Gaussian 16 GINC-DEPAZ21 APULGAR Optimization isoflucypramCONF1 water EM64L-G16RevC.01 2-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 104 104 728 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H21ClF3N3O)] C1[X(C19H21ClF3N3O)] 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 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7814,-1.8254,.2646;-1.0818,.0835,2.3228;-5.5317,-.0189,-1.4016;-3.6689,-.9005,-2.2195;-1.28,1.0102,-1.8877;.0212,-.5157,-.7871;-3.3711,.0925,1.9766;-4.2812,.1247,.9655;.1873,-1.5266,.2351;-.8357,-2.6232,.3708;.5253,-2.9321,-.196;1.1863,-.2644,-1.6555;-1.0992,.2439,-.9209;2.4147,.1168,-.8492;2.5579,1.3802,-.2368;-2.1572,.1463,.1092;1.5073,2.4781,-.3552;3.4101,-.8565,-.6876;-3.5515,.166,-.1453;3.7087,1.6156,.5306;-2.1156,.0971,1.4907;4.5386,-.58,.0754;.7775,2.6815,.9847;2.1077,3.8012,-.8604;4.7032,.6538,.6976;-4.1802,.1639,-1.5023;-3.784,.0903,3.3724;.6636,-1.1712,1.1432;-1.6722,-2.6025,-.3205;-1.0817,-2.9477,1.377;1.2432,-3.4735,.4118;.5861,-3.1302,-1.2613;.9084,.5131,-2.3648;1.3953,-1.171,-2.2286;.7592,2.1714,-1.0881;3.2945,-1.8284,-1.1551;3.8361,2.577,1.0183;-.0203,3.4244,.876;.3291,1.7507,1.3412;1.4698,3.0394,1.7551;2.6217,3.6634,-1.8173;1.3141,4.5423,-1.0041;2.8259,4.2203,-.1478;5.583,.8613,1.2964;-3.9873,1.0741,-2.0744;-2.8984,-.0451,3.992;-4.265,1.0386,3.6198;-4.479,-.7334,3.5415; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4342830/Gau-15946.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4342830/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CON #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 isoflucypram CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7696 1.3272 1.3676 1.3816 1.2469 1.4472 1.4747 1.3602 1.3608 1.3462 1.4556 1.3297 1.5057 1.5085 1.0853 1.5063 1.0854 1.0855 1.0853 1.0853 1.5181 1.0885 1.0927 1.4798 1.4113 1.4015 1.5242 1.4031 1.4175 1.383 1.5393 1.5383 1.0913 1.39 1.0847 1.4955 1.3935 1.0855 1.3915 1.0955 1.093 1.0959 1.0949 1.0953 1.095 1.0843 1.0922 1.0894 1.0917 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 116.3796 123.6457 119.8479 110.8247 121.5182 127.6384 104.7359 119.6309 118.3407 114.3688 117.4668 116.479 116.8902 117.0786 117.4265 119.4863 114.9274 116.9377 117.5881 119.2904 117.2205 114.9349 111.6723 107.6806 108.5762 111.9248 109.3996 107.4395 122.6107 118.4632 118.9203 122.5065 117.4864 119.9758 122.7655 118.0817 119.1424 125.2622 132.5471 102.0889 110.7545 112.0886 108.7965 110.9326 107.2586 106.7887 120.1133 119.7947 120.0911 112.9187 121.8172 125.1981 122.3472 119.3799 118.2725 120.011 130.5466 109.4264 119.2634 119.5499 121.1856 110.3926 111.4659 110.8284 108.1239 107.9633 107.9407 111.2185 110.0099 111.8026 108.1012 108.0024 107.5572 118.2944 120.8718 120.8338 107.5142 110.4191 108.9317 108.4526 107.7419 113.5735 108.3604 109.9377 109.3023 109.7021 109.631 109.8833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -129.3979 -59.7285 83.4445 54.712 124.3814 -92.4456 -56.7306 -179.987 63.9744 119.3249 -3.9315 -119.9701 -172.3761 6.7363 11.8692 -169.0184 -0.7523 177.7886 179.2617 0.5643 0.8325 -177.8649 174.0489 -66.067 54.6224 -7.6734 112.2107 -127.0999 0.6763 177.8665 -0.1311 -142.3175 146.0359 3.8495 140.4328 -2.6103 -1.9785 -145.0216 -147.1897 -0.8713 -0.162 146.1564 -73.6046 104.3566 47.2086 -134.8301 166.172 -15.8667 38.0156 -137.6287 -141.1339 43.2217 -1.2661 177.5534 -179.1782 -0.3588 -177.9964 1.6557 0.0188 179.671 109.0053 -126.5149 -8.6486 -69.8022 54.6776 172.544 0.3264 -179.4551 179.1898 -0.5916 -177.0694 5.8525 -0.3497 -177.4278 -2.2863 176.2292 -178.6502 -0.1347 -176.2635 -56.0787 64.1683 58.6014 178.7861 -60.9669 -57.6731 62.5117 -177.2413 56.0435 175.7851 -64.7792 -179.5757 -59.834 59.6017 -63.0117 56.73 176.1657 179.9943 0.3773 0.3432 -179.2738 -6.0315 -123.5958 116.6625 170.8011 53.2368 -66.5048 0.0532 -179.9844 179.8369 -0.2006 179.9739 0.0114 -0.4102 179.6273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 755 A 728 A 1157 755 2796.9916035371 48 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= 728 RedAO= T EigKep= 1.01D-06 NBF= 728 NBsUse= 725 1.00D-06 EigRej= 5.64D-07 NBFU= 725 Berny optimization. local minimum Step number 26 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00223 0.00257 0.00285 0.00363 0.00607 0.00699 0.00814 0.01147 0.01263 0.01472 0.01489 0.01602 0.01760 0.01883 0.02084 0.02106 0.02121 0.02140 0.02188 0.02194 0.02217 0.02347 0.02502 0.02685 0.03080 0.03129 0.03260 0.03484 0.03935 0.03950 0.04238 0.04891 0.04984 0.05371 0.05478 0.05535 0.05565 0.05626 0.05678 0.06701 0.07492 0.07634 0.07768 0.08156 0.09919 0.09995 0.10182 0.10539 0.11105 0.13563 0.15633 0.15689 0.15868 0.15984 0.16000 0.16002 0.16009 0.16014 0.16021 0.16027 0.16053 0.16116 0.16174 0.16227 0.16414 0.16963 0.17423 0.18645 0.22189 0.22399 0.23110 0.23454 0.23981 0.24544 0.24722 0.24828 0.24897 0.24977 0.25034 0.25512 0.25628 0.25988 0.27072 0.28120 0.28178 0.28376 0.28673 0.28809 0.29248 0.30150 0.30521 0.30811 0.31940 0.32390 0.34125 0.34184 0.34195 0.34225 0.34274 0.34344 0.34485 0.34616 0.34626 0.34725 0.34813 0.34988 0.35054 0.35196 0.35338 0.35347 0.35371 0.35382 0.35421 0.35479 0.35501 0.36129 0.37079 0.37689 0.39202 0.40180 0.41091 0.42035 0.43766 0.44639 0.45850 0.46430 0.46848 0.47706 0.48985 0.50781 0.51513 0.52815 0.54641 0.58961 0.60112 0.63399 0.84585 -5.54060153e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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0.00706 -3.12616 -0.01705 -2.05542 2.12806 3.09048 1.05211 -1.04760 0.00293 -3.14043 3.14122 -0.00214 3.14076 0.00094 -0.00923 3.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000733 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.161813e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7707 1.3236 1.3732 1.3898 1.2453 1.449 1.4781 1.3552 1.3552 1.3437 1.4582 1.3271 1.5045 1.507 1.0832 1.5071 1.0828 1.0833 1.083 1.0831 1.5172 1.0864 1.0907 1.4812 1.4087 1.3999 1.5223 1.4012 1.4182 1.3825 1.5387 1.5373 1.0896 1.3868 1.083 1.4949 1.3919 1.0836 1.3889 1.0941 1.0915 1.0945 1.0937 1.094 1.0936 1.0828 1.0881 1.088 1.0904 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 115.9339 123.9569 119.9799 110.6147 121.4777 127.8181 105.203 120.4824 118.5544 113.9107 117.3021 116.2271 117.2569 116.9108 117.2785 119.3662 115.0084 116.8635 117.4754 119.282 117.1 115.1393 111.7926 108.022 108.3638 111.543 109.4523 107.522 122.6208 117.9482 119.4213 122.4409 117.5438 119.9955 122.5334 118.1099 119.3406 125.2414 132.6519 101.9876 110.6191 112.3752 108.4864 110.9615 107.3902 106.7767 120.0488 119.7888 120.1596 112.6053 121.2777 126.0924 122.275 119.5051 118.2197 119.745 130.6484 109.5852 119.2253 119.4992 121.2738 110.3789 111.2045 110.7042 108.2254 108.1341 108.0883 111.1908 109.8587 111.7705 108.1181 108.1393 107.6233 118.2926 120.8133 120.894 106.2506 110.7909 108.547 109.3647 107.3738 114.1636 108.6004 109.9149 108.8244 109.7997 109.5671 110.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 -129.4695 -59.2862 83.0521 54.6774 124.8606 -92.8011 -54.4502 -177.5395 66.255 121.5792 -1.5101 -117.7157 -173.6764 5.1648 10.6292 -170.5296 -0.3838 176.4321 178.4803 -0.0108 1.9181 -176.573 167.9275 -71.9361 48.7139 -15.8458 104.2905 -135.0594 0.6411 178.9403 0.1714 -142.4647 146.592 3.9559 139.4477 -3.6975 -2.0413 -145.1865 -146.8043 -0.2843 -0.0905 146.4295 -73.8083 104.5706 47.26 -134.3611 166.1224 -15.4987 36.4107 -138.8745 -142.4844 42.2305 -0.8755 177.655 -179.2158 -0.6853 -178.0731 1.3205 0.3472 179.7408 106.6989 -128.6739 -10.8498 -71.8143 52.813 170.637 0.4325 -179.3761 179.0113 -0.7973 -177.0926 4.7064 -0.6358 -178.8369 -1.8382 176.4351 -177.903 0.3703 -175.8612 -55.7296 64.4462 58.7102 178.8418 -60.9824 -57.6418 62.4898 -177.3344 55.5065 175.1527 -65.4497 179.9449 -60.4089 58.9887 -63.3256 56.3206 175.7182 179.796 0.2759 0.4046 -179.1155 -0.9909 -117.7811 121.9148 177.0659 60.2757 -60.0284 0.1681 -179.9332 179.979 -0.1222 179.9523 0.0536 -0.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0607583465 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.415031 0.000000 11.576970 5.803828 0.000000 9.814969 5.319230 2.217279 0.000000 7.908038 4.315871 4.401381 3.076932 0.000000 6.000087 3.353690 5.608880 3.977003 2.287579 0.000000 9.506654 2.315370 4.011657 4.322266 4.488610 4.417640 0.000000 10.273770 3.475731 2.680992 3.401513 4.234616 4.689642 1.360799 0.000000 5.602165 2.926005 6.136689 4.613768 3.618680 1.447214 4.279725 4.819532 0.000000 6.665832 3.346173 5.654774 4.207633 4.301147 2.552738 4.047380 4.447052 1.505746 0.000000 5.391006 4.245081 6.828479 5.080679 4.654367 2.538208 5.389788 5.813439 1.508450 1.506336 0.000000 5.219020 4.592667 6.727345 4.929087 2.785962 1.474741 5.838647 6.075816 2.483117 3.709258 3.111903 0.000000 7.282187 3.247746 4.466218 3.098218 1.246877 1.360231 3.685075 3.701053 2.475080 3.155601 3.640240 2.453945 0.000000 4.043166 4.721006 7.966788 6.318466 3.940564 2.476460 6.439017 6.937491 2.972892 4.422794 3.645869 1.518051 3.516987 0.000000 4.573663 4.634737 8.291988 6.921421 4.194330 3.214411 6.458398 7.056637 3.780574 5.283308 4.767544 2.568810 3.890281 1.411273 0.000000 8.181233 2.461830 3.701011 2.967134 2.345937 2.446837 2.227915 2.290253 2.882867 3.079716 4.094555 3.802911 1.479837 4.671366 4.886183 0.000000 6.096925 4.428289 7.541788 6.456314 3.503250 3.370200 5.909978 6.386730 4.257852 5.660422 5.500947 3.052098 3.479407 2.577438 1.524198 4.368290 0.000000 2.732829 5.488428 9.009322 7.242983 5.188697 3.407448 7.347295 7.927932 3.418633 4.718904 3.587707 2.496541 4.647522 1.401535 2.435671 5.712723 3.853705 0.000000 9.551726 3.492549 2.352450 2.335262 2.984648 3.693310 2.130826 1.329707 4.121598 3.926948 5.120604 4.991271 2.573141 6.007760 6.229579 1.417451 5.566122 7.057119 0.000000 4.025868 5.339287 9.580745 8.265749 5.576938 4.458307 7.384727 8.139464 4.728806 6.216467 5.598529 3.830907 5.206234 2.413397 1.403067 6.061775 2.524807 2.772107 7.434267 0.000000 8.219583 1.327169 4.477644 4.144125 3.598045 3.182772 1.346219 2.228591 3.084836 3.208126 4.358354 4.575205 2.621187 5.098951 5.145192 1.383039 4.711982 6.015625 2.177863 6.095108 0.000000 1.769579 6.089324 10.193556 8.528339 6.343457 4.599477 8.162735 8.892631 4.456022 5.757208 4.659705 3.785967 5.784193 2.418945 2.804116 6.735176 4.327388 1.390022 8.127408 2.390942 6.836695 0.000000 6.772757 3.463683 7.265903 6.547394 3.908666 3.732793 4.989760 5.668176 4.314971 5.578454 5.741991 3.977012 3.618825 3.552669 2.521030 3.975718 1.539337 4.716475 5.132732 3.151892 3.912217 5.060683 0.000000 6.813292 5.841863 8.558490 7.571191 4.508020 4.795316 7.198676 7.594036 5.768410 7.173060 6.948625 4.243892 4.789924 3.697217 2.540231 5.699853 1.538264 4.839520 6.764108 3.045471 6.089764 5.097063 2.535305 0.000000 2.737988 6.035887 10.469582 9.000902 6.527591 5.049030 8.194163 9.003942 5.036020 6.443932 5.577757 4.329915 6.037829 2.813833 2.450067 6.904208 3.827530 2.423150 8.311873 1.393539 6.887273 1.391524 4.427765 4.366920 0.000000 10.310747 4.923201 1.367581 1.381600 3.045568 4.315646 3.572433 2.470140 4.995064 4.739369 5.782140 5.385747 3.136310 6.627310 6.962956 2.586422 6.246515 7.701762 1.495535 8.274907 3.636618 8.891553 6.091132 7.292448 9.164751 0.000000 10.238413 2.898958 5.085023 5.680125 5.897858 5.669949 1.455572 2.457927 5.313006 5.006461 6.359098 7.078859 5.065965 7.499774 7.410205 3.646643 6.898964 8.314755 3.526155 8.157430 2.514807 8.976981 5.763948 8.148660 8.916544 4.891252 0.000000 5.233701 2.451944 6.796021 5.491013 4.209833 2.137380 4.309284 5.114906 1.085287 2.225441 2.216560 2.988052 3.061125 2.948719 3.464534 3.280502 4.034233 3.315727 4.605959 4.173066 3.074607 4.062729 3.857691 5.552053 4.455044 5.678280 5.132439 0.000000 7.516787 3.814458 4.768593 3.238752 3.957445 2.727623 3.927512 3.987267 2.218947 1.085400 2.225604 3.926861 2.964840 4.937306 5.810603 2.824083 5.993602 5.386370 3.350576 6.889904 3.280948 6.543840 5.968688 7.455663 7.230840 3.916521 5.034650 3.105927 0.000000 7.042603 3.175298 6.008474 4.880529 5.134473 3.437198 3.852697 4.454914 2.221171 1.085484 2.248771 4.641161 3.932775 5.154786 5.880668 3.512371 6.256459 5.367636 4.255826 6.669923 3.217521 6.236039 5.941249 7.792712 6.848109 5.250993 4.529149 2.501286 1.830165 0.000000 4.830441 4.659337 7.818046 6.137757 5.635419 3.417464 6.037865 6.616096 2.221812 2.246419 1.085257 3.817780 4.591471 3.981573 5.070325 4.975616 6.006681 3.571103 6.045191 5.656163 5.019397 4.398394 6.199158 7.435584 5.393316 6.804902 6.836524 2.484221 3.129592 2.571576 0.000000 5.569666 5.094665 6.864991 4.898444 4.584523 2.716516 6.043931 6.264542 2.229285 2.223192 1.085320 2.954378 3.786876 3.749200 5.028058 4.487697 5.755241 3.670611 5.406456 5.956830 5.028756 4.890039 6.233563 7.107781 5.924985 5.798853 7.137278 3.102446 2.502767 3.126631 1.829983 0.000000 6.010700 5.110710 6.533458 4.792804 2.294361 2.082006 6.110558 6.178527 3.382319 4.512404 4.089013 1.088495 2.487572 2.173309 2.828646 3.956418 2.873777 3.308710 4.993721 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0.3105908 0.0979100 0.0946937 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= 742 742 742 742 742 MxSgAt= 48 MxSgA2= 48. 