Gaussian 16 GINC-HAMILTON30 APULGAR Optimization PyridalylCONF15 water EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 124 124 754 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H14Cl4F3NO3)] C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6108,2.2493,-3.2301;.016,2.7505,1.5343;5.4604,.8495,-.1952;3.6832,-.6411,1.5974;-.1126,-4.7799,1.6891;.576,-4.0876,-.2539;1.5435,-3.3809,1.5693;-2.0926,3.4486,-.5766;-3.2448,.5549,1.2098;1.0732,-.9279,-1.9172;-2.3966,-1.2877,.0759;-4.286,2.4312,.1312;-3.0949,3.3214,.4735;-3.99,.9387,.0292;-1.2878,2.3738,-.8457;-1.3925,1.7115,-2.084;-.2798,1.9167,.0148;-2.3929,-.4894,1.1425;.3661,.1747,-1.5126;-.5881,.6354,-2.4263;.5345,.8257,-.2894;-1.5343,-.6562,2.2474;-.6087,-2.5375,1.0867;-.6322,-1.6995,2.2143;-1.5007,-2.2877,.0517;.3397,-3.6904,1.0203;2.1188,-1.4319,-1.0707;3.3257,-.5409,-1.1055;4.0458,-.1689,-.0488;-5.024,2.5983,.9251;-4.7433,2.753,-.81;-2.6227,2.9818,1.3967;-3.4368,4.3473,.6212;-3.4109,.6933,-.8588;-4.9187,.3601,-.0072;-.7032,.133,-3.3789;1.2737,.513,.433;-1.5849,.0382,3.0769;.0596,-1.86,3.0343;-1.5014,-2.9127,-.8358;2.3659,-2.4066,-1.4992;1.7515,-1.5934,-.057;3.6373,-.1899,-2.0848; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497915/Gau-1868369.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497915/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_ins chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_insect #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Pyridalyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.757 1.7583 1.7492 1.7505 1.356 1.3555 1.3588 1.4573 1.3694 1.4479 1.3494 1.3709 1.4365 1.3322 1.3429 1.5259 1.525 1.0967 1.0948 1.0911 1.0915 1.0882 1.0947 1.4081 1.4019 1.3864 1.3949 1.4092 1.3992 1.3959 1.0831 1.0799 1.3796 1.083 1.4051 1.3889 1.4943 1.0847 1.0856 1.5006 1.093 1.0903 1.3317 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.5086 119.3009 118.9282 117.3074 115.7493 105.9003 110.3327 109.1518 108.1364 107.2496 115.2228 109.832 103.3526 110.2476 109.518 108.2798 107.744 109.3686 108.8845 112.2455 110.7822 107.7684 119.8841 123.9029 116.0969 118.7665 118.6075 122.6155 119.7889 117.4576 122.7429 120.1268 115.9232 123.9499 115.082 124.8551 120.0614 119.3438 121.0341 119.6064 119.0408 118.7014 122.2577 117.9777 119.7481 122.2619 118.6837 120.4203 120.8839 118.7615 120.713 120.5156 123.2995 116.2966 120.4039 106.6407 106.2152 112.7232 106.9803 112.2384 111.6314 111.3128 104.2677 110.7731 109.7917 112.3591 107.9691 125.6179 116.3296 118.0442 113.7844 122.2385 123.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -71.9272 53.2814 168.6412 113.4934 -70.5807 -152.1168 -29.853 87.6718 -10.7507 169.1672 177.0286 -3.4224 -73.4902 168.2001 52.2928 178.2252 -1.6858 1.5159 -178.5178 69.7981 -55.1949 -174.237 -169.1291 65.8779 -53.1642 -53.3834 -178.3764 62.5815 49.0262 -71.444 168.0331 -70.2813 169.2485 48.7256 173.3545 52.8842 -67.6387 -2.5306 178.6665 -178.7657 2.4313 -0.6167 -179.4028 175.4501 -3.336 -178.5272 0.029 0.2776 178.8337 -177.3074 2.7992 1.5053 -178.388 -179.0733 -0.3182 0.8411 179.5962 177.3178 -1.2592 -2.2545 179.1685 -178.1338 1.7555 1.3942 -178.7164 0.2265 179.0846 -178.4953 0.3627 -0.3715 -179.2319 -179.1138 2.0258 -0.5208 179.5142 178.2155 -1.7496 81.4876 -158.0716 -37.9684 -97.2267 23.214 143.3172 136.729 -44.3459 -108.3386 70.5864 11.83 -169.245 178.7127 -1.1963 -0.1957 179.8953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 783 A 754 A 1224 783 3789.6810443091 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= 754 RedAO= T EigKep= 1.09D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.88D-07 NBFU= 751 Berny optimization. local minimum Step number 42 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00367 0.00445 0.00550 0.00699 0.00904 0.01490 0.01591 0.01731 0.01999 0.02037 0.02124 0.02133 0.02154 0.02159 0.02181 0.02231 0.02238 0.02268 0.02344 0.02478 0.02514 0.02771 0.02995 0.03019 0.03312 0.03376 0.03824 0.04296 0.04908 0.05207 0.05650 0.05847 0.06036 0.06810 0.07388 0.07650 0.08908 0.10229 0.10626 0.11181 0.11630 0.12072 0.12337 0.13076 0.14178 0.14880 0.15224 0.15827 0.15909 0.15995 0.16015 0.16053 0.16174 0.20498 0.21574 0.22370 0.22906 0.23439 0.23527 0.23672 0.23941 0.24295 0.24695 0.24847 0.24962 0.24975 0.25067 0.25232 0.25440 0.25683 0.27012 0.27272 0.27972 0.29182 0.29682 0.29737 0.29910 0.30685 0.30799 0.31837 0.33389 0.33449 0.34073 0.34160 0.34263 0.34446 0.34576 0.34687 0.35106 0.35176 0.35313 0.35326 0.35386 0.35628 0.35639 0.36298 0.37028 0.37577 0.38342 0.40010 0.40794 0.41708 0.42095 0.42919 0.44386 0.45471 0.46113 0.46474 0.46809 0.47596 0.48303 0.50263 0.50992 0.52205 0.54145 0.55400 0.56814 0.57516 0.58668 0.62086 0.67487 5.69585 -1.36016885e-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 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31990 3.32237 3.30513 3.30570 2.58084 2.55735 2.56914 2.76140 2.58803 2.74273 2.54667 2.59302 2.72374 2.51058 2.53459 2.87986 2.87789 2.07017 2.06644 2.05776 2.05849 2.05280 2.06425 2.65524 2.64386 2.61539 2.63068 2.65915 2.63794 2.63134 2.04408 2.03793 2.60086 2.04364 2.65285 2.61868 2.81905 2.04711 2.04743 2.83218 2.06159 2.05789 2.50842 2.04988 2.07614 2.08718 2.07672 2.05224 2.02369 1.84678 1.92653 1.90608 1.88501 1.87002 2.01131 1.91140 1.80055 1.92985 1.91196 1.89177 1.88311 1.90333 1.89719 1.95944 1.93451 1.88530 2.09317 2.16169 2.02605 2.07381 2.06866 2.14061 2.09206 2.04903 2.14192 2.09693 2.02581 2.16044 2.01480 2.17259 2.09572 2.08245 2.11088 2.08963 2.07834 2.07166 2.13313 2.06040 2.09150 2.13106 2.07329 2.09902 2.11028 2.07189 2.10377 2.10743 2.14770 2.02838 2.10709 1.85257 1.84226 1.96291 1.86434 1.97110 1.96144 1.93743 1.81577 1.93142 1.91430 1.97178 1.88589 2.19863 2.02697 2.05757 1.98137 2.13353 2.16828 -1.23929 0.94929 2.96086 1.98301 -1.23400 -2.64292 -0.51023 1.54128 -0.21615 2.92551 2.96087 -0.19491 -1.21909 3.00642 0.98484 3.10933 -0.03234 0.02460 -3.12250 1.20845 -0.97055 -3.05441 -2.95927 1.14491 -0.93895 -0.94170 -3.12070 1.07863 0.86000 -1.23773 2.93536 -1.22342 2.96203 0.85193 3.03173 0.93400 -1.17610 -0.05335 3.10328 -3.12522 0.03141 -0.00147 -3.12217 3.06736 -0.05335 -3.11688 0.00181 0.00972 3.12841 -3.08765 0.06584 0.03354 -3.09616 -3.12231 -0.00308 0.01936 3.13858 3.09662 -0.02235 -0.03145 3.13276 -3.11617 0.01309 0.01061 3.13987 0.00218 3.12910 -3.11651 0.01041 -0.00902 -3.13591 -3.11386 0.04243 -0.00445 -3.14029 3.10014 -0.03570 1.35358 -2.83323 -0.72254 -1.75047 0.34591 2.45659 2.31642 -0.83069 -1.96993 1.16615 0.13505 -3.01206 3.13251 -0.00547 -0.00348 -3.14146 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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3.31990 3.32238 3.30513 3.30570 2.58084 2.55735 2.56915 2.76139 2.58803 2.74273 2.54666 2.59303 2.72374 2.51057 2.53459 2.87986 2.87788 2.07017 2.06644 2.05776 2.05849 2.05280 2.06425 2.65524 2.64386 2.61539 2.63068 2.65915 2.63794 2.63134 2.04408 2.03793 2.60086 2.04364 2.65286 2.61868 2.81905 2.04711 2.04743 2.83218 2.06159 2.05789 2.50842 2.04988 2.07615 2.08717 2.07673 2.05225 2.02370 1.84678 1.92653 1.90607 1.88501 1.87003 2.01131 1.91140 1.80054 1.92986 1.91196 1.89177 1.88310 1.90333 1.89721 1.95944 1.93451 1.88530 2.09317 2.16169 2.02604 2.07381 2.06866 2.14061 2.09206 2.04903 2.14192 2.09693 2.02581 2.16044 2.01479 2.17259 2.09571 2.08245 2.11087 2.08963 2.07834 2.07165 2.13314 2.06040 2.09150 2.13106 2.07330 2.09902 2.11027 2.07189 2.10377 2.10743 2.14770 2.02838 2.10709 1.85257 1.84225 1.96292 1.86433 1.97111 1.96144 1.93744 1.81576 1.93142 1.91430 1.97178 1.88589 2.19863 2.02697 2.05758 1.98137 2.13353 2.16827 -1.23933 0.94925 2.96082 1.98305 -1.23395 -2.64298 -0.51030 1.54122 -0.21611 2.92553 2.96096 -0.19482 -1.21909 3.00643 0.98484 3.10933 -0.03232 0.02461 -3.12253 1.20840 -0.97061 -3.05448 -2.95933 1.14485 -0.93902 -0.94175 -3.12076 1.07856 0.86001 -1.23772 2.93537 -1.22342 2.96204 0.85195 3.03173 0.93401 -1.17609 -0.05331 3.10332 -3.12519 0.03144 -0.00150 -3.12221 3.06734 -0.05337 -3.11689 0.00181 0.00971 3.12840 -3.08766 0.06580 0.03353 -3.09619 -3.12231 -0.00307 0.01934 3.13857 3.09660 -0.02237 -0.03148 3.13273 -3.11615 0.01314 0.01064 3.13993 0.00218 3.12909 -3.11652 0.01039 -0.00900 -3.13587 -3.11385 0.04246 -0.00448 -3.14028 3.10013 -0.03568 1.35373 -2.83308 -0.72240 -1.75033 0.34604 2.45672 2.31656 -0.83058 -1.96980 1.16625 0.13517 -3.01197 3.13247 -0.00552 -0.00349 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000534 0.000145 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.593237e-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 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7568 1.7581 1.749 1.7493 1.3657 1.3533 1.3595 1.4613 1.3695 1.4514 1.3476 1.3722 1.4413 1.3285 1.3412 1.524 1.5229 1.0955 1.0935 1.0889 1.0893 1.0863 1.0924 1.4051 1.3991 1.384 1.3921 1.4072 1.3959 1.3924 1.0817 1.0784 1.3763 1.0814 1.4038 1.3857 1.4918 1.0833 1.0835 1.4987 1.0909 1.089 1.3274 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.9538 119.5865 118.9875 117.585 115.9486 105.8125 110.3822 109.2104 108.0031 107.1445 115.2395 109.5149 103.1636 110.5723 109.5475 108.3905 107.8944 109.0528 108.7011 112.2675 110.8395 108.0196 119.9296 123.856 116.0839 118.8208 118.5257 122.6481 119.8662 117.4007 122.7229 120.1454 116.0705 123.7841 115.4393 124.48 120.0757 119.3158 120.9443 119.727 119.0799 118.6971 122.2193 118.0521 119.8341 122.1008 118.791 120.2648 120.91 118.7108 120.5369 120.7469 123.0542 116.2178 120.7273 106.1447 105.5535 112.4664 106.819 112.9357 112.3821 111.0066 104.0359 110.6622 109.6816 112.9748 108.0535 125.9723 116.137 117.8899 113.5242 122.2424 124.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 16 17 12 34 35 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179.4795 -0.3136 -0.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0689597931 PCM SMD-Coulomb. 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3.658580 2.501493 0.000000 5.826440 6.286719 8.089631 6.378285 3.481522 2.450684 3.893442 6.394347 4.379324 3.482644 2.063198 6.102937 6.570073 4.667065 5.291078 4.812792 5.038842 3.248023 3.704277 4.037656 4.283879 3.815501 2.151382 3.393116 1.083452 2.728293 4.098255 5.541000 6.409693 6.770381 6.529408 6.413043 7.654488 4.084616 4.801430 4.114217 4.551639 4.894701 4.302301 0.000000 7.037979 6.421360 4.690540 3.854633 4.945079 3.087267 3.444799 7.421828 7.037845 2.007571 5.318872 8.469156 8.211669 7.461258 6.056783 5.611403 5.290802 5.932315 3.271008 4.346305 3.907924 5.843026 4.153068 5.001415 4.376185 3.713591 1.090948 2.130184 3.172926 9.347369 8.879808 7.970822 9.191977 6.685896 8.070541 4.412603 3.661930 6.660415 5.281462 4.180874 0.000000 6.680489 4.944547 4.451338 2.730293 4.263174 3.002871 2.494386 6.408727 5.769565 2.090703 4.376358 7.392611 7.023906 6.442479 5.103623 5.040994 4.082225 4.658385 2.707251 4.051642 2.731342 4.315119 3.012756 3.493707 3.555216 2.936919 1.088988 2.169374 2.708070 8.175927 7.972385 6.612712 8.002929 5.847757 7.134941 4.523522 2.184327 5.027334 3.698647 3.811440 1.764203 0.000000 6.664042 5.935663 2.816439 3.705434 7.245932 5.561023 5.457666 6.872811 7.727466 2.684757 6.591643 8.606906 7.982669 7.999854 5.624473 5.277585 4.912722 6.938873 3.321821 4.226693 3.762823 6.888790 5.956127 6.404226 6.069857 5.926772 2.203454 1.084749 2.070209 9.572271 8.911374 7.849028 8.778035 7.187890 8.830109 4.420657 3.644614 7.467743 6.649217 6.070235 2.590406 3.107701 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7123,-1.533,2.3564;-1.022,-1.5827,-2.3952;4.0245,-3.8117,-.1851;3.6863,-1.1662,-1.3884;2.4883,4.5128,.0076;2.4583,3.09,1.6505;3.2281,2.4958,-.2986;-3.4683,-1.8527,-.5734;-2.872,1.6438,-1.1557;1.1823,-.3661,2.0904;-1.402,2.3391,.4981;-4.809,.2746,-.7583;-4.154,-.9114,-1.4561;-3.8589,1.2972,-.1494;-2.2979,-1.4683,.0249;-2.2428,-1.3096,1.4199;-1.091,-1.2973,-.6618;-1.6404,2.0346,-.773;.0907,-.7559,1.356;-1.0797,-.9666,2.087;.0908,-.9274,-.0259;-.6668,2.092,-1.7873;.8821,2.7642,-.093;.6113,2.464,-1.4373;-.1492,2.6853,.8293;2.2463,3.2052,.3189;2.4777,-.3451,1.4589;2.9609,-1.7356,1.1775;3.4777,-2.1647,.0326;-5.4266,.7646,-1.5189;-5.4829,-.072,.03;-3.4661,-.5692,-2.2277;-4.9204,-1.526,-1.9268;-3.3492,.9132,.7297;-4.3965,2.2029,.1404;-1.0713,-.8398,3.1612;.9744,-.7724,-.6244;-.9307,1.827,-2.802;1.3949,2.5104,-2.1839;.0244,2.9113,1.8746;3.1255,.1261,2.1996;2.4629,.2873,.5725;2.8792,-2.4444,1.9946; 0.1558892 0.1076567 0.0829580 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= 771 767 770 770 771 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= 754 RedAO= T EigKep= 1.09D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.65D-07 NBFU= 751 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= 770 768 769 769 770 MxSgAt= 43 MxSgA2= 43. 