Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization inpyrfluxam CONF8 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 88 88 654 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H21F2N3O)] C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7304,2.211,-1.1698;-1.4211,2.1008,.9856;-1.4306,-2.3291,-.8765;-.3215,-.6134,.1113;-4.8895,-.3672,.1484;-4.4452,.8798,.202;4.3234,.563,.2475;3.3684,1.7542,.4981;1.9637,1.3285,.0316;3.3614,-.6023,.1906;2.0418,-.1756,.1146;5.0805,.6932,-1.0774;5.3328,.4146,1.3833;1.6262,1.795,-1.3847;.998,-1.1017,.0821;3.6738,-1.9529,.1901;1.3097,-2.4625,.097;2.636,-2.8728,.1378;-1.4386,-1.2301,-.338;-2.7235,-.5392,-.1164;-3.139,.8027,.0514;-3.9068,-1.2487,-.0507;-2.3878,2.0789,.0135;-6.3008,-.6452,.2895;3.7084,2.6677,.006;3.3362,1.9641,1.5697;1.2124,1.7386,.712;5.7466,1.5583,-1.0565;5.6935,-.1906,-1.2659;4.409,.8127,-1.9278;4.8353,.2749,2.3443;5.9984,-.436,1.2232;5.958,1.3068,1.4586;1.5571,2.8829,-1.4247;.6754,1.3914,-1.7295;2.3887,1.4838,-2.0991;4.7015,-2.2917,.2396;.5326,-3.2095,.0969;2.8533,-3.933,.1473;-.434,.2798,.5643;-4.0942,-2.3078,-.1159;-3.036,2.9413,.1606;-6.8585,-.1843,-.5219;-6.4506,-1.7195,.2578;-6.6642,-.2642,1.2404; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989473/Gau-9878.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989473/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization inpyrfluxam CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3601 1.3711 1.2239 1.4073 1.3528 1.0078 1.3248 1.3351 1.4453 1.3171 1.5471 1.5122 1.5315 1.5268 1.5402 1.0919 1.0925 1.5084 1.5289 1.0935 1.3889 1.3863 1.3958 1.092 1.092 1.0902 1.0911 1.0918 1.092 1.0908 1.089 1.0901 1.3961 1.3878 1.0832 1.3889 1.0779 1.0822 1.4757 1.4147 1.3812 1.4814 1.0775 1.0889 1.0872 1.0851 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 127.5293 114.9295 117.4634 112.3733 120.3036 127.3213 105.833 101.93 112.3236 111.2499 110.3328 111.9444 108.9626 107.5252 112.2697 108.9699 112.2565 108.8627 106.882 102.2223 113.426 109.5441 111.5108 112.0413 108.0836 111.6985 127.4034 120.8921 111.0108 128.4343 120.5233 110.6297 110.9829 112.3092 107.584 107.6863 107.448 111.481 111.6955 110.5127 107.8943 107.7523 107.3177 110.626 111.8921 111.4405 107.6244 107.7574 107.303 118.0624 123.1839 118.6556 118.5077 121.2332 120.2561 120.0932 120.9648 118.9311 121.2915 119.9247 118.7736 123.376 119.4841 117.1108 135.8603 120.834 103.2994 111.1215 117.0899 131.6966 107.366 122.0015 130.6215 105.9328 110.5564 109.1698 110.6791 108.1318 112.1482 110.2685 108.8086 110.1462 109.0923 109.4387 109.0602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 156.3742 -27.2801 -26.9409 149.4048 -1.7203 176.3023 -178.3322 -0.3096 -0.8305 179.6302 0.8427 179.7563 -179.6576 -0.7439 62.6834 -177.7043 -58.2047 -116.7808 2.8315 122.3312 0.491 177.4145 -21.6993 -145.6529 96.1441 96.3786 -27.575 -145.778 -141.1702 94.8762 -23.3268 11.5935 -169.2996 -107.8992 71.2078 130.573 -50.32 64.6691 -175.983 -55.6859 177.6529 -62.9992 57.2979 -59.067 60.281 -179.4219 58.1066 178.8997 -61.7002 -55.2092 65.5839 -175.0161 -177.5223 -56.7292 62.6708 23.5259 -96.6554 142.4957 147.4875 27.3062 -93.5427 -94.387 145.4318 24.5829 -16.6519 165.4104 104.8557 -73.082 -133.8443 48.218 -66.1814 173.825 53.6809 179.0621 59.0685 -61.0756 55.4873 -64.5063 175.3496 3.2511 -178.6242 -175.9222 2.2025 179.7496 0.3748 -1.2174 179.4079 -7.1489 176.3361 175.0861 -1.4289 -176.5908 2.1975 -0.2656 178.5227 -0.4992 -179.3221 178.8819 0.0589 1.2415 -179.9223 -177.5714 1.2648 -155.7252 23.1869 26.1717 -154.9161 179.0358 2.7048 -0.0044 -176.3354 -179.7057 1.5081 -0.4841 -179.2703 -119.7195 123.2212 2.3725 56.4359 -60.6234 178.528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 678 A 654 A 1032 678 2132.3014429418 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.42D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 6.84D-07 NBFU= 650 Berny optimization. local minimum Step number 21 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00321 0.00366 0.00380 0.00411 0.00435 0.00610 0.01067 0.01166 0.01336 0.01549 0.01654 0.01754 0.01826 0.01854 0.02080 0.02184 0.02213 0.02243 0.02255 0.02273 0.02435 0.03277 0.03478 0.03725 0.03975 0.04294 0.04357 0.04422 0.05198 0.05482 0.05508 0.05540 0.05585 0.05631 0.05642 0.05709 0.06081 0.06727 0.07426 0.07526 0.07704 0.07807 0.07878 0.08301 0.10116 0.12146 0.13460 0.15519 0.15721 0.15956 0.15971 0.15997 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16009 0.16016 0.16036 0.16072 0.16125 0.16187 0.16389 0.17949 0.20506 0.22027 0.22464 0.23208 0.23327 0.23768 0.24001 0.24367 0.24795 0.25018 0.25223 0.26387 0.26724 0.27433 0.27913 0.29278 0.29514 0.29726 0.29930 0.31129 0.32901 0.33986 0.34462 0.34489 0.34578 0.34579 0.34586 0.34605 0.34670 0.34682 0.34712 0.34803 0.34898 0.34927 0.35023 0.35138 0.35187 0.35401 0.35519 0.35627 0.35765 0.36299 0.36424 0.38901 0.40248 0.41591 0.43092 0.44383 0.45817 0.46368 0.46730 0.47080 0.47640 0.49056 0.49960 0.50761 0.53717 0.55463 0.57650 0.61269 0.90247 0.94786 -1.84906845e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 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0.00014 0.00016 0.00018 0.00014 0.00016 2.61204 2.63239 2.34461 2.69029 2.56471 1.91035 2.54342 2.54210 2.75715 2.51802 2.94796 2.87706 2.91512 2.90204 2.93393 2.06498 2.06632 2.86166 2.90815 2.06877 2.63911 2.63217 2.63969 2.06838 2.06795 2.06413 2.06687 2.06763 2.06865 2.06706 2.06418 2.06516 2.64387 2.64078 2.04949 2.63620 2.04434 2.04909 2.79762 2.68949 2.62494 2.80858 2.03655 2.05619 2.05976 2.05587 2.05972 2.19249 2.01816 2.06352 1.95705 2.09842 2.22771 1.84129 1.78206 1.95200 1.94736 1.91738 1.95822 1.90494 1.87888 1.95074 1.90014 1.95480 1.90373 1.87471 1.78634 1.98679 1.92367 1.94891 1.93456 1.88329 1.94490 2.23109 2.10656 1.94918 2.23747 2.09569 1.92437 1.92896 1.94527 1.88866 1.88891 1.88605 1.93816 1.93895 1.92440 1.88913 1.88834 1.88308 1.92502 1.93873 1.93555 1.88585 1.88823 1.88880 2.07460 2.12127 2.08636 2.07686 2.10606 2.10025 2.09277 2.08918 2.10119 2.10794 2.09431 2.08085 2.14161 2.09234 2.04901 2.35435 2.12185 1.80695 1.94087 2.03296 2.30825 1.87857 2.12918 2.27534 1.83138 1.94058 1.89521 1.93881 1.88417 1.96766 1.91277 1.89112 1.91259 1.91570 1.91612 1.91535 2.32628 -0.86256 -0.66817 2.42618 0.07822 -3.08613 3.06921 -0.09514 -0.00825 3.12964 0.00851 3.13661 -3.12905 -0.00095 1.05835 -3.13481 -1.04531 -2.08757 0.00245 2.09195 0.00479 3.10208 -0.36060 -2.51426 1.70086 1.68846 -0.46520 -2.53326 -2.45535 