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= 728 RedAO= T EigKep= 1.23D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 9.92D-07 NBFU= 724 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= 742 741 742 742 742 MxSgAt= 48 MxSgA2= 48. 1 7.87598643e-01 -8.90979007e-03 2.73751149e+00 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 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000063194 -0.000100791 0.000050336 -0.002977680 0.000073118 -0.001542890 -0.002990800 -0.001481902 -0.002067123 -0.001951062 -0.003136126 -0.003437348 -0.000082452 -0.001794566 0.003198545 -0.003314406 0.002961117 -0.000626244 0.000522566 -0.000010588 -0.001819326 0.005916258 -0.000059401 -0.000307704 -0.000189854 -0.001053895 0.001013854 -0.001304405 -0.000161170 0.000999179 0.001134527 -0.000762535 -0.000673013 0.000596859 0.000195964 -0.001720840 0.003258120 -0.000711386 -0.001424852 0.000830517 0.000755658 0.001153460 0.000608405 -0.001109494 -0.000184358 -0.001022804 0.000158748 0.000859142 -0.000387406 -0.000328231 -0.000339652 0.001117052 0.000630581 0.000512143 -0.000373698 -0.000452290 0.001677292 -0.000157849 -0.000330004 -0.000192917 -0.001342196 0.000438486 0.000418953 -0.002159311 0.001865123 -0.000522253 -0.000308388 0.000256529 0.000973473 0.000408083 0.000754927 -0.000171633 -0.000627408 -0.000912856 -0.000643480 0.004499240 0.006878481 0.004256283 -0.000770775 0.000031052 0.002066109 -0.000372810 -0.000486568 -0.001416818 0.001355506 -0.000445486 0.001044061 0.000461239 0.000368053 -0.001266066 -0.001038904 0.000875786 -0.000616127 -0.000143222 0.000485913 0.001397156 0.001245996 -0.000674483 0.000814151 -0.000423522 0.000948445 0.000699020 0.001457491 0.000212557 0.000738165 0.000095685 0.000973940 0.000550989 0.000024948 -0.001102627 -0.000460786 0.000611016 -0.000584192 -0.000121994 0.000671178 0.000761300 -0.000817901 -0.000378653 -0.000215973 -0.000713696 -0.000464444 -0.000032302 0.000612613 0.000424937 -0.000683059 0.000065731 -0.000601655 -0.000480602 -0.000436818 -0.000901051 -0.000127720 -0.000572874 -0.001461316 -0.002273168 0.000000653 -0.000953262 0.000028511 -0.000264536 0.000605267 -0.000719183 -0.000457343 0.000791247 0.000576308 -0.000282712 0.006878481 0.001449854 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1736.28211138300 -1736.28211623708 -0.000004854078 -1736.28211622125 0.000000015833 -1736.28211629140 -0.000000070154 -1736.28211629380 -0.000000002402 -1736.28211629519 -0.000000001381 -1736.28211629543 -0.000000000248 -1736.28211629507 0.000000000365 -1736.28211630 8 1.730129752936e+03 -9.661175412470e+03 3.403217214176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829994801 LenY= 2829424021 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) PT333571.400S Wed Nov 2 22:47:59 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.377956 -0.093185 -0.163039 -0.140734 -0.371266 0.397849 0.164297 -0.246042 -0.278061 -0.345126 -0.522017 -0.799708 -0.539599 0.497679 0.683046 1.549360 0.277837 -0.524215 -0.571159 -0.563229 -0.633931 0.498281 -0.719727 -0.596702 -0.783821 -0.133213 -0.268556 0.230913 0.208246 0.193975 0.190021 0.196310 0.214874 0.193274 0.134270 0.173661 0.171812 0.156731 0.128907 0.158651 0.155788 0.153851 0.154973 0.180829 0.251610 0.191767 0.204082 0.202482 -0.00000 -101.55684 -24.73418 -24.70065 -24.69602 -19.10442 -14.41803 -14.36100 -14.35859 -10.34779 -10.31647 -10.29726 -10.23683 -10.22975 -10.21396 -10.21233 -10.20835 -10.20348 -10.19187 -10.18644 -10.18495 -10.18419 -10.17867 -10.17482 -10.17372 -10.17323 -10.15144 -10.15111 -9.47143 -7.23579 -7.22639 -7.22608 -1.28097 -1.26359 -1.20701 -1.08377 -1.05381 -0.95720 -0.89525 -0.87754 -0.85502 -0.84607 -0.82328 -0.79498 -0.77890 -0.75933 -0.73109 -0.71780 -0.69353 -0.67909 -0.65408 -0.64375 -0.62617 -0.62409 -0.60953 -0.60370 -0.58902 -0.56910 -0.56038 -0.55868 -0.54385 -0.54178 -0.52930 -0.51390 -0.50634 -0.50197 -0.49173 -0.48949 -0.47681 -0.47218 -0.45985 -0.45770 -0.44457 -0.44074 -0.43922 -0.43719 -0.42956 -0.42487 -0.42108 -0.41742 -0.41429 -0.41395 -0.40680 -0.39689 -0.39439 -0.39056 -0.38218 -0.37875 -0.37059 -0.36665 -0.36454 -0.34387 -0.32942 -0.32687 -0.32627 -0.32467 -0.32046 -0.31905 -0.30964 -0.28996 -0.27859 -0.26609 -0.26434 -0.25868 -0.24396 -0.03629 -0.02254 -0.02149 -0.01569 0.00341 0.00730 0.00951 0.01426 0.01661 0.02410 0.03041 0.03359 0.03537 0.03692 0.04333 0.04728 0.05156 0.05388 0.05765 0.06040 0.06324 0.06532 0.06798 0.07194 0.07508 0.07683 0.07831 0.08202 0.08681 0.08754 0.09235 0.09642 0.09834 0.10228 0.10471 0.10712 0.10721 0.10975 0.11749 0.11963 0.12223 0.12352 0.12752 0.13179 0.13322 0.13484 0.13718 0.13821 0.14727 0.14946 0.15145 0.15271 0.15615 0.15961 0.16076 0.16527 0.16606 0.16805 0.17007 0.17164 0.17420 0.17521 0.17974 0.18343 0.18665 0.18904 0.19218 0.19339 0.19615 0.19898 0.20076 0.20320 0.20501 0.20738 0.21088 0.21290 0.21625 0.21941 0.22130 0.22503 0.22531 0.22760 0.23193 0.23601 0.23802 0.23952 0.24181 0.24562 0.24742 0.24867 0.24955 0.25269 0.25517 0.26109 0.26327 0.26761 0.26806 0.27031 0.27121 0.27363 0.27528 0.27997 0.28308 0.28730 0.28843 0.28907 0.29358 0.29431 0.29603 0.29894 0.30418 0.30670 0.30881 0.31278 0.31428 0.31485 0.32201 0.32350 0.32460 0.33078 0.33208 0.33582 0.33681 0.33895 0.34512 0.34902 0.35216 0.35793 0.36105 0.36396 0.36759 0.36986 0.37269 0.37859 0.38011 0.38624 0.38803 0.39494 0.40056 0.40358 0.40634 0.41147 0.41673 0.42020 0.42540 0.43106 0.44115 0.44247 0.44565 0.44956 0.45593 0.45981 0.46358 0.47120 0.47528 0.48046 0.48462 0.48830 0.49214 0.50038 0.51055 0.51091 0.51521 0.52287 0.53169 0.53916 0.54306 0.54826 0.55055 0.55944 0.56300 0.56458 0.56862 0.57675 0.58003 0.58321 0.58654 0.59226 0.60077 0.60536 0.60815 0.61084 0.61507 0.62855 0.63152 0.63708 0.64070 0.64643 0.65523 0.66014 0.66488 0.66763 0.67240 0.67281 0.68066 0.68309 0.69131 0.69187 0.69399 0.70505 0.70669 0.70883 0.71282 0.71415 0.71616 0.72121 0.72381 0.72583 0.73186 0.73282 0.74036 0.74573 0.75224 0.75504 0.75923 0.76270 0.76885 0.77196 0.77489 0.78230 0.78716 0.79196 0.79883 0.80480 0.81359 0.83041 0.83934 0.84370 0.84617 0.85377 0.85755 0.86248 0.86738 0.86922 0.87211 0.88224 0.88312 0.89105 0.89656 0.89863 0.90440 0.90705 0.91607 0.92546 0.93170 0.93891 0.94660 0.95215 0.96035 0.97350 0.98150 0.98569 0.99172 0.99770 1.00462 1.00994 1.02578 1.03087 1.04426 1.04717 1.05879 1.06424 1.07095 1.08241 1.09296 1.10501 1.11251 1.11404 1.12056 1.13402 1.14058 1.15200 1.16088 1.16521 1.17083 1.19256 1.19624 1.20369 1.21615 1.22597 1.23964 1.24045 1.24566 1.25248 1.27152 1.28462 1.29254 1.30199 1.31366 1.32031 1.32538 1.32740 1.34213 1.34619 1.35190 1.35882 1.37094 1.38598 1.40076 1.41641 1.42732 1.43476 1.43866 1.44480 1.45601 1.46254 1.46561 1.47244 1.48017 1.49110 1.49456 1.49800 1.50989 1.51479 1.51903 1.52459 1.52906 1.53555 1.54040 1.54127 1.54756 1.55075 1.55575 1.55665 1.56920 1.57361 1.57716 1.58500 1.59125 1.59637 1.59880 1.60579 1.61547 1.61855 1.62755 1.63328 1.63984 1.64518 1.65544 1.66215 1.66444 1.67243 1.68128 1.68450 1.69401 1.69701 1.70206 1.70480 1.71635 1.72381 1.72905 1.74074 1.74649 1.75668 1.76101 1.76894 1.77971 1.78252 1.79524 1.80078 1.81069 1.81770 1.82486 1.82976 1.83857 1.84717 1.85459 1.85782 1.87647 1.88309 1.88600 1.90027 1.91103 1.91656 1.92456 1.92799 1.93054 1.94341 1.94565 1.95315 1.96424 1.97388 1.98256 1.99189 2.00005 2.00839 2.01584 2.02386 2.03146 2.03447 2.04448 2.05239 2.06529 2.07057 2.07468 2.07998 2.08994 2.09512 2.10634 2.11728 2.12199 2.12846 2.15072 2.16196 2.17079 2.18333 2.19088 2.20286 2.20566 2.22063 2.22536 2.23343 2.24525 2.25326 2.26235 2.27673 2.28813 2.28951 2.31629 2.31822 2.32775 2.35316 2.37199 2.38039 2.39435 2.40041 2.40784 2.41920 2.43048 2.44652 2.45293 2.46799 2.47437 2.47709 2.49757 2.50148 2.51253 2.51830 2.52297 2.53012 2.54077 2.54765 2.55985 2.56517 2.57133 2.58187 2.58551 2.59968 2.60547 2.60863 2.63458 2.63790 2.64386 2.66514 2.66688 2.67973 2.69182 2.69615 2.70672 2.71158 2.72046 2.72591 2.73068 2.73686 2.74264 2.74952 2.75483 2.77013 2.78003 2.78490 2.79271 2.81380 2.82440 2.83060 2.83469 2.85407 2.85983 2.87031 2.87956 2.89330 2.89635 2.91208 2.91607 2.92941 2.93389 2.93819 2.94668 2.96704 2.97131 2.97443 2.98347 2.99239 3.00393 3.00770 3.01915 3.03254 3.03554 3.04325 3.06434 3.06959 3.08333 3.10534 3.12039 3.15171 3.15476 3.18231 3.19911 3.20615 3.21957 3.23969 3.25600 3.33542 3.33729 3.35293 3.38555 3.38776 3.40320 3.43697 3.45228 3.47610 3.50436 3.53419 3.56247 3.58247 3.59604 3.61545 3.65608 3.68456 3.68681 3.71460 3.74838 3.75787 3.76976 3.77317 3.78275 3.79157 3.80165 3.80736 3.81166 3.81840 3.82039 3.83170 3.84720 3.85765 3.86589 3.87009 3.88051 3.89346 3.90532 3.97652 3.97909 4.03236 4.03827 4.05062 4.05843 4.10650 4.11686 4.12221 4.13752 4.17346 4.19041 4.27703 4.30330 4.31857 4.34563 4.36018 4.42471 4.45300 4.55925 4.79071 4.85497 4.86858 4.90151 4.90948 5.03430 5.07884 5.16922 5.30005 5.43225 5.81271 6.32926 6.37432 6.38151 6.39995 6.42610 6.52790 6.57125 6.72211 6.83511 9.78399 23.57703 23.64689 23.73096 23.86297 23.86763 23.90678 23.91194 23.92839 23.93272 23.93474 23.93934 23.98698 23.99562 24.00652 24.02252 24.07412 24.09379 24.10417 24.17162 25.85153 26.15266 26.64179 35.51760 35.57626 35.59415 50.04852 66.77580 66.80711 66.81680 215.77756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.372208 -0.089879 -0.165517 -0.150742 -0.400062 0.408777 0.182668 -0.273956 -0.293949 -0.354188 -0.513233 -0.588425 -0.310674 0.337226 0.615716 1.061302 0.243789 -0.474348 -0.227719 -0.585401 -0.551301 0.421581 -0.693720 -0.600271 -0.704412 -0.241332 -0.268916 0.230061 0.210620 0.195366 0.190112 0.197463 0.213763 0.190515 0.134418 0.172934 0.170616 0.157194 0.123004 0.158990 0.155697 0.153893 0.154801 0.179656 0.254631 0.194113 0.206653 0.200276 -0.00000 9.34807946e-01 -1.04075146e-01 2.82651612e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3760 -0.2645 7.1843 7.5716 -203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230 -30.1172 13.1193 16.9979 5.5514 -22.0643 2.7230 3.3256 -9.5879 62.9830 -18.8023 60.3236 104.3326 -56.6910 -12.8196 9.2130 28.8444 -12242.6668 -2699.5581 -1731.6696 160.3388 -150.6571 -17.4441 22.0911 -189.9354 -5.1979 -2211.2557 -1897.9916 -744.5279 -4.9743 20.4254 -12.0927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Optimization isoflucypram CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 22 23 23 23 24 24 24 25 26 27 27 27 22 21 26 26 13 9 12 13 8 21 27 19 10 11 28 11 29 30 31 32 14 33 34 16 15 18 17 20 19 21 23 24 35 22 36 26 25 37 25 38 39 40 41 42 43 44 45 46 47 48 1.7707 1.3236 1.3732 1.3898 1.2453 1.449 1.4781 1.3552 1.3552 1.3437 