1 -2.33737312e-01 8.01590282e-01 -3.78179570e-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 17 17 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000262364 -0.000175819 0.000073484 0.000089370 -0.000204638 -0.000230483 -0.000338802 -0.000198330 0.000182462 0.000331727 0.000530323 -0.000614463 -0.000083191 -0.003646087 0.001309816 0.000571618 -0.002155605 0.001090103 0.000850442 -0.002470975 0.000212269 0.001304698 -0.000228925 -0.000354071 0.001350636 -0.002470554 -0.000262229 -0.000405229 0.000325464 0.000623423 0.001803059 0.000065668 0.003475769 -0.000053692 -0.000007154 -0.000319668 -0.002211710 0.000625177 0.002479677 -0.001841390 0.001125143 -0.002147861 0.001842261 -0.002378387 -0.001090945 0.001704667 -0.000793671 0.001514360 -0.000732572 -0.000641657 -0.002113065 0.000356403 -0.000777308 -0.000135586 -0.002135611 0.002744775 -0.000135933 0.000209043 0.001152743 0.001584485 -0.000769449 -0.000224572 -0.001356026 0.000474021 -0.001644473 -0.001389404 -0.002652743 0.002158151 -0.000171765 -0.000706524 0.000819443 -0.000193777 0.000597950 -0.000618828 0.000198801 -0.001737952 0.006821435 -0.002165692 0.002324727 -0.000766620 0.000717922 0.002654337 0.000833094 0.002729321 -0.002629696 -0.001346069 -0.003511576 0.000619666 -0.000009342 -0.000630098 0.000227563 -0.000333849 0.000798318 -0.000120223 0.000644454 -0.001263204 0.000390811 -0.001250819 -0.000273734 -0.000303245 0.000332407 0.001390538 0.001139625 0.000662872 0.000347302 -0.000121954 0.000527597 0.000850034 -0.001082600 0.000359997 -0.000515615 0.000204121 -0.000804765 -0.000747932 -0.000936637 0.000426339 -0.000553167 -0.000443136 0.000870584 0.000998414 0.000093584 0.001480509 0.000282949 0.000066265 0.000942242 -0.001541041 -0.000162606 -0.000299971 0.000857884 0.006821435 0.001406289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3115.57732065181 -3115.57732337452 -0.000002722709 -3115.57732337198 0.000000002543 -3115.57732340401 -0.000000032031 -3115.57732340481 -0.000000000799 -3115.57732340473 0.000000000079 -3115.57732340476 -0.000000000029 -3115.57732340503 -0.000000000273 -3115.57732341 8 3.106488149389e+03 -1.492127137612e+04 4.919334949523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829908296 LenY= 2829294424 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) PT670735.200S Thu Oct 3 10:01:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.239965 -0.326397 0.474552 0.311475 -0.055649 -0.095448 -0.079347 -0.141620 0.007884 -0.048941 -0.012325 -0.478375 -0.223252 -0.149517 -1.069633 1.450237 0.255955 0.075026 -1.301331 -0.382696 0.636730 -0.419974 0.131016 -0.534405 -0.379831 0.739018 -0.338470 -0.405958 -0.520529 0.187558 0.205299 0.186538 0.189722 0.209191 0.194513 0.187128 0.139620 0.186750 0.199870 0.190071 0.219699 0.135510 0.210370 -0.00000 -101.58038 -101.57748 -101.56593 -101.56446 -24.72381 -24.72125 -24.71775 -19.17067 -19.16770 -19.15734 -14.32503 -10.43935 -10.29937 -10.28249 -10.25599 -10.25589 -10.25340 -10.25180 -10.24248 -10.22882 -10.22389 -10.22374 -10.20716 -10.20637 -10.20412 -10.19452 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1.98439 1.98858 1.99875 2.00655 2.00891 2.01171 2.02318 2.03959 2.04870 2.06353 2.07172 2.07788 2.09929 2.10673 2.10966 2.12502 2.12595 2.13275 2.14031 2.16588 2.16795 2.17582 2.18985 2.20976 2.22792 2.23387 2.24717 2.25546 2.26238 2.26670 2.26920 2.27710 2.29903 2.30303 2.31104 2.31524 2.31826 2.34300 2.34513 2.35170 2.36775 2.37825 2.38187 2.38589 2.41424 2.41935 2.45047 2.47948 2.48669 2.48832 2.50298 2.51716 2.53811 2.54063 2.55075 2.55866 2.56745 2.57271 2.58157 2.59337 2.60826 2.62901 2.63944 2.65265 2.66752 2.67931 2.68437 2.71194 2.71811 2.73311 2.74206 2.74588 2.75391 2.77013 2.78142 2.79417 2.79480 2.80412 2.80978 2.81760 2.82889 2.83145 2.84058 2.84684 2.85058 2.85735 2.86337 2.87406 2.89375 2.89671 2.91011 2.92002 2.93329 2.94650 2.95097 2.95526 2.96462 2.96880 2.98822 2.99780 2.99961 3.01393 3.02379 3.05832 3.07042 3.08951 3.10381 3.11662 3.12110 3.13893 3.15592 3.16813 3.17626 3.18572 3.20218 3.20980 3.21793 3.22207 3.25546 3.27331 3.27736 3.30087 3.32651 3.37098 3.38105 3.39718 3.41700 3.43305 3.45344 3.48797 3.50842 3.54945 3.55998 3.63215 3.69867 3.71076 3.72142 3.74440 3.74700 3.75140 3.77244 3.77916 3.78587 3.79573 3.79966 3.80633 3.84115 3.86077 3.88327 3.88912 3.90639 3.92774 3.96276 3.96827 4.00452 4.03457 4.06894 4.07746 4.09421 4.10410 4.10887 4.13354 4.15366 4.15996 4.18660 4.20544 4.22804 4.27592 4.34447 4.45168 4.51091 4.71736 4.83387 4.91306 4.92954 5.13854 5.14766 5.18730 5.22367 5.36765 5.41851 5.42673 5.71940 5.81728 5.83632 6.33830 6.36863 6.39480 6.39995 6.41614 6.45377 6.50915 6.72410 6.75519 9.75213 9.81051 9.81842 9.89354 23.50487 23.53052 23.55650 23.73314 23.85217 23.88887 23.89334 23.90109 23.92568 23.93648 23.96735 23.97773 24.00501 24.07386 24.07785 24.14405 24.15047 24.19022 25.85251 25.91781 25.95446 25.96650 26.06630 26.14373 26.25464 26.31127 26.54364 26.56396 26.80213 26.95654 35.68370 49.96277 49.97987 49.99637 66.75837 66.77852 66.83390 215.74322 215.80986 215.81937 215.90801 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 Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.246216 -0.358329 0.474634 0.293732 -0.069549 -0.108011 -0.077693 -0.143270 0.005010 -0.063662 -0.017567 -0.468048 -0.220241 -0.152115 -1.226542 1.525467 0.472937 0.001572 -1.324025 -0.327553 0.559148 -0.320408 0.051807 -0.504505 -0.415185 0.791574 -0.385521 -0.350341 -0.527920 0.187877 0.205975 0.188683 0.190240 0.209387 0.195251 0.186403 0.122702 0.186431 0.197804 0.188152 0.215596 0.154179 0.209708 -0.00000 -2.76647056e-01 6.87687912e-01 -3.28122900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7032 1.7479 -0.8340 2.0604 -190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172 7.1778 -16.3540 9.1761 -11.0359 10.0301 -7.1172 -74.7066 7.5687 -12.8132 6.6989 31.7292 -12.9896 22.5678 20.9178 3.5188 -22.3809 -8665.3509 -5612.1661 -2281.6516 11.7066 234.2504 -57.8165 21.2004 30.0901 6.9257 -2591.0815 -1844.5312 -1272.8803 2.0864 12.3352 48.4757 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5143,2.2751,-3.216;.0064,2.6325,1.6148;5.3892,1.1546,-.4252;3.7894,-.3723,1.4906;-.2075,-4.7951,1.8046;.4317,-4.2142,-.1899;1.474,-3.4451,1.5612;-2.0248,3.4243,-.5356;-3.2847,.5422,1.2039;1.0939,-.9795,-1.8825;-2.4468,-1.3108,.0887;-4.2585,2.4529,.1153;-3.0607,3.3175,.4895;-3.9929,.9572,.0069;-1.2423,2.3328,-.8037;-1.3319,1.6959,-2.0529;-.2681,1.8385,.0703;-2.4446,-.51,1.1488;.3872,.1245,-1.4769;-.5371,.6172,-2.3998;.5301,.7399,-.236;-1.599,-.6851,2.2599;-.6833,-2.5725,1.1108;-.708,-1.7338,2.2363;-1.5636,-2.32,.0708;.2437,-3.7403,1.0637;2.2188,-1.417,-1.0948;3.3578,-.4486,-1.2005;4.0666,.0351,-.1878;-5.0093,2.6303,.893;-4.6898,2.789,-.8317;-2.6159,2.9722,1.4216;-3.3836,4.3491,.6243;-3.3937,.7076,-.8641;-4.9301,.3997,-.0566;-.6377,.1398,-3.3652;1.2319,.3874,.5031;-1.649,.008,3.0885;-.0303,-1.899,3.0651;-1.5722,-2.948,-.812;2.503,-2.3691,-1.5452;1.9167,-1.6072,-.0659;3.6191,-.1258,-2.2027; Gaussian 16 GINC-HAMILTON30 APULGAR Optimization Pyridalyl CONF15 water EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5143,2.2751,-3.216;.0064,2.6325,1.6148;5.3892,1.1546,-.4252;3.7894,-.3723,1.4906;-.2075,-4.7951,1.8046;.4317,-4.2142,-.1899;1.474,-3.4451,1.5612;-2.0248,3.4243,-.5356;-3.2847,.5422,1.2039;1.0939,-.9795,-1.8825;-2.4468,-1.3108,.0887;-4.2585,2.4529,.1153;-3.0607,3.3175,.4895;-3.9929,.9572,.0069;-1.2423,2.3328,-.8037;-1.3319,1.6959,-2.0529;-.2681,1.8385,.0703;-2.4446,-.51,1.1488;.3872,.1245,-1.4769;-.5371,.6172,-2.3998;.5301,.7399,-.236;-1.599,-.6851,2.2599;-.6833,-2.5725,1.1108;-.708,-1.7338,2.2363;-1.5636,-2.32,.0708;.2437,-3.7403,1.0637;2.2188,-1.417,-1.0948;3.3578,-.4486,-1.2005;4.0666,.0351,-.1878;-5.0093,2.6303,.893;-4.6898,2.789,-.8317;-2.6159,2.9722,1.4216;-3.3836,4.3491,.6243;-3.3937,.7076,-.8641;-4.9301,.3997,-.0566;-.6377,.1398,-3.3652;1.2319,.3874,.5031;-1.649,.008,3.0885;-.0303,-1.899,3.0651;-1.5722,-2.948,-.812;2.503,-2.3691,-1.5452;1.9167,-1.6072,-.0659;3.6191,-.1258,-2.2027; Optimization Pyridalyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_insecticides/Pyridalyl/neutral/gaussian/water/CONF15/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 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7568 1.7581 1.749 1.7493 1.3657 1.3533 1.3595 1.4613 1.3695 1.4514 1.3476 1.3722 1.4413 1.3285 1.3412 1.524 1.5229 1.0955 1.0935 1.0889 1.0893 1.0863 1.0924 1.4051 1.3991 1.384 1.3921 1.4072 1.3959 1.3924 1.0817 1.0784 1.3763 1.0814 1.4038 1.3857 1.4918 1.0833 1.0835 1.4987 1.0909 1.089 1.3274 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.9538 119.5865 118.9875 117.585 115.9486 105.8125 110.3822 109.2104 108.0031 107.1445 115.2395 109.5149 103.1636 110.5723 109.5475 108.3905 107.8944 109.0528 108.7011 112.2675 110.8395 108.0196 119.9296 123.856 116.0839 118.8208 118.5257 122.6481 119.8662 117.4007 122.7229 120.1454 116.0705 123.7841 115.4393 124.48 120.0757 119.3158 120.9443 119.727 119.0799 118.6971 122.2193 118.0521 119.8341 122.1008 118.791 120.2648 120.91 118.7108 120.5369 120.7469 123.0542 116.2178 120.7273 106.1447 105.5535 112.4664 106.819 112.9357 112.3821 111.0066 104.0359 110.6622 109.6816 112.9748 108.0535 125.9723 116.137 117.8899 113.5242 122.2424 124.2331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 12 32 33 16 17 12 34 35 11 22 20 21 28 41 42 9 22 23 40 8 32 33 8 32 33 8 32 33 9 34 35 9 34 35 9 34 35 1 20 1 20 2 21 2 21 19 36 19 36 19 37 19 37 24 38 24 38 16 36 16 36 17 37 17 37 23 39 23 39 22 39 22 39 11 40 11 40 5 6 7 5 6 7 29 43 29 43 29 43 3 4 3 4 -71.0058 54.3901 169.6447 113.6183 -70.7027 -151.4279 -29.2342 88.309 -12.3846 167.6193 169.6455 -11.1677 -69.8485 172.2554 56.427 178.1513 -1.8529 1.4097 -178.9063 69.2389 -55.6085 -175.0051 -169.5538 65.5987 -53.7978 -53.9553 -178.8027 61.8007 49.2744 -70.9168 168.1836 -70.097 169.7118 48.8122 173.7053 53.514 -67.3856 -3.0568 177.8048 -179.0621 1.7996 -0.0841 -178.8874 175.7467 -3.0566 -178.5839 0.1038 0.5569 179.2446 -176.9091 3.7723 1.922 -177.3967 -178.895 -0.1765 1.109 179.8275 177.4233 -1.2806 -1.8021 179.4941 -178.5436 0.75 0.6078 179.9013 0.1251 179.2844 -178.5626 0.5967 -0.517 -179.6745 -178.4113 2.4312 -0.2552 -179.9254 177.6249 -2.0453 77.5545 -162.332 -41.3985 -100.2946 19.819 140.7524 132.7212 -47.5949 -112.8686 66.8152 7.7376 -172.5785 179.4795 -0.3136 -0.1994 -179.