1.67417 -0.39390 0.21245 -2.96763 -1.86129 1.24182 2.29959 -0.88049 1.12838 -3.06747 -0.96981 3.09433 -1.10152 0.99615 -1.03499 1.05234 -3.13318 1.01869 3.12223 -1.07417 -0.96898 1.13456 -3.06184 -3.09839 -0.99486 1.09193 0.37284 -1.73299 2.43154 2.52402 0.41819 -1.70047 -1.68629 2.49106 0.37240 -0.24678 2.93955 1.88507 -1.21179 -2.29772 0.88860 -1.11994 3.07272 0.97150 -3.13199 1.06067 -1.04055 1.02102 -1.06950 3.11247 0.02160 3.12257 -3.08465 0.01632 -3.11378 0.03247 -0.01385 3.13241 -0.09713 3.09075 3.09250 -0.00281 -3.10688 0.02384 -0.01284 3.11787 -0.00200 -3.12866 3.13495 0.00829 0.01535 -3.14107 -3.11529 0.01148 -2.81844 0.31287 0.34524 -2.80663 3.13269 0.04467 0.00011 -3.08791 -3.13911 0.01750 -0.00501 -3.13159 -2.02997 2.22056 0.10311 1.05582 -0.97683 -3.09429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001620 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.240289e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3822 1.393 1.2407 1.4236 1.3572 1.0109 1.3459 1.3452 1.459 1.3325 1.56 1.5225 1.5426 1.5357 1.5526 1.0927 1.0934 1.5143 1.5389 1.0947 1.3966 1.3929 1.3969 1.0945 1.0943 1.0923 1.0937 1.0941 1.0947 1.0938 1.0923 1.0928 1.3991 1.3974 1.0845 1.395 1.0818 1.0843 1.4804 1.4232 1.3891 1.4862 1.0777 1.0881 1.09 1.0879 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 125.6193 115.632 118.2336 112.1315 120.2298 127.6383 105.4975 102.1041 111.8409 111.5756 109.8577 112.1987 109.1446 107.6515 111.7697 108.8689 112.003 109.075 107.4132 102.3487 113.8357 110.2185 111.666 110.8409 107.9034 111.434 127.8328 120.6969 111.6807 128.1968 120.0742 110.2584 110.5213 111.4566 108.2122 108.2265 108.062 111.0488 111.094 110.2597 108.2392 108.194 107.8921 110.2951 111.0805 110.9 108.0511 108.1876 108.2209 118.8652 121.5397 119.5404 118.9959 120.6683 120.3353 119.9064 119.7012 120.3895 120.7756 119.9952 119.2238 122.7051 119.882 117.4001 134.8922 121.5755 103.5305 111.2043 116.4812 132.2511 107.6341 121.9941 130.3664 104.929 111.1862 108.5876 111.0854 107.9552 112.7408 109.5944 108.3537 109.582 109.7615 109.7859 109.7416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 133.276 -49.4283 -38.3034 138.9924 4.4831 -176.8226 175.8645 -5.4412 -0.4615 179.3276 0.4747 179.7101 -179.2953 -0.0598 60.6575 -179.5922 -59.8734 -119.5892 0.1611 119.88 0.269 177.7308 -20.6644 -144.0616 97.4467 96.7374 -26.6598 -145.1514 -140.6861 95.9167 -22.575 12.1765 -170.0282 -106.6394 71.1559 131.7611 -50.4435 64.6503 -175.7544 -55.5675 177.2902 -63.1145 57.0724 -59.3016 60.2936 -179.5194 58.3685 178.8926 -61.5436 -55.5164 65.0077 -175.4286 -177.5232 -56.999 62.5647 21.3643 -99.293 139.3172 144.6189 23.9617 -97.4282 -96.6139 142.7289 21.339 -14.1387 168.4218 108.0091 -69.4304 -131.6482 50.9123 -64.168 176.055 55.6633 -179.4507 60.7723 -59.6194 58.5007 -61.2764 178.3319 1.2343 178.9091 -176.7408 0.934 -178.4059 1.8601 -0.7926 179.4734 -5.559 177.0902 177.1906 -0.1602 -178.0132 1.3651 -0.7354 178.643 -0.1144 -179.2598 179.6205 0.4751 0.8787 -179.9694 -178.4953 0.6566 -161.4983 17.9181 19.7689 -160.8148 179.4926 2.5622 0.004 -176.9263 -179.8532 0.9978 -0.2785 -179.4275 -116.319 127.221 5.8985 60.4835 -55.9764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500906044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7304,2.211,-1.1698;-1.4211,2.1008,.9856;-1.4306,-2.3291,-.8765;-.3215,-.6134,.1113;-4.8895,-.3672,.1484;-4.4452,.8798,.202;4.3234,.563,.2475;3.3684,1.7542,.4981;1.9637,1.3285,.0316;3.3614,-.6023,.1906;2.0418,-.1756,.1146;5.0805,.6932,-1.0774;5.3329,.4146,1.3833;1.6262,1.795,-1.3847;.998,-1.1017,.0821;3.6738,-1.9529,.1901;1.3097,-2.4625,.097;2.636,-2.8728,.1378;-1.4386,-1.2301,-.338;-2.7235,-.5392,-.1164;-3.139,.8027,.0514;-3.9068,-1.2487,-.0507;-2.3878,2.0789,.0134;-6.3008,-.6452,.2896;3.7084,2.6677,.006;3.3362,1.9641,1.5697;1.2124,1.7385,.712;5.7466,1.5584,-1.0565;5.6935,-.1906,-1.2659;4.409,.8127,-1.9278;4.8353,.2749,2.3443;5.9983,-.436,1.2232;5.958,1.3068,1.4586;1.5571,2.8829,-1.4247;.6754,1.3914,-1.7295;2.3887,1.4838,-2.099;4.7015,-2.2917,.2396;.5326,-3.2095,.0969;2.8533,-3.933,.1473;-.434,.2798,.5643;-4.0942,-2.3078,-.1159;-3.036,2.9413,.1606;-6.8585,-.1843,-.5219;-6.4506,-1.7195,.2578;-6.6642,-.2642,1.2404; 0.000000 2.180295 0.000000 4.559452 4.805359 0.000000 3.406365 3.056196 2.269255 0.000000 4.285476 4.338389 4.106512 4.574782 0.000000 3.320346 3.354117 4.532979 4.386657 1.324844 0.000000 6.432149 5.992411 6.537285 4.793478 9.260266 8.774446 0.000000 5.384066 4.826751 6.449267 4.401171 8.533213 7.867982 1.547122 0.000000 3.983496 3.600498 5.071852 2.999870 7.060825 6.426858 2.490126 1.540160 0.000000 5.974212 5.550770 5.204182 3.683742 8.254332 7.946039 1.512177 2.376447 2.388871 0.000000 4.644861 4.234669 4.204441 2.403499 6.934025 6.572879 2.401853 2.372963 1.508382 1.388938 0.000000 6.978581 6.964827 7.181202 5.683492 10.100932 9.613102 1.531503 2.557161 3.368697 2.498321 3.377804 0.000000 7.722338 6.972625 7.640615 5.886127 10.326311 9.860145 1.526809 2.537124 3.743471 2.518622 3.576187 2.489241 0.000000 3.389094 3.872777 5.158574 3.439775 7.034248 6.341769 3.384758 2.565516 1.528880 3.352526 2.510757 3.638770 4.827689 0.000000 4.470526 4.113963 2.885061 1.407291 5.933536 5.793922 3.722467 3.734681 2.615513 2.417977 1.395785 4.607937 4.773172 3.307157 0.000000 6.956507 6.559256 5.228220 4.214637 8.709000 8.599013 2.599073 3.732364 3.703681 1.386289 2.414148 3.253833 3.127512 4.551899 2.810000 0.000000 5.717435 5.391761 2.911144 2.465857 6.543940 6.655910 4.273058 4.709542 3.847578 2.771037 2.401339 5.055417 5.110617 4.519136 1.396146 2.420218 0.000000 6.827940 6.474283 4.226340 3.721946 7.931710 8.014382 3.829389 4.698425 4.256090 2.384154 2.762018 4.490966 4.430741 5.012630 2.413097 1.387787 1.388948 0.000000 3.552251 3.584279 1.223871 1.352784 3.590279 3.712556 6.062855 5.719434 4.272970 4.869594 3.664656 6.837005 7.177746 4.431715 2.475866 5.190168 3.043204 4.418971 0.000000 3.108019 3.143260 2.335224 2.413936 2.188863 2.253658 7.141871 6.538255 5.047778 6.092968 4.784750 7.959010 8.250093 5.096830 3.769058 6.558863 4.473456 5.851112 1.475674 0.000000 2.336491 2.347129 3.686109 3.153879 2.107670 1.317143 7.468801 6.591758 5.129740 6.651915 5.272708 8.297398 8.584675 5.074906 4.554384 7.350289 5.518549 6.845988 2.678640 1.414652 0.000000 4.237793 4.297872 2.824964 3.644725 1.335106 2.210040 8.432479 7.889658 6.411778 7.300812 6.046834 9.251843 9.497032 6.454291 4.908783 7.617026 5.357858 6.743998 2.484915 1.381226 2.192715 