1.4582 1.3271 1.5045 1.507 1.0832 1.5071 1.0828 1.0833 1.083 1.0831 1.5172 1.0864 1.0907 1.4812 1.4087 1.3999 1.5223 1.4012 1.4182 1.3825 1.5387 1.5373 1.0896 1.3868 1.083 1.4949 1.3919 1.0836 1.3889 1.0941 1.0915 1.0945 1.0937 1.094 1.0936 1.0828 1.0881 1.088 1.0904 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 9 9 12 8 8 21 7 6 6 6 10 11 9 9 11 11 29 9 9 10 10 31 6 6 6 14 14 33 5 5 6 12 12 15 14 14 17 13 13 19 15 15 15 23 23 24 14 14 22 8 8 16 15 15 25 2 2 7 1 1 18 17 17 17 38 38 39 17 17 17 41 41 42 20 20 22 3 3 3 4 4 19 7 7 7 46 46 47 6 6 6 7 7 7 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 12 13 13 21 27 27 19 10 11 28 28 28 29 30 29 30 30 31 32 31 32 32 14 33 34 33 34 34 6 16 16 15 18 18 17 20 20 19 21 21 23 24 35 24 35 35 22 36 36 16 26 26 25 37 37 7 16 16 18 25 25 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 4 19 45 19 45 45 46 47 48 47 48 48 115.9339 123.9569 119.9799 110.6147 121.4777 127.8181 105.203 120.4824 118.5544 113.9107 117.3021 116.2271 117.2569 116.9108 117.2785 119.3662 115.0084 116.8635 117.4754 119.282 117.1 115.1393 111.7926 108.022 108.3638 111.543 109.4523 107.522 122.6208 117.9482 119.4213 122.4409 117.5438 119.9955 122.5334 118.1099 119.3406 125.2414 132.6519 101.9876 110.6191 112.3752 108.4864 110.9615 107.3902 106.7767 120.0488 119.7888 120.1596 112.6053 121.2777 126.0924 122.275 119.5051 118.2197 119.745 130.6484 109.5852 119.2253 119.4992 121.2738 110.3789 111.2045 110.7042 108.2254 108.1341 108.0883 111.1908 109.8587 111.7705 108.1181 108.1393 107.6233 118.2926 120.8133 120.894 106.2506 110.7909 108.547 109.3647 107.3738 114.1636 108.6004 109.9149 108.8244 109.7997 109.5671 110.1062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 12 13 13 13 9 9 9 13 13 13 9 9 12 12 21 27 8 8 27 27 8 8 8 21 21 21 7 7 6 6 28 28 6 6 28 28 29 29 30 30 6 6 33 33 34 34 5 5 6 6 12 12 18 18 12 12 15 15 14 14 14 20 20 20 14 14 17 17 13 13 21 21 13 13 19 19 15 15 15 24 24 24 35 35 35 15 15 15 23 23 23 35 35 35 14 14 36 36 8 8 8 16 16 16 15 15 37 37 1 1 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 8 8 21 21 21 21 27 27 27 27 27 27 19 19 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 26 26 26 26 26 26 25 25 25 25 25 25 25 25 10 11 28 10 11 28 14 33 34 14 33 34 5 16 5 16 19 19 2 16 2 16 46 47 48 46 47 48 16 26 29 30 29 30 31 32 31 32 31 32 31 32 15 18 15 18 15 18 19 21 19 21 17 20 17 20 22 36 22 36 23 24 35 23 24 35 25 37 25 37 8 26 8 26 2 7 2 7 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 25 1 25 3 4 45 3 4 45 22 44 22 44 20 44 20 44 -129.4695 -59.2862 83.0521 54.6774 124.8606 -92.8011 -54.4502 -177.5395 66.255 121.5792 -1.5101 -117.7157 -173.6764 5.1648 10.6292 -170.5296 -0.3838 176.4321 178.4803 -0.0108 1.9181 -176.573 167.9275 -71.9361 48.7139 -15.8458 104.2905 -135.0594 0.6411 178.9403 0.1714 -142.4647 146.592 3.9559 139.4477 -3.6975 -2.0413 -145.1865 -146.8043 -0.2843 -0.0905 146.4295 -73.8083 104.5706 47.26 -134.3611 166.1224 -15.4987 36.4107 -138.8745 -142.4844 42.2305 -0.8755 177.655 -179.2158 -0.6853 -178.0731 1.3205 0.3472 179.7408 106.6989 -128.6739 -10.8498 -71.8143 52.813 170.637 0.4325 -179.3761 179.0113 -0.7973 -177.0926 4.7064 -0.6358 -178.8369 -1.8382 176.4351 -177.903 0.3703 -175.8612 -55.7296 64.4462 58.7102 178.8418 -60.9824 -57.6418 62.4898 -177.3344 55.5065 175.1527 -65.4497 179.9449 -60.4089 58.9887 -63.3256 56.3206 175.7182 179.796 0.2759 0.4046 -179.1155 -0.9909 -117.7811 121.9148 177.0659 60.2757 -60.0284 0.1681 -179.9332 179.979 -0.1222 179.9523 0.0536 -0.5289 179.5723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00187 0.00251 0.00265 0.00386 0.00405 0.00490 0.00645 0.00791 0.00842 0.00982 0.01247 0.01319 0.01691 0.01709 0.01722 0.01824 0.01939 0.02046 0.02157 0.02536 0.02588 0.02662 0.02689 0.02749 0.02865 0.03244 0.03433 0.03594 0.04338 0.04365 0.04478 0.04509 0.04542 0.04666 0.04734 0.04800 0.05059 0.05091 0.05482 0.05724 0.05862 0.05879 0.05944 0.06550 0.07194 0.07506 0.07787 0.08759 0.09213 0.11311 0.11834 0.12087 0.12150 0.12314 0.12517 0.13103 0.13146 0.13510 0.13620 0.14481 0.14893 0.14991 0.15137 0.15598 0.15717 0.16732 0.17014 0.17389 0.17850 0.18052 0.18736 0.18816 0.19101 0.19208 0.19765 0.19905 0.20789 0.21084 0.21537 0.22659 0.23321 0.23596 0.24210 0.24618 0.24905 0.25632 0.26265 0.26642 0.27191 0.27416 0.27791 0.28006 0.29280 0.30285 0.31391 0.31611 0.32885 0.32982 0.33098 0.33141 0.33274 0.33669 0.33735 0.34058 0.34157 0.34289 0.34560 0.34768 0.34794 0.35052 0.35217 0.35369 0.35512 0.35713 0.35753 0.35791 0.35842 0.35982 0.36139 0.36491 0.37426 0.38481 0.38957 0.40189 0.40364 0.41685 0.42155 0.45763 0.46310 0.46797 0.47697 0.48587 0.49921 0.55989 0.64136 0.66004 0.70679 Angle between quadratic step and forces= 74.52 degrees. 1 2 0.00042664 0.00000009 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.34616 2.50116 2.59505 2.62637 2.35330 2.73814 2.79312 2.56096 2.56100 2.53931 2.75565 2.50781 2.84308 2.84784 2.04691 2.84805 2.04622 2.04723 2.04654 2.04677 2.86707 2.05307 2.06108 2.79904 2.66202 2.64539 2.87681 2.64788 2.68002 2.61255 2.90770 2.90506 2.05904 2.62076 2.04657 2.82494 2.63027 2.04778 2.62459 2.06752 2.06261 2.06835 2.06681 2.06736 2.06666 2.04611 2.05615 2.05597 2.06054 2.05753 2.02343 2.16346 2.09404 1.93059 2.12019 2.23085 1.83614 2.10281 2.06916 1.98812 2.04731 2.02854 2.04652 2.04048 2.04690 2.08333 2.00728 2.03965 2.05033 2.08186 2.04378 2.00956 1.95115 1.88534 1.89130 1.94679 1.91030 1.87661 2.14014 2.05858 2.08429 2.13700 2.05153 2.09432 2.13861 2.06141 2.08289 2.18587 2.31521 1.78002 1.93067 1.96132 1.89344 1.93664 1.87431 1.86360 2.09525 2.09071 2.09718 1.96533 2.11669 2.20073 2.13410 2.08576 2.06332 2.08994 2.28024 1.91262 2.08087 2.08565 2.11663 1.92647 1.94089 1.93215 1.88889 1.88730 1.88650 1.94065 1.91740 1.95076 1.88702 1.88739 1.87838 2.06460 2.10859 2.11000 1.85442 1.93367 1.89450 1.90877 1.87403 1.99253 1.89543 1.91838 1.89934 1.91637 1.91231 1.92172 -2.25967 -1.03474 1.44953 0.95430 2.17923 -1.61968 -0.95033 -3.09865 1.15637 2.12196 -0.02636 -2.05453 -3.03122 0.09014 0.18552 -2.97630 -0.00670 3.07932 3.11507 -0.00019 0.03348 -3.08178 2.93089 -1.25552 0.85022 -0.27656 1.82021 -2.35723 0.01119 3.12310 0.00299 -2.48648 2.55851 0.06904 2.43382 -0.06453 -0.03563 -2.53398 -2.56222 -0.00496 -0.00158 2.55568 -1.28820 1.82510 0.82484 -2.34504 2.89938 -0.27050 0.63549 -2.42382 -2.48682 0.73706 -0.01528 3.10066 -3.12791 -0.01196 -3.10796 0.02305 0.00606 3.13707 1.86225 -2.24578 -0.18937 -1.25340 0.92176 2.97818 0.00755 -3.13070 3.12434 -0.01391 -3.09085 0.08214 -0.01110 -3.12129 -0.03208 3.07937 -3.10499 0.00646 -3.06936 -0.97266 1.12480 1.02469 3.12138 -1.06434 -1.00604 1.09065 -3.09507 0.96877 3.05699 -1.14231 3.14063 -1.05433 1.02955 -1.10524 0.98298 3.06686 3.13803 0.00482 0.00706 -3.12615 -0.01729 -2.05567 2.12781 3.09038 1.05201 -1.04769 0.00293 -3.14043 3.14123 -0.00213 3.14076 0.00094 -0.00923 3.13413 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 0.00001 -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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1.89345 1.93664 1.87431 1.86360 2.09525 2.09071 2.09718 1.96534 2.11675 2.20066 2.13410 2.08575 2.06333 2.08994 2.28025 1.91262 2.08088 2.08564 2.11663 1.92648 1.94089 1.93215 1.88889 1.88729 1.88649 1.94064 1.91739 1.95078 1.88702 1.88738 1.87838 2.06459 2.10861 2.10998 1.85444 1.93368 1.89451 1.90875 1.87402 1.99253 1.89545 1.91838 1.89933 1.91637 1.91230 1.92172 -2.25969 -1.03485 1.44946 0.95448 2.17932 -1.61955 -0.95050 -3.09886 1.15619 2.12159 -0.02676 -2.05490 -3.03127 0.09006 0.18568 -2.97618 -0.00662 3.07889 3.11505 -0.00032 0.03400 -3.08137 2.93051 -1.25588 0.84986 -0.27753 1.81926 -2.35819 0.01119 3.12285 0.00289 -2.48657 2.55842 0.06895 2.43400 -0.06436 -0.03546 -2.53382 -2.56229 -0.00500 -0.00164 2.55565 -1.28830 1.82499 0.82475 -2.34514 2.89932 -0.27057 0.63567 -2.42354 -2.48660 0.73738 -0.01527 3.10068 -3.12789 -0.01194 -3.10797 0.02307 0.00605 3.13708 1.86240 -2.24563 -0.18921 -1.25325 0.92191 2.97832 0.00753 -3.13070 3.12433 -0.01391 -3.09085 0.08241 -0.01117 -3.12110 -0.03216 3.07942 -3.10500 0.00658 -3.06937 -0.97267 1.12479 1.02468 3.12137 -1.06435 -1.00605 1.09065 -3.09507 0.96880 3.05701 -1.14229 3.14066 -1.05431 1.02957 -1.10522 0.98300 3.06689 3.13804 0.00481 0.00704 -3.12618 -0.01661 -2.05499 2.12852 3.09078 1.05240 -1.04728 0.00293 -3.14043 3.14121 -0.00215 3.14076 0.00094 -0.00922 3.13414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002151 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.322692e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 728 A 728 1157 755 104 104 2791.5936586269 48 48 48 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 -0.0606565193 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.503620 0.000000 11.648045 5.808661 0.000000 9.958509 5.394301 2.210331 0.000000 7.914457 4.320029 4.381672 3.197905 0.000000 6.002252 3.359229 5.668170 4.140742 2.281865 0.000000 9.567199 2.307000 4.007858 4.329513 4.483743 4.421838 0.000000 10.312153 3.461526 2.675606 3.374393 4.218425 4.691132 1.355222 0.000000 5.583420 2.910625 6.250447 4.793232 3.618361 1.448960 4.291032 4.841557 0.000000 6.605709 3.275670 5.846927 4.408795 4.327100 2.564108 4.038036 4.479477 1.504494 0.000000 5.309815 4.210825 6.990614 5.272170 4.662523 2.541272 5.389292 5.835597 1.507013 1.507121 0.000000 5.215520 4.622082 6.768249 5.085940 2.783055 1.478054 5.852035 6.077899 2.481402 3.716205 3.106426 0.000000 7.291268 3.249545 4.494116 3.242597 1.245310 1.355202 3.686231 3.697255 2.475825 3.174111 3.644149 2.454192 0.000000 4.039519 4.785920 8.014740 6.483324 3.957468 2.480229 6.484069 6.966347 2.950174 4.396343 3.595727 1.517187 3.533388 0.000000 4.569331 4.719407 8.332926 7.098009 4.230770 3.216864 6.529218 7.109162 3.746568 5.250457 4.707922 2.564992 3.921101 1.408681 0.000000 8.213028 2.459076 3.720230 3.055016 2.339591 2.450016 2.227650 2.284577 2.895669 3.096538 4.103251 3.810825 1.481188 4.702936 4.937794 0.000000 6.090875 4.491550 7.558728 6.629735 3.548735 3.362727 5.975243 6.437681 4.217042 5.634343 5.450114 3.041311 3.510358 2.570697 1.522340 4.418116 0.000000 2.730703 5.562172 9.069225 7.395869 5.195906 3.412183 7.394394 7.956294 3.403637 4.681899 3.525896 2.495154 4.657643 1.399880 2.432234 5.740923 3.846762 0.000000 9.580744 3.487853 2.361749 2.354590 2.968758 3.700898 2.130970 1.327078 4.152879 3.982723 5.156200 4.994993 2.574768 6.034434 6.277081 1.418203 5.613811 7.080760 0.000000 4.022977 5.441437 9.626549 8.441702 5.613497 4.459618 7.471631 8.204596 4.689515 6.167029 5.520930 3.826160 5.236996 2.409924 1.401196 6.119284 2.524144 2.768859 7.489782 0.000000 8.279967 1.323556 4.485217 4.203033 3.597003 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0.3105908 0.0979100 0.0946937 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= 728 RedAO= T EigKep= 1.23D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 9.92D-07 NBFU= 724 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= 742 741 742 742 742 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28211629492 -1736.28211629 1 1.730129749104e+03 -9.661175417395e+03 3.403217222933e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829994801 LenY= 2829424021 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14872 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= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.45D-14 1.00D-09 XBig12= 2.72D+02 5.85D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.45D-14 1.00D-09 XBig12= 5.31D+01 1.80D+00. 144 vectors produced by pass 2 Test12= 6.45D-14 1.00D-09 XBig12= 6.92D-01 8.83D-02. 144 vectors produced by pass 3 Test12= 6.45D-14 1.00D-09 XBig12= 3.54D-03 3.56D-03. 144 vectors produced by pass 4 Test12= 6.45D-14 1.00D-09 XBig12= 9.43D-06 1.42D-04. 126 vectors produced by pass 5 Test12= 6.45D-14 1.00D-09 XBig12= 1.65D-08 7.33D-06. 