59764 -0.59734 -0.57572 -0.57374 -0.56014 -0.55010 -0.52935 -0.52074 -0.51660 -0.50541 -0.49603 -0.48998 -0.48466 -0.48062 -0.47596 -0.47408 -0.47129 -0.46097 -0.45532 -0.45485 -0.45158 -0.44584 -0.43953 -0.43277 -0.43085 -0.42893 -0.41961 -0.41743 -0.41672 -0.40059 -0.39294 -0.38658 -0.38208 -0.37655 -0.37472 -0.37276 -0.36323 -0.34921 -0.34790 -0.34545 -0.32064 -0.31983 -0.29965 -0.27563 -0.27292 -0.26325 -0.25303 -0.24777 -0.06083 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0.36754 0.36854 0.37511 0.37739 0.38168 0.38645 0.38988 0.39747 0.39869 0.40304 0.40602 0.41358 0.41576 0.42333 0.42520 0.42782 0.44353 0.44654 0.44951 0.45893 0.46311 0.46445 0.46904 0.47137 0.47348 0.47636 0.47891 0.49094 0.49622 0.49908 0.50851 0.51907 0.51992 0.52409 0.53182 0.53606 0.53997 0.54728 0.55326 0.55530 0.55940 0.56813 0.57103 0.57780 0.58448 0.59196 0.59418 0.59714 0.60743 0.61159 0.61506 0.61746 0.62658 0.62872 0.63324 0.63624 0.63733 0.64311 0.64762 0.65097 0.65662 0.66562 0.66724 0.67545 0.68284 0.68820 0.68965 0.69868 0.69931 0.70269 0.70595 0.71063 0.71331 0.71602 0.72015 0.72890 0.73295 0.73674 0.74299 0.74517 0.75430 0.75735 0.76279 0.77558 0.78339 0.78362 0.79206 0.79233 0.80005 0.81642 0.82787 0.82933 0.84116 0.84765 0.85967 0.86082 0.86972 0.87564 0.87848 0.88986 0.89505 0.89705 0.91442 0.92007 0.92191 0.92962 0.93948 0.95052 0.95407 0.96245 0.96502 0.97003 0.97919 0.99312 0.99798 1.00371 1.01459 1.01922 1.03086 1.03383 1.04111 1.05028 1.05813 1.06229 1.07018 1.07656 1.07847 1.09068 1.09245 1.09996 1.10470 1.11666 1.12206 1.12544 1.13527 1.13633 1.14541 1.15989 1.16681 1.18213 1.19614 1.20687 1.21017 1.22263 1.24561 1.25033 1.26924 1.27279 1.28108 1.29159 1.30591 1.30938 1.32142 1.33239 1.33727 1.34990 1.35949 1.37096 1.38122 1.39473 1.40006 1.40246 1.41188 1.41276 1.42431 1.42821 1.43213 1.43437 1.44029 1.44260 1.46214 1.46900 1.47955 1.48452 1.48871 1.49317 1.49820 1.50349 1.51704 1.51934 1.52180 1.53630 1.53703 1.54190 1.54665 1.54999 1.55558 1.56620 1.56762 1.57402 1.58006 1.58098 1.59261 1.60200 1.61429 1.62306 1.63008 1.63722 1.64451 1.64889 1.66028 1.67203 1.67544 1.68537 1.69328 1.69512 1.70792 1.71204 1.71726 1.72207 1.73107 1.74095 1.74976 1.75267 1.75845 1.77279 1.77892 1.79512 1.79790 1.81101 1.81372 1.82613 1.83455 1.83807 1.84554 1.86180 1.86829 1.88402 1.88940 1.89627 1.90497 1.91485 1.92321 1.92652 1.93589 1.94155 1.95150 1.95785 1.96406 1.96688 1.98159 1.98929 1.99489 2.00591 2.01233 2.02440 2.02567 2.04542 2.04775 2.06219 2.08230 2.09429 2.10601 2.11366 2.11422 2.12675 2.13001 2.14386 2.14630 2.16325 2.17478 2.17623 2.18594 2.20196 2.21625 2.22391 2.22579 2.25065 2.28442 2.29217 2.29907 2.31747 2.34217 2.36578 2.39233 2.39865 2.40777 2.41698 2.42443 2.43621 2.44493 2.45052 2.46444 2.47339 2.47825 2.51423 2.52611 2.53716 2.54328 2.55691 2.56542 2.57241 2.58331 2.59429 2.60513 2.61646 2.63000 2.64113 2.64932 2.66285 2.67488 2.68381 2.69330 2.69943 2.70584 2.72152 2.72456 2.74292 2.74603 2.76207 2.77386 2.77733 2.78655 2.79349 2.80364 2.80753 2.81546 2.82314 2.82938 2.84179 2.84654 2.85405 2.86015 2.86663 2.87723 2.88622 2.89280 2.91424 2.92217 2.93504 2.96032 2.97954 2.98462 2.98681 3.02238 3.02637 3.02817 3.03043 3.04586 3.07768 3.08526 3.09736 3.11619 3.12374 3.13962 3.14972 3.16335 3.17875 3.18725 3.20198 3.20939 3.22224 3.22348 3.23591 3.28256 3.30120 3.34518 3.35195 3.37043 3.37927 3.39982 3.41684 3.42828 3.46576 3.51199 3.55321 3.56342 3.57434 3.58204 3.60998 3.64611 3.66658 3.71796 3.74207 3.74989 3.75698 3.76001 3.76555 3.76982 3.77207 3.78175 3.78452 3.79205 3.84118 3.84551 3.87141 3.87225 3.92146 3.92751 3.96568 4.01528 4.03161 4.04767 4.06590 4.07619 4.08316 4.10806 4.11660 4.14055 4.16853 4.17864 4.19999 4.20227 4.24718 4.32568 4.34425 4.39831 4.70040 4.84073 4.85225 4.90917 4.93630 5.05349 5.06069 5.08330 5.09853 5.22647 5.39430 5.41145 5.42381 5.63676 5.77561 5.81308 5.86816 6.32956 6.34337 6.36804 6.38120 6.39524 6.40986 6.46990 6.72889 6.74074 9.81155 23.48461 23.60052 23.63903 23.73721 23.85544 23.87172 23.89443 23.90169 23.91598 23.92399 23.97554 23.99187 24.02598 24.05481 24.07540 24.09410 24.15995 24.17383 24.21360 25.87866 26.21763 26.66833 49.90183 49.92576 49.97282 50.04113 66.75646 66.76338 66.81825 215.80844 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 Cl F F F O O O O 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 0.402134 -0.076723 -0.116699 -0.121857 -0.011080 -0.064166 -0.016413 -0.286874 0.676903 0.252330 -0.422777 -0.181202 -0.297698 -0.082411 -0.765387 -0.264662 -0.301813 -0.829577 0.198294 0.072810 -0.172755 -0.211779 -0.094119 -0.233963 0.845030 -0.161604 -0.213788 0.193165 0.152644 0.137638 0.118708 0.129176 0.129031 0.192808 0.160200 0.141982 0.156579 0.158867 0.162904 0.162425 0.156538 0.156606 0.170574 -0.00000 -3.9537 1.7377 0.6586 4.3686 -177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438 -14.1833 13.3667 0.8166 1.2314 -3.2069 1.5438 -43.9555 99.6560 20.2489 -18.6390 -69.2012 0.7480 14.3703 -9.3509 -5.2420 -32.9217 -9901.6362 -3175.3935 -1818.6805 151.5603 62.6360 45.5945 -13.3228 -58.0034 21.7627 -2201.0087 -2013.1550 -895.4628 176.6324 41.0423 83.2158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction flufenoxystrobin CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.7126409 RMSD=7.793e-09 Dipole=1.7169169,0.0325028,0.0722189 Quadrupole=-7.5352943,2.8606574,4.6746369,-0.6995963,7.3961482,-3.7950191 PG=C01 [X(C19H16Cl1F3O4)] 0 -3.5470478407 1.1351398772 -2.1075677313 0 -3.7788641529 -0.3627749688 3.4503717865 0 -4.8982802234 -1.6837136644 2.1389766528 0 -3.0685182979 -2.3846851649 3.0954177371 0 -0.6939804478 0.6868238923 -1.8937341892 0 3.7449889487 0.2022399854 -2.7476223698 0 2.491427993 -1.1518221628 1.5662224424 0 4.3531031492 -1.8547032321 -2.0535447292 0 1.4761402806 1.4347085261 -1.0082101313 0 2.6250078488 0.9780475447 -0.3437702293 0 0.7348735408 0.5557427859 -1.9916707919 0 0.9995519598 2.7235206769 -0.7580928466 0 3.2668644406 1.8272528087 0.5653071221 0 3.1673018132 -0.3937079834 -0.5581289422 0 -1.3335508249 0.180441479 -0.8168991711 0 1.6467300031 3.5596263863 0.1456580397 0 2.785662943 3.1088054363 0.8111944745 0 -2.8426490168 -0.8312984095 1.3202408794 0 -2.7349052208 0.3205066395 -0.7885330449 0 -0.708214994 -0.4682907486 0.255005448 0 -3.4822431102 -0.1794770641 0.2653321846 0 -1.458001901 -0.967715693 1.3130290909 0 3.8213955321 -0.7873757372 -1.8279827754 0 3.1004752923 -1.3514781246 0.3878754424 0 -3.6439460783 -1.3171623528 2.4902753484 0 4.348326745 -0.0816040192 -4.023413901 0 2.4637223034 -2.2722313696 2.4624183395 0 0.9552349097 0.8567644836 -3.0161745547 0 1.0153463137 -0.4951795418 -1.8841036714 0 0.1023189905 3.0587668433 -1.2659478321 0 4.1503301494 1.469726956 1.0816435663 0 1.2627749474 4.5561263445 0.331850311 0 3.2956299102 3.7512621889 1.5199806001 0 0.3656853954 -0.5658934221 0.2871620963 0 -4.5580066461 -0.0663240125 0.2572599673 0 -0.9573739508 -1.4638391512 2.1345273799 0 3.5303530327 -2.3336152263 0.2045920894 0 4.2019278797 0.8169579268 -4.6189851891 0 3.8640149923 -0.9399526294 -4.4923865016 0 5.4115303925 -0.2952944548 -3.9032659353 0 1.9116818244 -3.106821982 2.0198134005 0 3.4788711177 -2.5895918677 2.7177392062 0 1.952459273 -1.9287831107 3.3594924456 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16ClF3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.547,1.1351,-2.1076;-3.7789,-.3628,3.4504;-4.8983,-1.6837,2.139;-3.0685,-2.3847,3.0954;-.694,.6868,-1.8937;3.745,.2022,-2.7476;2.4914,-1.1518,1.5662;4.3531,-1.8547,-2.0535;1.4761,1.4347,-1.0082;2.625,.978,-.3438;.7349,.5557,-1.9917;.9996,2.7235,-.7581;3.2669,1.8273,.5653;3.1673,-.3937,-.5581;-1.3336,.1804,-.8169;1.6467,3.5596,.1457;2.7857,3.1088,.8112;-2.8426,-.8313,1.3202;-2.7349,.3205,-.7885;-.7082,-.4683,.255;-3.4822,-.1795,.2653;-1.458,-.9677,1.313;3.8214,-.7874,-1.828;3.1005,-1.3515,.3879;-3.6439,-1.3172,2.4903;4.3483,-.0816,-4.0234;2.4637,-2.2722,2.4624;.9552,.8568,-3.0162;1.0153,-.4952,-1.8841;.1023,3.0588,-1.2659;4.1503,1.4697,1.0816;1.2628,4.5561,.3318;3.2956,3.7513,1.52;.3657,-.5659,.2872;-4.558,-.0663,.2573;-.9574,-1.4638,2.1345;3.5304,-2.3336,.2046;4.2019,.817,-4.619;3.864,-.94,-4.4924;5.4115,-.2953,-3.9033;1.9117,-3.1068,2.0198;3.4789,-2.5896,2.7177;1.9525,-1.9288,3.3595; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/ga #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 flufenoxystrobin CONF41 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 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 725 A 698 A 698 1117 725 103 103 2679.9425331300 43 43 43 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 -0.0494964242 0.000000 5.760918 0.000000 5.273036 2.172033 0.000000 6.299938 2.172258 2.180406 0.000000 2.895981 6.259204 6.289542 6.321727 0.000000 7.379280 9.764361 10.106521 9.341155 4.546251 0.000000 7.429005 6.594633 7.430932 5.896727 5.049628 4.691925 0.000000 8.447157 9.932162 10.158473 9.048379 5.653137 2.254454 4.130689 0.000000 5.150801 7.122147 7.762898 7.216748 2.460266 3.113231 3.787962 4.493314 0.000000 6.421054 7.563260 8.357564 7.453337 3.674627 2.763103 2.863959 3.732843 1.403537 0.000000 4.322497 7.129750 7.335519 6.999313 1.438192 3.123655 4.319707 4.348064 1.513027 2.542936 0.000000 5.001560 7.075992 7.912089 7.582381 2.881990 4.225223 4.758825 5.821051 1.396686 2.420836 2.508193 0.000000 7.352053 7.922254 9.026234 8.017416 4.799558 3.720856 3.236977 4.647053 2.415935 1.399840 3.816524 2.774056 0.000000 7.058373 8.019866 8.601866 7.496522 4.226215 2.341529 2.354657 2.403518 2.530950 1.490552 2.978793 3.802136 2.490921 0.000000 2.734382 4.948155 4.991951 4.989610 1.350943 5.433207 4.699432 6.165155 3.082880 4.065736 2.408177 3.451678 5.078022 4.544698 0.000000 6.158773 7.466153 8.619924 8.140607 4.229780 4.903652 4.992922 6.440180 2.424003 2.803768 3.797759 1.390927 2.408746 4.293752 4.607329 0.000000 7.246913 7.880999 9.152826 8.346709 5.028971 4.693997 4.337002 5.941382 2.797800 2.428967 4.310443 2.408589 1.390824 3.779986 5.309795 1.394040 0.000000 4.014091 2.373493 2.371194 2.369658 4.153445 7.811062 5.349357 8.013029 5.404481 5.994826 5.068660 5.631937 6.705518 6.311836 2.805060 6.388614 6.889227 0.000000 1.750159 4.418715 4.155407 4.744938 2.349688 6.770602 5.918377 7.521413 4.361491 5.418380 3.679978 4.440898 6.334383 5.949726 1.408622 5.528412 6.388303 2.405242 0.000000 4.026377 4.432876 4.752183 4.160714 2.439585 5.412616 3.524801 5.733104 3.160463 3.682499 2.859843 3.759055 4.600768 3.960604 1.400314 4.667102 5.031118 2.412946 2.412187 0.000000 2.713498 3.204069 2.788984 3.611578 3.631316 7.839419 6.190518 8.341236 5.367781 6.245749 4.839285 5.437029 7.047510 6.703762 2.432621 6.348353 7.099114 1.395272 1.385327 2.789041 0.000000 4.526212 3.212567 3.609759 2.788992 3.688436 6.702895 3.961818 6.774180 4.446233 4.816840 4.248608 4.894317 5.540334 5.022365 2.422880 5.612392 5.905807 1.391370 2.776070 1.389611 2.411751 0.000000 7.620249 9.263113 9.621483 8.617551 4.750390 1.353113 3.663641 1.213581 3.333153 2.598259 3.370071 4.629672 3.587705 1.481669 5.341576 5.246032 4.818529 7.370396 6.730003 4.995801 7.621984 6.145772 0.000000 7.523302 7.594849 8.194927 6.815775 4.874250 3.558200 1.341381 2.789775 3.514307 2.487582 3.859508 