0.000000 1.360084 1.371137 4.597633 3.395172 3.501435 2.388809 6.884214 5.785687 4.415736 6.346084 4.971309 7.673708 8.015886 4.260028 4.645905 7.282132 5.856849 7.055029 3.460304 2.642662 1.481370 3.658435 0.000000 5.583657 5.642410 5.283347 5.982050 1.445342 2.403461 10.692769 9.964673 8.500833 9.662783 8.357642 11.541016 11.732933 8.461455 7.316030 10.060466 7.826833 9.211529 4.937321 3.601794 3.485724 2.492268 4.775862 0.000000 5.583146 5.252904 7.221952 5.197770 9.118948 8.349663 2.205958 1.091911 2.199609 3.293556 3.297548 2.637291 3.100335 2.651680 4.643344 4.624434 5.664075 5.644909 6.465509 7.188120 7.097005 8.563444 6.124577 10.547075 0.000000 5.765065 4.794963 6.865710 4.706289 8.667001 7.974740 2.164750 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0.5201933 0.1319754 0.1146029 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= 673 673 673 673 673 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 654 RedAO= T EigKep= 1.54D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 7.22D-07 NBFU= 650 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= 676 675 676 676 676 MxSgAt= 45 MxSgA2= 45. 1 -1.53378382e+00 -7.09803532e-01 -1.18318838e+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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008609098 0.003166406 -0.013136949 0.011588485 0.000957656 0.009631668 0.000653694 -0.019545234 -0.010590746 -0.000682763 0.002810840 0.002266720 -0.010484169 -0.008155555 0.000470538 -0.009268157 0.017368635 0.002489761 0.001785809 0.000285663 0.000572215 0.001167731 0.006190656 0.002143902 -0.002808129 0.002458851 0.001949820 0.001859388 -0.000988124 0.000328283 -0.001366830 0.001623274 0.000483324 0.003167613 0.000661418 -0.005531606 0.003919400 -0.000478830 0.003643263 -0.001849434 0.001690606 -0.004930347 0.003178378 -0.000906209 -0.000354738 0.004882092 -0.002077399 0.000144585 -0.002970122 -0.004740318 0.000320001 0.000877337 -0.005100805 -0.000121713 -0.003566873 0.013631763 0.006884724 0.003737103 -0.001509752 -0.000715315 0.011705472 0.003185299 -0.000844254 0.001999201 -0.011129353 -0.000907719 -0.014600294 -0.000848360 0.003379361 -0.007905241 -0.002549494 0.000833484 0.000370204 0.000381139 -0.000912911 0.000138584 -0.000221603 0.001003023 -0.001040188 -0.000509845 0.000299979 0.000867891 0.001751458 0.000693653 0.000683157 -0.001871340 0.000517844 -0.001622748 0.000090634 -0.000362980 -0.001490101 -0.000346484 0.001305124 0.000531842 -0.001652927 -0.000917837 0.000756952 0.001990970 -0.000273218 0.000045801 0.002349144 0.000446002 -0.002735671 -0.001081895 0.000547686 0.001636743 -0.000797103 -0.000364690 0.001087921 0.000462251 0.000038795 -0.001879386 0.000609132 -0.000078081 0.000313010 -0.001664724 0.000083779 -0.001331899 0.003310000 0.000200304 0.000249576 -0.000126611 -0.000185471 0.000146702 0.000772179 -0.000400722 -0.000468441 0.001553226 -0.001858446 0.000184058 -0.002303562 -0.000201146 -0.000072795 0.001304328 0.002011050 0.019545234 0.004517421 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1138.12477182031 -1138.12479962289 -0.000027802574 -1138.12479974298 -0.000000120088 -1138.12479989838 -0.000000155403 -1138.12479991077 -0.000000012391 -1138.12479991377 -0.000000003001 -1138.12479991372 0.000000000047 -1138.12479991404 -0.000000000319 -1138.12479991 8 1.133456468085e+03 -6.912930415425e+03 2.514574113707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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) PT74352.700S 2021-12-24T21:44:33.000 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.093988 -0.099501 -0.481799 -0.023880 0.096443 -0.185371 1.117537 -1.167354 0.513136 0.294361 -0.324909 -0.628857 -0.688351 -0.649136 0.187169 -0.482217 0.196083 -0.711130 -0.432404 1.181323 -0.645586 -0.084766 -0.255334 -0.297239 0.166540 0.164238 0.163309 0.151132 0.152871 0.148238 0.148802 0.149277 0.153991 0.157223 0.161237 0.154679 0.149835 0.164603 0.159797 0.303987 0.187300 0.244448 0.201423 0.184563 0.198273 -0.00000 -24.70536 -24.70020 -19.10525 -14.41520 -14.35757 -14.35545 -10.35098 -10.29905 -10.22844 -10.22600 -10.21948 -10.20856 -10.19960 -10.18053 -10.17567 -10.17436 -10.17382 -10.17368 -10.17308 -10.17044 -10.15559 -10.15019 -10.14984 -10.14980 -1.26730 -1.21019 -1.08051 -1.05450 -0.94880 -0.87600 -0.87235 -0.82353 -0.81504 -0.78122 -0.75816 -0.74232 -0.72820 -0.70144 -0.68197 -0.67800 -0.65593 -0.62932 -0.61802 -0.60369 -0.59139 -0.57868 -0.56574 -0.56168 -0.55440 -0.54572 -0.51838 -0.49690 -0.49381 -0.48473 -0.48115 -0.47309 -0.45541 -0.44990 -0.44771 -0.44108 -0.43862 -0.43350 -0.43043 -0.42468 -0.42105 -0.41434 -0.40919 -0.40212 -0.39944 -0.39159 -0.38540 -0.38384 -0.37738 -0.36839 -0.36297 -0.34429 -0.34190 -0.33370 -0.32940 -0.32441 -0.31844 -0.30625 -0.29905 -0.28716 -0.28307 -0.27118 -0.24265 -0.23698 -0.04578 -0.02109 -0.01032 -0.00815 0.00564 0.01323 0.01689 0.02383 0.02505 0.03132 0.03705 0.03984 0.04072 0.04691 0.04927 0.05198 0.05556 0.05613 0.06358 0.06506 0.06809 0.07315 0.07419 0.07673 0.07986 0.08338 0.08622 0.08916 0.09259 0.09954 0.10409 0.10528 0.10783 0.11136 0.11623 0.11882 0.12434 0.13089 0.13275 0.13472 0.13867 0.13939 0.14738 0.14807 0.14864 0.15182 0.15340 0.15744 0.16031 0.16175 0.16594 0.16784 0.17079 0.17445 0.17731 0.18164 0.18348 0.18545 0.18808 0.19058 0.19098 0.19544 0.19856 0.19935 0.20252 0.20419 0.20769 0.21044 0.21393 0.21478 0.21524 0.21891 0.22095 0.22381 0.22857 0.22919 0.23171 0.23702 0.23933 0.23989 0.24275 0.24548 0.24863 0.24975 0.25252 0.25344 0.25766 0.25986 0.26174 0.26563 0.26859 0.27101 0.27453 0.27602 0.28083 0.28303 0.28590 0.28976 0.29361 0.29421 0.29585 0.29878 0.30371 0.30545 0.31209 0.31752 0.31925 0.32263 0.32395 0.32937 0.33412 0.33803 0.34094 0.34653 0.34948 0.35224 0.35797 0.36257 0.36463 0.36727 0.37527 0.37724 0.38132 0.38192 0.38616 0.38873 0.39779 0.39880 0.40673 0.40877 0.42436 0.42780 0.43474 0.43936 0.44468 0.44847 0.45328 0.45813 0.46391 0.46886 0.47973 0.48365 0.49081 0.49363 0.50535 0.51160 0.51614 0.52221 0.52355 0.53645 0.53890 0.54777 0.54837 0.55173 0.55936 0.56382 0.57000 0.58177 0.58706 0.59355 0.59876 0.60360 0.60522 0.60614 0.61222 0.61614 0.62186 0.62299 0.63572 0.64094 0.64243 0.65386 0.65907 0.66303 0.66846 0.67051 0.67557 0.68328 0.68994 0.69031 0.69256 0.69913 0.70295 0.70946 0.71171 0.71662 0.72371 0.72676 0.72800 0.73231 0.73468 0.74064 0.74738 0.75016 0.75604 0.75881 0.76233 0.77068 0.77291 0.77922 0.78748 0.79160 0.79838 0.80436 0.80879 0.81645 0.82176 