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00191 0.00354 0.00382 0.00486 0.00612 0.00847 0.01298 0.01382 0.01531 0.01551 0.01669 0.01716 0.01897 0.02075 0.02157 0.02243 0.02411 0.02568 0.02581 0.02738 0.02838 0.02962 0.03066 0.03174 0.03416 0.03680 0.03733 0.04384 0.04482 0.04700 0.05166 0.05605 0.05959 0.06029 0.06783 0.07427 0.07831 0.08325 0.09483 0.09853 0.09982 0.10687 0.10848 0.11111 0.11267 0.11544 0.11893 0.12020 0.12069 0.12308 0.13081 0.13435 0.14402 0.14820 0.15347 0.15464 0.15969 0.18378 0.18638 0.18682 0.18935 0.19271 0.19836 0.20321 0.21169 0.21534 0.22126 0.22586 0.22837 0.22871 0.23024 0.23739 0.23845 0.24806 0.25165 0.25861 0.26108 0.26834 0.27010 0.27378 0.28430 0.28804 0.30580 0.30754 0.30966 0.31557 0.32504 0.32748 0.32930 0.33407 0.33523 0.33897 0.34099 0.34450 0.34791 0.35189 0.35363 0.35448 0.35827 0.35906 0.36036 0.36434 0.36559 0.36700 0.37718 0.38477 0.40489 0.41436 0.42413 0.43416 0.44495 0.46582 0.46959 0.47399 0.48616 0.49614 0.51471 0.52418 0.55373 0.58300 0.63841 0.66002 5.88024 Angle between quadratic step and forces= 71.60 degrees. 1 2 0.00014301 0.00000001 0.00000000 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 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.31990 3.32237 3.30513 3.30570 2.58084 2.55735 2.56914 2.76140 2.58803 2.74273 2.54667 2.59302 2.72374 2.51058 2.53459 2.87986 2.87789 2.07017 2.06644 2.05776 2.05849 2.05280 2.06425 2.65524 2.64386 2.61539 2.63068 2.65915 2.63794 2.63134 2.04408 2.03793 2.60086 2.04364 2.65285 2.61868 2.81905 2.04711 2.04743 2.83218 2.06159 2.05789 2.50842 2.04988 2.07614 2.08718 2.07672 2.05224 2.02369 1.84678 1.92653 1.90608 1.88501 1.87002 2.01131 1.91140 1.80055 1.92985 1.91196 1.89177 1.88311 1.90333 1.89719 1.95944 1.93451 1.88530 2.09317 2.16169 2.02605 2.07381 2.06866 2.14061 2.09206 2.04903 2.14192 2.09693 2.02581 2.16044 2.01480 2.17259 2.09572 2.08245 2.11088 2.08963 2.07834 2.07166 2.13313 2.06040 2.09150 2.13106 2.07329 2.09902 2.11028 2.07189 2.10377 2.10743 2.14770 2.02838 2.10709 1.85257 1.84226 1.96291 1.86434 1.97110 1.96144 1.93743 1.81577 1.93142 1.91430 1.97178 1.88589 2.19863 2.02697 2.05757 1.98137 2.13353 2.16828 -1.23929 0.94929 2.96086 1.98301 -1.23400 -2.64292 -0.51023 1.54128 -0.21615 2.92551 2.96087 -0.19491 -1.21909 3.00642 0.98484 3.10933 -0.03234 0.02460 -3.12250 1.20845 -0.97055 -3.05441 -2.95927 1.14491 -0.93895 -0.94170 -3.12070 1.07863 0.86000 -1.23773 2.93536 -1.22342 2.96203 0.85193 3.03173 0.93400 -1.17610 -0.05335 3.10328 -3.12522 0.03141 -0.00147 -3.12217 3.06736 -0.05335 -3.11688 0.00181 0.00972 3.12841 -3.08765 0.06584 0.03354 -3.09616 -3.12231 -0.00308 0.01936 3.13858 3.09662 -0.02235 -0.03145 3.13276 -3.11617 0.01309 0.01061 3.13987 0.00218 3.12910 -3.11651 0.01041 -0.00902 -3.13591 -3.11386 0.04243 -0.00445 -3.14029 3.10014 -0.03570 1.35358 -2.83323 -0.72254 -1.75047 0.34591 2.45659 2.31642 -0.83069 -1.96993 1.16615 0.13505 -3.01206 3.13251 -0.00547 -0.00348 -3.14146 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 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0.00001 0.00005 -0.00002 0.00000 -0.00000 0.00001 0.00015 0.00016 0.00015 0.00014 0.00014 0.00013 0.00014 0.00010 0.00013 0.00009 0.00012 0.00008 -0.00006 -0.00008 -0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00012 -0.00013 -0.00012 0.00006 0.00002 0.00007 0.00007 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 -0.00007 -0.00009 -0.00009 0.00000 0.00002 0.00002 0.00001 0.00003 0.00003 0.00000 0.00002 0.00002 0.00006 0.00007 0.00005 0.00006 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00006 -0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 0.00008 0.00005 0.00009 -0.00001 -0.00005 -0.00000 -0.00004 0.00003 0.00006 0.00001 0.00005 -0.00002 0.00000 -0.00000 0.00001 0.00015 0.00016 0.00015 0.00014 0.00014 0.00013 0.00014 0.00010 0.00013 0.00009 0.00012 0.00008 -0.00006 -0.00008 -0.00001 -0.00004 3.31990 3.32238 3.30513 3.30570 2.58083 2.55735 2.56916 2.76140 2.58803 2.74273 2.54665 2.59303 2.72374 2.51057 2.53459 2.87986 2.87788 2.07017 2.06644 2.05776 2.05849 2.05280 2.06425 2.65524 2.64387 2.61540 2.63068 2.65915 2.63794 2.63134 2.04408 2.03793 2.60086 2.04364 2.65286 2.61868 2.81905 2.04711 2.04743 2.83218 2.06160 2.05789 2.50842 2.04988 2.07615 2.08718 2.07672 2.05224 2.02370 1.84677 1.92652 1.90606 1.88502 1.87003 2.01130 1.91140 1.80054 1.92987 1.91195 1.89177 1.88309 1.90333 1.89722 1.95944 1.93451 1.88530 2.09317 2.16169 2.02604 2.07381 2.06867 2.14061 2.09206 2.04903 2.14192 2.09693 2.02581 2.16044 2.01479 2.17260 2.09571 2.08246 2.11087 2.08963 2.07833 2.07164 2.13315 2.06040 2.09150 2.13106 2.07330 2.09902 2.11027 2.07189 2.10378 2.10742 2.14770 2.02838 2.10709 1.85257 1.84225 1.96292 1.86433 1.97111 1.96144 1.93744 1.81576 1.93142 1.91429 1.97179 1.88588 2.19863 2.02697 2.05758 1.98138 2.13353 2.16827 -1.23931 0.94928 2.96085 1.98303 -1.23396 -2.64304 -0.51036 1.54116 -0.21609 2.92553 2.96094 -0.19484 -1.21909 3.00644 0.98486 3.10932 -0.03231 0.02459 -3.12253 1.20839 -0.97062 -3.05449 -2.95935 1.14483 -0.93904 -0.94177 -3.12078 1.07854 0.86001 -1.23771 2.93538 -1.22341 2.96206 0.85196 3.03173 0.93402 -1.17608 -0.05329 3.10335 -3.12517 0.03146 -0.00150 -3.12222 3.06734 -0.05338 -3.11689 0.00181 0.00970 3.12840 -3.08768 0.06577 0.03352 -3.09621 -3.12229 -0.00307 0.01934 3.13856 3.09659 -0.02240 -0.03149 3.13271 -3.11612 0.01317 0.01066 3.13996 0.00217 3.12906 -3.11651 0.01037 -0.00900 -3.13585 -3.11385 0.04248 -0.00447 -3.14029 3.10014 -0.03568 1.35373 -2.83307 -0.72239 -1.75034 0.34605 2.45672 2.31656 -0.83059 -1.96980 1.16623 0.13517 -3.01199 3.13245 -0.00555 -0.00350 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000571 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.011570e-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 6 7 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 17 18 19 19 20 21 22 22 23 23 23 24 25 27 27 27 28 28 16 17 29 29 26 26 26 13 15 14 18 19 27 18 25 13 14 30 31 32 33 34 35 16 17 20 21 22 20 21 36 37 24 38 24 25 26 39 40 28 41 42 29 43 1.7568 1.7581 1.749 1.7493 1.3657 1.3533 1.3595 1.4613 1.3695 1.4514 1.3476 1.3722 1.4413 1.3285 1.3412 1.524 1.5229 1.0955 1.0935 1.0889 1.0893 1.0863 1.0924 1.4051 1.3991 1.384 1.3921 1.4072 1.3959 1.3924 1.0817 1.0784 1.3763 1.0814 1.4038 1.3857 1.4918 1.0833 1.0835 1.4987 1.0909 1.089 1.3274 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 19 18 13 13 13 14 14 30 8 8 8 12 12 32 9 9 9 12 12 34 8 8 16 1 1 15 2 2 15 9 9 11 10 10 20 16 16 19 17 17 19 18 18 24 24 24 25 22 22 23 11 11 23 5 5 5 6 6 7 10 10 10 28 28 41 27 27 29 3 3 4 8 9 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 15 18 27 25 14 30 31 30 31 31 12 32 33 32 33 33 12 34 35 34 35 35 16 17 17 15 20 20 15 21 21 11 22 22 20 21 21 19 36 36 19 37 37 24 38 38 25 26 26 23 39 39 23 40 40 6 7 23 7 23 23 28 41 42 41 42 42 29 43 43 4 28 28 118.9538 119.5865 118.9875 117.585 115.9486 105.8125 110.3822 109.2104 108.0031 107.1445 115.2395 109.5149 103.1636 110.5723 109.5475 108.3905 107.8944 109.0528 108.7011 112.2675 110.8395 108.0196 119.9296 123.856 116.0839 118.8208 118.5257 122.6481 119.8662 117.4007 122.7229 120.1454 116.0705 123.7841 115.4393 124.48 120.0757 119.3158 120.9443 119.727 119.0799 118.6971 122.2193 118.0521 119.8341 122.1008 118.791 120.2648 120.91 118.7108 120.5369 120.7469 123.0542 116.2178 120.7273 106.1447 105.5535 112.4664 106.819 112.9357 112.3821 111.0066 104.0359 110.6622 109.6816 112.9748 108.0535 125.9723 116.137 117.8899 113.5242 122.2424 124.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 15 15 15 13 13 18 18 18 14 14 27 27 19 19 19 25 25 18 18 14 14 14 30 30 30 31 31 31 13 13 13 30 30 30 31 31 31 8 8 17 17 8 8 16 16 1 1 15 15 2 2 15 15 9 9 11 11 10 10 21 21 10 10 20 20 18 18 38 38 25 25 26 26 24 24 26 26 24 24 24 25 25 25 10 10 41 41 42 42 27 27 43 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 13 13 13 15 15 14 14 14 18 18 19 19 27 27 27 18 18 25 25 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 12 32 33 16 17 12 34 35 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179.4795 -0.3136 -0.1994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3779.9264691430 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 -0.0678756118 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.460638 0.000000 8.456381 5.943083 0.000000 8.300478 4.832693 2.925985 0.000000 8.973071 7.433084 8.467261 5.969478 0.000000 7.742532 7.093265 7.311348 5.371956 2.173575 0.000000 8.452817 6.252526 6.358629 3.848112 2.170079 2.178171 0.000000 2.957257 3.062144 7.754441 7.233553 8.737163 8.031220 7.989225 0.000000 4.809623 3.920420 8.846858 7.138747 6.190099 6.195026 6.218735 3.594422 0.000000 5.038795 5.143936 5.012825 4.360359 5.463302 3.710313 4.252468 5.561828 5.569036 0.000000 4.876936 4.888404 8.230798 6.460357 4.483229 4.097975 4.700729 4.794700 2.319355 4.065978 0.000000 3.764498 4.524435 9.749710 8.639566 8.473385 8.157292 8.351038 2.521284 2.405019 6.664879 4.177110 0.000000 3.887976 3.338033 8.770158 7.844744 8.699671 8.329735 8.212504 1.461268 2.874490 6.430475 4.685978 1.523959 0.000000 3.782932 4.624527 9.394173 8.033254 7.116921 6.808804 7.189183 3.202251 1.451392 5.761641 2.746096 1.522912 2.583169 0.000000 2.727757 2.738282 6.746020 6.156253 7.660361 6.785411 6.808516 1.369527 3.377613 4.194383 3.939917 3.155386 2.438961 3.180430 0.000000 1.756813 4.015032 6.936583 6.562143 7.633986 6.442795 6.882249 2.402106 3.968839 3.615371 3.856130 3.720124 3.475988 3.445243 1.405095 0.000000 4.004554 1.758124 5.719991 4.834032 6.856854 6.098567 5.759749 2.442933 3.473583 3.689145 3.829551 4.037726 3.187747 3.828214 1.399073 2.379158 0.000000 5.178195 4.012455 8.161932 6.244837 4.878169 4.877109 4.913301 4.300291 1.347638 4.682971 1.328541 3.624572 3.932442 2.419528 3.652318 4.044167 3.378761 0.000000 4.008476 3.999168 5.214192 4.541842 5.943510 4.525794 4.811901 4.194307 4.565574 1.372168 3.541616 5.434959 5.094065 4.698987 2.825736 2.399168 2.400226 3.913584 0.000000 2.706316 4.524749 6.269745 5.901950 6.861368 5.400365 6.019693 3.683525 4.532274 2.340317 3.681920 4.852201 4.691254 4.224955 2.447032 1.384006 2.768653 4.183464 1.395939 0.000000 4.528320 2.698450 4.880480 3.852439 5.945109 4.955234 4.651396 3.717973 4.082337 2.446443 3.629418 5.097904 4.479295 4.534741 2.449700 2.771655 1.392094 3.511227 1.392446 2.415733 0.000000 6.291746 3.741616 7.709051 5.451988 4.363011 4.751847 4.189225 4.988286 2.337311 4.949539 2.413340 4.638893 4.614237 3.674752 4.315130 4.933627 3.596398 1.407160 4.308623 4.953354 3.576744 0.000000 6.750809 5.274593 7.288732 4.998944 2.376491 2.372815 2.370290 6.361769 4.059298 3.828312 2.397237 6.247259 6.382011 4.963011 5.295258 5.352470 4.551049 2.712475 3.887970 4.745471 3.775973 2.391928 0.000000 7.004433 4.467807 7.252809 4.757775 3.131827 3.652111 2.854078 6.001966 3.589655 4.558599 2.795433 5.885017 5.839685 4.796081 5.105341 5.527172 4.200795 2.386610 4.294328 5.200922 3.710067 1.376317 1.403830 0.000000 5.729058 5.419925 7.788483 5.870555 3.312278 2.763547 3.565721 5.794620 3.526838 3.560146 1.341245 5.481345 5.847889 4.079955 4.745147 4.548753 4.355640 2.283468 3.489529 3.972956 3.720269 2.732428 1.385748 2.401014 0.000000 7.880864 6.400996 7.256244 4.908901 1.365720 1.353289 1.359531 7.683497 5.550698 4.126146 3.753984 7.715313 7.814202 6.413522 6.525206 6.461280 5.689667 4.203487 4.627372 5.620770 4.673701 3.763149 1.491779 2.511392 2.503905 0.000000 6.366587 5.351103 4.136760 3.200357 5.070059 3.440465 3.423830 6.462110 6.277872 1.441339 4.814585 7.641724 7.266229 6.740648 5.111239 4.818228 4.259135 5.253915 2.424298 3.665518 2.870750 5.134707 3.823865 4.445569 4.059642 3.736026 0.000000 6.779568 5.352669 2.701512 2.726646 6.374530 4.874700 4.489460 6.664395 7.133506 2.423300 6.008282 8.255830 7.631311 7.580751 5.390255 5.226733 4.471371 6.260286 3.038028 4.212444 3.215412 6.049847 5.116986 5.476769 5.416515 5.065526 1.498728 0.000000 7.582598 5.145929 1.748999 