4.725753 3.188024 1.347855 4.843433 5.127474 4.491373 6.038263 6.183133 3.912007 6.687360 4.667215 2.397491 0.000000 5.211846 1.360457 1.353191 1.355330 5.651354 9.183709 6.206773 9.213471 6.784355 7.252557 6.539853 6.959963 7.832761 7.519218 4.303272 7.567797 7.984258 1.499040 3.776096 3.786229 2.504166 2.507264 8.640564 7.064594 0.000000 8.215100 11.044807 11.226823 10.535252 5.527285 1.439524 5.986441 2.650337 4.431717 4.199103 4.194191 5.453929 5.086222 3.674293 6.529482 6.159411 5.999506 8.990374 7.797328 6.634984 8.928648 7.935759 2.365521 4.757015 10.384179 0.000000 8.283979 6.602421 7.392567 5.569472 6.140290 5.908399 1.435009 4.913045 5.173199 4.297094 5.552051 6.121522 4.588010 3.625959 5.584694 6.328145 5.637885 5.615909 6.657079 4.264746 6.675426 4.289846 4.738736 2.357322 6.181953 7.100465 0.000000 4.601479 8.106491 8.203246 8.003071 2.002165 2.878064 5.233801 4.452440 2.153435 3.153505 1.090312 2.930132 4.371783 3.535380 3.245422 4.216730 4.803219 6.006495 4.343627 3.901725 5.615451 5.281519 3.511392 4.589766 7.496627 3.661713 6.486997 0.000000 4.850084 7.173466 7.250432 6.711469 2.078226 2.946694 3.809822 3.607996 2.168868 2.670962 1.093011 3.410012 4.057418 2.529707 2.666966 4.578212 4.836048 5.026423 3.991241 2.747212 4.994803 4.069693 2.821780 3.200453 6.443590 3.982016 4.914057 1.764356 0.000000 4.210290 7.001014 7.687043 7.662042 2.579597 4.860468 5.608751 6.544590 2.142750 3.397611 2.681777 1.084128 3.858040 4.670622 3.247788 2.151441 3.393723 5.522121 3.971881 3.925608 5.067556 5.029740 5.379612 5.583398 6.876952 5.957695 6.920728 2.939315 3.721058 0.000000 8.338624 8.475911 9.640513 8.427547 5.738742 4.053900 3.139951 4.574096 3.394113 2.144799 4.684653 3.857983 1.083946 2.669754 5.944718 3.392899 2.149892 7.365691 7.226668 5.295725 7.851268 6.119482 3.697112 3.089127 8.396531 5.339236 4.330524 5.232253 4.741797 4.941925 0.000000 6.386572 7.703174 8.953207 8.635524 4.873769 5.882250 5.967742 7.505929 3.403606 3.887774 4.656232 2.148419 3.393763 5.377745 5.216047 1.084021 2.154924 6.845127 5.931035 5.397729 6.704145 6.235236 6.305905 6.187089 7.951744 7.070891 7.253142 4.998913 5.521536 2.478246 4.292555 0.000000 8.174683 8.408340 9.852019 8.979657 6.079574 5.568655 4.968814 6.731655 3.881844 3.407935 5.394489 3.393795 2.148032 4.638511 6.296116 2.155077 1.084064 7.662782 7.312091 5.952778 7.935012 6.701388 5.664320 5.230459 8.648012 6.821162 6.153270 5.867902 5.900826 4.293970 2.475491 2.488365 0.000000 4.892620 5.217705 5.691052 4.794586 2.729194 4.606478 2.549135 4.799942 2.629355 2.808268 2.566602 3.509215 3.771121 2.931419 2.159484 4.322154 4.431062 3.380991 3.399483 1.078806 3.867344 2.130657 4.057687 2.847167 4.636298 5.888721 3.470603 3.644661 2.267478 3.952173 4.370182 5.200178 5.361180 0.000000 2.838655 3.300138 2.504515 3.955820 4.486057 8.834092 7.251636 9.377953 6.345506 7.283382 5.784396 6.300844 8.056620 7.775116 3.407613 7.187401 8.019836 2.158139 2.137059 3.870721 1.081728 3.396643 8.665018 7.766661 2.717804 9.881659 7.683321 6.477908 5.985952 5.814206 8.881114 7.433311 8.823153 4.949061 0.000000 5.608607 3.302211 3.947038 2.495636 4.574016 6.980217 3.509211 6.774503 4.919387 4.993819 4.895705 5.452595 5.580137 5.040687 3.399424 5.997680 6.055627 2.148821 3.858470 2.141448 3.393883 1.082417 6.244656 4.419226 2.713990 8.245076 3.530568 5.964311 4.580319 5.756748 5.983562 6.664735 6.757440 2.443266 4.294384 0.000000 8.213888 8.236744 8.672144 7.204484 5.600984 3.897717 2.080874 2.450603 4.459926 3.476703 4.581121 5.736405 4.184778 2.115843 5.569694 6.187229 5.526524 6.642047 6.876345 4.631138 7.336246 5.289423 2.570394 1.087649 7.597901 4.859699 2.497849 5.213741 3.750701 6.556805 3.952088 7.254422 6.229854 3.625849 8.400294 4.961941 0.000000 8.151999 11.410492 11.607635 11.073478 5.604806 2.022046 6.712578 3.707035 4.566096 4.559615 4.357922 5.366254 5.363947 4.361962 6.745557 6.062433 6.061784 9.360407 7.939678 7.036842 9.159472 8.390987 3.241664 5.566324 10.800639 1.087911 7.919010 3.620995 4.399498 5.751118 5.738113 6.865186 6.864286 6.379602 10.064512 8.799452 5.800347 0.000000 8.057122 11.037851 11.013899 10.378923 5.493152 2.088773 6.215756 2.650269 4.845663 4.735492 4.275770 5.964154 5.796057 4.032639 6.463682 6.831839 6.758939 8.875685 7.671573 6.607986 8.785313 7.875753 2.669109 4.956743 10.260084 1.091447 7.218386 3.724029 3.887914 6.367890 6.079337 7.761868 7.647164 5.934839 9.708389 8.211957 4.910726 1.793585 0.000000 9.248070 11.770467 12.030320 11.191888 6.502310 2.088160 6.259069 2.640737 5.182813 4.696394 5.123434 6.202492 5.391933 4.029415 7.432907 6.740024 6.380377 9.782832 8.743294 7.400840 9.822924 8.651726 2.660352 4.987023 11.132081 1.091101 7.288332 4.687509 4.841839 6.811233 5.436474 7.660592 7.089659 6.564561 10.805280 8.853439 4.956620 1.792344 1.776922 0.000000 8.051537 6.477546 6.958090 5.145950 6.041281 6.085996 2.088989 4.911271 5.475776 4.772999 5.557991 6.522395 5.319511 3.947576 5.420754 6.929949 6.392075 5.317055 6.420605 4.115854 6.382944 4.053405 4.881841 2.675385 5.855700 7.183995 1.094161 6.479659 4.781701 7.216960 5.180397 7.873441 7.014162 3.442166 7.362614 3.308177 2.552053 8.044559 7.135522 7.432126 0.000000 9.301653 7.626938 8.445842 6.561474 7.029458 6.142908 2.090028 4.906067 5.838546 4.778072 6.292948 6.815981 4.917970 3.956045 6.582261 6.912686 6.048734 6.708667 7.705429 5.300629 7.764024 5.382974 4.901928 2.665403 7.239153 7.244936 1.093816 7.150096 5.624276 7.692517 4.427836 7.852696 6.455589 4.437903 8.775662 4.613862 2.526674 8.121263 7.406454 7.268884 1.791845 0.000000 8.337922 5.942113 6.962927 5.048544 6.437502 