49 vectors produced by pass 6 Test12= 6.45D-14 1.00D-09 XBig12= 2.30D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 6.45D-14 1.00D-09 XBig12= 3.10D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.71 Bohr**3. 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0.81359 0.83041 0.83934 0.84370 0.84617 0.85377 0.85755 0.86248 0.86738 0.86922 0.87211 0.88224 0.88312 0.89105 0.89656 0.89863 0.90440 0.90705 0.91607 0.92546 0.93170 0.93891 0.94660 0.95215 0.96035 0.97350 0.98150 0.98569 0.99172 0.99770 1.00462 1.00994 1.02578 1.03087 1.04426 1.04717 1.05879 1.06424 1.07095 1.08241 1.09296 1.10501 1.11251 1.11404 1.12056 1.13402 1.14058 1.15200 1.16088 1.16521 1.17083 1.19256 1.19624 1.20369 1.21615 1.22597 1.23964 1.24045 1.24566 1.25248 1.27152 1.28462 1.29254 1.30199 1.31366 1.32031 1.32538 1.32740 1.34213 1.34619 1.35190 1.35882 1.37094 1.38598 1.40076 1.41641 1.42732 1.43476 1.43866 1.44480 1.45601 1.46254 1.46561 1.47244 1.48017 1.49110 1.49456 1.49800 1.50989 1.51479 1.51903 1.52459 1.52906 1.53555 1.54040 1.54127 1.54756 1.55075 1.55575 1.55665 1.56920 1.57361 1.57716 1.58500 1.59125 1.59637 1.59880 1.60579 1.61547 1.61855 1.62755 1.63328 1.63984 1.64518 1.65544 1.66215 1.66444 1.67243 1.68128 1.68450 1.69401 1.69701 1.70206 1.70480 1.71635 1.72381 1.72905 1.74074 1.74649 1.75668 1.76101 1.76894 1.77971 1.78252 1.79524 1.80078 1.81069 1.81770 1.82486 1.82976 1.83857 1.84717 1.85459 1.85782 1.87647 1.88309 1.88600 1.90027 1.91103 1.91656 1.92456 1.92799 1.93054 1.94341 1.94565 1.95315 1.96424 1.97388 1.98256 1.99189 2.00005 2.00839 2.01584 2.02386 2.03146 2.03447 2.04448 2.05239 2.06529 2.07057 2.07468 2.07998 2.08994 2.09512 2.10634 2.11728 2.12199 2.12846 2.15072 2.16196 2.17079 2.18333 2.19088 2.20286 2.20566 2.22063 2.22536 2.23343 2.24525 2.25326 2.26235 2.27673 2.28813 2.28951 2.31629 2.31822 2.32775 2.35316 2.37199 2.38039 2.39435 2.40041 2.40784 2.41920 2.43048 2.44652 2.45293 2.46799 2.47437 2.47709 2.49757 2.50148 2.51253 2.51830 2.52297 2.53012 2.54077 2.54765 2.55985 2.56517 2.57133 2.58187 2.58551 2.59968 2.60547 2.60863 2.63458 2.63790 2.64386 2.66514 2.66688 2.67973 2.69182 2.69615 2.70672 2.71158 2.72046 2.72591 2.73068 2.73686 2.74264 2.74952 2.75483 2.77013 2.78003 2.78490 2.79271 2.81380 2.82440 2.83060 2.83469 2.85407 2.85983 2.87031 2.87956 2.89330 2.89635 2.91208 2.91607 2.92941 2.93389 2.93819 2.94668 2.96704 2.97131 2.97443 2.98347 2.99239 3.00393 3.00770 3.01915 3.03254 3.03554 3.04325 3.06434 3.06959 3.08333 3.10534 3.12039 3.15171 3.15476 3.18231 3.19911 3.20615 3.21957 3.23969 3.25600 3.33542 3.33729 3.35293 3.38555 3.38776 3.40320 3.43697 3.45228 3.47610 3.50436 3.53419 3.56247 3.58247 3.59604 3.61545 3.65608 3.68456 3.68681 3.71460 3.74838 3.75787 3.76976 3.77317 3.78275 3.79157 3.80165 3.80736 3.81166 3.81840 3.82039 3.83170 3.84720 3.85765 3.86589 3.87009 3.88051 3.89346 3.90532 3.97652 3.97909 4.03236 4.03827 4.05062 4.05843 4.10650 4.11686 4.12221 4.13752 4.17346 4.19041 4.27703 4.30330 4.31857 4.34563 4.36018 4.42471 4.45300 4.55925 4.79071 4.85497 4.86858 4.90151 4.90948 5.03430 5.07884 5.16922 5.30005 5.43225 5.81271 6.32927 6.37432 6.38151 6.39995 6.42610 6.52790 6.57125 6.72211 6.83511 9.78399 23.57703 23.64689 23.73096 23.86297 23.86763 23.90678 23.91194 23.92839 23.93272 23.93474 23.93934 23.98698 23.99562 24.00652 24.02252 24.07412 24.09379 24.10417 24.17162 25.85153 26.15266 26.64179 35.51760 35.57626 35.59415 50.04852 66.77580 66.80711 66.81680 215.77756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.372208 -0.089879 -0.165517 -0.150742 -0.400061 0.408777 0.182669 -0.273956 -0.293949 -0.354188 -0.513233 -0.588425 -0.310675 0.337226 0.615716 1.061302 0.243789 -0.474348 -0.227719 -0.585401 -0.551301 0.421581 -0.693721 -0.600271 -0.704412 -0.241332 -0.268916 0.230061 0.210620 0.195366 0.190112 0.197463 0.213763 0.190516 0.134418 0.172934 0.170616 0.157194 0.123004 0.158990 0.155697 0.153893 0.154801 0.179656 0.254631 0.194113 0.206653 0.200276 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C 0.372208 -0.089879 -0.165517 -0.150742 -0.400061 0.408777 0.182669 -0.273956 -0.063888 0.051799 -0.125658 -0.184147 -0.310675 0.337226 0.615716 1.061302 0.378207 -0.301414 -0.227719 -0.414784 -0.551301 0.421581 -0.254532 -0.135880 -0.524756 0.013299 0.332127 -0.00000 9.34806309e-01 -1.04075500e-01 2.82651710e+00 4.14367768e+02 -4.03520354e+01 3.49374104e+02 1.09281136e+01 3.46760625e+00 3.42387811e+02 -6.8874 -4.2824 0.0010 0.0011 0.0015 4.8352 14.4066 19.8233 39.3905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2646 19.6736 39.3869 41.1764 49.5870 51.2380 63.4409 78.4947 85.2677 89.8248 114.2160 127.9920 131.7021 147.4230 164.3341 175.9757 177.9219 203.5505 205.9288 235.5986 250.0651 258.1022 274.4990 283.7792 294.9689 310.9831 330.3827 340.5962 377.1732 393.1423 399.5519 405.2014 430.7346 444.3252 460.1461 486.7657 529.9015 536.5018 553.4048 568.1968 602.5659 635.2940 644.3717 650.9691 667.6745 672.6208 698.0108 736.1603 771.3954 781.6229 786.3312 805.8678 840.0118 844.2000 856.7267 876.2886 898.7312 911.8006 918.6651 938.8630 944.2823 959.4638 972.1445 972.8828 978.7090 1001.4047 1048.9544 1059.3698 1072.4007 1075.3006 1082.0647 1087.4403 1109.1796 1122.9628 1129.6609 1137.3897 1145.7150 1150.8651 1182.1646 1187.4616 1197.4461 1206.0684 1219.2176 1244.7836 1250.1768 1280.2086 1302.1863 1302.3274 1321.4401 1350.0129 1354.0160 1368.1087 1375.8819 1390.9934 1392.8333 1396.0350 1410.9824 1430.4068 1437.5840 1449.2817 1452.6938 1464.3404 1468.3171 1475.6142 1481.1037 1485.5104 1489.5500 1490.3735 1493.4983 1505.5671 1515.2328 1522.7691 1552.9560 1582.9984 1602.7008 1602.9132 1628.5059 3020.4486 3023.9289 3068.2700 3076.5979 3079.5430 3083.2142 3087.2005 3107.7483 3117.6878 3128.0468 3132.2292 3146.1803 3147.0053 3150.0106 3160.1242 3171.9764 3180.9652 3192.2869 3201.4918 3212.6314 3224.8619 7.3612 7.4185 2.4236 4.7510 2.2528 3.8683 3.5214 7.2076 4.0030 2.8425 4.1139 3.6028 8.7099 5.3701 3.6599 3.6154 5.7458 3.9328 4.1578 5.4419 2.3294 1.7446 1.8555 1.6353 5.1632 4.8498 4.7410 4.0889 11.0518 5.7189 3.8397 4.1777 3.9206 3.6504 4.2934 3.9559 3.1301 4.6103 8.9802 3.3091 4.5393 4.4039 4.2769 6.3555 7.0221 8.2205 6.0958 3.8485 2.6971 3.1278 1.7660 7.7033 1.5401 1.8997 1.8386 3.2730 1.8508 2.4661 4.6020 3.9851 1.2260 3.2892 1.4971 6.7742 1.3440 2.9251 4.2477 1.2853 1.7207 2.8705 1.9329 1.3337 2.4161 2.2715 2.4407 1.1677 1.7478 2.0515 1.7773 1.3611 1.9194 1.8943 2.8304 2.5361 2.0201 2.6879 5.0066 1.9141 1.9786 1.3309 1.5442 1.2182 1.2905 1.4472 1.5631 1.3009 1.2374 2.8957 2.0191 2.9100 1.1671 1.6027 1.2101 1.0444 1.0541 1.1817 1.4163 1.0698 1.0720 1.1041 2.1770 9.5683 4.0416 7.9607 7.0539 10.1158 5.9759 1.0355 1.0368 1.0333 1.0963 1.0696 1.1013 1.1023 1.0898 1.0971 1.0510 1.0588 1.0886 1.1060 1.0961 1.0893 1.1055 1.0886 1.0921 1.0951 1.1207 1.1167 0.0009 0.0017 0.0022 0.0047 0.0033 0.0060 0.0084 0.0262 0.0171 0.0135 0.0316 0.0348 0.0890 0.0688 0.0582 0.0660 0.1072 0.0960 0.1039 0.1780 0.0858 0.0685 0.0824 0.0776 0.2647 0.2763 0.3049 0.2795 0.9263 0.5208 0.3612 0.4041 0.4286 0.4246 0.5356 0.5523 0.5178 0.7819 1.6204 0.6295 0.9711 1.0472 1.0463 1.5868 1.8444 2.1912 1.7499 1.2288 0.9456 1.1259 0.6433 2.9475 0.6403 0.7977 0.7951 1.4808 0.8808 1.2080 2.2883 2.0696 0.6441 1.7840 0.8336 3.7777 0.7585 1.7283 2.7537 0.8499 1.1659 1.9555 1.3334 0.9292 1.7513 1.6877 1.8351 0.8900 1.3517 1.6009 1.4634 1.1308 1.6216 1.6235 2.4789 2.3153 1.8602 2.5955 5.0019 1.9127 2.0357 1.4291 1.6680 1.3435 1.4394 1.6498 1.7866 1.4938 1.4514 3.4908 2.4585 3.6012 1.4511 2.0249 1.5371 1.3398 1.3624 1.5364 1.8514 1.4000 1.4088 1.4746 2.9449 13.0723 5.7428 11.7533 10.6754 15.3133 9.3375 5.5661 5.5857 5.7316 6.1141 5.9765 6.1680 6.1897 6.2015 6.2827 6.0591 6.1203 6.3484 6.4538 6.4082 6.4090 6.5537 6.4899 6.5573 6.6134 6.8152 6.8426 0.9901 0.9003 1.3977 2.5096 0.7662 3.2459 0.3609 1.9149 1.2835 0.0313 1.6572 0.4985 4.8031 0.5134 6.0922 0.0014 1.7506 0.4501 4.0558 13.8706 2.3636 1.0313 0.4215 0.9712 4.4858 1.9863 5.8630 5.4469 2.9354 4.3236 3.0596 13.3255 2.7592 12.1532 18.2228 2.2885 10.9781 44.2335 2.2018 24.4524 30.7918 14.4693 7.8594 23.6157 16.6073 0.4852 29.0515 4.3200 18.6515 3.5474 19.0421 71.6018 62.7671 47.4852 26.6427 25.7495 15.7997 24.0636 18.8024 17.2386 2.8574 6.1439 7.6224 337.0039 3.7265 161.9977 132.9538 39.7470 12.9608 121.2053 2.0854 5.0427 15.9696 30.2553 37.1930 20.6267 25.2662 8.0227 3.7733 1.7500 3.8972 15.1172 65.9179 12.4624 8.7297 136.5420 23.2198 7.8485 49.4013 2.0912 113.2004 51.4685 41.3451 21.2816 53.1700 7.3354 8.3439 165.4092 43.3580 298.5475 17.0241 45.9860 46.6088 0.2720 9.6211 11.7455 25.9998 12.7372 4.1791 68.8419 93.6958 117.7697 183.3559 961.2055 120.3903 355.6876 12.7146 41.3591 52.8295 29.2185 45.2445 35.8685 11.3059 58.1364 77.7058 36.8189 24.7211 4.0174 7.5495 8.7026 5.6419 15.4420 1.6334 9.1244 0.8866 3.3067 0.5254 15.4832 -0.05 0.04 0.19 0.12 -0.13 -0.05 -0.02 0.17 0.11 -0.11 0.09 0.02 0.01 -0.04 -0.03 0.02 -0.06 -0.07 0.10 -0.03 0.03 0.07 0.03 0.06 0.01 -0.10 -0.11 -0.00 -0.09 -0.14 -0.02 -0.09 -0.17 0.02 -0.03 -0.05 0.02 -0.05 -0.04 -0.01 0.00 -0.01 -0.05 0.02 -0.03 0.04 -0.04 -0.01 -0.04 0.01 -0.10 -0.01 0.01 0.06 0.03 0.02 0.04 -0.08 0.04 0.02 0.09 -0.07 -0.02 -0.04 0.03 0.10 -0.08 0.08 -0.12 -0.03 -0.00 -0.15 -0.08 0.05 0.08 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Gaussian 16 3-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #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 isoflucypram CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 755 A 728 A 728 1157 755 104 104 2791.5936586269 48 48 48 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 -0.0606565193 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.503620 0.000000 11.648045 5.808661 0.000000 9.958509 5.394301 2.210331 0.000000 7.914457 4.320029 4.381672 3.197905 0.000000 6.002252 3.359229 5.668170 4.140742 2.281865 0.000000 9.567199 2.307000 4.007858 4.329513 4.483743 4.421838 0.000000 10.312153 3.461526 2.675606 3.374393 4.218425 4.691132 1.355222 0.000000 5.583420 2.910625 6.250447 4.793232 3.618361 1.448960 4.291032 4.841557 0.000000 6.605709 3.275670 5.846927 4.408795 4.327100 2.564108 4.038036 4.479477 1.504494 0.000000 5.309815 4.210825 6.990614 5.272170 4.662523 2.541272 5.389292 5.835597 1.507013 1.507121 0.000000 5.215520 4.622082 6.768249 5.085940 2.783055 1.478054 5.852035 6.077899 2.481402 3.716205 3.106426 0.000000 7.291268 3.249545 4.494116 3.242597 1.245310 1.355202 3.686231 3.697255 2.475825 3.174111 3.644149 2.454192 0.000000 4.039519 4.785920 8.014740 6.483324 3.957468 2.480229 6.484069 6.966347 2.950174 4.396343 3.595727 1.517187 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3.597003 3.187232 1.343747 2.219149 3.087611 3.181931 4.347528 4.593051 2.622995 5.147518 5.216354 1.382502 4.774299 6.066088 2.176482 6.178799 0.000000 1.770710 6.179615 10.254274 8.683813 6.356031 4.600840 8.226589 8.934671 4.429984 5.702555 4.578559 3.780979 5.797843 2.413980 2.798650 6.772077 4.320204 1.386849 8.161018 2.387222 6.900896 0.000000 6.763960 3.488967 7.250530 6.672404 3.916113 3.676049 5.033090 5.697694 4.220019 5.491810 5.638983 3.931810 3.604860 3.525579 2.516914 3.989292 1.538688 4.694386 5.153838 3.167762 3.942650 5.051196 0.000000 6.815906 5.888704 8.558490 7.752937 4.570943 4.801133 7.252574 7.637953 5.735210 7.156000 6.911134 4.257451 4.828804 3.708117 2.542153 5.746709 1.537294 4.847963 6.809293 3.036598 6.140605 5.097694 2.534411 0.000000 2.736120 6.138851 10.524558 9.168164 6.553455 5.049459 8.276172 9.062871 4.999144 6.383955 5.489839 4.324281 6.060830 2.808940 2.446125 6.954269 3.824041 2.419126 8.360068 1.391880 6.966355 1.388875 4.435455 4.361544 0.000000 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8.572458 3.123531 9.624000 5.876948 8.220313 9.444643 5.206615 1.090389 5.906766 5.918511 5.542379 7.773539 7.997094 7.885070 8.385960 6.976418 9.367626 8.656724 5.526250 5.158392 6.289715 9.126938 7.994219 8.568411 