0.82577 0.84370 0.84798 0.85057 0.85516 0.86482 0.86758 0.87178 0.87695 0.88755 0.89218 0.90582 0.90744 0.91705 0.91992 0.93041 0.93827 0.94380 0.94986 0.96804 0.97659 0.98309 0.99497 1.01031 1.01305 1.02127 1.03114 1.03537 1.04374 1.05877 1.06386 1.06951 1.07466 1.07830 1.09011 1.09872 1.11021 1.11169 1.12476 1.13727 1.15217 1.16483 1.17606 1.18517 1.19214 1.19983 1.21420 1.21727 1.23751 1.25104 1.27468 1.27850 1.28568 1.29574 1.30634 1.31765 1.33243 1.33545 1.34866 1.35945 1.38388 1.39891 1.41196 1.42340 1.43322 1.44451 1.44953 1.45462 1.46047 1.47351 1.47519 1.48251 1.49114 1.49678 1.50359 1.50510 1.50907 1.51798 1.52245 1.52811 1.53288 1.53607 1.54231 1.54507 1.55298 1.55715 1.56565 1.56728 1.56907 1.57619 1.59245 1.60362 1.61047 1.61137 1.61826 1.62520 1.62683 1.63655 1.64617 1.64885 1.65991 1.66164 1.66478 1.67072 1.67729 1.68864 1.69861 1.70373 1.70657 1.72151 1.72351 1.72791 1.73875 1.74479 1.74830 1.75542 1.75949 1.76334 1.77493 1.78785 1.79484 1.79798 1.80924 1.81772 1.82950 1.84211 1.84663 1.85740 1.86339 1.86453 1.87182 1.88540 1.89157 1.91443 1.91945 1.92678 1.93216 1.93574 1.94668 1.95092 1.96161 1.97948 1.98283 1.99440 1.99974 2.00463 2.01455 2.02481 2.03057 2.04670 2.05159 2.06453 2.06771 2.07338 2.08303 2.08788 2.11033 2.11782 2.13960 2.14928 2.16275 2.17065 2.17786 2.18564 2.19578 2.20476 2.21302 2.22242 2.22989 2.23687 2.25797 2.26391 2.28800 2.30543 2.32133 2.34060 2.36016 2.36584 2.37444 2.39254 2.41418 2.41692 2.43390 2.44551 2.46519 2.47095 2.47713 2.48252 2.48514 2.50153 2.51393 2.53106 2.53145 2.53654 2.53771 2.54412 2.54745 2.56307 2.57128 2.58209 2.58635 2.58910 2.59814 2.60875 2.63078 2.63471 2.63742 2.65266 2.66651 2.67170 2.67591 2.70241 2.71374 2.71933 2.72380 2.72933 2.73052 2.73838 2.74842 2.75879 2.77978 2.78200 2.78787 2.79236 2.79822 2.80702 2.81192 2.81657 2.82852 2.83558 2.84623 2.86550 2.88065 2.88383 2.89121 2.89600 2.91337 2.92810 2.93326 2.94522 2.95123 2.96006 2.97435 2.97726 3.00881 3.01283 3.02039 3.03015 3.03299 3.04966 3.05710 3.06745 3.07376 3.09939 3.16025 3.17521 3.18363 3.21038 3.23034 3.24042 3.24507 3.26528 3.27182 3.30036 3.33750 3.35995 3.37715 3.42066 3.42817 3.44151 3.44968 3.49247 3.54162 3.56610 3.60250 3.61830 3.67867 3.68466 3.72755 3.73127 3.74645 3.75906 3.77275 3.77864 3.79926 3.80486 3.81680 3.82393 3.82807 3.83886 3.84219 3.85274 3.85456 3.85886 3.86466 3.89878 3.94571 3.99129 4.00212 4.00813 4.02695 4.05185 4.07429 4.10471 4.13628 4.16077 4.21733 4.25899 4.29391 4.29997 4.33530 4.37524 4.43765 4.47871 4.59937 4.76747 4.87066 4.88580 4.89770 4.98797 5.10341 5.11882 5.27131 5.43642 5.78324 6.36597 6.40105 6.43373 6.49251 6.59219 6.66760 23.58871 23.67136 23.75960 23.84409 23.87437 23.89712 23.93201 23.94595 23.95205 23.96563 23.98471 23.99132 23.99957 24.01636 24.08888 24.10527 24.10858 24.19207 35.50306 35.56930 35.65977 50.03457 66.76588 66.83094 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.089520 -0.119574 -0.490063 -0.017687 0.076732 -0.171325 1.112449 -1.209296 0.612457 0.335789 -0.314146 -0.637721 -0.668364 -0.645514 0.081135 -0.488576 0.115440 -0.511778 -0.544602 1.110871 -0.698747 -0.060380 -0.200384 -0.291353 0.167932 0.165142 0.169598 0.152281 0.153988 0.149801 0.150375 0.150726 0.155130 0.157498 0.165076 0.154018 0.152974 0.162163 0.163186 0.308922 0.190876 0.252931 0.202671 0.187500 0.201370 -0.00000 -1.72532572e+00 -7.27114530e-01 -6.11411745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3853 -1.8481 -1.5541 5.0062 -88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589 39.0155 -17.2787 -21.7367 -9.6514 -1.0542 -3.8589 -306.3835 -34.9377 -3.6849 -13.4227 68.3428 28.3868 -22.0388 -18.2192 -24.5312 -7.2266 -7798.7680 -2038.3991 -698.6349 -402.1036 -161.3780 84.0087 -14.2785 8.4396 18.7643 -1854.5152 -1795.7873 -493.2682 31.5321 15.2967 -5.2706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1138.1247999 8.209E-9 5.38E-6 29.0718031,-12.672348,-16.399455,6.8793907,1.5927033,-2.6314386 C01 [X(C18H21F2N3O1)] -1.7273902 0.7084508 0.6272873 -0.000004526 -0.000000453 0.000004439 -0.000005598 -0.000005243 0.000000253 0.000001975 0.000008583 -0.000005410 0.000005550 -0.000003511 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5369,2.4511,-.2206;-1.5082,1.6932,1.8454;-1.2511,-2.1838,-.9455;-.3148,-.6571,.4665;-4.8685,-.3064,-.1753;-4.4327,.8816,.2833;4.3391,.5816,.0652;3.3923,1.8043,.2708;1.9364,1.3159,.042;3.3904,-.5931,.2597;2.0572,-.1773,.2627;4.9309,.5471,-1.359;5.4854,.577,1.0871;1.3842,1.6406,-1.3573;1.0318,-1.115,.4062;3.7147,-1.9424,.3795;1.3508,-2.4704,.5431;2.6851,-2.8767,.52;-1.3584,-1.1773,-.2279;-2.6731,-.5125,-.0818;-3.1063,.7728,.3494;-3.8566,-1.1608,-.4109;-2.3629,1.984,.7845;-6.2964,-.5444,-.3575;3.6539,2.635,-.3891;3.4923,2.1599,1.3;1.2658,1.7659,.7811;5.5768,1.4156,-1.5221;5.5303,-.3569,-1.5035;4.1457,.5579,-2.1182;5.0995,.557,2.1103;6.1332,-.2938,.9483;6.1002,1.4753,.9713;1.3154,2.7234,-1.4962;.3863,1.2178,-1.4938;2.0357,1.2375,-2.1367;4.7499,-2.2656,.3686;.5598,-3.1963,.6765;2.9197,-3.93,.6266;-.4622,.2013,.9797;-4.0265,-2.1599,-.7777;-3.0213,2.7923,1.0961;-6.6959,.1657,-1.0815;-6.4303,-1.5594,-.7254;-6.8109,-.4277,.5963; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization inpyrfluxam CONF8 water EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5369,2.4511,-.2206;-1.5082,1.6932,1.8454;-1.2511,-2.1838,-.9455;-.3148,-.6571,.4665;-4.8685,-.3064,-.1753;-4.4327,.8816,.2833;4.3391,.5817,.0652;3.3923,1.8043,.2708;1.9364,1.3159,.042;3.3904,-.5931,.2597;2.0572,-.1773,.2627;4.9309,.5471,-1.359;5.4854,.577,1.0871;1.3842,1.6406,-1.3573;1.0318,-1.115,.4062;3.7147,-1.9424,.3795;1.3508,-2.4704,.5431;2.6851,-2.8767,.52;-1.3584,-1.1773,-.2279;-2.6731,-.5125,-.0818;-3.1063,.7728,.3494;-3.8566,-1.1608,-.4109;-2.3629,1.984,.7845;-6.2964,-.5444,-.3575;3.6539,2.635,-.3891;3.4923,2.1599,1.3;1.2658,1.7659,.7811;5.5768,1.4156,-1.5221;5.5303,-.3569,-1.5035;4.1457,.5579,-2.1182;5.0995,.557,2.1103;6.1332,-.2938,.9483;6.1002,1.4753,.9713;1.3154,2.7234,-1.4962;.3863,1.2178,-1.4938;2.0357,1.2375,-2.1367;4.7499,-2.2656,.3686;.5598,-3.1963,.6765;2.9197,-3.93,.6266;-.4622,.2013,.9797;-4.0265,-2.1599,-.7777;-3.0213,2.7923,1.0961;-6.6959,.1657,-1.0815;-6.4303,-1.5594,-.7254;-6.8109,-.4277,.5963; Optimization inpyrfluxam CONF8 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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/inpyrfluxam/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 15 19 40 6 22 24 21 8 10 12 13 9 25 26 11 14 27 11 16 15 28 