6.712025 2.027307 5.921955 5.533243 4.755643 6.024146 6.285417 4.862400 4.379504 5.717424 6.367483 5.706606 5.325043 6.651076 4.341666 6.493835 4.091810 5.630775 3.237550 5.696435 7.978694 1.088158 7.028717 5.516222 7.049353 4.644255 7.190016 6.119708 3.716791 7.448407 3.191213 3.550639 8.732429 8.141488 8.208600 1.784427 1.782820 0.000000 C19H16ClF3O4 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4883,-3.5261,-.6025;4.9626,1.3436,1.2282;5.6703,.6772,-.7141;4.4335,2.4658,-.5548;.002,-2.0426,-.5335;-4.3354,-.7337,-.9105;-1.4036,2.7466,.2326;-4.3751,1.1486,-2.1506;-1.7576,-.9791,.8177;-2.5082,.2005,.9397;-1.3313,-1.5036,-.536;-1.3895,-1.6857,1.9649;-2.867,.6486,2.2164;-2.9128,1.0043,-.2486;1.0555,-1.204,-.4234;-1.7535,-1.2323,3.2285;-2.4953,-.0588,3.3547;3.3675,.3735,-.2373;2.3365,-1.7892,-.4491;.9623,.187,-.2917;3.4796,-1.012,-.3586;2.1092,.9661,-.1986;-3.9375,.5255,-1.2057;-2.3774,2.2114,-.5189;4.6017,1.2089,-.0765;-5.3295,-1.2969,-1.7862;-.9022,4.0213,-.1949;-1.9539,-2.348,-.8331;-1.4159,-.7368,-1.3103;-.7965,-2.587,1.8582;-3.4413,1.5633,2.3079;-1.4574,-1.7898,4.1097;-2.7814,.305,4.335;-.0005,.6701,-.234;4.4512,-1.4865,-.3903;2.018,2.0397,-.0944;-2.7164,2.7805,-1.3815;-5.5308,-2.2914,-1.3937;-4.9504,-1.3535,-2.8081;-6.235,-.6882,-1.7763;-.454,3.9456,-1.1902;-1.7,4.7696,-.2007;-.1414,4.3049,.5295; 0.2450918 0.1035209 0.0901724 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= 698 RedAO= T EigKep= 1.19D-06 NBF= 698 NBsUse= 692 1.00D-06 EigRej= 9.75D-07 NBFU= 692 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 720 720 720 720 720 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1794.71264093280 -1794.71264093302 -0.000000000227 -1794.71264093 2 1.788688881695e+03 -9.581503748307e+03 3.318209188972e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773802981 LenY= 3773276631 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 4.5189 274.37 0.0379 0.000 98 104 -0.14730 99 104 -0.17989 100 104 0.22167 101 104 -0.11302 102 104 0.52338 103 104 0.31326 -1794.54657348 2 Singlet-A 4.5738 271.07 0.0019 0.000 102 104 -0.31228 103 104 0.62276 3 Singlet-A 4.7983 258.39 0.0107 0.000 99 104 -0.10474 101 104 0.65689 102 107 -0.14091 4 Singlet-A 4.8567 255.28 0.0212 0.000 99 106 0.18505 100 106 0.21502 102 106 -0.12382 103 105 0.57625 103 106 0.14964 5 Singlet-A 5.0918 243.50 0.0463 0.000 98 104 -0.32361 99 104 -0.16108 100 104 0.34048 101 108 -0.10527 102 104 -0.25875 102 105 0.27617 102 108 -0.17036 103 108 -0.12986 6 Singlet-A 5.1394 241.24 0.0253 0.000 98 104 0.13548 100 104 -0.15943 101 104 0.17272 101 105 0.12135 101 107 -0.11732 101 108 -0.22456 102 104 0.15505 102 105 0.27399 102 106 0.24609 102 107 0.25182 103 106 0.19493 103 107 0.21593 7 Singlet-A 5.2306 237.03 0.0377 0.000 98 104 0.28009 99 104 -0.15711 100 104 -0.14815 102 105 0.38444 102 106 -0.18374 102 107 -0.10332 103 105 0.16109 103 106 -0.27578 103 107 -0.20454 8 Singlet-A 5.2860 234.55 0.0199 0.000 98 104 0.20845 99 104 0.25402 100 104 0.35129 101 105 -0.12465 102 105 0.23659 102 106 0.12822 102 107 -0.21637 103 106 0.29115 103 107 -0.12250 9 Singlet-A 5.2976 234.04 0.0365 0.000 98 104 -0.22119 99 104 -0.32280 100 104 -0.29307 101 105 -0.14031 102 105 0.17097 102 107 -0.21551 103 106 0.34747 10 Singlet-A 5.3177 233.16 0.0046 0.000 98 104 0.14502 102 106 -0.24761 102 107 -0.15696 103 107 0.53492 103 108 -0.24429 PT57237.300S Wed May 4 08:03:19 2022 -101.55955 -24.71613 -24.71567 -24.70995 -19.19482 -19.17965 -19.17615 -19.11700 -10.43339 -10.31370 -10.26702 -10.26618 -10.25476 -10.24985 -10.24656 -10.23437 -10.21111 -10.20765 -10.20474 -10.20284 -10.20252 -10.19802 -10.19711 -10.18690 -10.18605 -10.18536 -10.18460 -9.47406 -7.23885 -7.22891 -7.22832 -1.31931 -1.23417 -1.22785 -1.11914 -1.11009 -1.09477 -1.02967 -0.90835 -0.88272 -0.86054 -0.83124 -0.80509 -0.78460 -0.76461 -0.75955 -0.75223 -0.72933 -0.71920 -0.69548 -0.64392 -0.64149 -0.63784 -0.61477 -0.60765 -0.59764 -0.59734 -0.57572 -0.57374 -0.56014 -0.55010 -0.52935 -0.52074 -0.51660 -0.50541 -0.49603 -0.48998 -0.48466 -0.48062 -0.47596 -0.47408 -0.47129 -0.46097 -0.45532 -0.45485 -0.45158 -0.44584 -0.43953 -0.43277 -0.43085 -0.42893 -0.41961 -0.41743 -0.41672 -0.40059 -0.39294 -0.38658 -0.38208 -0.37655 -0.37472 -0.37276 -0.36323 -0.34921 -0.34790 -0.34545 -0.32064 -0.31983 -0.29965 -0.27563 -0.27292 -0.26325 -0.25303 -0.24777 -0.06083 -0.04025 -0.03782 -0.02880 -0.02599 -0.01237 -0.00108 0.00450 0.00537 0.01151 0.01486 0.02260 0.02681 0.02868 0.03104 0.03310 0.04207 0.04311 0.04878 0.04982 0.05170 0.05370 0.06179 0.06654 0.06838 0.07220 0.07318 0.07629 0.07995 0.08327 0.08647 0.08904 0.09317 0.09703 0.09937 0.10287 0.10577 0.10798 0.11184 0.11530 0.11706 0.12055 0.12285 0.12482 0.12976 0.13068 0.13485 0.13756 0.13902 0.14035 0.14305 0.14508 0.15316 0.15586 0.15836 0.16129 0.16537 0.16697 0.16886 0.17173 0.17265 0.17573 0.17867 0.18043 0.18170 0.18786 0.18798 0.19164 0.19456 0.19517 0.19712 0.20283 0.20431 0.20552 0.20916 0.21142 0.21396 0.21480 0.21825 0.22229 0.22424 0.22584 0.22753 0.22985 0.23270 0.23943 0.24043 0.24452 0.24534 0.24952 0.25344 0.25635 0.25711 0.25946 0.26335 0.26576 0.26787 0.27218 0.27553 0.27766 0.27955 0.28662 0.28812 0.29209 0.29514 0.29914 0.29984 0.30511 0.30900 0.31072 0.31280 0.31937 0.32333 0.32668 0.32869 0.33358 0.33772 0.34269 0.34571 0.34743 0.35194 0.35324 0.35622 0.36192 0.36240 0.36754 0.36854 0.37511 0.37739 0.38168 0.38645 0.38988 0.39747 0.39869 0.40304 0.40602 0.41358 0.41576 0.42333 0.42520 0.42782 0.44353 0.44654 0.44951 0.45893 0.46311 0.46445 0.46904 0.47137 0.47348 0.47636 0.47891 0.49094 0.49622 0.49908 0.50851 