10.131265 5.735861 1.782221 0.000000 10.998938 3.753823 5.052000 5.778405 6.531237 6.306713 2.082429 2.676258 5.874482 5.270612 6.723630 7.768427 5.705579 8.325554 8.382965 4.249633 7.917462 9.084284 3.885474 9.184604 3.266912 9.819882 6.831406 9.187096 9.878305 5.090227 1.088797 5.838029 5.153805 4.725045 7.212104 7.445989 8.136495 8.302109 7.659269 9.268072 9.453799 6.673339 5.931976 7.324668 9.996359 9.087199 9.614718 10.611887 5.897274 1.778374 1.786243 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7724,-1.8194,.1755;-1.2121,-.0972,2.3098;-5.5955,.0913,-1.4969;-3.8222,-.9254,-2.3378;-1.3289,1.0196,-1.8618;-.0019,-.5015,-.7977;-3.4827,-.1189,1.9023;-4.3609,-.0392,.8733;.1966,-1.5297,.2038;-.7764,-2.6702,.3299;.5935,-2.9107,-.2505;1.1648,-.1985,-1.6531;-1.1401,.2233,-.9231;2.3913,.1488,-.8304;2.5279,1.3805,-.1604;-2.2231,.0556,.0733;1.4656,2.4691,-.2237;3.3944,-.8216,-.7223;-3.6113,.0734,-.216;3.6768,1.5865,.6147;-2.2183,-.0645,1.4506;4.5196,-.5744,.0497;.7035,2.5606,1.1099;2.0504,3.8351,-.6178;4.6765,.6251,.7321;-4.2264,.1641,-1.5755;-3.9357,-.1759,3.2873;.6638,-1.1723,1.1133;-1.6151,-2.6846,-.3548;-.9973,-3.0177,1.332;1.3375,-3.4264,.3438;.6531,-3.0879,-1.3174;.8899,.6128,-2.3214;1.3762,-1.0737,-2.2686;.7429,2.2022,-.9941;3.2839,-1.769,-1.2354;3.8003,2.5218,1.1479;-.1064,3.2925,1.0364;.2693,1.5973,1.3834;1.3729,2.8732,1.9175;2.5938,3.7741,-1.5649;1.2437,4.5649,-.7348;2.7354,4.2181,.1438;5.5543,.8089,1.3387;-3.9587,1.0633,-2.1264;-3.0921,-.4501,3.9173;-4.3233,.7968,3.5916;-4.7145,-.9321,3.3713; 0.3105908 0.0979100 0.0946937 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= 728 RedAO= T EigKep= 1.23D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 9.92D-07 NBFU= 724 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= 742 741 742 742 742 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28211629520 -1736.28211629529 -0.000000000092 -1736.28211630 2 1.730129751651e+03 -9.661175419270e+03 3.403217222260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829994801 LenY= 2829424021 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. PT2500.300S Thu Nov 3 02:02:00 2022 -101.55684 -24.73418 -24.70065 -24.69602 -19.10441 -14.41803 -14.36100 -14.35859 -10.34779 -10.31647 -10.29726 -10.23683 -10.22975 -10.21396 -10.21233 -10.20835 -10.20348 -10.19187 -10.18644 -10.18495 -10.18419 -10.17867 -10.17482 -10.17372 -10.17323 -10.15144 -10.15111 -9.47143 -7.23579 -7.22639 -7.22608 -1.28097 -1.26359 -1.20701 -1.08377 -1.05381 -0.95720 -0.89525 -0.87754 -0.85502 -0.84607 -0.82328 -0.79498 -0.77890 -0.75933 -0.73109 -0.71780 -0.69353 -0.67909 -0.65408 -0.64375 -0.62617 -0.62409 -0.60953 -0.60370 -0.58902 -0.56910 -0.56038 -0.55868 -0.54385 -0.54178 -0.52930 -0.51390 -0.50634 -0.50197 -0.49173 -0.48949 -0.47681 -0.47218 -0.45985 -0.45770 -0.44457 -0.44074 -0.43922 -0.43719 -0.42956 -0.42487 -0.42108 -0.41742 -0.41429 -0.41395 -0.40680 -0.39689 -0.39439 -0.39056 -0.38218 -0.37875 -0.37059 -0.36665 -0.36454 -0.34387 -0.32942 -0.32687 -0.32627 -0.32467 -0.32046 -0.31905 -0.30964 -0.28996 -0.27859 -0.26609 -0.26434 -0.25868 -0.24396 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1.92456 1.92799 1.93054 1.94341 1.94565 1.95315 1.96424 1.97388 1.98256 1.99189 2.00005 2.00839 2.01584 2.02386 2.03146 2.03447 2.04448 2.05239 2.06529 2.07057 2.07468 2.07998 2.08994 2.09512 2.10634 2.11728 2.12199 2.12846 2.15072 2.16196 2.17079 2.18333 2.19088 2.20286 2.20566 2.22063 2.22536 2.23343 2.24525 2.25326 2.26235 2.27673 2.28813 2.28951 2.31629 2.31822 2.32775 2.35316 2.37199 2.38039 2.39435 2.40041 2.40784 2.41920 2.43048 2.44652 2.45293 2.46799 2.47437 2.47709 2.49757 2.50148 2.51253 2.51830 2.52297 2.53012 2.54077 2.54765 2.55985 2.56517 2.57133 2.58187 2.58551 2.59968 2.60547 2.60863 2.63458 2.63790 2.64386 2.66514 2.66688 2.67973 2.69182 2.69615 2.70672 2.71158 2.72046 2.72591 2.73068 2.73686 2.74264 2.74952 2.75483 2.77013 2.78003 2.78490 2.79271 2.81380 2.82440 2.83060 2.83469 2.85407 2.85983 2.87031 2.87956 2.89330 2.89635 2.91208 2.91607 2.92941 2.93389 2.93819 2.94668 2.96704 2.97131 2.97443 2.98347 2.99239 3.00393 3.00770 3.01915 3.03254 3.03554 3.04325 3.06434 3.06959 3.08333 3.10534 3.12039 3.15171 3.15476 3.18231 3.19911 3.20615 3.21957 3.23969 3.25600 3.33542 3.33729 3.35293 3.38555 3.38776 3.40320 3.43697 3.45228 3.47610 3.50436 3.53419 3.56247 3.58247 3.59604 3.61545 3.65608 3.68456 3.68681 3.71460 3.74838 3.75787 3.76976 3.77317 3.78275 3.79157 3.80165 3.80736 3.81166 3.81840 3.82039 3.83170 3.84720 3.85765 3.86589 3.87009 3.88051 3.89346 3.90532 3.97652 3.97909 4.03236 4.03827 4.05062 4.05843 4.10650 4.11686 4.12221 4.13752 4.17346 4.19041 4.27703 4.30330 4.31857 4.34563 4.36018 4.42471 4.45300 4.55925 4.79071 4.85497 4.86858 4.90151 4.90948 5.03430 5.07884 5.16922 5.30005 5.43225 5.81271 6.32926 6.37432 6.38151 6.39995 6.42610 6.52790 6.57125 6.72211 6.83511 9.78399 23.57703 23.64689 23.73096 23.86297 23.86763 23.90678 23.91194 23.92839 23.93272 23.93474 23.93934 23.98698 23.99562 24.00652 24.02252 24.07412 24.09379 24.10417 24.17162 25.85153 26.15266 26.64179 35.51760 35.57626 35.59415 50.04852 66.77580 66.80711 66.81680 215.77756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.372208 -0.089879 -0.165517 -0.150742 -0.400061 0.408777 0.182668 -0.273956 -0.293949 -0.354188 -0.513233 -0.588425 -0.310675 0.337226 0.615716 1.061302 0.243789 -0.474348 -0.227719 -0.585401 -0.551301 0.421581 -0.693720 -0.600271 -0.704412 -0.241332 -0.268916 0.230061 0.210620 0.195366 0.190112 0.197463 0.213763 0.190516 0.134418 0.172934 0.170616 0.157194 0.123004 0.158990 0.155697 0.153893 0.154801 0.179656 0.254631 0.194113 0.206653 0.200276 -0.00000 2.3760 -0.2645 7.1843 7.5716 -203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230 -30.1172 13.1193 16.9979 5.5514 -22.0643 2.7230 3.3256 -9.5879 62.9830 -18.8023 60.3236 104.3326 -56.6910 -12.8196 9.2130 28.8444 -12242.6665 -2699.5581 -1731.6696 160.3389 -150.6572 -17.4441 22.0911 -189.9354 -5.1979 -2211.2557 -1897.9916 -744.5279 -4.9743 20.4254 -12.0927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-03T00:00:00.000 0 Wavefunction isoflucypramCONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2821163 RMSD=5.469e-09 Dipole=0.9741722,0.0143907,2.8150796 Quadrupole=-22.7495657,9.8532149,12.8963507,3.819635,-16.06025,2.3131017 PG=C01[X(C19H21Cl1F3N3O1)] 0 5.7877299513 -1.8452078148 0.1810671328 0 -1.1432437514 0.065086874 2.3297147046 0 -5.5784977075 0.1348880566 -1.4205105865 0 -3.8302994877 -0.942777462 -2.237825239 0 -1.3063649891 0.9894109219 -1.887117148 0 0.0167614669 -0.4982265043 -0.7721372943 0 -3.4196233229 0.0543303145 1.9552411078 0 -4.3115517856 0.0978186406 0.9358295394 0 0.2169271625 -1.4815310835 0.273104942 0 -0.7682983668 -2.6021595057 0.4655195932 0 0.5899795525 -2.887142585 -0.1220864141 0 1.1746525592 -0.2502906283 -1.6567046788 0 -1.1139935607 0.2349044971 -0.9152577951 0 2.4171623729 0.1185515163 -0.8680468471 0 2.5787637085 1.377926838 -0.2579316687 0 -2.1844600305 0.1275823223 0.1028294924 0 1.5293075668 2.4762784374 -0.3568534781 0 3.4095502459 -0.8589492592 -0.7290399805 0 -3.5764205762 0.150194508 -0.1677890083 0 3.7412373958 1.604465533 0.4908570651 0 -2.1613344821 0.0712017506 1.4839876219 0 4.5488083602 -0.5910443468 0.0150484605 0 0.7877287338 2.6392692887 0.9814498683 0 2.1252170276 3.8148707984 -0.8219703702 0 4.7304191999 0.6365038212 0.6388405525 0 -4.2099149187 0.1859981895 -1.5213436974 0 -3.8532356698 0.0672685762 3.3474457989 0 0.7016197498 -1.0886080883 1.1585206639 0 -1.6168818791 -2.6372148014 -0.2061614739 0 -0.978994542 -2.900058636 1.4855685936 0 1.336080915 -3.384532391 0.485195807 0 0.6320167209 -3.1142291801 -1.1802801307 0 0.9002477938 0.532743619 -2.3580613235 0 1.3662440913 -1.1557021255 -2.2338515477 0 0.7922445038 2.1835879568 -1.1040448206 0 3.2799401646 -1.8274640644 -1.196009529 0 3.8839838489 2.5616790121 0.9783436076 0 -0.0140123789 3.3775071427 0.8853161528 0 0.3455921962 1.6953571911 1.3053124344 0 1.4725408789 2.9800635904 1.7643143217 0 2.6541691719 3.7030758231 -1.7727110434 0 1.3261330117 4.5489226421 -0.9614951358 0 2.825928836 4.2236099259 -0.0885097542 0 5.6191677152 0.8366645574 1.2240035862 0 -3.9389941409 1.0552664721 -2.1170477522 0 -3.0041460511 -0.188523827 3.9777595894 0 -4.2242254629 1.0579632309 3.6117166641 0 -4.6401242103 -0.6739742106 3.4772334496 Gaussian 16 3-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7877,-1.8452,.1811;-1.1432,.0651,2.3297;-5.5785,.1349,-1.4205;-3.8303,-.9428,-2.2378;-1.3064,.9894,-1.8871;.0168,-.4982,-.7721;-3.4196,.0543,1.9552;-4.3116,.0978,.9358;.2169,-1.4815,.2731;-.7683,-2.6022,.4655;.59,-2.8871,-.1221;1.1747,-.2503,-1.6567;-1.114,.2349,-.9153;2.4172,.1186,-.868;2.5788,1.3779,-.2579;-2.1845,.1276,.1028;1.5293,2.4763,-.3569;3.4095,-.8589,-.729;-3.5764,.1502,-.1678;3.7412,1.6045,.4909;-2.1613,.0712,1.484;4.5488,-.591,.015;.7877,2.6393,.9815;2.1252,3.8149,-.822;4.7304,.6365,.6388;-4.2099,.186,-1.5213;-3.8532,.0673,3.3474;.7016,-1.0886,1.1585;-1.6169,-2.6372,-.2062;-.979,-2.9001,1.4856;1.3361,-3.3845,.4852;.632,-3.1142,-1.1803;.9002,.5327,-2.3581;1.3662,-1.1557,-2.2339;.7922,2.1836,-1.104;3.2799,-1.8275,-1.196;3.884,2.5617,.9783;-.014,3.3775,.8853;.3456,1.6954,1.3053;1.4725,2.9801,1.7643;2.6542,3.7031,-1.7727;1.3261,4.5489,-.9615;2.8259,4.2236,-.0885;5.6192,.8367,1.224;-3.939,1.0553,-2.117;-3.0041,-.1885,3.9778;-4.2242,1.058,3.6117;-4.6401,-.674,3.4772; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #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 isoflucypram CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 755 A 728 A 728 1157 755 104 104 2791.5936586269 48 48 48 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 -0.0606565193 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.503620 0.000000 11.648045 5.808661 0.000000 9.958509 5.394301 2.210331 0.000000 7.914457 4.320029 4.381672 3.197905 0.000000 6.002252 3.359229 5.668170 4.140742 2.281865 0.000000 9.567199 2.307000 4.007858 4.329513 4.483743 4.421838 0.000000 10.312153 3.461526 2.675606 3.374393 4.218425 4.691132 1.355222 0.000000 5.583420 2.910625 6.250447 4.793232 3.618361 1.448960 4.291032 4.841557 0.000000 6.605709 3.275670 5.846927 4.408795 4.327100 2.564108 4.038036 4.479477 1.504494 0.000000 5.309815 4.210825 6.990614 5.272170 4.662523 2.541272 5.389292 5.835597 1.507013 1.507121 0.000000 5.215520 4.622082 6.768249 5.085940 2.783055 1.478054 5.852035 6.077899 2.481402 3.716205 3.106426 0.000000 7.291268 3.249545 4.494116 3.242597 1.245310 1.355202 3.686231 3.697255 2.475825 3.174111 3.644149 2.454192 0.000000 4.039519 4.785920 8.014740 6.483324 3.957468 2.480229 6.484069 6.966347 2.950174 4.396343 3.595727 1.517187 3.533388 0.000000 4.569331 4.719407 8.332926 7.098009 4.230770 3.216864 6.529218 7.109162 3.746568 5.250457 4.707922 2.564992 3.921101 1.408681 0.000000 8.213028 2.459076 3.720230 3.055016 2.339591 2.450016 2.227650 2.284577 2.895669 3.096538 4.103251 3.810825 1.481188 4.702936 4.937794 0.000000 6.090875 4.491550 7.558728 6.629735 3.548735 3.362727 5.975243 6.437681 4.217042 5.634343 5.450114 3.041311 3.510358 2.570697 1.522340 4.418116 0.000000 2.730703 5.562172 9.069225 7.395869 5.195906 3.412183 7.394394 7.956294 3.403637 4.681899 3.525896 2.495154 4.657643 1.399880 2.432234 5.740923 3.846762 0.000000 9.580744 3.487853 2.361749 2.354590 2.968758 3.700898 2.130970 1.327078 4.152879 3.982723 5.156200 4.994993 2.574768 6.034434 6.277081 1.418203 5.613811 7.080760 0.000000 4.022977 5.441437 9.626549 8.441702 5.613497 4.459618 7.471631 8.204596 4.689515 6.167029 5.520930 3.826160 5.236996 2.409924 1.401196 6.119284 2.524144 2.768859 7.489782 0.000000 8.279967 1.323556 4.485217 4.203033 3.597003 3.187232 1.343747 2.219149 3.087611 3.181931 4.347528 4.593051 2.622995 5.147518 5.216354 1.382502 4.774299 6.066088 2.176482 6.178799 0.000000 1.770710 6.179615 10.254274 8.683813 