1.749300 6.750456 5.591826 4.678951 6.979425 7.499077 3.569111 6.656757 8.674385 7.875950 8.114424 5.817475 5.948143 4.701927 6.669264 3.899731 5.140602 3.606360 6.213600 5.571984 5.639374 6.108370 5.516727 2.518991 1.327400 0.000000 4.820339 5.067413 10.585149 9.316105 8.889582 8.810463 8.910163 3.402788 2.725945 7.614667 4.769191 1.095485 2.105319 2.148776 4.142201 4.803678 4.876811 4.062606 6.404496 5.907233 5.960996 4.948749 6.769866 6.273022 6.087218 8.258844 8.519245 9.158149 9.501330 0.000000 3.268288 5.297568 10.218767 9.342568 9.195667 8.699803 9.087558 2.755647 3.341585 6.982590 4.763042 1.093513 2.163104 2.131767 3.477643 3.736540 4.611809 4.455027 5.769852 4.941663 5.639231 5.583943 6.969339 6.761907 6.057213 8.400289 8.092483 8.682290 9.201774 1.761282 0.000000 4.690812 2.651258 8.414034 7.226196 8.141156 7.970517 7.611134 2.093835 2.529758 6.347866 4.488787 2.162046 1.088922 2.820922 2.692099 3.917896 2.936549 3.497111 5.052611 4.946707 4.198580 3.887501 5.880096 5.143009 5.562318 7.305068 6.997943 7.366318 7.474758 2.474862 3.067905 0.000000 4.450299 3.926867 9.395178 8.630999 9.751756 9.410041 9.231703 2.011689 3.851977 7.397685 5.761789 2.149399 1.089308 3.500958 3.269526 4.291460 4.039368 4.976706 6.039922 5.583395 5.392924 5.585930 7.445582 6.838050 6.935065 8.876333 8.221297 8.473192 8.647288 2.381029 2.501930 1.766578 0.000000 2.960079 4.627199 8.805284 7.635968 6.895931 6.269966 6.842703 3.059838 2.077480 4.901238 2.424536 2.180149 2.958845 1.086292 2.696950 2.577055 3.452820 2.536791 3.874379 3.244472 3.973902 3.862617 4.691051 4.773469 3.659213 6.060664 6.005644 6.858097 7.521036 3.065001 2.452168 3.310263 3.933898 0.000000 4.397216 5.669932 10.353508 8.889302 7.263159 7.074984 7.642877 4.221235 2.077608 6.443995 3.018902 2.167055 3.508064 1.092355 4.230255 4.314259 4.880694 2.908361 5.510623 4.983601 5.473751 4.199897 5.313458 5.256937 4.329751 6.720420 7.448879 8.409431 9.005063 2.425554 2.523383 3.762775 4.295627 1.762786 0.000000 2.846594 5.606091 6.782143 6.590944 7.160032 5.493951 6.448363 4.551769 5.295817 2.539604 4.160161 5.529386 5.552216 4.826689 3.425753 2.150604 3.850329 4.905466 2.148527 1.081683 3.393451 5.765954 5.233893 5.906996 4.326017 5.953799 3.967145 4.582158 5.677774 6.591338 5.464054 5.903276 6.416663 3.764787 5.425828 0.000000 5.606154 2.788851 4.328259 2.844872 5.533965 4.721809 3.983348 4.572433 4.573290 2.752968 4.072904 5.878854 5.197234 5.279139 3.407878 3.849435 2.131357 3.839112 2.168674 3.407159 1.078425 3.500077 3.577480 3.356657 3.915573 4.281275 2.604450 2.849746 2.938891 6.643409 6.528041 4.725441 6.083749 4.834042 6.187386 4.303527 0.000000 6.755435 3.435133 7.949690 5.681007 5.176515 5.736261 4.900026 4.994637 2.552007 5.762816 3.372615 4.650522 4.438494 3.986373 4.551864 5.420708 3.790413 2.159574 5.000306 5.632817 4.041871 1.081448 3.391619 2.155387 3.812273 4.661837 5.872877 6.608556 6.588104 4.794603 5.687603 3.535552 5.284515 4.376835 4.561891 6.533817 3.889463 0.000000 7.940173 4.758086 7.132922 4.404545 3.163462 4.021049 2.629686 6.729105 4.473807 5.156428 3.878707 6.746743 6.559629 5.763061 5.860464 6.388418 4.795265 3.380849 4.989939 6.037642 4.263272 2.140753 2.167762 1.083283 3.390258 2.733379 4.753513 5.637313 5.577388 7.072689 7.672930 5.754600 7.499398 5.791864 6.247977 6.773113 3.658580 2.501493 0.000000 5.826440 6.286719 8.089631 6.378285 3.481522 2.450684 3.893442 6.394347 4.379324 3.482644 2.063198 6.102937 6.570073 4.667065 5.291078 4.812792 5.038842 3.248023 3.704277 4.037656 4.283879 3.815501 2.151382 3.393116 1.083452 2.728293 4.098255 5.541000 6.409693 6.770381 6.529408 6.413043 7.654488 4.084616 4.801430 4.114217 4.551639 4.894701 4.302301 0.000000 7.037979 6.421360 4.690540 3.854633 4.945079 3.087267 3.444799 7.421828 7.037845 2.007571 5.318872 8.469156 8.211669 7.461258 6.056783 5.611403 5.290802 5.932315 3.271008 4.346305 3.907924 5.843026 4.153068 5.001415 4.376185 3.713591 1.090948 2.130184 3.172926 9.347369 8.879808 7.970822 9.191977 6.685896 8.070541 4.412603 3.661930 6.660415 5.281462 4.180874 0.000000 6.680489 4.944547 4.451338 2.730293 4.263174 3.002871 2.494386 6.408727 5.769565 2.090703 4.376358 7.392611 7.023906 6.442479 5.103623 5.040994 4.082225 4.658385 2.707251 4.051642 2.731342 4.315119 3.012756 3.493707 3.555216 2.936919 1.088988 2.169374 2.708070 8.175927 7.972385 6.612712 8.002929 5.847757 7.134941 4.523522 2.184327 5.027334 3.698647 3.811440 1.764203 0.000000 6.664042 5.935663 2.816439 3.705434 7.245932 5.561023 5.457666 6.872811 7.727466 2.684757 6.591643 8.606906 7.982669 7.999854 5.624473 5.277585 4.912722 6.938873 3.321821 4.226693 3.762823 6.888790 5.956127 6.404226 6.069857 5.926772 2.203454 1.084749 2.070209 9.572271 8.911374 7.849028 8.778035 7.187890 8.830109 4.420657 3.644614 7.467743 6.649217 6.070235 2.590406 3.107701 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7123,-1.533,2.3564;-1.022,-1.5827,-2.3952;4.0245,-3.8117,-.1851;3.6863,-1.1662,-1.3884;2.4883,4.5128,.0076;2.4583,3.09,1.6505;3.2281,2.4958,-.2986;-3.4683,-1.8527,-.5734;-2.872,1.6438,-1.1557;1.1823,-.3661,2.0904;-1.402,2.3391,.4981;-4.809,.2746,-.7583;-4.154,-.9114,-1.4561;-3.8589,1.2972,-.1494;-2.2979,-1.4683,.0249;-2.2428,-1.3096,1.4199;-1.091,-1.2973,-.6618;-1.6404,2.0346,-.773;.0907,-.7559,1.356;-1.0797,-.9666,2.087;.0908,-.9274,-.0259;-.6668,2.092,-1.7873;.8821,2.7642,-.093;.6113,2.464,-1.4373;-.1492,2.6853,.8293;2.2463,3.2052,.3189;2.4777,-.3451,1.4589;2.9609,-1.7356,1.1775;3.4777,-2.1647,.0326;-5.4266,.7646,-1.5189;-5.4829,-.072,.03;-3.4661,-.5692,-2.2277;-4.9204,-1.526,-1.9268;-3.3492,.9132,.7297;-4.3965,2.2029,.1404;-1.0713,-.8398,3.1612;.9744,-.7724,-.6244;-.9307,1.827,-2.802;1.3949,2.5104,-2.1839;.0244,2.9113,1.8746;3.1255,.1261,2.1996;2.4629,.2873,.5725;2.8792,-2.4444,1.9946; 0.1558892 0.1076567 0.0829580 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= 754 RedAO= T EigKep= 1.09D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.65D-07 NBFU= 751 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= 770 768 769 769 770 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57732340456 -3115.57732340469 -0.000000000135 -3115.57732340 2 3.106488149503e+03 -1.492127137496e+04 4.919334948249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829908296 LenY= 2829294424 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13284 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.77D-14 1.00D-09 XBig12= 3.32D+02 6.70D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.77D-14 1.00D-09 XBig12= 6.27D+01 1.27D+00. 129 vectors produced by pass 2 Test12= 7.77D-14 1.00D-09 XBig12= 6.28D-01 5.50D-02. 129 vectors produced by pass 3 Test12= 7.77D-14 1.00D-09 XBig12= 3.09D-03 4.97D-03. 129 vectors produced by pass 4 Test12= 7.77D-14 1.00D-09 XBig12= 1.03D-05 2.90D-04. 128 vectors produced by pass 5 Test12= 7.77D-14 1.00D-09 XBig12= 2.23D-08 1.55D-05. 73 vectors produced by pass 6 Test12= 7.77D-14 1.00D-09 XBig12= 3.80D-11 5.88D-07. 3 vectors produced by pass 7 Test12= 7.77D-14 1.00D-09 XBig12= 5.52D-14 1.95D-08. 1 vectors produced by pass 8 Test12= 7.77D-14 1.00D-09 XBig12= 8.62D-17 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 850 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.664 24.058 301.405 -12.948 22.205 424.324 472.990 29.687 323.293 -17.715 26.437 480.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174829.400S Thu Oct 3 15:45:24 2024 -101.58038 -101.57748 -101.56593 -101.56446 -24.72381 -24.72125 -24.71775 -19.17067 -19.16770 -19.15734 -14.32503 -10.43935 -10.29937 -10.28249 -10.25599 -10.25589 -10.25340 -10.25180 -10.24248 -10.22882 -10.22389 -10.22374 -10.20716 -10.20637 -10.20412 -10.19452 -10.19246 -10.19012 -10.17275 -9.49495 -9.49186 -9.48081 -9.47919 -7.25976 -7.25679 -7.24968 -7.24926 -7.24650 -7.24621 -7.24541 -7.24383 -7.23566 -7.23517 -7.23411 -7.23349 -1.32525 -1.24023 -1.23396 -1.08975 -1.08189 -1.06888 -0.95923 -0.93028 -0.91107 -0.88540 -0.85054 -0.84004 -0.83802 -0.81021 -0.79902 -0.78408 -0.75757 -0.74960 -0.72352 -0.70753 -0.68909 -0.66110 -0.64837 -0.62684 -0.61701 -0.60562 -0.60450 -0.59307 -0.58239 -0.57144 -0.55549 -0.54775 -0.53517 -0.52676 -0.51769 -0.50307 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0.67269 0.67757 0.68187 0.68865 0.69027 0.69082 0.69708 0.70498 0.70908 0.71610 0.71867 0.72379 0.72766 0.73348 0.73487 0.74018 0.74265 0.74861 0.75302 0.75593 0.75878 0.76126 0.76723 0.77328 0.77580 0.77837 0.79013 0.79609 0.79993 0.80752 0.81385 0.81800 0.83132 0.83373 0.84352 0.85377 0.85505 0.85551 0.86137 0.87499 0.88180 0.88613 0.89690 0.89997 0.91067 0.91146 0.91286 0.91487 0.92079 0.92754 0.93222 0.93646 0.93754 0.94374 0.95298 0.95531 0.96014 0.96996 0.97231 0.97696 0.98144 0.99454 0.99998 1.00276 1.00539 1.01075 1.01483 1.02134 1.02684 1.03574 1.04377 1.04854 1.05242 1.06550 1.07185 1.07710 1.08114 1.08447 1.09242 1.10789 1.11265 1.11615 1.12575 1.13488 1.13901 1.14148 1.15364 1.15895 1.16544 1.18122 1.18466 1.19920 1.20173 1.21484 1.21871 1.22459 1.23746 1.24072 1.24446 1.26866 1.27193 1.27518 1.29650 1.29816 1.31059 1.32018 1.32726 1.33887 1.34772 1.35284 1.36295 1.37793 1.38185 1.39291 1.40080 1.41664 1.42248 1.42935 1.43349 1.43829 1.44967 1.45978 1.46481 1.48128 1.48885 1.50002 1.50415 1.51273 1.51668 1.52497 1.53386 1.53914 1.55609 1.55847 1.56501 1.57552 1.57927 1.58043 1.59122 1.59649 1.59822 1.60520 1.61171 1.61746 1.62287 1.62786 1.64136 1.64773 1.64953 1.65774 1.66727 1.67101 1.68127 1.69103 1.69526 1.70196 1.70813 1.71002 1.72033 1.72830 1.73435 1.73992 1.75597 1.76413 1.77791 1.78622 1.79140 1.79476 1.80181 1.80657 1.80764 1.82315 1.83177 1.83811 1.85082 1.85655 1.86274 1.87698 1.88518 1.89512 1.90107 1.90772 1.91787 1.93150 1.94585 1.95441 1.97100 1.97589 1.98439 1.98858 1.99875 2.00655 2.00891 2.01171 2.02318 2.03959 2.04870 2.06353 2.07172 2.07788 2.09929 2.10673 2.10966 2.12502 2.12595 2.13275 2.14031 2.16588 2.16795 2.17582 2.18985 2.20976 2.22792 2.23387 2.24717 2.25546 2.26238 2.26670 2.26920 2.27710 2.29903 2.30303 2.31104 2.31524 2.31826 2.34300 2.34513 2.35170 2.36775 2.37825 2.38187 2.38589 2.41424 2.41935 2.45047 2.47948 2.48669 2.48832 2.50298 2.51716 2.53811 2.54063 2.55075 2.55866 2.56745 2.57271 2.58157 2.59337 2.60826 2.62901 2.63944 2.65265 2.66752 2.67931 2.68437 2.71194 2.71811 2.73311 2.74206 2.74588 2.75391 2.77013 2.78142 2.79417 2.79480 2.80412 2.80978 2.81760 2.82889 2.83145 2.84058 2.84684 2.85058 2.85735 2.86337 2.87406 2.89375 2.89671 2.91011 2.92002 2.93329 2.94650 2.95097 2.95526 2.96462 2.96880 2.98822 2.99780 2.99961 3.01393 3.02379 3.05832 3.07042 3.08951 3.10381 3.11662 3.12110 3.13893 3.15592 3.16813 3.17626 3.18572 3.20218 3.20980 3.21793 3.22207 3.25546 3.27331 3.27736 3.30087 3.32651 3.37098 3.38105 3.39718 3.41700 3.43305 3.45344 3.48797 3.50842 3.54945 3.55998 3.63215 3.69867 3.71076 3.72142 3.74440 3.74700 3.75140 3.77244 3.77916 3.78587 3.79573 3.79966 3.80633 3.84115 3.86077 3.88327 3.88912 3.90639 3.92774 3.96276 3.96827 4.00452 4.03457 4.06894 4.07746 4.09421 4.10410 4.10887 4.13354 4.15366 4.15996 4.18660 4.20544 4.22804 4.27592 4.34447 4.45168 4.51091 4.71736 4.83387 4.91306 4.92954 5.13854 5.14766 5.18730 5.22367 5.36765 5.41851 5.42673 5.71940 5.81728 5.83632 6.33830 6.36863 6.39480 6.39995 6.41614 6.45377 6.50915 6.72410 6.75519 9.75213 9.81051 9.81842 9.89354 23.50487 23.53052 23.55650 23.73314 23.85217 23.88887 23.89334 23.90109 23.92568 23.93648 23.96735 23.97773 24.00501 24.07386 24.07785 24.14405 24.15047 24.19022 25.85251 25.91781 25.95446 25.96650 26.06630 26.14373 26.25464 26.31127 26.54364 26.56396 26.80213 26.95654 35.68370 49.96277 49.97987 49.99637 66.75837 66.77852 66.83390 215.74322 215.80986 215.81937 