0.51907 0.51992 0.52409 0.53182 0.53606 0.53997 0.54728 0.55326 0.55530 0.55940 0.56813 0.57103 0.57780 0.58448 0.59196 0.59418 0.59714 0.60743 0.61159 0.61506 0.61746 0.62658 0.62872 0.63324 0.63624 0.63733 0.64311 0.64762 0.65097 0.65662 0.66562 0.66724 0.67545 0.68284 0.68820 0.68965 0.69868 0.69931 0.70269 0.70595 0.71063 0.71331 0.71602 0.72015 0.72890 0.73295 0.73674 0.74299 0.74517 0.75430 0.75735 0.76279 0.77558 0.78339 0.78362 0.79206 0.79233 0.80005 0.81642 0.82787 0.82933 0.84116 0.84765 0.85967 0.86082 0.86972 0.87564 0.87848 0.88986 0.89505 0.89705 0.91442 0.92007 0.92191 0.92962 0.93948 0.95052 0.95407 0.96245 0.96502 0.97003 0.97919 0.99312 0.99798 1.00371 1.01459 1.01922 1.03086 1.03383 1.04111 1.05028 1.05813 1.06229 1.07018 1.07656 1.07847 1.09068 1.09245 1.09996 1.10470 1.11666 1.12206 1.12544 1.13527 1.13633 1.14541 1.15989 1.16681 1.18213 1.19614 1.20687 1.21017 1.22263 1.24561 1.25033 1.26924 1.27279 1.28108 1.29159 1.30591 1.30938 1.32142 1.33239 1.33727 1.34990 1.35949 1.37096 1.38122 1.39473 1.40006 1.40246 1.41188 1.41276 1.42431 1.42821 1.43213 1.43437 1.44029 1.44260 1.46214 1.46900 1.47955 1.48452 1.48871 1.49317 1.49820 1.50349 1.51704 1.51934 1.52180 1.53630 1.53703 1.54190 1.54665 1.54999 1.55558 1.56620 1.56762 1.57402 1.58006 1.58098 1.59261 1.60200 1.61429 1.62306 1.63008 1.63722 1.64451 1.64889 1.66028 1.67203 1.67544 1.68537 1.69328 1.69512 1.70792 1.71204 1.71726 1.72207 1.73107 1.74095 1.74976 1.75267 1.75845 1.77279 1.77892 1.79512 1.79790 1.81101 1.81372 1.82613 1.83455 1.83807 1.84554 1.86180 1.86829 1.88402 1.88940 1.89627 1.90497 1.91485 1.92321 1.92652 1.93589 1.94155 1.95150 1.95785 1.96406 1.96688 1.98159 1.98929 1.99489 2.00591 2.01233 2.02440 2.02567 2.04542 2.04775 2.06219 2.08230 2.09429 2.10601 2.11366 2.11422 2.12675 2.13001 2.14386 2.14630 2.16325 2.17478 2.17623 2.18594 2.20196 2.21625 2.22391 2.22579 2.25065 2.28442 2.29217 2.29907 2.31747 2.34217 2.36578 2.39233 2.39865 2.40777 2.41698 2.42443 2.43621 2.44493 2.45052 2.46444 2.47339 2.47825 2.51423 2.52611 2.53716 2.54328 2.55691 2.56542 2.57241 2.58331 2.59429 2.60513 2.61646 2.63000 2.64113 2.64932 2.66285 2.67488 2.68381 2.69330 2.69943 2.70584 2.72152 2.72456 2.74292 2.74603 2.76207 2.77386 2.77733 2.78655 2.79349 2.80364 2.80753 2.81546 2.82314 2.82938 2.84179 2.84654 2.85405 2.86015 2.86663 2.87723 2.88622 2.89280 2.91424 2.92217 2.93504 2.96032 2.97954 2.98462 2.98681 3.02238 3.02637 3.02817 3.03043 3.04586 3.07768 3.08526 3.09736 3.11619 3.12374 3.13962 3.14972 3.16335 3.17875 3.18725 3.20198 3.20939 3.22224 3.22348 3.23591 3.28256 3.30120 3.34518 3.35195 3.37043 3.37927 3.39982 3.41684 3.42828 3.46576 3.51199 3.55321 3.56342 3.57434 3.58204 3.60998 3.64611 3.66658 3.71796 3.74207 3.74989 3.75698 3.76001 3.76555 3.76982 3.77207 3.78175 3.78452 3.79205 3.84118 3.84551 3.87141 3.87225 3.92146 3.92751 3.96568 4.01528 4.03161 4.04767 4.06590 4.07619 4.08316 4.10806 4.11660 4.14055 4.16853 4.17864 4.19999 4.20227 4.24718 4.32568 4.34425 4.39831 4.70040 4.84073 4.85225 4.90917 4.93630 5.05349 5.06069 5.08330 5.09853 5.22647 5.39430 5.41145 5.42381 5.63676 5.77561 5.81308 5.86816 6.32956 6.34337 6.36804 6.38120 6.39524 6.40986 6.46990 6.72889 6.74074 9.81155 23.48461 23.60052 23.63903 23.73721 23.85544 23.87172 23.89443 23.90169 23.91598 23.92399 23.97554 23.99187 24.02598 24.05481 24.07540 24.09410 24.15995 24.17383 24.21360 25.87866 26.21763 26.66833 49.90183 49.92576 49.97282 50.04113 66.75646 66.76338 66.81825 215.80844 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 Cl F F F O O O O 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 0.402134 -0.076723 -0.116699 -0.121857 -0.011080 -0.064166 -0.016413 -0.286874 0.676903 0.252330 -0.422777 -0.181202 -0.297698 -0.082411 -0.765387 -0.264662 -0.301813 -0.829577 0.198294 0.072810 -0.172755 -0.211779 -0.094119 -0.233963 0.845030 -0.161604 -0.213788 0.193165 0.152644 0.137638 0.118708 0.129176 0.129031 0.192808 0.160200 0.141982 0.156579 0.158867 0.162904 0.162425 0.156538 0.156606 0.170574 -0.00000 -3.9537 1.7377 0.6586 4.3686 -177.8656 -150.3156 -162.8658 1.2314 -3.2069 1.5438 -14.1833 13.3667 0.8166 1.2314 -3.2069 1.5438 -43.9555 99.6560 20.2489 -18.6390 -69.2012 0.7480 14.3703 -9.3509 -5.2420 -32.9217 -9901.6362 -3175.3935 -1818.6805 151.5603 62.6360 45.5945 -13.3228 -58.0034 21.7627 -2201.0087 -2013.1550 -895.4628 176.6324 41.0423 83.2158 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum flufenoxystrobin CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.7126409 RMSD=7.817e-09 PG=C01 [X(C19H16Cl1F3O4)] 0 -3.5470478407 1.1351398772 -2.1075677313 0 -3.7788641529 -0.3627749688 3.4503717865 0 -4.8982802234 -1.6837136644 2.1389766528 0 -3.0685182979 -2.3846851649 3.0954177371 0 -0.6939804478 0.6868238923 -1.8937341892 0 3.7449889487 0.2022399854 -2.7476223698 0 2.491427993 -1.1518221628 1.5662224424 0 4.3531031492 -1.8547032321 -2.0535447292 0 1.4761402806 1.4347085261 -1.0082101313 0 2.6250078488 0.9780475447 -0.3437702293 0 0.7348735408 0.5557427859 -1.9916707919 0 0.9995519598 2.7235206769 -0.7580928466 0 3.2668644406 1.8272528087 0.5653071221 0 3.1673018132 -0.3937079834 -0.5581289422 0 -1.3335508249 0.180441479 -0.8168991711 0 1.6467300031 3.5596263863 0.1456580397 0 2.785662943 3.1088054363 0.8111944745 0 -2.8426490168 -0.8312984095 1.3202408794 0 -2.7349052208 0.3205066395 -0.7885330449 0 -0.708214994 -0.4682907486 0.255005448 0 -3.4822431102 -0.1794770641 0.2653321846 0 -1.458001901 -0.967715693 1.3130290909 0 3.8213955321 -0.7873757372 -1.8279827754 0 3.1004752923 -1.3514781246 0.3878754424 0 -3.6439460783 -1.3171623528 