6.356031 4.600840 8.226589 8.934671 4.429984 5.702555 4.578559 3.780979 5.797843 2.413980 2.798650 6.772077 4.320204 1.386849 8.161018 2.387222 6.900896 0.000000 6.763960 3.488967 7.250530 6.672404 3.916113 3.676049 5.033090 5.697694 4.220019 5.491810 5.638983 3.931810 3.604860 3.525579 2.516914 3.989292 1.538688 4.694386 5.153838 3.167762 3.942650 5.051196 0.000000 6.815906 5.888704 8.558490 7.752937 4.570943 4.801133 7.252574 7.637953 5.735210 7.156000 6.911134 4.257451 4.828804 3.708117 2.542153 5.746709 1.537294 4.847963 6.809293 3.036598 6.140605 5.097694 2.534411 0.000000 2.736120 6.138851 10.524558 9.168164 6.553455 5.049459 8.276172 9.062871 4.999144 6.383955 5.489839 4.324281 6.060830 2.808940 2.446125 6.954269 3.824041 2.419126 8.360068 1.391880 6.966355 1.388875 4.435455 4.361544 0.000000 10.342964 4.924403 1.373244 1.389816 3.034776 4.346754 3.567708 2.460855 5.059410 4.854500 5.868654 5.403909 3.155069 6.659542 7.007358 2.596886 6.288092 7.731488 1.494894 8.323570 3.638939 8.926339 6.104012 7.334285 9.208633 0.000000 10.326264 2.894795 5.070948 5.675912 5.893857 5.680460 1.458225 2.454970 5.330720 4.994816 6.364618 7.100847 5.069733 7.555852 7.489138 3.649107 6.963974 8.379957 3.527092 8.258274 2.516947 9.062703 5.809619 8.195758 9.018853 4.883280 0.000000 5.234155 2.471078 6.898422 5.665221 4.198342 2.131906 4.350370 5.156461 1.083179 2.220754 2.210689 2.975236 3.057563 2.916727 3.407903 3.305005 3.961041 3.308854 4.647081 4.115543 3.106058 4.044250 3.733074 5.476594 4.413310 5.738420 5.184029 0.000000 7.456909 3.735965 4.985338 3.449347 4.009295 2.750344 3.894349 4.005721 2.219945 1.082810 2.222559 3.948943 3.000797 4.930097 5.807537 2.839317 6.005750 5.357299 3.407479 6.869289 3.238604 6.500114 5.918941 7.484112 7.191627 4.052660 4.994360 3.104189 0.000000 6.971585 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4.163670 4.934333 4.495169 3.949993 3.825243 4.864401 5.189807 7.440772 3.877445 4.584239 5.485360 4.859950 3.841813 0.000000 5.084957 5.349205 7.110315 5.200905 3.444499 2.095229 6.474350 6.622353 2.777035 3.732977 2.839018 1.090677 3.134335 2.143262 3.434201 4.440090 4.091576 2.554921 5.513974 4.547874 5.269861 3.937652 5.007460 5.222647 4.773053 5.779392 7.738831 3.457516 3.899416 4.730434 3.515937 2.341993 1.755970 0.000000 6.545043 4.474915 6.699528 5.694518 2.538390 2.811346 5.624304 5.878797 3.957351 5.272780 5.168894 2.524962 2.732536 2.638262 2.134631 3.813722 1.089598 4.030875 4.908818 3.402301 4.459116 4.802367 2.134702 2.125433 4.576061 5.402416 6.773113 3.979282 5.463536 5.973847 5.815961 5.300788 2.075936 3.571666 0.000000 2.861060 5.964649 9.075965 7.240411 5.426473 3.548926 7.639089 8.116785 3.414677 4.443992 3.084172 2.670571 4.861979 2.153816 3.412648 5.947172 4.721345 1.082996 7.209581 3.851812 6.355689 2.146025 5.559150 5.771415 3.397308 7.762590 8.666902 3.568957 5.061063 5.145857 3.004913 2.944064 3.547377 2.278292 4.720765 0.000000 4.866267 5.773404 10.058945 9.062843 6.133728 5.232840 7.783560 8.557992 5.503836 6.969358 6.461507 4.710746 5.829184 3.395526 2.152497 6.596769 2.708236 3.852395 7.923794 1.083641 6.557746 3.362974 3.097229 2.811562 2.130262 8.797926 8.467544 4.846081 7.661010 7.330513 6.487868 6.888460 4.914352 5.520519 3.746751 4.935307 0.000000 7.837916 3.785971 6.840681 6.556136 3.880666 4.215378 4.877133 5.406270 4.902896 6.041655 6.373814 4.586470 3.785231 4.427831 3.468115 3.985617 2.176473 5.681064 4.920907 4.171472 3.987613 6.109509 1.094087 2.771717 5.484841 5.795113 5.635548 4.531330 6.319604 6.379602 6.907100 6.843002 4.409994 5.673121 2.456227 6.501828 3.983542 0.000000 6.589112 2.433889 6.705223 6.078787 3.663186 3.039035 4.158392 4.937371 3.342847 4.518258 4.805881 3.639565 3.032201 3.391343 2.744367 3.210148 2.184906 4.477824 4.465394 3.493137 2.992405 4.955748 1.091486 3.490664 4.559831 5.569631 4.944809 2.810474 4.990695 4.785903 5.240128 5.421469 3.883249 4.657891 2.498574 5.222765 3.657545 1.770689 0.000000 6.664141 3.957158 8.243499 7.715304 5.001796 4.544379 5.703476 6.515324 4.868891 6.153815 6.225876 4.714583 4.626680 4.001236 2.807143 4.926544 2.180911 4.970598 6.101901 2.942949 4.663165 5.027541 1.094525 2.794952 4.168061 7.133909 6.273323 4.185140 6.706797 6.376799 6.493293 6.820375 4.828134 5.753363 3.053631 5.928114 2.570574 1.772129 1.769510 0.000000 6.664826 6.669723 8.979578 7.990533 4.802384 5.060436 8.006368 8.297912 6.083228 7.515248 7.100452 4.222740 5.192542 3.704511 2.776069 6.301915 2.185177 4.740456 7.349761 3.272556 6.854609 5.022470 3.492948 1.093708 4.419305 7.716779 9.043308 5.946831 7.803540 8.210825 7.554448 7.135525 3.670134 5.047685 2.494538 5.595627 3.222349 3.780251 4.339895 3.798624 0.000000 7.880114 6.085611 8.207821 7.640457 4.522935 5.217665 7.157577 7.429378 6.254674 7.586896 7.519415 4.851671 4.956522 4.563690 3.481278 5.745024 2.168577 5.799978 6.634290 4.075768 6.180032 6.144797 2.776993 1.093999 5.427454 7.070811 8.091851 6.055265 7.802079 8.172457 8.064287 7.697633 4.273344 5.844933 2.429026 6.673130 3.775541 2.564940 3.773952 3.148459 1.771217 0.000000 6.758364 6.236622 9.440670 8.695774 5.547151 5.536651 7.782463 8.307530 6.283812 7.734116 7.454086 5.020133 5.667122 4.198365 2.861417 6.474415 2.192351 5.155900 7.588747 2.834321 6.677427 5.114678 2.794496 1.093631 4.125949 8.237622 8.584416 5.855547 8.174553 8.228111 7.773842 7.736220 4.741477 5.972451 3.054320 6.168321 2.240462 3.119214 3.806162 2.609794 1.771155 1.765593 0.000000 2.882459 6.895516 11.527084 10.219741 7.593774 6.095364 9.102005 9.962335 5.955035 7.293869 6.400893 5.406817 7.090417 3.891683 3.425369 7.915582 4.681282 3.401749 9.325619 2.157231 7.822387 2.155364 5.162462 5.026272 1.082753 10.226004 9.737936 5.281405 8.153136 7.587309 6.058810 6.801604 5.932265 5.832122 5.525685 4.292555 2.459042 6.188967 5.343647 4.699001 5.097826 6.081728 4.582169 0.000000 10.406884 5.345126 2.005052 2.004640 2.643471 4.457592 4.225536 3.221112 5.424007 5.486322 6.327248 5.297714 3.177723 6.545087 6.785395 2.977724 5.917760 7.719578 2.179501 8.129498 4.134720 8.904997 5.869554 6.787289 9.106537 1.088067 5.553754 6.071313 4.762154 6.114331 7.369525 6.257505 4.873334 5.748702 4.968290 7.827609 8.546912 5.460080 5.520865 6.932137 7.113316 6.423589 7.740643 10.127629 0.000000 9.718876 2.498665 5.989424 6.315451 6.218261 5.637670 2.078985 3.323348 5.076578 4.812534 6.083504 7.015223 5.262470 7.277824 7.180789 3.973272 6.814855 7.983667 4.198548 7.802147 2.645125 8.538865 5.599339 8.085477 8.464783 5.642188 1.087970 4.742463 5.042399 4.202937 6.422620 6.956062 7.477108 7.656361 6.772314 8.303237 8.000403 5.587547 4.680996 5.914390 8.957064 8.098824 8.366077 9.110199 6.290281 0.000000 10.974380 3.481635 5.292394 6.194779 6.225414 6.294908 2.097278 2.844271 6.108944 5.936201 7.258217 7.656087 5.553779 8.065904 7.833085 4.163957 7.131922 8.988395 3.940604 8.572458 3.123531 9.624000 5.876948 8.220313 9.444643 5.206615 1.090389 5.906766 5.918511 5.542379 7.773539 7.997094 7.885070 8.385960 6.976418 9.367626 8.656724 5.526250 5.158392 6.289715 9.126938 7.994219 8.568411 10.131265 5.735861 1.782221 0.000000 10.998938 3.753823 5.052000 5.778405 6.531237 6.306713 2.082429 2.676258 5.874482 5.270612 6.723630 7.768427 5.705579 8.325554 8.382965 4.249633 7.917462 9.084284 3.885474 9.184604 3.266912 9.819882 6.831406 9.187096 9.878305 5.090227 1.088797 5.838029 5.153805 4.725045 7.212104 7.445989 8.136495 8.302109 7.659269 9.268072 9.453799 6.673339 5.931976 7.324668 9.996359 9.087199 9.614718 10.611887 5.897274 1.778374 1.786243 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7724,-1.8194,.1755;-1.2121,-.0972,2.3098;-5.5955,.0913,-1.4969;-3.8222,-.9254,-2.3378;-1.3289,1.0196,-1.8618;-.0019,-.5015,-.7977;-3.4827,-.1189,1.9023;-4.3609,-.0392,.8733;.1966,-1.5297,.2038;-.7764,-2.6702,.3299;.5935,-2.9107,-.2505;1.1648,-.1985,-1.6531;-1.1401,.2233,-.9231;2.3913,.1488,-.8304;2.5279,1.3805,-.1604;-2.2231,.0556,.0733;1.4656,2.4691,-.2237;3.3944,-.8216,-.7223;-3.6113,.0734,-.216;3.6768,1.5865,.6147;-2.2183,-.0645,1.4506;4.5196,-.5744,.0497;.7035,2.5606,1.1099;2.0504,3.8351,-.6178;4.6765,.6251,.7321;-4.2264,.1641,-1.5755;-3.9357,-.1759,3.2873;.6638,-1.1723,1.1133;-1.6151,-2.6846,-.3548;-.9973,-3.0177,1.332;1.3375,-3.4264,.3438;.6531,-3.0879,-1.3174;.8899,.6128,-2.3214;1.3762,-1.0737,-2.2686;.7429,2.2022,-.9941;3.2839,-1.769,-1.2354;3.8003,2.5218,1.1479;-.1064,3.2925,1.0364;.2693,1.5973,1.3834;1.3729,2.8732,1.9175;2.5938,3.7741,-1.5649;1.2437,4.5649,-.7348;2.7354,4.2181,.1438;5.5543,.8089,1.3387;-3.9587,1.0633,-2.1264;-3.0921,-.4501,3.9173;-4.3233,.7968,3.5916;-4.7145,-.9321,3.3713; 0.3105908 0.0979100 0.0946937 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= 728 RedAO= T EigKep= 1.23D-06 NBF= 728 NBsUse= 724 1.00D-06 EigRej= 9.92D-07 NBFU= 724 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= 742 741 742 742 742 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28211629519 -1736.28211630 1 1.730129756275e+03 -9.661175424195e+03 3.403217222561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829994801 LenY= 2829424021 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 4.9505 250.45 0.0290 0.000 101 106 0.16165 102 106 -0.13569 103 106 -0.15187 104 105 0.58420 104 106 0.13997 104 107 -0.21690 -1736.10019001 2 Singlet-A 5.1644 240.08 0.0363 0.000 99 105 0.27256 100 105 -0.12805 102 105 0.49945 102 108 -0.11934 104 105 -0.10820 104 106 0.10039 104 107 -0.21842 104 108 0.11640 3 Singlet-A 5.2936 234.21 0.0985 0.000 101 105 0.12918 101 106 -0.10804 102 105 0.21318 103 105 -0.30435 103 106 0.12866 103 107 0.11009 104 105 0.32491 104 106 -0.22684 104 107 0.30328 104 108 -0.15489 4 Singlet-A 5.4227 228.64 0.0447 0.000 99 105 0.10805 103 105 0.56780 104 105 0.12827 104 106 0.10851 104 107 0.28974 104 108 -0.12296 5 Singlet-A 5.5770 222.31 0.1847 0.000 101 105 -0.34960 102 105 0.12770 102 107 -0.13006 103 105 -0.16657 104 106 0.47929 104 107 0.23503 6 Singlet-A 5.6587 219.10 0.2281 0.000 99 105 -0.18817 100 105 0.12717 101 105 0.50811 101 107 0.12827 102 108 0.11149 103 105 -0.11172 103 107 -0.13901 104 106 0.27300 7 Singlet-A 5.7185 216.81 0.0028 0.000 101 107 -0.11755 103 107 -0.40625 104 107 0.23548 104 108 0.45458 8 Singlet-A 5.7610 215.21 0.0034 0.000 99 105 -0.11076 100 105 0.24632 101 106 0.14472 101 107 0.11473 102 105 0.14518 102 106 -0.21116 102 108 0.10968 103 106 0.45666 103 107 0.12631 104 108 0.24043 9 Singlet-A 5.7757 214.67 0.0185 0.000 100 105 -0.20265 101 106 0.14294 102 105 -0.13342 102 106 -0.14576 103 106 0.39571 103 107 -0.31637 104 107 -0.10373 104 108 -0.25016 10 Singlet-A 5.8254 212.83 0.0092 0.000 100 105 0.38076 101 105 -0.15833 101 107 -0.11937 101 108 0.11888 102 105 0.15208 102 107 0.24615 102 108 0.12539 103 107 -0.27744 103 108 -0.11987 104 108 -0.16401 104 110 0.16962 PT70116.300S Thu Nov 3 03:16:30 2022 -101.55684 -24.73418 -24.70065 -24.69602 -19.10442 -14.41803 -14.36100 -14.35859 -10.34779 -10.31647 -10.29726 -10.23683 -10.22975 -10.21396 -10.21233 -10.20835 -10.20348 -10.19187 -10.18644 -10.18495 -10.18419 -10.17867 -10.17482 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0.49214 0.50038 0.51055 0.51091 0.51521 0.52287 0.53169 0.53916 0.54306 0.54826 0.55055 0.55944 0.56300 0.56458 0.56862 0.57675 0.58003 0.58321 0.58654 0.59226 0.60077 0.60536 0.60815 0.61084 0.61507 0.62855 0.63152 0.63708 0.64070 0.64643 0.65523 0.66014 0.66488 0.66763 0.67240 0.67281 0.68066 0.68309 0.69131 0.69187 0.69399 0.70505 0.70669 0.70883 0.71282 0.71415 0.71616 0.72121 0.72381 0.72583 0.73186 0.73282 0.74036 0.74573 0.75224 0.75504 0.75923 0.76270 0.76885 0.77196 0.77489 0.78230 0.78716 0.79196 0.79883 0.80480 0.81359 0.83041 0.83934 0.84370 0.84617 0.85377 0.85755 0.86248 0.86738 0.86922 0.87211 0.88224 0.88312 0.89105 0.89656 0.89863 0.90440 0.90705 0.91607 0.92546 0.93170 0.93891 0.94660 0.95215 0.96035 0.97350 0.98150 0.98569 0.99172 0.99770 1.00462 1.00994 