29 30 31 32 33 34 35 36 17 18 37 18 38 39 20 21 22 23 41 42 43 44 45 1.3822 1.393 1.2407 1.4236 1.3572 1.0109 1.3459 1.3452 1.459 1.3325 1.56 1.5225 1.5426 1.5357 1.5526 1.0927 1.0934 1.5143 1.5389 1.0947 1.3966 1.3929 1.3969 1.0945 1.0943 1.0923 1.0937 1.0941 1.0947 1.0938 1.0923 1.0928 1.3991 1.3974 1.0845 1.395 1.0818 1.0843 1.4804 1.4232 1.3891 1.4862 1.0777 1.0881 1.09 1.0879 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 19 6 6 22 5 8 8 8 10 10 12 7 7 7 9 9 25 8 8 8 11 11 14 7 7 11 9 9 10 7 7 7 28 28 29 7 7 7 31 31 32 9 9 9 34 34 35 4 4 11 10 10 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 43 43 44 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 40 40 22 24 24 21 10 12 13 12 13 13 9 25 26 25 26 26 11 14 27 14 27 27 11 16 16 10 15 15 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 11 17 17 18 37 37 18 38 38 17 39 39 4 20 20 21 22 22 20 23 23 20 41 41 2 21 42 21 42 42 43 44 45 44 45 45 125.6193 115.632 118.2336 112.1315 120.2298 127.6383 105.4975 102.1041 111.8409 111.5756 109.8577 112.1987 109.1446 107.6515 111.7697 108.8689 112.003 109.075 107.4132 102.3487 113.8357 110.2185 111.666 110.8409 107.9034 111.434 127.8328 120.6969 111.6807 128.1968 120.0742 110.2584 110.5213 111.4566 108.2122 108.2265 108.062 111.0488 111.094 110.2597 108.2392 108.194 107.8921 110.2951 111.0805 110.9 108.0511 108.1876 108.2209 118.8652 121.5397 119.5404 118.9959 120.6683 120.3353 119.9064 119.7012 120.3895 120.7756 119.9952 119.2238 122.7051 119.882 117.4001 134.8922 121.5755 103.5305 111.2043 116.4812 132.2511 107.6341 121.9941 130.3664 104.929 111.1862 108.5876 111.0854 107.9552 112.7408 109.5944 108.3537 109.582 109.7615 109.7859 109.7416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 19 19 40 40 15 15 40 40 22 24 6 6 24 24 6 6 6 22 22 22 5 5 10 10 10 12 12 12 13 13 13 8 8 12 12 13 13 8 8 8 10 10 10 13 13 13 8 8 8 10 10 10 12 12 12 7 7 7 25 25 25 26 26 26 8 8 14 14 27 27 8 8 8 11 11 11 27 27 27 7 7 16 16 7 7 11 11 9 9 10 10 4 4 11 11 10 10 37 37 15 15 38 38 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 15 15 15 15 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 11 11 11 11 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 11 17 11 17 3 20 3 20 21 21 20 41 20 41 43 44 45 43 44 45 20 23 9 25 26 9 25 26 9 25 26 11 16 11 16 11 16 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 14 27 11 14 27 11 14 27 10 15 10 15 10 15 34 35 36 34 35 36 34 35 36 9 15 9 15 18 37 18 37 4 17 4 17 18 38 18 38 17 39 17 39 16 39 16 39 21 22 21 22 6 23 6 23 5 41 5 41 1 2 42 1 2 42 133.276 -49.4283 -38.3034 138.9924 4.4831 -176.8226 175.8645 -5.4412 -0.4615 179.3276 0.4747 179.7101 -179.2953 -0.0598 60.6575 -179.5922 -59.8734 -119.5892 0.1611 119.88 0.269 177.7308 -20.6644 -144.0616 97.4467 96.7374 -26.6598 -145.1514 -140.6861 95.9167 -22.575 12.1765 -170.0282 -106.6394 71.1559 131.7611 -50.4435 64.6503 -175.7544 -55.5675 177.2902 -63.1145 57.0724 -59.3016 60.2936 -179.5194 58.3685 178.8926 -61.5436 -55.5164 65.0077 -175.4286 -177.5232 -56.999 62.5647 21.3643 -99.293 139.3172 144.6189 23.9617 -97.4282 -96.6139 142.7289 21.339 -14.1387 168.4218 108.0091 -69.4304 -131.6482 50.9123 -64.168 176.055 55.6633 -179.4507 60.7723 -59.6194 58.5007 -61.2764 178.3319 1.2343 178.9091 -176.7408 0.934 -178.4059 1.8601 -0.7926 179.4734 -5.559 177.0902 177.1906 -0.1602 -178.0132 1.3651 -0.7354 178.643 -0.1144 -179.2598 179.6205 0.4751 0.8787 -179.9694 -178.4953 0.6566 -161.4983 17.9181 19.7689 -160.8148 179.4926 2.5622 0.004 -176.9263 -179.8532 0.9978 -0.2785 -179.4275 -116.319 127.221 5.8985 60.4835 -55.9764 -177.2989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00229 0.00255 0.00273 0.00308 0.00374 0.00398 0.00636 0.00713 0.00869 0.00912 0.01099 0.01289 0.01412 0.01653 0.01765 0.01789 0.01918 0.02287 0.02393 0.02513 0.02909 0.03405 0.03524 0.03811 0.04127 0.04236 0.04362 0.04447 0.04482 0.04504 0.04528 0.04619 0.04663 0.04870 0.05010 0.05084 0.05341 0.05860 0.05934 0.06091 0.06344 0.06715 0.07013 0.08057 0.10294 0.10463 0.10898 0.11226 0.11736 0.11795 0.11837 0.11986 0.12135 0.12151 0.13236 0.13681 0.14316 0.14387 0.14646 0.14851 0.14959 0.15293 0.15402 0.15885 0.17101 0.17845 0.17942 0.18703 0.18734 0.19062 0.19164 0.19406 0.19596 0.20179 0.20323 0.22045 0.22309 0.23116 0.23875 0.23912 0.25224 0.25810 0.26380 0.26794 0.27162 0.28873 0.29054 0.30047 0.31046 0.32296 0.32702 0.32878 0.32945 0.33008 0.33079 0.33133 0.33239 0.33287 0.33577 0.33626 0.33932 0.34109 0.34131 0.34240 0.34527 0.34618 0.34842 0.34948 0.35273 0.35644 0.35762 0.36486 0.36824 0.37597 0.39107 0.39447 0.41672 0.42785 0.43269 0.45102 0.45284 0.46631 0.47048 0.47111 0.50160 0.55624 0.68001 0.71117 Angle between quadratic step and forces= 76.74 degrees. 1 2 3 0.00142172 0.00000392 0.00000000 0.00000368 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D115 D116 D117 D118 D119 D120 D121 2.61207 2.63240 2.34464 2.69030 2.56469 1.91035 2.54344 2.54209 2.75716 2.51802 2.94797 2.87706 2.91513 2.90203 2.93394 2.06498 2.06632 2.86165 2.90814 2.06877 2.63911 2.63218 2.63968 2.06838 2.06796 2.06413 2.06687 2.06763 2.06865 2.06707 2.06418 2.06515 2.64387 2.64078 2.04949 2.63621 2.04435 2.04909 2.79762 2.68950 2.62495 2.80857 2.03656 2.05619 2.05977 2.05587 2.05972 2.19247 2.01816 2.06357 1.95706 2.09841 2.22771 1.84128 1.78205 1.95199 1.94736 1.91738 1.95824 1.90493 1.87887 1.95075 1.90012 1.95482 1.90372 1.87471 1.78632 1.98681 1.92368 1.94894 1.93454 1.88327 1.94489 2.23110 2.10656 1.94920 2.23746 2.09569 1.92437 1.92896 1.94528 1.88866 1.88891 1.88604 1.93817 1.93896 1.92439 1.88913 1.88834 1.88307 1.92501 1.93872 1.93557 1.88585 1.88823 1.88881 2.07459 2.12127 2.08637 2.07687 2.10606 2.10025 2.09276 2.08918 2.10119 2.10793 2.09431 2.08085 2.14161 2.09234 2.04902 2.35431 2.12189 1.80695 1.94088 2.03298 2.30822 1.87857 2.12920 2.27532 1.83136 1.94056 1.89521 1.93881 1.88417 1.96770 1.91278 1.89113 1.91257 1.91570 1.91613 1.91535 2.32611 -0.86269 -0.66852 2.42587 0.07824 -3.08614 3.06941 -0.09497 -0.00806 3.12986 0.00828 3.13653 -3.12929 -0.00104 1.05867 -3.13448 -1.04499 -2.08722 0.00281 2.09230 0.00469 3.10199 -0.36066 -2.51435 1.70077 1.68839 -0.46530 -2.53337 -2.45544 1.67406 -0.39401 0.21252 -2.96755 -1.86121 1.24190 2.29967 -0.88041 1.12836 -3.06749 -0.96984 3.09430 -1.10156 0.99610 -1.03501 1.05232 -3.13321 1.01872 3.12227 -1.07414 -0.96894 1.13460 -3.06181 -3.09836 -0.99482 1.09196 0.37288 -1.73299 2.43154 2.52408 0.41821 -1.70044 -1.68623 2.49109 0.37244 -0.24677 2.93952 