2.4902753484 0 4.348326745 -0.0816040192 -4.023413901 0 2.4637223034 -2.2722313696 2.4624183395 0 0.9552349097 0.8567644836 -3.0161745547 0 1.0153463137 -0.4951795418 -1.8841036714 0 0.1023189905 3.0587668433 -1.2659478321 0 4.1503301494 1.469726956 1.0816435663 0 1.2627749474 4.5561263445 0.331850311 0 3.2956299102 3.7512621889 1.5199806001 0 0.3656853954 -0.5658934221 0.2871620963 0 -4.5580066461 -0.0663240125 0.2572599673 0 -0.9573739508 -1.4638391512 2.1345273799 0 3.5303530327 -2.3336152263 0.2045920894 0 4.2019278797 0.8169579268 -4.6189851891 0 3.8640149923 -0.9399526294 -4.4923865016 0 5.4115303925 -0.2952944548 -3.9032659353 0 1.9116818244 -3.106821982 2.0198134005 0 3.4788711177 -2.5895918677 2.7177392062 0 1.952459273 -1.9287831107 3.3594924456 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H16ClF3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.547,1.1351,-2.1076;-3.7789,-.3628,3.4504;-4.8983,-1.6837,2.139;-3.0685,-2.3847,3.0954;-.694,.6868,-1.8937;3.745,.2022,-2.7476;2.4914,-1.1518,1.5662;4.3531,-1.8547,-2.0535;1.4761,1.4347,-1.0082;2.625,.978,-.3438;.7349,.5557,-1.9917;.9996,2.7235,-.7581;3.2669,1.8273,.5653;3.1673,-.3937,-.5581;-1.3336,.1804,-.8169;1.6467,3.5596,.1457;2.7857,3.1088,.8112;-2.8426,-.8313,1.3202;-2.7349,.3205,-.7885;-.7082,-.4683,.255;-3.4822,-.1795,.2653;-1.458,-.9677,1.313;3.8214,-.7874,-1.828;3.1005,-1.3515,.3879;-3.6439,-1.3172,2.4903;4.3483,-.0816,-4.0234;2.4637,-2.2722,2.4624;.9552,.8568,-3.0162;1.0153,-.4952,-1.8841;.1023,3.0588,-1.2659;4.1503,1.4697,1.0816;1.2628,4.5561,.3318;3.2956,3.7513,1.52;.3657,-.5659,.2872;-4.558,-.0663,.2573;-.9574,-1.4638,2.1345;3.5304,-2.3336,.2046;4.2019,.817,-4.619;3.864,-.94,-4.4924;5.4115,-.2953,-3.9033;1.9117,-3.1068,2.0198;3.4789,-2.5896,2.7177;1.9525,-1.9288,3.3595; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/ga #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 flufenoxystrobin CONF41 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 35 19 19 19 16 16 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 3 1 1 1 0 0 0 0 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 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1367 A 1205 A 1205 1759 1367 103 103 2679.9425331300 43 43 43 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 -0.0494964242 0.000000 5.760918 0.000000 5.273036 2.172033 0.000000 6.299938 2.172258 2.180406 0.000000 2.895981 6.259204 6.289542 6.321727 0.000000 7.379280 9.764361 10.106521 9.341155 4.546251 0.000000 7.429005 6.594633 7.430932 5.896727 5.049628 4.691925 0.000000 8.447157 9.932162 10.158473 9.048379 5.653137 2.254454 4.130689 0.000000 5.150801 7.122147 7.762898 7.216748 2.460266 3.113231 3.787962 4.493314 0.000000 6.421054 7.563260 8.357564 7.453337 3.674627 2.763103 2.863959 3.732843 1.403537 0.000000 4.322497 7.129750 7.335519 6.999313 1.438192 3.123655 4.319707 4.348064 1.513027 2.542936 0.000000 5.001560 7.075992 7.912089 7.582381 2.881990 4.225223 4.758825 5.821051 1.396686 2.420836 2.508193 0.000000 7.352053 7.922254 9.026234 8.017416 4.799558 3.720856 3.236977 4.647053 2.415935 1.399840 3.816524 2.774056 0.000000 7.058373 8.019866 8.601866 7.496522 4.226215 2.341529 2.354657 2.403518 2.530950 1.490552 2.978793 3.802136 2.490921 0.000000 2.734382 4.948155 4.991951 4.989610 1.350943 5.433207 4.699432 6.165155 3.082880 4.065736 2.408177 3.451678 5.078022 4.544698 0.000000 6.158773 7.466153 8.619924 8.140607 4.229780 4.903652 4.992922 6.440180 2.424003 2.803768 3.797759 1.390927 2.408746 4.293752 4.607329 0.000000 7.246913 7.880999 9.152826 8.346709 5.028971 4.693997 4.337002 5.941382 2.797800 2.428967 4.310443 2.408589 1.390824 3.779986 5.309795 1.394040 0.000000 4.014091 2.373493 2.371194 2.369658 4.153445 7.811062 5.349357 8.013029 5.404481 5.994826 5.068660 5.631937 6.705518 6.311836 2.805060 6.388614 6.889227 0.000000 1.750159 4.418715 4.155407 4.744938 2.349688 6.770602 5.918377 7.521413 4.361491 5.418380 3.679978 4.440898 6.334383 5.949726 1.408622 5.528412 6.388303 2.405242 0.000000 4.026377 4.432876 4.752183 4.160714 2.439585 5.412616 3.524801 5.733104 3.160463 3.682499 2.859843 3.759055 4.600768 3.960604 1.400314 4.667102 5.031118 2.412946 2.412187 0.000000 2.713498 3.204069 2.788984 3.611578 3.631316 7.839419 6.190518 8.341236 5.367781 6.245749 4.839285 5.437029 7.047510 6.703762 2.432621 6.348353 7.099114 1.395272 1.385327 2.789041 0.000000 4.526212 3.212567 3.609759 2.788992 3.688436 6.702895 3.961818 6.774180 4.446233 4.816840 4.248608 4.894317 5.540334 5.022365 2.422880 5.612392 5.905807 1.391370 2.776070 1.389611 2.411751 0.000000 7.620249 9.263113 9.621483 8.617551 4.750390 1.353113 3.663641 1.213581 3.333153 2.598259 3.370071 4.629672 3.587705 1.481669 5.341576 5.246032 4.818529 7.370396 6.730003 4.995801 7.621984 6.145772 0.000000 7.523302 7.594849 8.194927 6.815775 4.874250 3.558200 1.341381 2.789775 3.514307 2.487582 3.859508 4.725753 3.188024 1.347855 4.843433 5.127474 4.491373 6.038263 6.183133 3.912007 6.687360 4.667215 2.397491 0.000000 5.211846 1.360457 1.353191 1.355330 5.651354 9.183709 6.206773 9.213471 6.784355 7.252557 6.539853 6.959963 7.832761 7.519218 4.303272 7.567797 7.984258 1.499040 3.776096 3.786229 2.504166 2.507264 8.640564 7.064594 0.000000 8.215100 11.044807 11.226823 10.535252 5.527285 1.439524 5.986441 2.650337 4.431717 4.199103 4.194191 5.453929 5.086222 3.674293 6.529482 6.159411 5.999506 8.990374 7.797328 6.634984 8.928648 7.935759 2.365521 4.757015 10.384179 0.000000 8.283979 6.602421 7.392567 5.569472 6.140290 5.908399 1.435009 4.913045 5.173199 4.297094 5.552051 6.121522 4.588010 3.625959 5.584694 6.328145 