1.02578 1.03087 1.04426 1.04717 1.05879 1.06424 1.07095 1.08241 1.09296 1.10501 1.11251 1.11404 1.12056 1.13402 1.14058 1.15200 1.16088 1.16521 1.17083 1.19256 1.19624 1.20369 1.21615 1.22597 1.23964 1.24045 1.24566 1.25248 1.27152 1.28462 1.29254 1.30199 1.31366 1.32031 1.32538 1.32740 1.34213 1.34619 1.35190 1.35882 1.37094 1.38598 1.40076 1.41641 1.42732 1.43476 1.43866 1.44480 1.45601 1.46254 1.46561 1.47244 1.48017 1.49110 1.49456 1.49800 1.50989 1.51479 1.51903 1.52459 1.52906 1.53555 1.54040 1.54127 1.54756 1.55075 1.55575 1.55665 1.56920 1.57361 1.57716 1.58500 1.59125 1.59637 1.59880 1.60579 1.61547 1.61855 1.62755 1.63328 1.63984 1.64518 1.65544 1.66215 1.66444 1.67243 1.68128 1.68450 1.69401 1.69701 1.70206 1.70480 1.71635 1.72381 1.72905 1.74074 1.74649 1.75668 1.76101 1.76894 1.77971 1.78252 1.79524 1.80078 1.81069 1.81770 1.82486 1.82976 1.83857 1.84717 1.85459 1.85782 1.87647 1.88309 1.88600 1.90027 1.91103 1.91656 1.92456 1.92799 1.93054 1.94341 1.94565 1.95315 1.96424 1.97388 1.98256 1.99189 2.00005 2.00839 2.01584 2.02386 2.03146 2.03447 2.04448 2.05239 2.06529 2.07057 2.07468 2.07998 2.08994 2.09512 2.10634 2.11728 2.12199 2.12846 2.15072 2.16196 2.17079 2.18333 2.19088 2.20286 2.20566 2.22063 2.22536 2.23343 2.24525 2.25326 2.26235 2.27673 2.28813 2.28951 2.31629 2.31822 2.32775 2.35316 2.37199 2.38039 2.39435 2.40041 2.40784 2.41920 2.43048 2.44652 2.45293 2.46799 2.47437 2.47709 2.49757 2.50148 2.51253 2.51830 2.52297 2.53012 2.54077 2.54765 2.55985 2.56517 2.57133 2.58187 2.58551 2.59968 2.60547 2.60863 2.63458 2.63790 2.64386 2.66514 2.66688 2.67973 2.69182 2.69615 2.70672 2.71158 2.72046 2.72591 2.73068 2.73686 2.74264 2.74952 2.75483 2.77013 2.78003 2.78490 2.79271 2.81380 2.82440 2.83060 2.83469 2.85407 2.85983 2.87031 2.87956 2.89330 2.89635 2.91208 2.91607 2.92941 2.93389 2.93819 2.94668 2.96704 2.97131 2.97443 2.98347 2.99239 3.00393 3.00770 3.01915 3.03254 3.03554 3.04325 3.06434 3.06959 3.08333 3.10534 3.12039 3.15171 3.15476 3.18231 3.19911 3.20615 3.21957 3.23969 3.25600 3.33542 3.33729 3.35293 3.38555 3.38776 3.40320 3.43697 3.45228 3.47610 3.50436 3.53419 3.56247 3.58247 3.59604 3.61545 3.65608 3.68456 3.68681 3.71460 3.74838 3.75787 3.76976 3.77317 3.78275 3.79157 3.80165 3.80736 3.81166 3.81840 3.82039 3.83170 3.84720 3.85765 3.86589 3.87009 3.88051 3.89346 3.90532 3.97652 3.97909 4.03236 4.03827 4.05062 4.05843 4.10650 4.11686 4.12221 4.13752 4.17346 4.19041 4.27703 4.30330 4.31857 4.34563 4.36018 4.42471 4.45300 4.55925 4.79071 4.85497 4.86858 4.90151 4.90948 5.03430 5.07884 5.16922 5.30005 5.43225 5.81271 6.32926 6.37432 6.38151 6.39995 6.42610 6.52790 6.57125 6.72211 6.83511 9.78399 23.57703 23.64689 23.73096 23.86297 23.86763 23.90678 23.91194 23.92839 23.93272 23.93474 23.93934 23.98698 23.99562 24.00652 24.02252 24.07412 24.09379 24.10417 24.17162 25.85153 26.15266 26.64179 35.51760 35.57626 35.59415 50.04852 66.77580 66.80711 66.81680 215.77756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.372208 -0.089879 -0.165517 -0.150742 -0.400062 0.408776 0.182668 -0.273957 -0.293949 -0.354188 -0.513233 -0.588425 -0.310674 0.337226 0.615716 1.061303 0.243789 -0.474348 -0.227719 -0.585401 -0.551301 0.421581 -0.693720 -0.600271 -0.704412 -0.241332 -0.268916 0.230061 0.210620 0.195366 0.190112 0.197463 0.213763 0.190515 0.134418 0.172934 0.170616 0.157194 0.123004 0.158990 0.155697 0.153893 0.154801 0.179656 0.254631 0.194113 0.206653 0.200276 -0.00000 2.3760 -0.2645 7.1843 7.5716 -203.4112 -160.1747 -156.2960 5.5514 -22.0643 2.7230 -30.1172 13.1193 16.9980 5.5514 -22.0643 2.7230 3.3258 -9.5879 62.9830 -18.8023 60.3236 104.3326 -56.6910 -12.8196 9.2131 28.8444 -12242.6675 -2699.5581 -1731.6695 160.3388 -150.6569 -17.4441 22.0911 -189.9355 -5.1979 -2211.2557 -1897.9916 -744.5279 -4.9743 20.4254 -12.0927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-03T00:00:00.000 0 Electronic spectrum isoflucypram CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.2821163 RMSD=8.365e-09 PG=C01 [X(C19H21Cl1F3N3O1)] 0 5.7877299513 -1.8452078148 0.1810671328 0 -1.1432437514 0.065086874 2.3297147046 0 -5.5784977075 0.1348880566 -1.4205105865 0 -3.8302994877 -0.942777462 -2.237825239 0 -1.3063649891 0.9894109219 -1.887117148 0 0.0167614669 -0.4982265043 -0.7721372943 0 -3.4196233229 0.0543303145 1.9552411078 0 -4.3115517856 0.0978186406 0.9358295394 0 0.2169271625 -1.4815310835 0.273104942 0 -0.7682983668 -2.6021595057 0.4655195932 0 0.5899795525 -2.887142585 -0.1220864141 0 1.1746525592 -0.2502906283 -1.6567046788 0 -1.1139935607 0.2349044971 -0.9152577951 0 2.4171623729 0.1185515163 -0.8680468471 0 2.5787637085 1.377926838 -0.2579316687 0 -2.1844600305 0.1275823223 0.1028294924 0 1.5293075668 2.4762784374 -0.3568534781 0 3.4095502459 -0.8589492592 -0.7290399805 0 -3.5764205762 0.150194508 -0.1677890083 0 3.7412373958 1.604465533 0.4908570651 0 -2.1613344821 0.0712017506 1.4839876219 0 4.5488083602 -0.5910443468 0.0150484605 0 0.7877287338 2.6392692887 0.9814498683 0 2.1252170276 3.8148707984 -0.8219703702 0 4.7304191999 0.6365038212 0.6388405525 0 -4.2099149187 0.1859981895 -1.5213436974 0 -3.8532356698 0.0672685762 3.3474457989 0 0.7016197498 -1.0886080883 1.1585206639 0 -1.6168818791 -2.6372148014 -0.2061614739 0 -0.978994542 -2.900058636 1.4855685936 0 1.336080915 -3.384532391 0.485195807 0 0.6320167209 -3.1142291801 -1.1802801307 0 0.9002477938 0.532743619 -2.3580613235 0 1.3662440913 -1.1557021255 -2.2338515477 0 0.7922445038 2.1835879568 -1.1040448206 0 3.2799401646 -1.8274640644 -1.196009529 0 3.8839838489 2.5616790121 0.9783436076 0 -0.0140123789 3.3775071427 0.8853161528 0 0.3455921962 1.6953571911 1.3053124344 0 1.4725408789 2.9800635904 1.7643143217 0 2.6541691719 3.7030758231 -1.7727110434 0 1.3261330117 4.5489226421 -0.9614951358 0 2.825928836 4.2236099259 -0.0885097542 0 5.6191677152 0.8366645574 1.2240035862 0 -3.9389941409 1.0552664721 -2.1170477522 0 -3.0041460511 -0.188523827 3.9777595894 0 -4.2242254629 1.0579632309 3.6117166641 0 -4.6401242103 -0.6739742106 3.4772334496 Gaussian 16 3-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H21ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7877,-1.8452,.1811;-1.1432,.0651,2.3297;-5.5785,.1349,-1.4205;-3.8303,-.9428,-2.2378;-1.3064,.9894,-1.8871;.0168,-.4982,-.7721;-3.4196,.0543,1.9552;-4.3116,.0978,.9358;.2169,-1.4815,.2731;-.7683,-2.6022,.4655;.59,-2.8871,-.1221;1.1747,-.2503,-1.6567;-1.114,.2349,-.9153;2.4172,.1186,-.868;2.5788,1.3779,-.2579;-2.1845,.1276,.1028;1.5293,2.4763,-.3569;3.4095,-.8589,-.729;-3.5764,.1502,-.1678;3.7412,1.6045,.4909;-2.1613,.0712,1.484;4.5488,-.591,.015;.7877,2.6393,.9815;2.1252,3.8149,-.822;4.7304,.6365,.6388;-4.2099,.186,-1.5213;-3.8532,.0673,3.3474;.7016,-1.0886,1.1585;-1.6169,-2.6372,-.2062;-.979,-2.9001,1.4856;1.3361,-3.3845,.4852;.632,-3.1142,-1.1803;.9002,.5327,-2.3581;1.3662,-1.1557,-2.2339;.7922,2.1836,-1.104;3.2799,-1.8275,-1.196;3.884,2.5617,.9783;-.014,3.3775,.8853;.3456,1.6954,1.3053;1.4725,2.9801,1.7643;2.6542,3.7031,-1.7727;1.3261,4.5489,-.9615;2.8259,4.2236,-.0885;5.6192,.8367,1.224;-3.939,1.0553,-2.117;-3.0041,-.1885,3.9778;-4.2242,1.058,3.6117;-4.6401,-.674,3.4772; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isoflucypram/water/ #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 isoflucypram CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1412 A 1250 A 1250 1814 1412 104 104 2791.5936586269 48 48 48 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 -0.0606565193 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.503620 0.000000 11.648045 5.808661 0.000000 9.958509 5.394301 2.210331 0.000000 7.914457 4.320029 4.381672 3.197905 0.000000 6.002252 3.359229 5.668170 4.140742 2.281865 0.000000 9.567199 2.307000 4.007858 4.329513 4.483743 4.421838 0.000000 10.312153 3.461526 2.675606 3.374393 4.218425 4.691132 1.355222 0.000000 5.583420 2.910625 6.250447 4.793232 3.618361 1.448960 4.291032 4.841557 0.000000 6.605709 3.275670 5.846927 4.408795 4.327100 2.564108 4.038036 4.479477 1.504494 0.000000 5.309815 4.210825 6.990614 5.272170 4.662523 2.541272 5.389292 5.835597 1.507013 1.507121 0.000000 5.215520 4.622082 6.768249 5.085940 2.783055 1.478054 5.852035 6.077899 2.481402 3.716205 3.106426 0.000000 7.291268 3.249545 4.494116 3.242597 1.245310 1.355202 3.686231 3.697255 2.475825 3.174111 3.644149 2.454192 0.000000 4.039519 4.785920 8.014740 6.483324 3.957468 2.480229 6.484069 6.966347 2.950174 4.396343 3.595727 1.517187 3.533388 0.000000 4.569331 4.719407 8.332926 7.098009 4.230770 3.216864 6.529218 7.109162 3.746568 5.250457 4.707922 2.564992 3.921101 1.408681 0.000000 8.213028 2.459076 3.720230 3.055016 2.339591 2.450016 2.227650 2.284577 2.895669 3.096538 4.103251 3.810825 1.481188 4.702936 4.937794 0.000000 6.090875 4.491550 7.558728 6.629735 3.548735 3.362727 5.975243 6.437681 4.217042 5.634343 5.450114 3.041311 3.510358 2.570697 1.522340 4.418116 0.000000 2.730703 5.562172 9.069225 7.395869 5.195906 3.412183 7.394394 7.956294 3.403637 4.681899 3.525896 2.495154 4.657643 1.399880 2.432234 5.740923 3.846762 0.000000 9.580744 3.487853 2.361749 2.354590 2.968758 3.700898 2.130970 1.327078 4.152879 3.982723 5.156200 4.994993 2.574768 6.034434 6.277081 1.418203 5.613811 7.080760 0.000000 4.022977 5.441437 9.626549 8.441702 5.613497 4.459618 7.471631 8.204596 4.689515 6.167029 5.520930 3.826160 5.236996 2.409924 1.401196 6.119284 2.524144 2.768859 7.489782 0.000000 8.279967 1.323556 4.485217 4.203033 3.597003 3.187232 1.343747 2.219149 3.087611 3.181931 4.347528 4.593051 2.622995 5.147518 5.216354 1.382502 4.774299 6.066088 2.176482 6.178799 0.000000 1.770710 6.179615 10.254274 8.683813 6.356031 4.600840 8.226589 8.934671 4.429984 5.702555 4.578559 3.780979 5.797843 2.413980 2.798650 6.772077 4.320204 1.386849 8.161018 2.387222 6.900896 0.000000 6.763960 3.488967 7.250530 6.672404 3.916113 3.676049 5.033090 5.697694 4.220019 5.491810 5.638983 3.931810 3.604860 3.525579 2.516914 3.989292 1.538688 4.694386 5.153838 3.167762 3.942650 5.051196 0.000000 6.815906 5.888704 8.558490 7.752937 4.570943 4.801133 7.252574 7.637953 5.735210 7.156000 6.911134 4.257451 4.828804 3.708117 2.542153 5.746709 1.537294 4.847963 6.809293 3.036598 6.140605 5.097694 2.534411 0.000000 2.736120 6.138851 10.524558 9.168164 6.553455 5.049459 8.276172 9.062871 4.999144 6.383955 5.489839 4.324281 6.060830 2.808940 2.446125 6.954269 3.824041 2.419126 8.360068 1.391880 6.966355 1.388875 4.435455 4.361544 0.000000 10.342964 4.924403 1.373244 1.389816 3.034776 4.346754 3.567708 2.460855 5.059410 4.854500 5.868654 5.403909 3.155069 6.659542 7.007358 2.596886 6.288092 7.731488 1.494894 8.323570 3.638939 8.926339 6.104012 7.334285 9.208633 0.000000 10.326264 2.894795 5.070948 5.675912 5.893857 5.680460 1.458225 2.454970 5.330720 4.994816 6.364618 7.100847 5.069733 7.555852 7.489138 3.649107 6.963974 8.379957 3.527092 8.258274 2.516947 9.062703 5.809619 8.195758 9.018853 4.883280 0.000000 5.234155 2.471078 6.898422 5.665221 4.198342 2.131906 4.350370 5.156461 1.083179 2.220754 2.210689 2.975236 3.057563 2.916727 3.407903 3.305005 3.961041 3.308854 4.647081 4.115543 3.106058 4.044250 3.733074 5.476594 4.413310 5.738420 5.184029 0.000000 7.456909 3.735965 4.985338 3.449347 4.009295 2.750344 3.894349 4.005721 2.219945 1.082810 2.222559 3.948943 3.000797 4.930097 5.807537 2.839317 6.005750 5.357299 3.407479 6.869289 3.238604 6.500114 5.918941 7.484112 7.191627 4.052660 4.994360 3.104189 0.000000 6.971585 3.087337 6.229898 5.081786 5.158503 3.443481 3.860787 4.516129 2.216420 1.083345 2.246420 4.640404 3.950973 5.117167 5.830832 3.540018 6.212173 5.322588 4.334081 6.600059 3.197862 6.168515 5.836060 7.749267 6.769167 5.385547 4.531322 2.492544 1.827002 0.000000 4.720084 4.631325 7.989333 6.329968 5.633983 3.413540 6.050085 6.650233 2.217860 2.245196 1.082985 3.799641 4.589603 3.907889 4.977702 4.987521 5.924144 3.486003 