1.88511 -1.21179 -2.29769 0.88859 -1.11994 3.07274 0.97151 -3.13201 1.06068 -1.04056 1.02103 -1.06947 3.11248 0.02154 3.12255 -3.08471 0.01630 -3.11377 0.03247 -0.01383 3.13240 -0.09702 3.09081 3.09256 -0.00280 -3.10692 0.02383 -0.01283 3.11791 -0.00200 -3.12867 3.13497 0.00829 0.01534 -3.14106 -3.11533 0.01146 -2.81868 0.31273 0.34503 -2.80675 3.13274 0.04472 0.00007 -3.08795 -3.13903 0.01741 -0.00486 -3.13160 -2.03015 2.22043 0.10295 1.05564 -0.97697 -3.09445 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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1.88882 2.07460 2.12127 2.08636 2.07687 2.10606 2.10025 2.09277 2.08918 2.10119 2.10794 2.09431 2.08084 2.14162 2.09235 2.04899 2.35436 2.12185 1.80695 1.94089 2.03298 2.30821 1.87857 2.12919 2.27533 1.83138 1.94057 1.89520 1.93881 1.88418 1.96768 1.91262 1.89112 1.91272 1.91570 1.91613 1.91537 2.32625 -0.86258 -0.66825 2.42611 0.07820 -3.08622 3.06925 -0.09517 -0.00804 3.12844 0.00827 3.13654 -3.12774 0.00052 1.05340 -3.13984 -1.05025 -2.09417 -0.00423 2.08536 0.00467 3.10182 -0.36053 -2.51416 1.70096 1.68854 -0.46509 -2.53315 -2.45527 1.67429 -0.39377 0.21240 -2.96765 -1.86133 1.24179 2.29953 -0.88053 1.12839 -3.06746 -0.96979 3.09435 -1.10150 0.99617 -1.03498 1.05236 -3.13316 1.01868 3.12222 -1.07418 -0.96898 1.13456 -3.06184 -3.09840 -0.99487 1.09192 0.37278 -1.73305 2.43147 2.52393 0.41810 -1.70056 -1.68639 2.49097 0.37231 -0.24674 2.93956 1.88509 -1.21179 -2.29769 0.88861 -1.11994 3.07272 0.97149 -3.13199 1.06067 -1.04056 1.02103 -1.06949 3.11246 0.02160 3.12259 -3.08466 0.01633 -3.11380 0.03245 -0.01385 3.13240 -0.09710 3.09077 3.09251 -0.00281 -3.10688 0.02382 -0.01284 3.11786 -0.00200 -3.12866 3.13495 0.00829 0.01535 -3.14106 -3.11528 0.01150 -2.81853 0.31289 0.34522 -2.80655 3.13276 0.04492 0.00008 -3.08775 -3.13904 0.01739 -0.00486 -3.13162 -2.02998 2.22056 0.10309 1.05561 -0.97703 -3.09450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.012097 0.001422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.386711e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 678 A 654 A 654 1032 678 88 88 2126.8126869605 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503184925 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.200722 0.000000 4.699895 4.783951 0.000000 3.409706 2.974817 2.280568 0.000000 4.324960 4.401516 4.147746 4.612072 0.000000 3.332067 3.413430 4.585743 4.399772 1.345930 0.000000 6.172821 6.212520 6.318175 4.832640 9.253482 8.779623 0.000000 4.995622 5.148384 6.240553 4.454085 8.537815 7.879154 1.560001 0.000000 3.663448 3.906337 4.835576 3.023366 6.998960 6.388385 2.512557 1.552576 0.000000 5.811697 5.633643 5.052323 3.711525 8.275341 7.960899 1.522476 2.397411 2.409587 0.000000 4.478761 4.326176 4.053391 2.428580 6.940734 6.575713 2.412937 2.389409 1.514319 1.396555 0.000000 6.837576 7.283023 6.770896 5.683241 9.907428 9.512328 1.542621 2.569798 3.394206 2.508623 3.378244 0.000000 7.384780 7.122605 7.558703 5.962461 10.467969 9.955287 1.535691 2.560052 3.772832 2.538306 3.605785 2.508358 0.000000 3.237559 4.315765 4.662659 3.390026 6.654662 6.091286 3.446230 2.590341 1.538920 3.410144 2.526302 3.711382 4.891478 0.000000 4.439384 4.050833 2.860222 1.423644 5.983826 5.819145 3.732710 3.756633 2.619241 2.420071 1.396859 4.591399 4.812617 3.290552 0.000000 6.873286 6.530352 5.145186 4.230451 8.755371 8.623482 2.619065 3.762102 3.727373 1.392888 2.424167 3.270937 3.159695 4.613664 2.807705 0.000000 5.756920 5.215842 3.011220 2.463317 6.624067 6.689634 4.298089 4.744946 3.863962 2.786512 2.415722 5.053750 5.165095 4.529125 1.399073 2.427741 0.000000 6.838026 6.342274 4.256885 3.732142 8.009180 8.052539 3.860433 4.740656 4.285719 2.404180 2.783363 4.505196 4.482396 5.061907 2.418617 1.397443 1.395023 0.000000 3.632746 3.544141 1.240730 1.357174 3.616929 3.735172 5.970053 5.630921 4.140589 4.809391 3.592608 6.618728 7.186452 4.091212 2.473705 5.166338 3.099367 4.449408 0.000000 3.176894 3.152129 2.358254 2.425467 2.207089 2.274403 7.098545 6.502287 4.960356 6.073612 4.754595 7.782895 8.313504 4.766993 3.785160 6.562117 4.518289 5.887404 1.480435 0.000000 2.367357 2.374658 3.722913 3.138591 2.132000 1.332480 7.453276 6.580364 5.081120 6.639342 5.250881 8.219795 8.625556 4.881650 4.548763 7.341638 5.515524 6.847493 2.681672 1.423221 0.000000 4.296876 4.330324 2.849730 3.683472 1.345217 2.232787 8.392424 7.861467 6.316480 7.300082 6.032733 9.001956 9.619665 6.017464 4.956469 7.652496 5.453585 6.826751 2.504947 1.389065 2.209100 0.000000 1.382250 1.393007 4.647510 3.357247 3.527770 2.398021 6.884821 5.780822 4.413752 6.325922 4.947795 7.736772 7.979176 4.329670 4.612068 7.246935 5.804371 7.012729 3.468102 2.660628 1.486233 3.681060 0.000000 5.625368 5.725983 5.337485 6.039150 1.459025 2.432623 10.703327 9.989070 8.449795 9.706586 8.384625 11.324567 11.922939 8.047729 7.389994 10.135114 7.937223 9.320779 4.980087 3.633968 3.523030 2.517044 4.813487 0.000000 5.196810 5.703265 6.898506 5.226925 9.018293 8.301793 2.211819 1.092743 2.208130 3.303198 3.299044 2.632555 3.125528 2.660431 4.644427 4.641890 5.677903 5.669585 6.299453 7.073325 7.050796 8.415287 6.164686 10.446011 0.000000 5.262065 5.051718 6.812408 4.808736 8.840917 8.091514 2.175442 1.093449 2.171574 2.944751 2.932254 3.426431 2.554094 3.431442 4.192581 4.210175 5.157354 5.160156 6.082796 6.860186 6.809453 8.243817 5.880448 10.289755 1.762062 0.000000 3.054131 2.971999 4.991551 2.909995 6.545119 5.788106 3.370506 2.187188 1.094748 3.217270 2.161305 4.415659 4.394602 2.145359 2.914622 4.462079 4.243798 4.861725 4.070238 4.631409 4.504168 6.018763 3.635217 7.988788 2.797864 2.319864 0.000000 7.305495 7.849437 7.739976 6.554467 10.671595 10.184961 2.178755 2.852695 3.963446 3.462648 4.255630 1.094541 2.742238 4.201820 5.547871 4.284796 6.101237 5.563812 7.516277 8.593695 8.905681 9.841798 8.287447 12.090086 2.543237 3.586566 4.900233 0.000000 7.712038 8.059661 7.045253 6.175431 10.483404 10.197403 2.181916 3.519965 4.254789 2.782762 3.900525 1.094315 2.754218 4.604502 4.945483 3.058717 5.111153 4.305721 7.053658 8.327089 8.905052 9.484387 8.545001 11.883569 3.703268 4.283377 5.283165 1.773201 0.000000 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5.550400 8.006556 9.057039 9.254143 10.392176 8.480388 12.630140 3.029761 2.716198 4.846848 2.548458 3.131536 3.769194 1.772648 1.769585 0.000000 3.136376 4.494415 5.565141 4.235259 7.011789 6.292779 4.020954 2.877584 2.175437 4.288145 3.472497 4.222154 