5.637885 5.615909 6.657079 4.264746 6.675426 4.289846 4.738736 2.357322 6.181953 7.100465 0.000000 4.601479 8.106491 8.203246 8.003071 2.002165 2.878064 5.233801 4.452440 2.153435 3.153505 1.090312 2.930132 4.371783 3.535380 3.245422 4.216730 4.803219 6.006495 4.343627 3.901725 5.615451 5.281519 3.511392 4.589766 7.496627 3.661713 6.486997 0.000000 4.850084 7.173466 7.250432 6.711469 2.078226 2.946694 3.809822 3.607996 2.168868 2.670962 1.093011 3.410012 4.057418 2.529707 2.666966 4.578212 4.836048 5.026423 3.991241 2.747212 4.994803 4.069693 2.821780 3.200453 6.443590 3.982016 4.914057 1.764356 0.000000 4.210290 7.001014 7.687043 7.662042 2.579597 4.860468 5.608751 6.544590 2.142750 3.397611 2.681777 1.084128 3.858040 4.670622 3.247788 2.151441 3.393723 5.522121 3.971881 3.925608 5.067556 5.029740 5.379612 5.583398 6.876952 5.957695 6.920728 2.939315 3.721058 0.000000 8.338624 8.475911 9.640513 8.427547 5.738742 4.053900 3.139951 4.574096 3.394113 2.144799 4.684653 3.857983 1.083946 2.669754 5.944718 3.392899 2.149892 7.365691 7.226668 5.295725 7.851268 6.119482 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1.088158 7.028717 5.516222 7.049353 4.644255 7.190016 6.119708 3.716791 7.448407 3.191213 3.550639 8.732429 8.141488 8.208600 1.784427 1.782820 0.000000 C19H16ClF3O4 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 0 384.64910959999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0F0F0F0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4883,-3.5261,-.6025;4.9626,1.3436,1.2282;5.6703,.6772,-.7141;4.4335,2.4658,-.5548;.002,-2.0426,-.5335;-4.3354,-.7337,-.9105;-1.4036,2.7466,.2326;-4.3751,1.1486,-2.1506;-1.7576,-.9791,.8177;-2.5082,.2005,.9397;-1.3313,-1.5036,-.536;-1.3895,-1.6857,1.9649;-2.867,.6486,2.2164;-2.9128,1.0043,-.2486;1.0555,-1.204,-.4234;-1.7535,-1.2323,3.2285;-2.4953,-.0588,3.3547;3.3675,.3735,-.2373;2.3365,-1.7892,-.4491;.9623,.187,-.2917;3.4796,-1.012,-.3586;2.1092,.9661,-.1986;-3.9375,.5255,-1.2057;-2.3774,2.2114,-.5189;4.6017,1.2089,-.0765;-5.3295,-1.2969,-1.7862;-.9022,4.0213,-.1949;-1.9539,-2.348,-.8331;-1.4159,-.7368,-1.3103;-.7965,-2.587,1.8582;-3.4413,1.5633,2.3079;-1.4574,-1.7898,4.1097;-2.7814,.305,4.335;-.0005,.6701,-.234;4.4512,-1.4865,-.3903;2.018,2.0397,-.0944;-2.7164,2.7805,-1.3815;-5.5308,-2.2914,-1.3937;-4.9504,-1.3535,-2.8081;-6.235,-.6882,-1.7763;-.454,3.9456,-1.1902;-1.7,4.7696,-.2007;-.1414,4.3049,.5295; 0.2450918 0.1035209 0.0901724 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= 1205 RedAO= T EigKep= 1.01D-06 NBF= 1205 NBsUse= 1197 1.00D-06 EigRej= 8.13D-07 NBFU= 1197 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= 1347 1347 1347 1347 1347 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1794.71717601885 -1794.81020760047 -0.093031581619 -1794.81007993661 0.000127663858 -1794.81093972594 -0.000859789332 -1794.81100303720 -0.000063311260 -1794.81100925663 -0.000006219431 -1794.81101105696 -0.000001800331 -1794.81101113668 -0.000000079714 -1794.81101116325 -0.000000026569 -1794.81101116391 -0.000000000658 -1794.81101116395 -0.000000000049 -1794.81101116370 0.000000000255 -1794.81101116 12 1.788225968248e+03 -9.581650394255e+03 3.318720378137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771102125 LenY= 3769232069 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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2.08950 2.09273 2.10171 2.10494 2.10911 2.12324 2.13089 2.13722 2.13826 2.14138 2.14756 2.16153 2.16810 2.17763 2.18473 2.19205 2.20405 2.20610 2.21672 2.22721 2.23612 2.24200 2.24570 2.25472 2.26111 2.27435 2.28039 2.29749 2.30890 2.31603 2.32699 2.33431 2.35015 2.35363 2.35672 2.36559 2.38182 2.39045 2.40461 2.41407 2.43063 2.43696 2.45018 2.46244 2.47304 2.48194 2.49082 2.49810 2.50538 2.53401 2.54599 2.54654 2.56750 2.57426 2.57902 2.60332 2.62448 2.62948 2.64065 2.64664 2.66284 2.66967 2.68099 2.70336 2.71430 2.72119 2.72660 2.73117 2.74442 2.76089 2.77160 2.77672 2.78624 2.79156 2.79318 2.80333 2.80835 2.81460 2.82154 2.82765 2.83432 2.84217 2.84655 2.86005 2.86127 2.86493 2.87639 2.88314 2.88751 2.89576 2.90018 2.90323 2.90696 2.91055 2.91446 2.91957 2.92557 2.93051 2.93978 2.94536 2.94813 2.94933 2.95812 2.96848 2.97036 2.97747 2.98012 2.98911 2.99772 3.00652 3.01865 3.04413 3.04742 3.05154 3.06470 3.06692 3.07136 3.08451 3.08840 3.08927 3.10013 3.10556 3.11209 3.12115 3.13350 3.14227 3.14617 3.15316 3.16251 3.16645 3.17400 3.17531 3.18458 3.19591 3.20914 3.21148 3.22337 3.22635 3.24014 3.24164 3.24571 3.25386 3.26024 3.27305 3.27664 3.28052 3.28650 3.29473 3.30135 3.30476 3.31063 3.31986 3.32348 3.33571 3.34073 3.34768 3.35187 3.35513 3.35924 3.36482 3.37828 3.38831 3.39616 3.41140 3.41694 3.42269 3.43624 3.44355 3.44698 3.45414 3.45658 3.47866 3.48132 3.48740 3.48846 3.49402 3.50662 3.51718 3.52096 3.52490 3.53476 3.53915 3.55409 3.55841 3.56973 3.57914 3.58574 3.59389 3.59891 3.60488 3.61102 3.61852 3.62210 3.63531 3.64099 3.64257 3.65814 3.66012 3.66549 3.67188 3.68291 3.68909 3.69367 3.70105 3.71170 3.71737 3.72350 3.73808 3.74195 3.75359 3.75958 3.76936 3.78320 3.80067 3.81254 3.82478 3.82929 3.83660 3.84570 3.84999 3.85672 3.86177 3.88445 3.90319 3.90650 3.91923 3.92915 3.93440 3.95713 3.97775 4.00671 4.02391 4.04221 4.05395 4.06398 4.09852 4.10580 4.10874 4.12243 4.13833 4.15385 4.15562 4.16850 4.17876 4.19145 4.19397 4.20604 4.21452 4.23391 4.23462 4.23997 4.24653 4.25417 4.26176 4.27521 4.28024 4.28290 4.29179 4.30962 4.31644 4.32839 4.33915 4.35193 4.35666 4.36233 4.37095 4.37572 4.38295 4.39316 4.39668 4.40019 4.41605 4.42267 4.42884 4.43820 4.44623 4.45181 4.46033 4.46513 4.47699 