6.087147 5.538493 5.017130 4.283250 6.069032 7.359540 5.264397 6.894415 6.858310 2.475313 3.123531 2.568080 0.000000 5.481337 5.057634 7.013199 5.074039 4.593126 2.718196 6.023873 6.263708 2.224934 2.220755 1.083102 2.953570 3.786223 3.706090 4.981969 4.481992 5.721620 3.606189 5.421489 5.892880 5.004808 4.810045 6.148176 7.097215 5.845862 5.869593 7.123182 3.094830 2.496797 3.122175 1.828272 0.000000 5.999109 5.135154 6.558310 4.956783 2.302059 2.087727 6.123295 6.180755 3.383381 4.536989 4.097740 1.086435 2.495508 2.166271 2.818208 3.966807 2.859699 3.299563 4.998419 4.163670 4.934333 4.495169 3.949993 3.825243 4.864401 5.189807 7.440772 3.877445 4.584239 5.485360 4.859950 3.841813 0.000000 5.084957 5.349205 7.110315 5.200905 3.444499 2.095229 6.474350 6.622353 2.777035 3.732977 2.839018 1.090677 3.134335 2.143262 3.434201 4.440090 4.091576 2.554921 5.513974 4.547874 5.269861 3.937652 5.007460 5.222647 4.773053 5.779392 7.738831 3.457516 3.899416 4.730434 3.515937 2.341993 1.755970 0.000000 6.545043 4.474915 6.699528 5.694518 2.538390 2.811346 5.624304 5.878797 3.957351 5.272780 5.168894 2.524962 2.732536 2.638262 2.134631 3.813722 1.089598 4.030875 4.908818 3.402301 4.459116 4.802367 2.134702 2.125433 4.576061 5.402416 6.773113 3.979282 5.463536 5.973847 5.815961 5.300788 2.075936 3.571666 0.000000 2.861060 5.964649 9.075965 7.240411 5.426473 3.548926 7.639089 8.116785 3.414677 4.443992 3.084172 2.670571 4.861979 2.153816 3.412648 5.947172 4.721345 1.082996 7.209581 3.851812 6.355689 2.146025 5.559150 5.771415 3.397308 7.762590 8.666902 3.568957 5.061063 5.145857 3.004913 2.944064 3.547377 2.278292 4.720765 0.000000 4.866267 5.773404 10.058945 9.062843 6.133728 5.232840 7.783560 8.557992 5.503836 6.969358 6.461507 4.710746 5.829184 3.395526 2.152497 6.596769 2.708236 3.852395 7.923794 1.083641 6.557746 3.362974 3.097229 2.811562 2.130262 8.797926 8.467544 4.846081 7.661010 7.330513 6.487868 6.888460 4.914352 5.520519 3.746751 4.935307 0.000000 7.837916 3.785971 6.840681 6.556136 3.880666 4.215378 4.877133 5.406270 4.902896 6.041655 6.373814 4.586470 3.785231 4.427831 3.468115 3.985617 2.176473 5.681064 4.920907 4.171472 3.987613 6.109509 1.094087 2.771717 5.484841 5.795113 5.635548 4.531330 6.319604 6.379602 6.907100 6.843002 4.409994 5.673121 2.456227 6.501828 3.983542 0.000000 6.589112 2.433889 6.705223 6.078787 3.663186 3.039035 4.158392 4.937371 3.342847 4.518258 4.805881 3.639565 3.032201 3.391343 2.744367 3.210148 2.184906 4.477824 4.465394 3.493137 2.992405 4.955748 1.091486 3.490664 4.559831 5.569631 4.944809 2.810474 4.990695 4.785903 5.240128 5.421469 3.883249 4.657891 2.498574 5.222765 3.657545 1.770689 0.000000 6.664141 3.957158 8.243499 7.715304 5.001796 4.544379 5.703476 6.515324 4.868891 6.153815 6.225876 4.714583 4.626680 4.001236 2.807143 4.926544 2.180911 4.970598 6.101901 2.942949 4.663165 5.027541 1.094525 2.794952 4.168061 7.133909 6.273323 4.185140 6.706797 6.376799 6.493293 6.820375 4.828134 5.753363 3.053631 5.928114 2.570574 1.772129 1.769510 0.000000 6.664826 6.669723 8.979578 7.990533 4.802384 5.060436 8.006368 8.297912 6.083228 7.515248 7.100452 4.222740 5.192542 3.704511 2.776069 6.301915 2.185177 4.740456 7.349761 3.272556 6.854609 5.022470 3.492948 1.093708 4.419305 7.716779 9.043308 5.946831 7.803540 8.210825 7.554448 7.135525 3.670134 5.047685 2.494538 5.595627 3.222349 3.780251 4.339895 3.798624 0.000000 7.880114 6.085611 8.207821 7.640457 4.522935 5.217665 7.157577 7.429378 6.254674 7.586896 7.519415 4.851671 4.956522 4.563690 3.481278 5.745024 2.168577 5.799978 6.634290 4.075768 6.180032 6.144797 2.776993 1.093999 5.427454 7.070811 8.091851 6.055265 7.802079 8.172457 8.064287 7.697633 4.273344 5.844933 2.429026 6.673130 3.775541 2.564940 3.773952 3.148459 1.771217 0.000000 6.758364 6.236622 9.440670 8.695774 5.547151 5.536651 7.782463 8.307530 6.283812 7.734116 7.454086 5.020133 5.667122 4.198365 2.861417 6.474415 2.192351 5.155900 7.588747 2.834321 6.677427 5.114678 2.794496 1.093631 4.125949 8.237622 8.584416 5.855547 8.174553 8.228111 7.773842 7.736220 4.741477 5.972451 3.054320 6.168321 2.240462 3.119214 3.806162 2.609794 1.771155 1.765593 0.000000 2.882459 6.895516 11.527084 10.219741 7.593774 6.095364 9.102005 9.962335 5.955035 7.293869 6.400893 5.406817 7.090417 3.891683 3.425369 7.915582 4.681282 3.401749 9.325619 2.157231 7.822387 2.155364 5.162462 5.026272 1.082753 10.226004 9.737936 5.281405 8.153136 7.587309 6.058810 6.801604 5.932265 5.832122 5.525685 4.292555 2.459042 6.188967 5.343647 4.699001 5.097826 6.081728 4.582169 0.000000 10.406884 5.345126 2.005052 2.004640 2.643471 4.457592 4.225536 3.221112 5.424007 5.486322 6.327248 5.297714 3.177723 6.545087 6.785395 2.977724 5.917760 7.719578 2.179501 8.129498 4.134720 8.904997 5.869554 6.787289 9.106537 1.088067 5.553754 6.071313 4.762154 6.114331 7.369525 6.257505 4.873334 5.748702 4.968290 7.827609 8.546912 5.460080 5.520865 6.932137 7.113316 6.423589 7.740643 10.127629 0.000000 9.718876 2.498665 5.989424 6.315451 6.218261 5.637670 2.078985 3.323348 5.076578 4.812534 6.083504 7.015223 5.262470 7.277824 7.180789 3.973272 6.814855 7.983667 4.198548 7.802147 2.645125 8.538865 5.599339 8.085477 8.464783 5.642188 1.087970 4.742463 5.042399 4.202937 6.422620 6.956062 7.477108 7.656361 6.772314 8.303237 8.000403 5.587547 4.680996 5.914390 8.957064 8.098824 8.366077 9.110199 6.290281 0.000000 10.974380 3.481635 5.292394 6.194779 6.225414 6.294908 2.097278 2.844271 6.108944 5.936201 7.258217 7.656087 5.553779 8.065904 7.833085 4.163957 7.131922 8.988395 3.940604 8.572458 3.123531 9.624000 5.876948 8.220313 9.444643 5.206615 1.090389 5.906766 5.918511 5.542379 7.773539 7.997094 7.885070 8.385960 6.976418 9.367626 8.656724 5.526250 5.158392 6.289715 9.126938 7.994219 8.568411 10.131265 5.735861 1.782221 0.000000 10.998938 3.753823 5.052000 5.778405 6.531237 6.306713 2.082429 2.676258 5.874482 5.270612 6.723630 7.768427 5.705579 8.325554 8.382965 4.249633 7.917462 9.084284 3.885474 9.184604 3.266912 9.819882 6.831406 9.187096 9.878305 5.090227 1.088797 5.838029 5.153805 4.725045 7.212104 7.445989 8.136495 8.302109 7.659269 9.268072 9.453799 6.673339 5.931976 7.324668 9.996359 9.087199 9.614718 10.611887 5.897274 1.778374 1.786243 0.000000 C19H21ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.6710095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;6;7;8;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7724,-1.8194,.1755;-1.2121,-.0972,2.3098;-5.5955,.0913,-1.4969;-3.8222,-.9254,-2.3378;-1.3289,1.0196,-1.8618;-.0019,-.5015,-.7977;-3.4827,-.1189,1.9023;-4.3609,-.0392,.8733;.1966,-1.5297,.2038;-.7764,-2.6702,.3299;.5935,-2.9107,-.2505;1.1648,-.1985,-1.6531;-1.1401,.2233,-.9231;2.3913,.1488,-.8304;2.5279,1.3805,-.1604;-2.2231,.0556,.0733;1.4656,2.4691,-.2237;3.3944,-.8216,-.7223;-3.6113,.0734,-.216;3.6768,1.5865,.6147;-2.2183,-.0645,1.4506;4.5196,-.5744,.0497;.7035,2.5606,1.1099;2.0504,3.8351,-.6178;4.6765,.6251,.7321;-4.2264,.1641,-1.5755;-3.9357,-.1759,3.2873;.6638,-1.1723,1.1133;-1.6151,-2.6846,-.3548;-.9973,-3.0177,1.332;1.3375,-3.4264,.3438;.6531,-3.0879,-1.3174;.8899,.6128,-2.3214;1.3762,-1.0737,-2.2686;.7429,2.2022,-.9941;3.2839,-1.769,-1.2354;3.8003,2.5218,1.1479;-.1064,3.2925,1.0364;.2693,1.5973,1.3834;1.3729,2.8732,1.9175;2.5938,3.7741,-1.5649;1.2437,4.5649,-.7348;2.7354,4.2181,.1438;5.5543,.8089,1.3387;-3.9587,1.0633,-2.1264;-3.0921,-.4501,3.9173;-4.3233,.7968,3.5916;-4.7145,-.9321,3.3713; 0.3105908 0.0979100 0.0946937 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= 1250 RedAO= T EigKep= 1.05D-06 NBF= 1250 NBsUse= 1244 1.00D-06 EigRej= 9.11D-07 NBFU= 1244 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= 1381 1368 1381 1381 1381 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1736.28764192529 -1736.36954099532 -0.081899070027 -1736.36955658551 -0.000015590190 -1736.37001810022 -0.000461514714 -1736.37007250019 -0.000054399974 -1736.37007675307 -0.000004252878 -1736.37007762546 -0.000000872391 -1736.37007766022 -0.000000034753 -1736.37007767187 -0.000000011654 -1736.37007767203 -0.000000000156 -1736.37007767236 -0.000000000335 -1736.37007767186 0.000000000497 -1736.37007767 12 1.729728626459e+03 -9.661331714375e+03 3.403686681180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827132285 LenY= 2825137129 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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24.68930 24.70385 24.71936 24.95072 24.98317 25.15418 25.26880 25.34698 25.40264 25.48422 25.77870 26.08260 27.05915 28.17321 36.16885 36.18023 36.22706 50.47147 67.01531 67.05204 67.05928 216.05504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl F F F O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.403196 -0.439642 -0.499774 -0.468249 -0.889281 -0.137486 -0.515400 -0.800974 0.150320 -0.315693 -0.490429 -0.410129 0.738132 0.676435 0.313366 0.352444 -0.095098 -0.657610 0.178332 -0.244270 0.484794 0.772722 -0.711861 -0.390167 -0.698382 0.915873 -0.068460 0.163536 0.197838 0.174519 0.175750 0.186388 0.203814 0.155980 0.178257 0.164520 0.154054 0.156846 0.223989 0.165028 0.152573 0.151484 0.168648 0.166045 0.215085 0.175373 0.161505 0.162453 -0.00000 2.3249 -0.2892 7.0936 7.4705 -202.6692 -159.8790 -155.8988 5.8920 -21.7835 2.7925 -29.8535 12.9366 16.9169 5.8920 -21.7835 2.7925 -2.8517 -10.1903 61.7864 -20.1581 59.9296 101.1680 -56.1713 -13.1598 8.6918 27.8526 -12186.0034 -2698.8651 -1729.8020 167.0103 -146.2427 -16.4916 22.5847 -183.9071 -4.4176 -2209.9650 -1895.8404 -743.4542 -3.6988 21.0072 -10.6291 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-11-03T00:00:00.000 0 Single Point isoflucypram CONF1water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1736.3700777 RMSD=5.128e-09 Dipole=0.9534156,0.0032947,2.7801799 Quadrupole=-22.5412716,9.7155368,12.8257348,4.0785876,-15.8664778,2.3618767 PG=C01 [X(C19H21Cl1F3N3O1)] 0 5.7877299513 -1.8452078148 0.1810671328 0 -1.1432437514 0.065086874 2.3297147046 0 -5.5784977075 0.1348880566 -1.4205105865 0 -3.8302994877 -0.942777462 -2.237825239 0 -1.3063649891 0.9894109219 -1.887117148 0 0.0167614669 -0.4982265043 -0.7721372943 0 -3.4196233229 0.0543303145 1.9552411078 0 -4.3115517856 0.0978186406 0.9358295394 0 0.2169271625 -1.4815310835 0.273104942 0 -0.7682983668 -2.6021595057 0.4655195932 0 0.5899795525 -2.887142585 -0.1220864141 0 1.1746525592 -0.2502906283 -1.6567046788 0 -1.1139935607 0.2349044971 -0.9152577951 0 2.4171623729 0.1185515163 -0.8680468471 0 2.5787637085 1.377926838 -0.2579316687 0 -2.1844600305 0.1275823223 0.1028294924 0 1.5293075668 2.4762784374 -0.3568534781 0 3.4095502459 -0.8589492592 -0.7290399805 0 -3.5764205762 0.150194508 -0.1677890083 0 3.7412373958 1.604465533 0.4908570651 0 -2.1613344821 0.0712017506 1.4839876219 0 4.5488083602 -0.5910443468 0.0150484605 0 0.7877287338 2.6392692887 0.9814498683 0 2.1252170276 3.8148707984 -0.8219703702 0 4.7304191999 0.6365038212 0.6388405525 0 -4.2099149187 0.1859981895 -1.5213436974 0 -3.8532356698 0.0672685762 3.3474457989 0 0.7016197498 -1.0886080883 1.1585206639 0 -1.6168818791 -2.6372148014 -0.2061614739 0 -0.978994542 -2.900058636 1.4855685936 0 1.336080915 -3.384532391 0.485195807 0 0.6320167209 -3.1142291801 -1.1802801307 0 0.9002477938 0.532743619 -2.3580613235 0 1.3662440913 -1.1557021255 -2.2338515477 0 0.7922445038 2.1835879568 -1.1040448206 0 3.2799401646 -1.8274640644 -1.196009529 0 3.8839838489 2.5616790121 0.9783436076 0 -0.0140123789 3.3775071427 0.8853161528 0 0.3455921962 1.6953571911 1.3053124344 0 1.4725408789 2.9800635904 1.7643143217 0 2.6541691719 3.7030758231 -1.7727110434 0 1.3261330117 4.5489226421 -0.9614951358 0 2.825928836 4.2236099259 -0.0885097542 0 5.6191677152 0.8366645574 1.2240035862 0 -3.9389941409 1.0552664721 -2.1170477522 0 -3.0041460511 -0.188523827 3.9777595894 0 -4.2242254629 1.0579632309 3.6117166641 0 -4.6401242103 -0.6739742106 3.4772334496