5.354412 1.093845 4.293390 5.571801 5.579921 6.107590 4.896247 5.327226 5.173229 6.558567 4.390679 8.361518 2.588861 3.588160 2.470903 4.457620 5.220522 3.617616 5.658593 6.187914 5.526303 0.000000 2.615486 3.868462 3.814761 2.801649 5.628043 5.147205 4.296461 3.534586 2.184187 3.921528 2.796988 4.595709 5.750857 1.092319 3.077095 4.957226 4.322201 5.109248 3.222234 3.787793 3.974122 4.983256 3.651823 7.003965 3.729075 4.282456 2.499775 5.194269 5.379588 3.867573 5.969909 6.424559 6.228210 1.769217 0.000000 4.231688 5.350048 4.891482 3.986272 7.341524 6.915343 3.253373 2.820929 2.182308 3.305906 2.785503 3.076295 4.767610 1.092832 3.606682 4.388864 4.625856 4.940283 4.581920 5.427420 5.730267 6.591563 5.332697 8.704242 2.761502 3.844884 3.063550 3.598447 3.893004 2.216859 5.280823 5.352742 5.122125 1.771161 1.770297 0.000000 7.881508 7.550984 6.143738 5.314929 9.831026 9.707343 2.892699 4.291478 4.566217 2.158107 3.409255 3.305867 3.022881 5.437416 3.892242 1.084542 3.409818 2.158702 6.233144 7.640501 8.423341 8.712100 8.296043 11.203195 5.078518 4.694055 5.344392 4.220155 2.785116 3.810700 3.335069 2.477422 4.022580 6.337504 5.885865 5.090719 0.000000 6.090470 5.436048 2.633515 2.693840 6.208407 6.458260 5.378634 5.761348 4.760029 3.868149 3.395226 6.104295 6.218379 5.311495 2.151186 3.407916 1.081822 2.154838 2.928159 4.269620 5.413084 4.983032 5.948909 7.423602 6.686802 6.138147 5.013264 7.160535 6.125366 5.895993 6.062286 6.289752 7.253052 6.350971 4.921834 5.454416 4.303255 0.000000 7.829187 7.260288 4.787014 4.604258 8.627235 8.793516 4.762870 5.764695 5.369205 3.389836 3.867648 5.294530 5.206583 6.109431 3.396532 2.154923 2.144505 1.084332 5.158422 6.592397 7.648869 7.393394 7.931286 9.867442 6.683560 6.153691 5.933149 6.344481 4.911175 5.401668 5.204406 4.863376 6.281104 7.165736 6.116629 5.926207 2.487302 2.471743 0.000000 2.767111 2.017247 3.164979 1.010915 4.583337 4.088047 4.902441 4.234290 2.806247 3.999047 2.646690 5.888492 5.960498 3.307959 2.072163 4.733157 3.258119 4.426179 2.040087 2.554188 2.777568 3.912917 2.613150 6.031728 4.973875 4.424581 2.339542 6.648549 6.510625 5.563916 5.686615 6.614062 6.684951 3.956140 2.805577 4.126113 5.798779 3.560941 5.350642 0.000000 5.269660 5.297998 2.780618 4.193220 2.123035 3.246709 8.843654 8.476556 6.950462 7.651250 6.482604 9.375508 10.072003 6.637441 5.299068 7.830276 5.545798 6.873386 2.895947 2.242780 3.273806 1.077699 4.730714 2.817564 9.062623 8.916796 6.771249 10.274286 9.752429 8.715955 9.950153 10.472874 10.900617 7.273159 5.603084 7.080869 8.851624 4.921736 7.304420 4.622497 0.000000 2.013299 2.014675 5.662431 4.429427 3.824985 2.510675 7.754036 6.541463 5.279111 7.298656 5.941731 8.619996 8.790436 5.172403 5.671950 8.264680 6.864134 8.064261 4.502879 3.525640 2.154782 4.312335 1.088089 4.896238 6.840244 6.547370 4.419459 9.092672 9.476533 8.166378 8.483650 9.661788 9.216880 5.052835 4.560497 6.200040 9.300733 6.990289 8.983568 3.643575 5.389392 0.000000 5.707861 6.149192 5.931685 6.617539 2.093673 2.738146 11.102243 10.309457 8.780737 10.203353 8.862344 11.636320 12.379713 8.218256 7.973177 10.721943 8.621891 9.991205 5.569668 4.200322 3.911718 3.204847 5.056020 1.089982 10.662841 10.651177 8.331777 12.344015 12.244628 10.898097 12.225882 12.996816 13.025698 8.419910 7.171818 8.860142 11.790736 8.187772 10.590152 6.565704 3.553342 5.014369 0.000000 6.347002 6.435525 5.221350 6.295555 2.076525 3.311592 11.008606 10.430220 8.880171 9.917169 8.655845 11.572139 12.240676 8.467940 7.560505 10.212189 7.936210 9.293880 5.110530 3.953122 4.200439 2.623287 5.601746 1.087922 10.926940 10.788559 8.518035 12.395751 12.046022 10.875378 12.060519 12.737516 13.003888 8.884404 7.400651 9.026985 11.255792 7.314812 9.740057 6.451756 2.478172 5.820393 1.781431 0.000000 6.063761 5.846095 6.030933 6.501401 2.093498 2.732754 11.208150 10.449456 8.936512 10.208155 8.877842 11.943237 12.347026 8.674877 7.875044 10.636227 8.413512 9.806956 5.565114 4.193839 3.902049 3.206186 5.063201 1.089956 10.948191 10.646376 8.371258 12.701905 12.518700 11.330733 12.046491 12.949526 13.055910 8.963473 7.673030 9.407574 11.708190 7.873931 10.341654 6.391206 3.555390 4.997907 1.783362 1.781192 0.000000 C18H21F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6532,-2.4012,.4061;-1.5975,-1.7438,-1.6934;-1.3441,2.2613,.9108;-.4031,.6627,-.4159;-4.9656,.3713,.1921;-4.5329,-.84,-.2041;4.2379,-.584,.0952;3.2851,-1.8092,-.0618;1.8302,-1.3015,.1274;3.2992,.5859,-.1658;1.9633,.1787,-.1634;4.8147,-.4847,1.5225;5.395,-.6356,-.9132;1.261,-1.5551,1.5345;.9458,1.1147,-.363;3.6338,1.9258,-.3467;1.2752,2.4599,-.5613;2.6119,2.8587,-.5431;-1.4505,1.2221,.2413;-2.768,.5592,.1128;-3.2052,-.7427,-.2609;-3.9506,1.2299,.3975;-2.4653,-1.9779,-.6292;-6.3938,.6267,.3471;3.5342,-2.6089,.64;3.3937,-2.2145,-1.0716;1.1645,-1.7823,-.5966;5.453,-1.3483,1.7342;5.4186,.4215,1.63;4.0214,-.4541,2.2727;5.0201,-.6623,-1.9403;6.0471,.2369,-.8093;6.0025,-1.5311,-.7476;1.1835,-2.6296,1.7244;.2646,-1.1201,1.6396;1.9068,-1.119,2.3007;4.6709,2.2428,-.34;.4906,3.1835,-.738;2.8547,3.9041,-.6976;-.5508,-.2184,-.8889;-4.1177,2.2464,.714;-3.1258,-2.7962,-.9088;-6.8057,-.0454,1.0999;-6.5248,1.659,.6644;-6.8988,.4674,-.6056; 0.5201933 0.1319754 0.1146029 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= 654 RedAO= T EigKep= 1.54D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 7.22D-07 NBFU= 650 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= 676 675 676 676 676 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12479991392 -1138.12479991383 0.000000000092 -1138.12479991 2 1.133456469925e+03 -6.912930408582e+03 2.514574105024e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13985 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 3.03D+02 8.43D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 4.94D+01 1.62D+00. 135 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 4.14D-01 8.89D-02. 135 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 1.45D-03 5.45D-03. 135 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 3.21D-06 1.28D-04. 117 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 5.92D-09 5.44D-06. 