215.90801 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 Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.246216 -0.358329 0.474634 0.293732 -0.069549 -0.108011 -0.077693 -0.143270 0.005010 -0.063662 -0.017567 -0.468048 -0.220241 -0.152115 -1.226543 1.525467 0.472937 0.001572 -1.324025 -0.327553 0.559148 -0.320408 0.051807 -0.504505 -0.415185 0.791574 -0.385521 -0.350341 -0.527920 0.187877 0.205975 0.188683 0.190240 0.209387 0.195251 0.186403 0.122702 0.186431 0.197804 0.188152 0.215596 0.154179 0.209708 -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 28 29 Cl Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C 0.246216 -0.358329 0.474634 0.293732 -0.069549 -0.108011 -0.077693 -0.143270 0.005010 -0.063662 -0.017567 -0.074196 0.158682 0.252523 -1.226543 1.525467 0.472937 0.001572 -1.324025 -0.141150 0.681849 -0.133977 0.051807 -0.306700 -0.227033 0.791574 -0.015746 -0.140633 -0.527920 0.00000 -2.76646833e-01 6.87687927e-01 -3.28123031e-01 4.52664444e+02 2.40583645e+01 3.01405424e+02 -1.29476037e+01 2.22052857e+01 4.24323564e+02 -7.6008 0.0003 0.0014 0.0023 5.1679 10.4091 17.3011 23.2983 28.9342 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 17.1928 23.1449 28.9136 33.7024 41.1293 48.2482 58.0273 73.2464 76.2438 80.7359 97.2825 124.7711 132.1938 139.1642 161.1044 188.8855 202.0630 213.6934 219.5499 231.4958 233.9930 245.7703 261.2677 269.9641 288.0517 308.6204 321.6933 359.5134 383.3966 390.7309 393.1484 403.5240 432.0754 439.2279 460.2183 461.8049 473.1544 502.0046 517.0158 525.6972 535.0677 543.8172 569.2292 599.4373 604.1835 614.1370 648.9467 656.5315 662.5641 707.1228 747.6302 753.1210 775.7231 787.8932 794.2785 837.7514 847.1123 848.8270 855.1256 859.2894 866.0398 870.5337 902.2098 954.5037 960.1540 976.1356 997.3101 1009.9055 1016.3960 1031.0352 1036.8630 1051.9662 1075.5252 1076.1032 1082.0086 1093.9642 1115.9674 1122.3793 1161.3803 1203.0828 1238.0600 1243.4700 1253.6148 1269.8425 1279.0735 1281.6483 1295.0056 1310.9680 1325.6383 1327.0934 1335.8341 1339.1786 1388.7764 1398.6675 1415.6653 1421.1214 1427.7588 1430.5047 1450.7284 1472.5939 1495.9787 1504.7307 1506.5451 1521.0681 1587.7786 1602.0790 1623.8469 1644.7790 1680.3773 3036.6871 3068.0180 3082.0800 3085.1073 3093.3429 3140.6293 3142.1391 3154.3367 3182.2147 3192.7433 3196.2987 3212.7345 3218.1245 3245.4996 12.4046 12.4802 14.9582 13.3936 16.6697 15.6897 9.1326 5.5927 14.5699 8.4398 7.5295 7.5067 6.0823 8.9784 8.2266 7.5962 7.3632 5.3956 9.2335 6.0478 5.0203 5.2757 2.6028 5.0711 4.9627 4.9276 6.8683 5.6699 6.2562 9.2630 4.9328 7.9614 6.0215 5.6399 7.4741 6.7718 4.8300 4.4819 4.3096 5.1205 3.5778 3.9891 9.4837 5.8523 4.4790 3.0366 8.0685 4.9190 7.6551 4.5486 5.4286 8.3538 4.4792 3.2903 3.4479 2.4780 2.1254 1.9857 1.5943 3.5102 1.4595 2.8526 4.8049 3.7348 1.5164 3.9540 1.3763 2.4639 5.5883 6.7113 6.4422 2.1219 3.7546 4.9619 3.3347 2.2169 2.5312 3.1224 1.2585 2.1335 1.6298 1.2672 3.3042 1.7442 1.8588 1.7191 2.4943 3.6725 2.3171 1.5817 1.2689 1.9883 1.4392 1.5249 1.5791 1.4347 1.8724 2.5147 1.0933 2.1698 1.2767 1.0977 1.4569 1.6257 8.3707 6.8584 6.8721 5.3678 7.5793 1.0640 1.0693 1.0923 1.0614 1.0653 1.1029 1.1086 1.0958 1.0906 1.0926 1.0914 1.0930 1.0961 1.0909 0.0022 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_ins #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Pyridalyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3779.9264691430 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 -0.0678756118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460638 0.000000 8.456381 5.943083 0.000000 8.300478 4.832693 2.925985 0.000000 8.973071 7.433084 8.467261 5.969478 0.000000 7.742532 7.093265 7.311348 5.371956 2.173575 0.000000 8.452817 6.252526 6.358629 3.848112 2.170079 2.178171 0.000000 2.957257 3.062144 7.754441 7.233553 8.737163 8.031220 7.989225 0.000000 4.809623 3.920420 8.846858 7.138747 6.190099 6.195026 6.218735 3.594422 0.000000 5.038795 5.143936 5.012825 4.360359 5.463302 3.710313 4.252468 5.561828 5.569036 0.000000 4.876936 4.888404 8.230798 6.460357 4.483229 4.097975 4.700729 4.794700 2.319355 4.065978 0.000000 3.764498 4.524435 9.749710 8.639566 8.473385 8.157292 8.351038 2.521284 2.405019 6.664879 4.177110 0.000000 3.887976 3.338033 8.770158 7.844744 8.699671 8.329735 8.212504 1.461268 2.874490 6.430475 4.685978 1.523959 0.000000 3.782932 4.624527 9.394173 8.033254 7.116921 6.808804 7.189183 3.202251 1.451392 5.761641 2.746096 1.522912 2.583169 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0.1558892 0.1076567 0.0829580 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= 754 RedAO= T EigKep= 1.09D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.65D-07 NBFU= 751 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= 770 768 769 769 770 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57732340479 -3115.57732340 1 3.106488149586e+03 -1.492127137442e+04 4.919334947622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829908296 LenY= 2829294424 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. PT1899.300S Thu Oct 3 15:49:20 2024 -101.58038 -101.57748 -101.56593 -101.56446 -24.72381 -24.72125 -24.71775 -19.17067 -19.16770 -19.15734 -14.32503 -10.43935 -10.29937 -10.28249 -10.25599 -10.25589 -10.25340 -10.25180 -10.24248 -10.22882 -10.22389 -10.22374 -10.20716 -10.20637 -10.20412 -10.19452 -10.19246 -10.19012 -10.17275 -9.49495 -9.49186 -9.48081 -9.47919 -7.25976 -7.25679 -7.24968 -7.24926 -7.24650 -7.24621 -7.24541 -7.24383 -7.23566 -7.23517 -7.23411 -7.23349 -1.32525 -1.24023 -1.23396 -1.08975 -1.08189 -1.06888 -0.95923 -0.93028 -0.91107 -0.88540 -0.85054 -0.84004 -0.83802 -0.81021 -0.79902 -0.78408 -0.75757 -0.74960 -0.72352 -0.70753 -0.68909 -0.66110 -0.64837 -0.62684 -0.61701 -0.60562 -0.60450 -0.59307 -0.58239 -0.57144 -0.55549 -0.54775 -0.53517 -0.52676 -0.51769 -0.50307 -0.49943 -0.48913 -0.48375 -0.48312 -0.47138 -0.46734 -0.46422 -0.45900 -0.45707 -0.44815 -0.44563 -0.44296 -0.44178 -0.43828 -0.43562 -0.42581 -0.42263 -0.41675 -0.41417 -0.40436 -0.39874 -0.39723 -0.38750 -0.38289 -0.37581 -0.37357 -0.35916 -0.35596 -0.35377 -0.34710 -0.34378 -0.33986 -0.32906 -0.32639 -0.32393 -0.30929 -0.30608 -0.29778 -0.28816 -0.27179 -0.25946 -0.25410 -0.23625 -0.04533 -0.04035 -0.03512 -0.02973 -0.02247 -0.01957 -0.01507 0.00153 0.01133 0.01344 0.01462 0.01882 0.02228 0.02858 0.03076 0.03535 0.03897 0.04343 0.04763 0.05286 0.05413 0.05628 0.06081 0.06232 0.06827 0.07321 0.07450 0.07826 0.08065 0.08380 0.08460 0.08734 0.09284 0.09594 0.09759 0.10106 0.10372 0.10641 0.10911 0.11108 0.11154 0.11534 0.11776 0.12037 0.12103 0.12270 0.12690 0.13242 0.13350 0.13476 0.13598 0.13929 0.14024 0.14619 0.14887 0.15041 0.15322 0.15494 0.15995 0.16326 0.16422 0.16877 0.16953 0.17359 0.17470 0.17888 0.17955 0.18098 0.18413 0.18575 0.18807 0.19202 0.19526 0.19576 0.19921 0.20080 0.20325 0.20484 0.20620 0.20700 0.21255 0.21522 0.21806 0.22139 0.22425 0.22728 0.22808 0.22942 0.23245 0.23472 0.23752 0.23899 0.24190 0.24267 0.24685 0.24911 0.25095 0.25321 0.25618 0.25779 0.25836 0.26142 0.26552 0.26653 0.26945 0.27330 0.27628 0.27734 0.28355 0.28380 0.28541 0.29067 0.29476 0.29822 0.29938 0.30518 0.30571 0.30832 0.31129 0.31618 0.32109 0.32200 0.32618 0.33006 0.33473 0.33717 0.34003 0.34125 0.34324 0.34812 0.34915 0.35544 0.35825 0.36220 0.36413 0.36628 0.37056 0.37196 0.37725 0.38308 0.38521 0.38648 0.39202 0.40109 0.40293 0.40727 0.41217 0.41644 0.42084 0.42576 0.42793 0.43739 0.43855 0.44311 0.44678 0.45162 0.45506 0.46568 0.47103 0.47340 0.47935 0.48824 0.49101 0.49476 0.49755 0.50421 0.50598 0.51010 0.51524 0.51753 0.52553 0.53066 0.53439 0.53953 0.54499 0.54673 0.55549 0.55890 0.56332 0.56624 0.57202 0.58401 0.58588 0.58975 0.59196 0.59658 0.60903 0.61636 0.61916 0.62050 0.63019 0.63498 0.63697 0.63802 0.64755 0.65219 0.65868 0.66039 0.66310 0.66976 0.67269 0.67757 0.68187 0.68865 0.69027 0.69082 0.69708 0.70498 0.70908 0.71610 0.71867 0.72379 0.72766 0.73348 0.73487 0.74018 0.74265 0.74861 0.75302 0.75593 0.75878 0.76126 0.76723 0.77328 0.77580 0.77837 0.79013 0.79609 0.79993 0.80752 0.81385 0.81800 0.83132 0.83373 0.84352 0.85377 0.85505 0.85551 0.86137 0.87499 0.88180 0.88613 0.89690 0.89997 0.91067 0.91146 0.91286 0.91487 0.92079 0.92754 0.93222 0.93646 0.93754 0.94374 0.95298 0.95531 0.96014 0.96996 0.97231 0.97696 0.98144 0.99454 0.99998 1.00276 1.00539 1.01075 1.01483 1.02134 1.02684 1.03574 1.04377 1.04854 1.05242 1.06550 1.07185 1.07710 1.08114 1.08447 1.09242 1.10789 1.11265 1.11615 1.12575 1.13488 1.13901 1.14148 1.15364 1.15895 1.16544 1.18122 1.18466 1.19920 1.20173 1.21484 1.21871 1.22459 1.23746 1.24072 1.24446 1.26866 1.27193 1.27518 1.29650 1.29816 1.31059 1.32018 1.32726 1.33887 1.34772 1.35284 1.36295 1.37793 1.38185 1.39291 1.40080 1.41664 1.42248 1.42935 1.43349 1.43829 1.44967 1.45978 1.46481 1.48128 1.48885 1.50002 1.50415 1.51273 1.51668 1.52497 1.53386 1.53914 1.55609 1.55847 1.56501 1.57552 1.57927 1.58043 1.59122 1.59649 1.59822 1.60520 1.61171 1.61746 1.62287 1.62786 1.64136 1.64773 1.64953 1.65774 1.66727 1.67101 1.68127 1.69103 1.69526 1.70196 1.70813 1.71002 1.72033 1.72830 1.73435 1.73992 1.75597 1.76413 1.77791 1.78622 1.79140 1.79476 1.80181 1.80657 1.80764 1.82315 1.83177 1.83811 1.85082 1.85655 1.86274 1.87698 1.88518 1.89512 1.90107 1.90772 1.91787 1.93150 1.94585 1.95441 1.97100 1.97589 1.98439 1.98858 1.99875 2.00655 2.00891 2.01171 2.02318 2.03959 2.04870 2.06353 2.07172 2.07788 2.09929 2.10673 2.10966 2.12502 2.12595 2.13275 2.14031 2.16588 2.16795 2.17582 2.18985 2.20976 2.22792 2.23387 2.24717 2.25546 2.26238 2.26670 2.26920 2.27710 2.29903 2.30303 2.31104 2.31524 2.31826 2.34300 2.34513 2.35170 2.36775 2.37825 2.38187 2.38589 2.41424 2.41935 2.45047 2.47948 2.48669 2.48832 2.50298 2.51716 2.53811 2.54063 2.55075 2.55866 2.56745 2.57271 2.58157 2.59337 2.60826 2.62901 2.63944 2.65265 2.66752 2.67931 2.68437 2.71194 2.71811 2.73311 2.74206 2.74588 2.75391 2.77013 2.78142 2.79417 2.79480 2.80412 2.80978 2.81760 2.82889 2.83145 2.84058 2.84684 2.85058 2.85735 2.86337 2.87406 2.89375 2.89671 2.91011 2.92002 2.93329 2.94650 2.95097 2.95526 2.96462 2.96880 2.98822 2.99780 2.99961 3.01393 3.02379 3.05832 3.07042 3.08951 3.10381 3.11662 3.12110 3.13893 3.15592 3.16813 3.17626 3.18572 3.20218 3.20980 3.21793 3.22207 3.25546 3.27331 3.27736 3.30087 3.32651 3.37098 3.38105 3.39718 3.41700 3.43305 3.45344 3.48797 3.50842 3.54945 3.55998 3.63215 3.69867 3.71076 3.72142 3.74440 3.74700 3.75140 3.77244 3.77916 3.78587 3.79573 3.79966 3.80633 3.84115 3.86077 3.88327 3.88912 3.90639 3.92774 3.96276 3.96827 4.00452 4.03457 4.06894 4.07746 4.09421 4.10410 4.10887 4.13354 4.15366 4.15996 4.18660 4.20544 4.22804 4.27592 4.34447 4.45168 4.51091 4.71736 4.83387 4.91306 4.92954 5.13854 5.14766 5.18730 5.22367 5.36765 5.41851 5.42673 5.71940 5.81728 5.83632 6.33830 6.36863 6.39480 6.39995 6.41614 6.45377 6.50915 6.72410 6.75519 9.75213 9.81051 9.81842 9.89354 23.50487 23.53052 23.55650 23.73314 23.85217 23.88887 23.89334 23.90109 23.92568 23.93648 23.96735 23.97773 24.00501 24.07386 24.07785 24.14405 24.15047 24.19022 25.85251 25.91781 25.95446 25.96650 26.06630 26.14373 26.25464 26.31127 26.54364 26.56396 26.80213 26.95654 35.68370 49.96277 49.97987 49.99637 66.75837 66.77852 66.83390 215.74322 215.80986 215.81937 215.90801 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 Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.246216 -0.358329 0.474634 0.293732 -0.069549 -0.108011 -0.077693 -0.143270 0.005010 -0.063662 -0.017567 -0.468048 -0.220241 -0.152115 -1.226543 1.525467 0.472937 0.001572 -1.324025 -0.327553 0.559148 -0.320408 0.051807 -0.504505 -0.415185 0.791574 -0.385521 -0.350341 -0.527920 0.187877 0.205975 0.188683 0.190240 0.209387 0.195251 0.186403 0.122702 0.186431 0.197804 0.188152 0.215596 0.154179 0.209708 -0.00000 -0.7032 1.7479 -0.8340 2.0604 -190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172 7.1778 -16.3540 9.1761 -11.0359 10.0301 -7.1172 -74.7066 7.5687 -12.8132 6.6989 31.7292 -12.9896 22.5678 20.9178 3.5188 -22.3809 -8665.3509 -5612.1660 -2281.6516 11.7066 234.2505 -57.8165 21.2004 30.0901 6.9257 -2591.0815 -1844.5312 -1272.8803 2.0864 12.3352 48.4757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Wavefunction PyridalylCONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5773234 RMSD=7.435e-09 Dipole=-0.5770723,-0.2984587,0.4847915 Quadrupole=7.2283698,-12.4566665,5.2282967,-6.7844286,-7.228974,6.8333873 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.5142963017 2.2750813036 -3.2160388885 0 0.0064246761 2.6324659132 1.6147802362 0 5.3892395046 1.1545761975 -0.4251655622 0 3.7893705877 -0.3723355719 1.4906489568 0 -0.2075194741 -4.7951122849 1.8046327677 0 0.4317236319 -4.214177725 -0.1899372552 0 1.4740249064 -3.4451454788 1.5612419089 0 -2.0247616979 3.4243251483 -0.5355605172 0 -3.2847430139 0.5422248425 1.2039267361 0 1.0938716856 -0.9795056593 -1.8825331677 0 -2.4468268834 -1.3107852472 0.0887325613 0 -4.2585136114 2.4529013821 0.1152563535 0 -3.0606603096 3.3174929269 0.4895271977 0 -3.9929155745 0.957245686 0.006936053 0 -1.2422998456 2.3327863673 -0.8037047816 0 -1.3318879476 1.6958565072 -2.0529385702 0 -0.2680572949 1.8385142637 0.0703381967 0 -2.444584105 -0.510022802 1.1488248111 0 0.3871782401 0.1245402599 -1.476931176 0 -0.5371332143 0.6171742942 -2.3997560513 0 0.5300911938 0.7398654082 -0.2360219706 0 -1.5990094623 -0.685079618 2.2598865647 0 -0.6832611389 -2.5725013379 1.1108156387 0 -0.7080444322 -1.7338279716 2.2363165698 0 -1.5635872263 -2.3199955783 0.0708326442 0 0.2437374459 -3.7403441919 1.0636716899 0 2.2188209636 -1.4169716615 -1.0947707399 0 3.3578176135 -0.4486315363 -1.2005477008 0 4.0665871469 0.0350910156 -0.1878039865 0 -5.0093230463 2.6302705386 0.8930181362 0 -4.6897702809 2.7890325547 -0.8317410664 0 -2.6158645077 2.9722263441 1.4215672939 0 -3.3836357593 4.3490553242 0.6242794373 0 -3.3937317698 0.7075990392 -0.8640901864 0 -4.9301333489 0.3997250602 -0.0565650594 0 -0.6376980592 0.139847124 -3.3652006418 0 1.2318773189 0.3874456541 0.5030974099 0 -1.6490071162 0.0080144851 3.0885299082 0 -0.0303430081 -1.8990372794 3.0651281031 0 -1.572184436 -2.9479913746 -0.8120122142 0 2.5029860156 -2.369090213 -1.5452007834 0 1.9167440874 -1.6071537526 -0.0659486781 0 3.6190741329 -0.125808992 -2.2026509733 Gaussian 16 3-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_ins #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Pyridalyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 783 A 754 A 754 1224 783 124 124 3779.9264691430 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 -0.0678756118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460638 0.000000 8.456381 5.943083 0.000000 8.300478 4.832693 2.925985 0.000000 8.973071 7.433084 8.467261 5.969478 0.000000 7.742532 7.093265 7.311348 5.371956 2.173575 0.000000 8.452817 6.252526 6.358629 3.848112 2.170079 2.178171 0.000000 2.957257 3.062144 7.754441 7.233553 8.737163 8.031220 7.989225 0.000000 4.809623 3.920420 8.846858 7.138747 6.190099 6.195026 6.218735 3.594422 0.000000 5.038795 5.143936 5.012825 4.360359 5.463302 3.710313 4.252468 5.561828 5.569036 0.000000 4.876936 4.888404 8.230798 6.460357 4.483229 4.097975 4.700729 4.794700 2.319355 4.065978 0.000000 3.764498 4.524435 9.749710 8.639566 8.473385 8.157292 8.351038 2.521284 2.405019 6.664879 4.177110 0.000000 3.887976 3.338033 8.770158 7.844744 8.699671 8.329735 8.212504 1.461268 2.874490 6.430475 4.685978 1.523959 0.000000 3.782932 4.624527 9.394173 8.033254 7.116921 6.808804 7.189183 3.202251 1.451392 5.761641 2.746096 1.522912 2.583169 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7123,-1.533,2.3564;-1.022,-1.5827,-2.3952;4.0245,-3.8117,-.1851;3.6863,-1.1662,-1.3884;2.4883,4.5128,.0076;2.4583,3.09,1.6505;3.2281,2.4958,-.2986;-3.4683,-1.8527,-.5734;-2.872,1.6438,-1.1557;1.1823,-.3661,2.0904;-1.402,2.3391,.4981;-4.809,.2746,-.7583;-4.154,-.9114,-1.4561;-3.8589,1.2972,-.1494;-2.2979,-1.4683,.0249;-2.2428,-1.3096,1.4199;-1.091,-1.2973,-.6618;-1.6404,2.0346,-.773;.0907,-.7559,1.356;-1.0797,-.9666,2.087;.0908,-.9274,-.0259;-.6668,2.092,-1.7873;.8821,2.7642,-.093;.6113,2.464,-1.4373;-.1492,2.6853,.8293;2.2463,3.2052,.3189;2.4777,-.3451,1.4589;2.9609,-1.7356,1.1775;3.4777,-2.1647,.0326;-5.4266,.7646,-1.5189;-5.4829,-.072,.03;-3.4661,-.5692,-2.2277;-4.9204,-1.526,-1.9268;-3.3492,.9132,.7297;-4.3965,2.2029,.1404;-1.0713,-.8398,3.1612;.9744,-.7724,-.6244;-.9307,1.827,-2.802;1.3949,2.5104,-2.1839;.0244,2.9113,1.8746;3.1255,.1261,2.1996;2.4629,.2873,.5725;2.8792,-2.4444,1.9946; 0.1558892 0.1076567 0.0829580 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= 754 RedAO= T EigKep= 1.09D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.65D-07 NBFU= 751 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= 770 768 769 769 770 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.57732340478 -3115.57732340 1 3.106488149586e+03 -1.492127137442e+04 4.919334947622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829908296 LenY= 2829294424 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 4.5150 274.61 0.0125 0.000 124 125 0.68201 124 126 0.14440 -3115.41140113 2 Singlet-A 4.5997 269.55 0.0299 0.000 122 130 -0.15791 124 125 -0.17086 124 126 0.64772 3 Singlet-A 4.8016 258.22 0.0085 0.000 124 127 0.68895 4 Singlet-A 4.8895 253.57 0.0057 0.000 124 128 0.66805 124 131 0.12493 5 Singlet-A 4.9743 249.25 0.0453 0.000 118 127 0.17373 123 125 0.65635 123 126 -0.11208 6 Singlet-A 5.0504 245.50 0.0013 0.000 124 128 -0.12791 124 130 -0.43378 124 131 0.52444 7 Singlet-A 5.1433 241.06 0.0044 0.000 123 125 0.13024 123 126 0.66691 123 128 0.12861 8 Singlet-A 5.1764 239.52 0.0047 0.000 122 125 0.67893 9 Singlet-A 5.2870 234.51 0.0078 0.000 122 126 0.19568 124 129 0.66975 10 Singlet-A 5.3378 232.27 0.0063 0.000 120 125 0.64045 120 126 -0.11245 120 127 -0.15508 PT71490.800S Thu Oct 3 18:15:03 2024 -101.58038 -101.57748 -101.56593 -101.56446 -24.72381 -24.72125 -24.71775 -19.17067 -19.16770 -19.15734 -14.32503 -10.43935 -10.29937 -10.28249 -10.25599 -10.25589 -10.25340 -10.25180 -10.24248 -10.22882 -10.22389 -10.22374 -10.20716 -10.20637 -10.20412 -10.19452 -10.19246 -10.19012 -10.17275 -9.49495 -9.49186 -9.48081 -9.47919 -7.25976 -7.25679 -7.24968 -7.24926 -7.24650 -7.24621 -7.24541 -7.24383 -7.23566 -7.23517 -7.23411 -7.23349 -1.32525 -1.24023 -1.23396 -1.08975 -1.08189 -1.06888 -0.95923 -0.93028 -0.91107 -0.88540 -0.85054 -0.84004 -0.83802 -0.81021 -0.79902 -0.78408 -0.75757 -0.74960 -0.72352 -0.70753 -0.68909 -0.66110 -0.64837 -0.62684 -0.61701 -0.60562 -0.60450 -0.59307 -0.58239 -0.57144 -0.55549 -0.54775 -0.53517 -0.52676 -0.51769 -0.50307 -0.49943 -0.48913 -0.48375 -0.48312 -0.47138 -0.46734 -0.46422 -0.45900 -0.45707 -0.44815 -0.44563 -0.44296 -0.44178 -0.43828 -0.43562 -0.42581 -0.42263 -0.41675 -0.41417 -0.40436 -0.39874 -0.39723 -0.38750 -0.38289 -0.37581 -0.37357 -0.35916 -0.35596 -0.35377 -0.34710 -0.34378 -0.33986 -0.32906 -0.32639 -0.32393 -0.30929 -0.30608 -0.29778 -0.28816 -0.27179 -0.25946 -0.25410 -0.23625 -0.04533 -0.04035 -0.03512 -0.02973 -0.02247 -0.01957 -0.01507 0.00153 0.01133 0.01344 0.01462 0.01882 0.02228 0.02858 0.03076 0.03535 0.03897 0.04343 0.04763 0.05286 0.05413 0.05628 0.06081 0.06232 0.06827 0.07321 0.07450 0.07826 0.08065 0.08380 0.08460 0.08734 0.09284 0.09594 0.09759 0.10106 0.10372 0.10641 0.10911 0.11108 0.11154 0.11534 0.11776 0.12037 0.12103 0.12270 0.12690 0.13242 0.13350 0.13476 0.13598 0.13929 0.14024 0.14619 0.14887 0.15041 0.15322 0.15494 0.15995 0.16326 0.16422 0.16877 0.16953 0.17359 0.17470 0.17888 0.17955 0.18098 0.18413 0.18575 0.18807 0.19202 0.19526 0.19576 0.19921 0.20080 0.20325 0.20484 0.20620 0.20700 0.21255 0.21522 0.21806 0.22139 0.22425 0.22728 0.22808 0.22942 0.23245 0.23472 0.23752 0.23899 0.24190 0.24267 0.24685 0.24911 0.25095 0.25321 0.25618 0.25779 0.25836 0.26142 0.26552 0.26653 0.26945 0.27330 0.27628 0.27734 0.28355 0.28380 0.28541 0.29067 0.29476 0.29822 0.29938 0.30518 0.30571 0.30832 0.31129 0.31618 0.32109 0.32200 0.32618 0.33006 0.33473 0.33717 0.34003 0.34125 0.34324 0.34812 0.34915 0.35544 0.35825 0.36220 0.36413 0.36628 0.37056 0.37196 0.37725 0.38308 0.38521 0.38648 0.39202 0.40109 0.40293 0.40727 0.41217 0.41644 0.42084 0.42576 0.42793 0.43739 0.43855 0.44311 0.44678 0.45162 0.45506 0.46568 0.47103 0.47340 0.47935 0.48824 0.49101 0.49476 0.49755 0.50421 0.50598 0.51010 0.51524 0.51753 0.52553 0.53066 0.53439 0.53953 0.54499 0.54673 0.55549 0.55890 0.56332 0.56624 0.57202 0.58401 0.58588 0.58975 0.59196 0.59658 0.60903 0.61636 0.61916 0.62050 0.63019 0.63498 0.63697 0.63802 0.64755 0.65219 0.65868 0.66039 0.66310 0.66976 0.67269 0.67757 0.68187 0.68865 0.69027 0.69082 0.69708 0.70498 0.70908 0.71610 0.71867 0.72379 0.72766 0.73348 0.73487 0.74018 0.74265 0.74861 0.75302 0.75593 0.75878 0.76126 0.76723 0.77328 0.77580 0.77837 0.79013 0.79609 0.79993 0.80752 0.81385 0.81800 0.83132 0.83373 0.84352 0.85377 0.85505 0.85551 0.86137 0.87499 0.88180 0.88613 0.89690 0.89997 0.91067 0.91146 0.91286 0.91487 0.92079 0.92754 0.93222 0.93646 0.93754 0.94374 0.95298 0.95531 0.96014 0.96996 0.97231 0.97696 0.98144 0.99454 0.99998 1.00276 1.00539 1.01075 1.01483 1.02134 1.02684 1.03574 1.04377 1.04854 1.05242 1.06550 1.07185 1.07710 1.08114 1.08447 1.09242 1.10789 1.11265 1.11615 1.12575 1.13488 1.13901 1.14148 1.15364 1.15895 1.16544 1.18122 1.18466 1.19920 1.20173 1.21484 1.21871 1.22459 1.23746 1.24072 1.24446 1.26866 1.27193 1.27518 1.29650 1.29816 1.31059 1.32018 1.32726 1.33887 1.34772 1.35284 1.36295 1.37793 1.38185 1.39291 1.40080 1.41664 1.42248 1.42935 1.43349 1.43829 1.44967 1.45978 1.46481 1.48128 1.48885 1.50002 1.50415 1.51273 1.51668 1.52497 1.53386 1.53914 1.55609 1.55847 1.56501 1.57552 1.57927 1.58043 1.59122 1.59649 1.59822 1.60520 1.61171 1.61746 1.62287 1.62786 1.64136 1.64773 1.64953 1.65774 1.66727 1.67101 1.68127 1.69103 1.69526 1.70196 1.70813 1.71002 1.72033 1.72830 1.73435 1.73992 1.75597 1.76413 1.77791 1.78622 1.79140 1.79476 1.80181 1.80657 1.80764 1.82315 1.83177 1.83811 1.85082 1.85655 1.86274 1.87698 1.88518 1.89512 1.90107 1.90772 1.91787 1.93150 1.94585 1.95441 1.97100 1.97589 1.98439 1.98858 1.99875 2.00655 2.00891 2.01171 2.02318 2.03959 2.04870 2.06353 2.07172 2.07788 2.09929 2.10673 2.10966 2.12502 2.12595 2.13275 2.14031 2.16588 2.16795 2.17582 2.18985 2.20976 2.22792 2.23387 2.24717 2.25546 2.26238 2.26670 2.26920 2.27710 2.29903 2.30303 2.31104 2.31524 2.31826 2.34300 2.34513 2.35170 2.36775 2.37825 2.38187 2.38589 2.41424 2.41935 2.45047 2.47948 2.48669 2.48832 2.50298 2.51716 2.53811 2.54063 2.55075 2.55866 2.56745 2.57271 2.58157 2.59337 2.60826 2.62901 2.63944 2.65265 2.66752 2.67931 2.68437 2.71194 2.71811 2.73311 2.74206 2.74588 2.75391 2.77013 2.78142 2.79417 2.79480 2.80412 2.80978 2.81760 2.82889 2.83145 2.84058 2.84684 2.85058 2.85735 2.86337 2.87406 2.89375 2.89671 2.91011 2.92002 2.93329 2.94650 2.95097 2.95526 2.96462 2.96880 2.98822 2.99780 2.99961 3.01393 3.02379 3.05832 3.07042 3.08951 3.10381 3.11662 3.12110 3.13893 3.15592 3.16813 3.17626 3.18572 3.20218 3.20980 3.21793 3.22207 3.25546 3.27331 3.27736 3.30087 3.32651 3.37098 3.38105 3.39718 3.41700 3.43305 3.45344 3.48797 3.50842 3.54945 3.55998 3.63215 3.69867 3.71076 3.72142 3.74440 3.74700 3.75140 3.77244 3.77916 3.78587 3.79573 3.79966 3.80633 3.84115 3.86077 3.88327 3.88912 