4.47813 4.48767 4.49511 4.50223 4.51634 4.53092 4.54717 4.55375 4.55646 4.56064 4.57106 4.59720 4.60219 4.61323 4.61943 4.63494 4.64421 4.65315 4.66837 4.67454 4.68791 4.69971 4.70415 4.70564 4.71825 4.72699 4.74707 4.75175 4.75944 4.77182 4.77566 4.78454 4.79860 4.80975 4.82337 4.84979 4.85790 4.87505 4.89062 4.91772 4.93032 4.94489 4.95520 4.97305 4.99530 5.01841 5.04417 5.07368 5.09547 5.10257 5.11148 5.14335 5.15503 5.17423 5.17933 5.18582 5.18869 5.19670 5.20686 5.22696 5.24168 5.26183 5.27316 5.29035 5.29603 5.30719 5.34386 5.35961 5.38639 5.41232 5.43230 5.43694 5.45550 5.47107 5.49354 5.52257 5.53804 5.54933 5.56154 5.59817 5.62994 5.64328 5.64859 5.65375 5.68264 5.70476 5.74092 5.75937 5.76682 5.79259 5.81656 5.82222 5.83673 5.84728 5.87770 5.88953 5.90030 5.91992 5.92867 5.93328 5.93821 5.95234 5.96372 5.98357 6.01024 6.04275 6.08188 6.12547 6.14517 6.20168 6.34861 6.37607 6.38370 6.40833 6.41214 6.45998 6.48198 6.48334 6.50583 6.52619 6.53381 6.53489 6.55763 6.59205 6.59783 6.60597 6.61090 6.61494 6.62760 6.63081 6.65418 6.68108 6.68618 6.72626 6.73772 6.73888 6.78641 6.83021 6.83208 6.83691 6.85078 6.85731 6.90535 6.92562 6.97595 6.99958 7.05450 7.09737 7.10710 7.12749 7.15088 7.15388 7.17405 7.19036 7.19886 7.20429 7.22434 7.24108 7.24968 7.25609 7.26613 7.28019 7.28468 7.30586 7.31354 7.32284 7.32771 7.34074 7.34181 7.34602 7.35309 7.36728 7.38115 7.38335 7.40835 7.41379 7.42018 7.43497 7.43977 7.45045 7.46636 7.47656 7.48244 7.48797 7.50475 7.51346 7.53429 7.54201 7.55209 7.56998 7.60043 7.61526 7.62046 7.65447 7.66776 7.67726 7.68429 7.69018 7.70069 7.71241 7.74126 7.74968 7.81872 7.85526 7.87241 7.88550 7.88819 7.92044 7.92981 7.93282 7.94256 7.95386 7.95849 7.95923 7.96607 7.97999 7.98113 7.99616 8.01090 8.05391 8.08365 8.09841 8.10701 8.11943 8.14006 8.15348 8.19394 8.25660 8.28635 8.29385 8.32434 8.33224 8.36016 8.37406 8.41194 8.43746 8.44866 8.48445 8.49720 8.59219 8.62798 8.67182 8.94062 8.98431 9.10014 9.12485 9.37242 9.39773 10.08849 14.38478 14.42454 14.44457 14.45686 14.47594 14.49107 14.51104 14.51802 14.52280 14.53751 14.58877 14.69194 14.79622 14.92920 14.96419 15.05605 15.05988 15.07722 15.09270 15.22210 19.29258 19.30263 19.31729 19.35149 19.35443 19.35892 19.37399 19.37833 19.40345 19.45522 19.45917 19.46631 19.62694 19.85215 19.86122 24.05565 24.08006 24.27537 24.31482 24.42726 24.43770 24.50740 24.89999 24.96929 24.99231 25.00897 25.13199 25.33334 25.36438 25.40849 25.41261 25.67263 25.77858 25.79152 26.13709 27.11267 28.41894 50.22010 50.24097 50.29791 50.49763 66.96676 67.03721 67.05313 216.09846 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 Cl F F F O O O O 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 -0.384011 -0.450128 -0.509531 -0.507691 -0.651272 -0.472841 -0.430639 -0.763827 0.806078 0.725121 -0.168386 -0.375580 -0.367991 -0.269102 0.198156 -0.365816 -0.314795 0.230588 0.356670 -0.429169 -0.369857 -0.191334 0.604904 0.071291 1.494845 -0.043039 -0.112403 0.161474 0.178980 0.142807 0.131060 0.134853 0.134420 0.373643 0.151904 0.143305 0.193926 0.149162 0.162017 0.155043 0.163517 0.156453 0.157192 -0.00000 -3.7681 1.6641 0.7355 4.1843 -177.1642 -150.1363 -162.4951 1.6242 -3.5650 1.6794 -13.8990 13.1289 0.7701 1.6242 -3.5650 1.6794 -34.7307 97.7420 18.7302 -17.1770 -66.9075 2.3886 16.9474 -8.6248 -5.1476 -32.1612 -9859.2197 -3181.0047 -1822.2629 155.3016 49.9443 52.3176 -11.8601 -54.8345 22.3061 -2194.6855 -2006.2383 -893.9849 171.0822 39.2726 82.4050 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-04T00:00:00.000 0 Single Point flufenoxystrobin CONF41 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1794.8110112 RMSD=5.649e-09 Dipole=1.6422565,0.0641679,0.0947606 Quadrupole=-7.5216476,2.791176,4.7304716,-0.2763893,7.2681292,-3.8680925 PG=C01 [X(C19H16Cl1F3O4)] 0 -3.5470478407 1.1351398772 -2.1075677313 0 -3.7788641529 -0.3627749688 3.4503717865 0 -4.8982802234 -1.6837136644 2.1389766528 0 -3.0685182979 -2.3846851649 3.0954177371 0 -0.6939804478 0.6868238923 -1.8937341892 0 3.7449889487 0.2022399854 -2.7476223698 0 2.491427993 -1.1518221628 1.5662224424 0 4.3531031492 -1.8547032321 -2.0535447292 0 1.4761402806 1.4347085261 -1.0082101313 0 2.6250078488 0.9780475447 -0.3437702293 0 0.7348735408 0.5557427859 -1.9916707919 0 0.9995519598 2.7235206769 -0.7580928466 0 3.2668644406 1.8272528087 0.5653071221 0 3.1673018132 -0.3937079834 -0.5581289422 0 -1.3335508249 0.180441479 -0.8168991711 0 1.6467300031 3.5596263863 0.1456580397 0 2.785662943 3.1088054363 0.8111944745 0 -2.8426490168 -0.8312984095 1.3202408794 0 -2.7349052208 0.3205066395 -0.7885330449 0 -0.708214994 -0.4682907486 0.255005448 0 -3.4822431102 -0.1794770641 0.2653321846 0 -1.458001901 -0.967715693 1.3130290909 0 3.8213955321 -0.7873757372 -1.8279827754 0 3.1004752923 -1.3514781246 0.3878754424 0 -3.6439460783 -1.3171623528 2.4902753484 0 4.348326745 -0.0816040192 -4.023413901 0 2.4637223034 -2.2722313696 2.4624183395 0 0.9552349097 0.8567644836 -3.0161745547 0 1.0153463137 -0.4951795418 -1.8841036714 0 0.1023189905 3.0587668433 -1.2659478321 0 4.1503301494 1.469726956 1.0816435663 0 1.2627749474 4.5561263445 0.331850311 0 3.2956299102 3.7512621889 1.5199806001 0 0.3656853954 -0.5658934221 0.2871620963 0 -4.5580066461 -0.0663240125 0.2572599673 0 -0.9573739508 -1.4638391512 2.1345273799 0 3.5303530327 -2.3336152263 0.2045920894 0 4.2019278797 0.8169579268 -4.6189851891 0 3.8640149923 -0.9399526294 -4.4923865016 0 5.4115303925 -0.2952944548 -3.9032659353 0 1.9116818244 -3.106821982 2.0198134005 0 3.4788711177 -2.5895918677 2.7177392062 0 1.952459273 -1.9287831107 3.3594924456