3.90639 3.92774 3.96276 3.96827 4.00452 4.03457 4.06894 4.07746 4.09421 4.10410 4.10887 4.13354 4.15366 4.15996 4.18660 4.20544 4.22804 4.27592 4.34447 4.45168 4.51091 4.71736 4.83387 4.91306 4.92954 5.13854 5.14766 5.18730 5.22367 5.36765 5.41851 5.42673 5.71940 5.81728 5.83632 6.33830 6.36863 6.39480 6.39995 6.41614 6.45377 6.50915 6.72410 6.75519 9.75213 9.81051 9.81842 9.89354 23.50487 23.53052 23.55650 23.73314 23.85217 23.88887 23.89334 23.90109 23.92568 23.93648 23.96735 23.97773 24.00501 24.07386 24.07785 24.14405 24.15047 24.19022 25.85251 25.91781 25.95446 25.96650 26.06630 26.14373 26.25464 26.31127 26.54364 26.56396 26.80213 26.95654 35.68370 49.96277 49.97987 49.99637 66.75837 66.77852 66.83390 215.74322 215.80986 215.81937 215.90801 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 Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.246216 -0.358329 0.474634 0.293732 -0.069549 -0.108011 -0.077693 -0.143270 0.005010 -0.063662 -0.017567 -0.468048 -0.220241 -0.152115 -1.226543 1.525467 0.472937 0.001572 -1.324025 -0.327553 0.559148 -0.320408 0.051807 -0.504505 -0.415185 0.791574 -0.385521 -0.350341 -0.527920 0.187877 0.205975 0.188683 0.190240 0.209387 0.195251 0.186403 0.122702 0.186431 0.197804 0.188152 0.215596 0.154179 0.209708 -0.00000 -0.7032 1.7479 -0.8340 2.0604 -190.3820 -213.9139 -188.3837 -11.0359 10.0301 -7.1172 7.1778 -16.3540 9.1761 -11.0359 10.0301 -7.1172 -74.7066 7.5687 -12.8132 6.6989 31.7292 -12.9896 22.5678 20.9178 3.5188 -22.3809 -8665.3509 -5612.1660 -2281.6516 11.7066 234.2505 -57.8165 21.2004 30.0901 6.9257 -2591.0815 -1844.5312 -1272.8803 2.0864 12.3352 48.4757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Electronic spectrum Pyridalyl CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.5773234 RMSD=6.493e-09 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.5142963017 2.2750813036 -3.2160388885 0 0.0064246761 2.6324659132 1.6147802362 0 5.3892395046 1.1545761975 -0.4251655622 0 3.7893705877 -0.3723355719 1.4906489568 0 -0.2075194741 -4.7951122849 1.8046327677 0 0.4317236319 -4.214177725 -0.1899372552 0 1.4740249064 -3.4451454788 1.5612419089 0 -2.0247616979 3.4243251483 -0.5355605172 0 -3.2847430139 0.5422248425 1.2039267361 0 1.0938716856 -0.9795056593 -1.8825331677 0 -2.4468268834 -1.3107852472 0.0887325613 0 -4.2585136114 2.4529013821 0.1152563535 0 -3.0606603096 3.3174929269 0.4895271977 0 -3.9929155745 0.957245686 0.006936053 0 -1.2422998456 2.3327863673 -0.8037047816 0 -1.3318879476 1.6958565072 -2.0529385702 0 -0.2680572949 1.8385142637 0.0703381967 0 -2.444584105 -0.510022802 1.1488248111 0 0.3871782401 0.1245402599 -1.476931176 0 -0.5371332143 0.6171742942 -2.3997560513 0 0.5300911938 0.7398654082 -0.2360219706 0 -1.5990094623 -0.685079618 2.2598865647 0 -0.6832611389 -2.5725013379 1.1108156387 0 -0.7080444322 -1.7338279716 2.2363165698 0 -1.5635872263 -2.3199955783 0.0708326442 0 0.2437374459 -3.7403441919 1.0636716899 0 2.2188209636 -1.4169716615 -1.0947707399 0 3.3578176135 -0.4486315363 -1.2005477008 0 4.0665871469 0.0350910156 -0.1878039865 0 -5.0093230463 2.6302705386 0.8930181362 0 -4.6897702809 2.7890325547 -0.8317410664 0 -2.6158645077 2.9722263441 1.4215672939 0 -3.3836357593 4.3490553242 0.6242794373 0 -3.3937317698 0.7075990392 -0.8640901864 0 -4.9301333489 0.3997250602 -0.0565650594 0 -0.6376980592 0.139847124 -3.3652006418 0 1.2318773189 0.3874456541 0.5030974099 0 -1.6490071162 0.0080144851 3.0885299082 0 -0.0303430081 -1.8990372794 3.0651281031 0 -1.572184436 -2.9479913746 -0.8120122142 0 2.5029860156 -2.369090213 -1.5452007834 0 1.9167440874 -1.6071537526 -0.0659486781 0 3.6190741329 -0.125808992 -2.2026509733 Gaussian 16 3-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H14Cl4F3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5143,2.2751,-3.216;.0064,2.6325,1.6148;5.3892,1.1546,-.4252;3.7894,-.3723,1.4906;-.2075,-4.7951,1.8046;.4317,-4.2142,-.1899;1.474,-3.4451,1.5612;-2.0248,3.4243,-.5356;-3.2847,.5422,1.2039;1.0939,-.9795,-1.8825;-2.4468,-1.3108,.0887;-4.2585,2.4529,.1153;-3.0607,3.3175,.4895;-3.9929,.9572,.0069;-1.2423,2.3328,-.8037;-1.3319,1.6959,-2.0529;-.2681,1.8385,.0703;-2.4446,-.51,1.1488;.3872,.1245,-1.4769;-.5371,.6172,-2.3998;.5301,.7399,-.236;-1.599,-.6851,2.2599;-.6833,-2.5725,1.1108;-.708,-1.7338,2.2363;-1.5636,-2.32,.0708;.2437,-3.7403,1.0637;2.2188,-1.417,-1.0948;3.3578,-.4486,-1.2005;4.0666,.0351,-.1878;-5.0093,2.6303,.893;-4.6898,2.789,-.8317;-2.6159,2.9722,1.4216;-3.3836,4.3491,.6243;-3.3937,.7076,-.8641;-4.9301,.3997,-.0566;-.6377,.1398,-3.3652;1.2319,.3874,.5031;-1.649,.008,3.0885;-.0303,-1.899,3.0651;-1.5722,-2.948,-.812;2.503,-2.3691,-1.5452;1.9167,-1.6072,-.0659;3.6191,-.1258,-2.2027; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/unknown_ins #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Pyridalyl CONF15 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 35 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1463 A 1289 A 1289 1904 1463 124 124 3779.9264691430 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 -0.0678756118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.460638 0.000000 8.456381 5.943083 0.000000 8.300478 4.832693 2.925985 0.000000 8.973071 7.433084 8.467261 5.969478 0.000000 7.742532 7.093265 7.311348 5.371956 2.173575 0.000000 8.452817 6.252526 6.358629 3.848112 2.170079 2.178171 0.000000 2.957257 3.062144 7.754441 7.233553 8.737163 8.031220 7.989225 0.000000 4.809623 3.920420 8.846858 7.138747 6.190099 6.195026 6.218735 3.594422 0.000000 5.038795 5.143936 5.012825 4.360359 5.463302 3.710313 4.252468 5.561828 5.569036 0.000000 4.876936 4.888404 8.230798 6.460357 4.483229 4.097975 4.700729 4.794700 2.319355 4.065978 0.000000 3.764498 4.524435 9.749710 8.639566 8.473385 8.157292 8.351038 2.521284 2.405019 6.664879 4.177110 0.000000 3.887976 3.338033 8.770158 7.844744 8.699671 8.329735 8.212504 1.461268 2.874490 6.430475 4.685978 1.523959 0.000000 3.782932 4.624527 9.394173 8.033254 7.116921 6.808804 7.189183 3.202251 1.451392 5.761641 2.746096 1.522912 2.583169 0.000000 2.727757 2.738282 6.746020 6.156253 7.660361 6.785411 6.808516 1.369527 3.377613 4.194383 3.939917 3.155386 2.438961 3.180430 0.000000 1.756813 4.015032 6.936583 6.562143 7.633986 6.442795 6.882249 2.402106 3.968839 3.615371 3.856130 3.720124 3.475988 3.445243 1.405095 0.000000 4.004554 1.758124 5.719991 4.834032 6.856854 6.098567 5.759749 2.442933 3.473583 3.689145 3.829551 4.037726 3.187747 3.828214 1.399073 2.379158 0.000000 5.178195 4.012455 8.161932 6.244837 4.878169 4.877109 4.913301 4.300291 1.347638 4.682971 1.328541 3.624572 3.932442 2.419528 3.652318 4.044167 3.378761 0.000000 4.008476 3.999168 5.214192 4.541842 5.943510 4.525794 4.811901 4.194307 4.565574 1.372168 3.541616 5.434959 5.094065 4.698987 2.825736 2.399168 2.400226 3.913584 0.000000 2.706316 4.524749 6.269745 5.901950 6.861368 5.400365 6.019693 3.683525 4.532274 2.340317 3.681920 4.852201 4.691254 4.224955 2.447032 1.384006 2.768653 4.183464 1.395939 0.000000 4.528320 2.698450 4.880480 3.852439 5.945109 4.955234 4.651396 3.717973 4.082337 2.446443 3.629418 5.097904 4.479295 4.534741 2.449700 2.771655 1.392094 3.511227 1.392446 2.415733 0.000000 6.291746 3.741616 7.709051 5.451988 4.363011 4.751847 4.189225 4.988286 2.337311 4.949539 2.413340 4.638893 4.614237 3.674752 4.315130 4.933627 3.596398 1.407160 4.308623 4.953354 3.576744 0.000000 6.750809 5.274593 7.288732 4.998944 2.376491 2.372815 2.370290 6.361769 4.059298 3.828312 2.397237 6.247259 6.382011 4.963011 5.295258 5.352470 4.551049 2.712475 3.887970 4.745471 3.775973 2.391928 0.000000 7.004433 4.467807 7.252809 4.757775 3.131827 3.652111 2.854078 6.001966 3.589655 4.558599 2.795433 5.885017 5.839685 4.796081 5.105341 5.527172 4.200795 2.386610 4.294328 5.200922 3.710067 1.376317 1.403830 0.000000 5.729058 5.419925 7.788483 5.870555 3.312278 2.763547 3.565721 5.794620 3.526838 3.560146 1.341245 5.481345 5.847889 4.079955 4.745147 4.548753 4.355640 2.283468 3.489529 3.972956 3.720269 2.732428 1.385748 2.401014 0.000000 7.880864 6.400996 7.256244 4.908901 1.365720 1.353289 1.359531 7.683497 5.550698 4.126146 3.753984 7.715313 7.814202 6.413522 6.525206 6.461280 5.689667 4.203487 4.627372 5.620770 4.673701 3.763149 1.491779 2.511392 2.503905 0.000000 6.366587 5.351103 4.136760 3.200357 5.070059 3.440465 3.423830 6.462110 6.277872 1.441339 4.814585 7.641724 7.266229 6.740648 5.111239 4.818228 4.259135 5.253915 2.424298 3.665518 2.870750 5.134707 3.823865 4.445569 4.059642 3.736026 0.000000 6.779568 5.352669 2.701512 2.726646 6.374530 4.874700 4.489460 6.664395 7.133506 2.423300 6.008282 8.255830 7.631311 7.580751 5.390255 5.226733 4.471371 6.260286 3.038028 4.212444 3.215412 6.049847 5.116986 5.476769 5.416515 5.065526 1.498728 0.000000 7.582598 5.145929 1.748999 1.749300 6.750456 5.591826 4.678951 6.979425 7.499077 3.569111 6.656757 8.674385 7.875950 8.114424 5.817475 5.948143 4.701927 6.669264 3.899731 5.140602 3.606360 6.213600 5.571984 5.639374 6.108370 5.516727 2.518991 1.327400 0.000000 4.820339 5.067413 10.585149 9.316105 8.889582 8.810463 8.910163 3.402788 2.725945 7.614667 4.769191 1.095485 2.105319 2.148776 4.142201 4.803678 4.876811 4.062606 6.404496 5.907233 5.960996 4.948749 6.769866 6.273022 6.087218 8.258844 8.519245 9.158149 9.501330 0.000000 3.268288 5.297568 10.218767 9.342568 9.195667 8.699803 9.087558 2.755647 3.341585 6.982590 4.763042 1.093513 2.163104 2.131767 3.477643 3.736540 4.611809 4.455027 5.769852 4.941663 5.639231 5.583943 6.969339 6.761907 6.057213 8.400289 8.092483 8.682290 9.201774 1.761282 0.000000 4.690812 2.651258 8.414034 7.226196 8.141156 7.970517 7.611134 2.093835 2.529758 6.347866 4.488787 2.162046 1.088922 2.820922 2.692099 3.917896 2.936549 3.497111 5.052611 4.946707 4.198580 3.887501 5.880096 5.143009 5.562318 7.305068 6.997943 7.366318 7.474758 2.474862 3.067905 0.000000 4.450299 3.926867 9.395178 8.630999 9.751756 9.410041 9.231703 2.011689 3.851977 7.397685 5.761789 2.149399 1.089308 3.500958 3.269526 4.291460 4.039368 4.976706 6.039922 5.583395 5.392924 5.585930 7.445582 6.838050 6.935065 8.876333 8.221297 8.473192 8.647288 2.381029 2.501930 1.766578 0.000000 2.960079 4.627199 8.805284 7.635968 6.895931 6.269966 6.842703 3.059838 2.077480 4.901238 2.424536 2.180149 2.958845 1.086292 2.696950 2.577055 3.452820 2.536791 3.874379 3.244472 3.973902 3.862617 4.691051 4.773469 3.659213 6.060664 6.005644 6.858097 7.521036 3.065001 2.452168 3.310263 3.933898 0.000000 4.397216 5.669932 10.353508 8.889302 7.263159 7.074984 7.642877 4.221235 2.077608 6.443995 3.018902 2.167055 3.508064 1.092355 4.230255 4.314259 4.880694 2.908361 5.510623 4.983601 5.473751 4.199897 5.313458 5.256937 4.329751 6.720420 7.448879 8.409431 9.005063 2.425554 2.523383 3.762775 4.295627 1.762786 0.000000 2.846594 5.606091 6.782143 6.590944 7.160032 5.493951 6.448363 4.551769 5.295817 2.539604 4.160161 5.529386 5.552216 4.826689 3.425753 2.150604 3.850329 4.905466 2.148527 1.081683 3.393451 5.765954 5.233893 5.906996 4.326017 5.953799 3.967145 4.582158 5.677774 6.591338 5.464054 5.903276 6.416663 3.764787 5.425828 0.000000 5.606154 2.788851 4.328259 2.844872 5.533965 4.721809 3.983348 4.572433 4.573290 2.752968 4.072904 5.878854 5.197234 5.279139 3.407878 3.849435 2.131357 3.839112 2.168674 3.407159 1.078425 3.500077 3.577480 3.356657 3.915573 4.281275 2.604450 2.849746 2.938891 6.643409 6.528041 4.725441 6.083749 4.834042 6.187386 4.303527 0.000000 6.755435 3.435133 7.949690 5.681007 5.176515 5.736261 4.900026 4.994637 2.552007 5.762816 3.372615 4.650522 4.438494 3.986373 4.551864 5.420708 3.790413 2.159574 5.000306 5.632817 4.041871 1.081448 3.391619 2.155387 3.812273 4.661837 5.872877 6.608556 6.588104 4.794603 5.687603 3.535552 5.284515 4.376835 4.561891 6.533817 3.889463 0.000000 7.940173 4.758086 7.132922 4.404545 3.163462 4.021049 2.629686 6.729105 4.473807 5.156428 3.878707 6.746743 6.559629 5.763061 5.860464 6.388418 4.795265 3.380849 4.989939 6.037642 4.263272 2.140753 2.167762 1.083283 3.390258 2.733379 4.753513 5.637313 5.577388 7.072689 7.672930 5.754600 7.499398 5.791864 6.247977 6.773113 3.658580 2.501493 0.000000 5.826440 6.286719 8.089631 6.378285 3.481522 2.450684 3.893442 6.394347 4.379324 3.482644 2.063198 6.102937 6.570073 4.667065 5.291078 4.812792 5.038842 3.248023 3.704277 4.037656 4.283879 3.815501 2.151382 3.393116 1.083452 2.728293 4.098255 5.541000 6.409693 6.770381 6.529408 6.413043 7.654488 4.084616 4.801430 4.114217 4.551639 4.894701 4.302301 0.000000 7.037979 6.421360 4.690540 3.854633 4.945079 3.087267 3.444799 7.421828 7.037845 2.007571 5.318872 8.469156 8.211669 7.461258 6.056783 5.611403 5.290802 5.932315 3.271008 4.346305 3.907924 5.843026 4.153068 5.001415 4.376185 3.713591 1.090948 2.130184 3.172926 9.347369 8.879808 7.970822 9.191977 6.685896 8.070541 4.412603 3.661930 6.660415 5.281462 4.180874 0.000000 6.680489 4.944547 4.451338 2.730293 4.263174 3.002871 2.494386 6.408727 5.769565 2.090703 4.376358 7.392611 7.023906 6.442479 5.103623 5.040994 4.082225 4.658385 2.707251 4.051642 2.731342 4.315119 3.012756 3.493707 3.555216 2.936919 1.088988 2.169374 2.708070 8.175927 7.972385 6.612712 8.002929 5.847757 7.134941 4.523522 2.184327 5.027334 3.698647 3.811440 1.764203 0.000000 6.664042 5.935663 2.816439 3.705434 7.245932 5.561023 5.457666 6.872811 7.727466 2.684757 6.591643 8.606906 7.982669 7.999854 5.624473 5.277585 4.912722 6.938873 3.321821 4.226693 3.762823 6.888790 5.956127 6.404226 6.069857 5.926772 2.203454 1.084749 2.070209 9.572271 8.911374 7.849028 8.778035 7.187890 8.830109 4.420657 3.644614 7.467743 6.649217 6.070235 2.590406 3.107701 0.000000 C18H14Cl4F3NO3 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 0 477.0047095999997 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;11;8;9;10;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0Cl0Cl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7123,-1.533,2.3564;-1.022,-1.5827,-2.3952;4.0245,-3.8117,-.1851;3.6863,-1.1662,-1.3884;2.4883,4.5128,.0076;2.4583,3.09,1.6505;3.2281,2.4958,-.2986;-3.4683,-1.8527,-.5734;-2.872,1.6438,-1.1557;1.1823,-.3661,2.0904;-1.402,2.3391,.4981;-4.809,.2746,-.7583;-4.154,-.9114,-1.4561;-3.8589,1.2972,-.1494;-2.2979,-1.4683,.0249;-2.2428,-1.3096,1.4199;-1.091,-1.2973,-.6618;-1.6404,2.0346,-.773;.0907,-.7559,1.356;-1.0797,-.9666,2.087;.0908,-.9274,-.0259;-.6668,2.092,-1.7873;.8821,2.7642,-.093;.6113,2.464,-1.4373;-.1492,2.6853,.8293;2.2463,3.2052,.3189;2.4777,-.3451,1.4589;2.9609,-1.7356,1.1775;3.4777,-2.1647,.0326;-5.4266,.7646,-1.5189;-5.4829,-.072,.03;-3.4661,-.5692,-2.2277;-4.9204,-1.526,-1.9268;-3.3492,.9132,.7297;-4.3965,2.2029,.1404;-1.0713,-.8398,3.1612;.9744,-.7724,-.6244;-.9307,1.827,-2.802;1.3949,2.5104,-2.1839;.0244,2.9113,1.8746;3.1255,.1261,2.1996;2.4629,.2873,.5725;2.8792,-2.4444,1.9946; 0.1558892 0.1076567 0.0829580 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= 1289 RedAO= T EigKep= 1.32D-06 NBF= 1289 NBsUse= 1283 1.00D-06 EigRej= 7.33D-07 NBFU= 1283 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= 1433 1433 1433 1433 1433 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -3115.58108742369 -3115.68398290861 -0.102895484924 -3115.68352551074 0.000457397872 -3115.68498581163 -0.001460300888 -3115.68504691990 -0.000061108275 -3115.68505441816 -0.000007498262 -3115.68505573136 -0.000001313191 -3115.68505575091 -0.000000019553 -3115.68505575632 -0.000000005413 -3115.68505575672 -0.000000000396 -3115.68505575645 0.000000000269 -3115.68505575783 -0.000000001377 -3115.68505576 12 3.106024486539e+03 -1.492170686636e+04 4.920126370259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2826838140 LenY= 2824696308 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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2.52401 2.52771 2.54116 2.54919 2.55345 2.56243 2.57229 2.57938 2.58200 2.59461 2.60339 2.62134 2.64247 2.65763 2.67065 2.68011 2.68500 2.69828 2.70451 2.71261 2.72215 2.74145 2.74693 2.75522 2.76897 2.77716 2.78625 2.79354 2.80221 2.80981 2.81623 2.83140 2.83567 2.84981 2.85402 2.86712 2.87090 2.88181 2.88921 2.89761 2.90524 2.91036 2.91474 2.91989 2.92584 2.92891 2.93471 2.93996 2.94611 2.95673 2.96101 2.96613 2.97126 2.97597 2.98076 2.99059 2.99347 3.00568 3.01090 3.02595 3.02787 3.02875 3.04018 3.05222 3.05533 3.06781 3.06826 3.07910 3.08239 3.09731 3.09943 3.10195 3.11664 3.13027 3.13530 3.14115 3.14439 3.15726 3.16577 3.17192 3.18145 3.18353 3.19225 3.19727 3.20206 3.20498 3.21162 3.21362 3.21801 3.22904 3.23644 3.23943 3.25440 3.26005 3.26739 3.27555 3.27805 3.28513 3.28794 3.29453 3.29726 3.30478 3.31017 3.31911 3.32998 3.33327 3.34174 3.34436 3.36184 3.36686 3.36811 3.37517 3.37923 3.38683 3.39622 3.40197 3.41177 3.42230 3.42727 3.43047 3.43349 3.44458 3.45038 3.46133 3.46620 3.47999 3.48463 3.49529 3.49666 3.49897 3.51611 3.51973 3.53671 3.53728 3.54247 3.54857 3.55284 3.55446 3.56550 3.57501 3.57968 3.58666 3.59288 3.61184 3.61793 3.63066 3.63828 3.63960 3.65585 3.65956 3.66411 3.67116 3.68649 3.69728 3.71295 3.71504 3.72013 3.73285 3.73851 3.74631 3.75974 3.76416 3.77705 3.79232 3.80135 3.81278 3.82274 3.83168 3.83948 3.84333 3.86093 3.87148 3.87362 3.88433 3.90406 3.90588 3.93535 3.94311 3.95254 3.96696 3.97489 3.97710 4.00162 4.02904 4.03371 4.04765 4.06517 4.08292 4.08850 4.10054 4.11832 4.14681 4.15081 4.16800 4.17549 4.18091 4.20012 4.20451 4.20906 4.22444 4.22574 4.23765 4.24718 4.25585 4.26774 4.28174 4.30205 4.31110 4.31885 4.32113 4.33383 4.34459 4.35338 4.35582 4.36654 4.37509 4.39220 4.40161 4.40702 4.41582 4.42612 4.43782 4.44509 4.45675 4.46424 4.46601 4.48000 4.48949 4.49848 4.50120 4.51095 4.52422 4.53309 4.53385 4.54892 4.56142 4.56837 4.57844 4.58947 4.59448 4.61586 4.61970 4.63693 4.64992 4.65711 4.66164 4.67096 4.67426 4.67828 4.69593 4.70155 4.70732 4.71946 4.72429 4.73153 4.73528 4.74504 4.75363 4.76212 4.76757 4.77053 4.78175 4.79073 4.79830 4.80499 4.81017 4.84069 4.85996 4.89500 4.90108 4.91253 4.93515 4.94394 4.94802 4.97798 4.99142 5.01821 5.03807 5.08114 5.10329 5.14596 5.16520 5.17548 5.18620 5.19477 5.20082 5.20814 5.21701 5.21974 5.22895 5.23148 5.24146 5.24381 5.25048 5.25409 5.26271 5.26411 5.27316 5.29003 5.29799 5.29879 5.32464 5.32947 5.34058 5.35183 5.37031 5.38867 5.43181 5.44428 5.48445 5.49048 5.50909 5.51624 5.52387 5.55012 5.55890 5.58041 5.60362 5.62372 5.64659 5.65612 5.66636 5.69392 5.71128 5.72996 5.74709 5.75928 5.78521 5.80048 5.81236 5.82930 5.83923 5.85364 5.88374 5.89119 5.92161 5.92326 5.94217 5.94421 5.97150 5.98650 6.00246 6.02153 6.02865 6.04675 6.07788 6.13008 6.15230 6.30242 6.39021 6.40507 6.42043 6.44434 6.49690 6.52115 6.53022 6.54016 6.54565 6.55134 6.55409 6.59747 6.59950 6.60278 6.61940 6.62687 6.63127 6.65835 6.66762 6.70994 6.72722 6.75620 6.75953 6.76746 6.80940 6.83675 6.84772 6.86617 6.86919 6.88967 6.90172 6.99031 7.00888 7.05267 7.10454 7.12966 7.15601 7.15896 7.17203 7.17764 7.19629 7.20679 7.21439 7.22601 7.22967 7.24203 7.25707 7.26387 7.29037 7.30325 7.31932 7.32749 7.34287 7.34977 7.36014 7.36366 7.37897 7.39083 7.39537 7.42076 7.42450 7.43421 7.43690 7.44837 7.45614 7.45880 7.48041 7.50181 7.51110 7.52703 7.53306 7.54761 7.55960 7.56667 7.57612 7.58527 7.60686 7.63174 7.63790 7.64069 7.65693 7.66651 7.69041 7.70239 7.72104 7.76718 7.78082 7.79296 7.80611 7.82714 7.85536 7.87873 7.91899 7.94387 7.95456 7.96663 7.97569 7.99283 8.00620 8.01578 8.02847 8.07503 8.10070 8.11460 8.11817 8.12375 8.15348 8.18775 8.21227 8.26087 8.26909 8.29300 8.30765 8.33074 8.34694 8.34885 8.40136 8.40871 8.45205 8.46234 8.47171 8.50070 8.57821 8.64867 8.68228 8.78539 9.00726 9.10765 9.13971 9.33829 10.01336 10.05916 10.10602 10.17143 10.43723 10.57052 10.72369 11.19919 11.51225 14.46254 14.46448 14.49310 14.50359 14.50650 14.53227 14.58611 14.60336 14.66295 14.97191 15.05029 15.06268 15.07615 15.10151 15.13710 19.29353 19.30090 19.32587 19.35978 19.36513 19.36712 19.37370 19.38663 19.40623 19.45235 19.46547 19.46905 19.62388 19.85036 19.86297 23.92016 24.13783 24.26575 24.32105 24.43017 24.47058 24.48049 24.54729 24.89522 24.94445 24.97243 25.21751 25.32029 25.40594 25.44402 25.70586 25.72146 25.77065 26.00999 26.13049 26.28964 26.41882 26.52032 26.73709 27.03564 27.40692 27.72117 28.24287 28.42104 28.61042 36.35194 50.28694 50.30330 50.31721 66.97766 67.04280 67.06576 216.03195 216.08661 216.13278 216.20716 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 Cl Cl Cl F F F O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.758564 -1.230063 -0.419951 -0.427773 -0.450121 -0.492410 -0.461682 -0.858453 -0.631365 -0.724257 -1.087098 -0.141760 -0.222045 -0.053748 0.093104 1.339345 1.054096 1.155925 0.267207 -0.215613 0.085288 -0.416231 -0.125588 0.022367 -0.094092 1.674099 0.191283 0.205500 0.116556 0.161940 0.164436 0.206816 0.155241 0.245162 0.153516 0.169850 0.183213 0.163418 0.175356 0.185907 0.171515 0.301887 0.167785 -0.00000 -0.6717 1.6631 -0.8071 1.9669 -189.2908 -212.3762 -187.6774 -10.5654 10.1814 -7.1026 7.1573 -15.9280 8.7707 -10.5654 10.1814 -7.1026 -69.8685 8.4569 -11.5343 6.2700 30.5565 -14.2470 23.9802 21.4203 3.1908 -21.9506 -8633.9978 -5574.4020 -2278.4965 15.0764 232.7129 -45.9111 19.6427 32.6200 8.1592 -2573.2358 -1840.3868 -1267.6506 1.3927 13.5502 47.4704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-03T00:00:00.000 0 Single Point Pyridalyl CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3115.6850558 RMSD=2.906e-09 Dipole=-0.5497472,-0.2816286,0.4661101 Quadrupole=6.9850715,-11.9750956,4.9900241,-6.8320316,-7.310759,6.6145143 PG=C01 [X(C18H14Cl4F3N1O3)] 0 -2.5142963017 2.2750813036 -3.2160388885 0 0.0064246761 2.6324659132 1.6147802362 0 5.3892395046 1.1545761975 -0.4251655622 0 3.7893705877 -0.3723355719 1.4906489568 0 -0.2075194741 -4.7951122849 1.8046327677 0 0.4317236319 -4.214177725 -0.1899372552 0 1.4740249064 -3.4451454788 1.5612419089 0 -2.0247616979 3.4243251483 -0.5355605172 0 -3.2847430139 0.5422248425 1.2039267361 0 1.0938716856 -0.9795056593 -1.8825331677 0 -2.4468268834 -1.3107852472 0.0887325613 0 -4.2585136114 2.4529013821 0.1152563535 0 -3.0606603096 3.3174929269 0.4895271977 0 -3.9929155745 0.957245686 0.006936053 0 -1.2422998456 2.3327863673 -0.8037047816 0 -1.3318879476 1.6958565072 -2.0529385702 0 -0.2680572949 1.8385142637 0.0703381967 0 -2.444584105 -0.510022802 1.1488248111 0 0.3871782401 0.1245402599 -1.476931176 0 -0.5371332143 0.6171742942 -2.3997560513 0 0.5300911938 0.7398654082 -0.2360219706 0 -1.5990094623 -0.685079618 2.2598865647 0 -0.6832611389 -2.5725013379 1.1108156387 0 -0.7080444322 -1.7338279716 2.2363165698 0 -1.5635872263 -2.3199955783 0.0708326442 0 0.2437374459 -3.7403441919 1.0636716899 0 2.2188209636 -1.4169716615 -1.0947707399 0 3.3578176135 -0.4486315363 -1.2005477008 0 4.0665871469 0.0350910156 -0.1878039865 0 -5.0093230463 2.6302705386 0.8930181362 0 -4.6897702809 2.7890325547 -0.8317410664 0 -2.6158645077 2.9722263441 1.4215672939 0 -3.3836357593 4.3490553242 0.6242794373 0 -3.3937317698 0.7075990392 -0.8640901864 0 -4.9301333489 0.3997250602 -0.0565650594 0 -0.6376980592 0.139847124 -3.3652006418 0 1.2318773189 0.3874456541 0.5030974099 0 -1.6490071162 0.0080144851 3.0885299082 0 -0.0303430081 -1.8990372794 3.0651281031 0 -1.572184436 -2.9479913746 -0.8120122142 0 2.5029860156 -2.369090213 -1.5452007834 0 1.9167440874 -1.6071537526 -0.0659486781 0 3.6190741329 -0.125808992 -2.2026509733