43 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 8.46D-12 3.71D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.20D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 838 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.994 0.342 359.679 -10.160 4.871 251.421 418.819 2.147 374.142 -7.807 10.200 261.245 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41970.800S 2021-12-24T23:12:07.000 -24.70536 -24.70020 -19.10525 -14.41520 -14.35757 -14.35545 -10.35098 -10.29905 -10.22844 -10.22600 -10.21948 -10.20856 -10.19960 -10.18053 -10.17567 -10.17436 -10.17382 -10.17368 -10.17308 -10.17044 -10.15559 -10.15019 -10.14984 -10.14980 -1.26730 -1.21019 -1.08051 -1.05450 -0.94880 -0.87600 -0.87235 -0.82353 -0.81504 -0.78122 -0.75816 -0.74232 -0.72820 -0.70144 -0.68197 -0.67800 -0.65593 -0.62932 -0.61802 -0.60369 -0.59139 -0.57868 -0.56574 -0.56168 -0.55440 -0.54572 -0.51838 -0.49690 -0.49381 -0.48473 -0.48115 -0.47309 -0.45541 -0.44990 -0.44771 -0.44108 -0.43862 -0.43350 -0.43043 -0.42468 -0.42105 -0.41434 -0.40919 -0.40212 -0.39944 -0.39159 -0.38540 -0.38384 -0.37738 -0.36839 -0.36297 -0.34429 -0.34190 -0.33370 -0.32940 -0.32441 -0.31844 -0.30625 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2.16275 2.17065 2.17786 2.18564 2.19578 2.20476 2.21302 2.22242 2.22989 2.23687 2.25797 2.26391 2.28800 2.30543 2.32133 2.34060 2.36016 2.36584 2.37444 2.39254 2.41418 2.41692 2.43390 2.44551 2.46519 2.47095 2.47713 2.48252 2.48514 2.50153 2.51393 2.53106 2.53145 2.53654 2.53771 2.54412 2.54745 2.56307 2.57128 2.58209 2.58635 2.58910 2.59814 2.60875 2.63078 2.63471 2.63742 2.65266 2.66651 2.67170 2.67591 2.70241 2.71374 2.71933 2.72380 2.72933 2.73052 2.73838 2.74842 2.75879 2.77978 2.78200 2.78787 2.79236 2.79822 2.80702 2.81192 2.81657 2.82852 2.83558 2.84623 2.86550 2.88065 2.88383 2.89121 2.89600 2.91337 2.92810 2.93326 2.94522 2.95123 2.96006 2.97435 2.97726 3.00881 3.01283 3.02039 3.03015 3.03299 3.04966 3.05710 3.06745 3.07376 3.09939 3.16025 3.17521 3.18363 3.21038 3.23034 3.24042 3.24507 3.26528 3.27182 3.30036 3.33750 3.35995 3.37715 3.42066 3.42817 3.44151 3.44968 3.49247 3.54162 3.56610 3.60250 3.61830 3.67867 3.68466 3.72755 3.73127 3.74645 3.75906 3.77275 3.77864 3.79926 3.80486 3.81680 3.82393 3.82807 3.83886 3.84219 3.85274 3.85456 3.85886 3.86466 3.89878 3.94571 3.99129 4.00212 4.00813 4.02695 4.05185 4.07429 4.10471 4.13628 4.16077 4.21733 4.25899 4.29391 4.29997 4.33530 4.37524 4.43765 4.47871 4.59937 4.76747 4.87066 4.88580 4.89770 4.98797 5.10341 5.11882 5.27131 5.43642 5.78324 6.36597 6.40105 6.43373 6.49251 6.59219 6.66760 23.58871 23.67136 23.75960 23.84409 23.87437 23.89712 23.93201 23.94595 23.95205 23.96563 23.98471 23.99132 23.99957 24.01636 24.08888 24.10527 24.10858 24.19207 35.50306 35.56930 35.65977 50.03457 66.76588 66.83094 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.089520 -0.119574 -0.490063 -0.017687 0.076732 -0.171324 1.112449 -1.209296 0.612457 0.335789 -0.314146 -0.637721 -0.668364 -0.645514 0.081135 -0.488576 0.115440 -0.511778 -0.544602 1.110871 -0.698748 -0.060381 -0.200383 -0.291353 0.167932 0.165142 0.169598 0.152281 0.153988 0.149801 0.150375 0.150726 0.155130 0.157498 0.165076 0.154018 0.152974 0.162163 0.163186 0.308922 0.190876 0.252931 0.202671 0.187500 0.201370 -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 F F O N N N C C C C C C C C C C C C C C C C C C -0.089520 -0.119574 -0.490063 0.291234 0.076732 -0.171324 1.112449 -0.876222 0.782055 0.335789 -0.314146 -0.181651 -0.212133 -0.168922 0.081135 -0.335602 0.277603 -0.348592 -0.544602 1.110871 -0.698748 0.130496 0.052547 0.300188 -0.00000 -1.72532573e+00 -7.27114945e-01 -6.11412097e-01 4.26993509e+02 3.42054834e-01 3.59679198e+02 -1.01602405e+01 4.87112268e+00 2.51421268e+02 -0.0005 0.0004 0.0005 3.4520 6.5093 12.2648 19.3820 39.5375 42.2337 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1436 39.4706 42.2197 49.8867 62.1972 72.7520 84.5397 117.7363 119.8221 136.4442 155.1825 168.2108 195.1274 205.0522 216.2917 235.2106 251.8790 254.6721 254.9880 276.3185 295.0947 302.3751 338.5029 358.9230 360.6510 400.1755 419.0056 439.8549 451.0467 497.4069 527.7763 543.9467 561.4066 567.7862 571.2870 585.5847 623.8199 633.3365 639.7175 664.1139 724.9924 740.3826 762.5060 770.4646 791.9673 804.6829 812.1783 842.0852 878.5468 883.3508 896.8734 915.1845 925.1296 933.9143 945.2659 953.4085 986.5976 990.6351 1016.9848 1021.6833 1029.2287 1059.8662 1065.7213 1084.6308 1095.6612 1106.5266 1143.1784 1152.1938 1156.8969 1170.3110 1186.7059 1192.2127 1202.0889 1218.4611 1254.8626 1268.6876 1288.6928 1299.5401 1313.8187 1323.4190 1337.3553 1344.1802 1351.6216 1360.4076 1365.9547 1390.6415 1401.0875 1407.2780 1421.8042 1447.7885 1462.4002 1465.6410 1471.2017 1474.8531 1476.1173 1478.9416 1480.2142 1484.0453 1486.7448 1489.8359 1498.3949 1503.4508 1517.7518 1551.4069 1568.6005 1612.5518 1632.8251 1644.4607 3013.7992 3018.2772 3025.8152 3027.0188 3042.3263 3067.0806 3076.7337 3079.9380 3081.6503 3085.7517 3090.4666 3097.2176 3102.9163 3142.1517 3151.3404 3167.3184 3170.1251 3182.2807 3207.9852 3274.8361 3592.9325 5.2253 6.3780 4.4572 5.5718 7.0319 1.2805 3.8621 4.0635 2.9067 3.7403 5.0212 5.9194 4.3234 4.3133 2.0712 1.6354 3.4555 1.0675 1.7975 5.4429 1.2222 3.8239 2.8013 2.5389 6.9291 3.0543 5.0797 3.1804 5.0831 4.9538 3.4601 4.6118 3.7102 2.6469 4.4225 1.7199 4.5006 4.3518 3.9746 4.9678 8.5743 5.9758 1.7461 4.5943 3.1618 4.7557 2.8776 2.1652 1.5942 2.8675 3.6971 1.9039 1.7129 2.9024 8.4067 1.4718 1.9421 1.3462 1.7349 6.8422 1.3988 6.2804 1.6768 1.9990 1.5505 1.8011 2.4791 1.3222 1.9527 2.0755 1.2897 2.3530 2.7039 2.1914 2.4378 1.9513 2.1201 2.0833 3.1062 2.6576 2.1230 1.4138 1.1382 1.9687 2.1954 1.2289 1.2210 1.2179 3.2509 1.7597 2.3350 1.0359 1.0459 1.0578 1.4421 1.1003 1.0860 1.0567 1.0907 1.1702 2.1301 4.0663 1.9864 3.0757 4.5327 5.1878 6.4342 4.0129 1.0345 1.0361 1.0416 1.0720 1.0661 1.0324 1.1035 1.1040 1.1023 1.1028 1.1024 1.1013 1.1017 1.1072 1.0904 1.0876 1.1057 1.0938 1.0939 1.1005 1.0778 0.0011 0.0059 0.0047 0.0082 0.0160 0.0040 0.0163 0.0332 0.0246 0.0410 0.0712 0.0987 0.0970 0.1069 0.0571 0.0533 0.1292 0.0408 0.0689 0.2448 0.0627 0.2060 0.1891 0.1927 0.5310 0.2882 0.5254 0.3625 0.6093 0.7221 0.5679 0.8039 0.6890 0.5028 0.8504 0.3475 1.0319 1.0285 0.9583 1.2909 2.6553 1.9300 0.5981 1.6068 1.1684 1.8143 1.1184 0.9046 0.7250 1.3183 1.7522 0.9396 0.8638 1.4915 4.4257 0.7882 1.1138 0.7784 1.0572 4.2080 0.8730 4.1566 1.1221 1.3855 1.0967 1.2993 1.9089 1.0342 1.5399 1.6749 1.0701 1.9705 2.3021 1.9169 2.2617 1.8505 2.0745 2.0729 3.1590 2.7424 2.2371 1.5051 1.2251 2.1467 2.4134 1.4002 1.4122 1.4211 3.8720 2.1732 2.9422 1.3110 1.3338 1.3557 1.8513 1.4179 1.4019 1.3711 1.4204 1.5304 2.8178 5.4153 2.6960 4.3616 6.5710 7.9481 10.1071 6.3938 5.5361 5.5611 5.6186 5.7871 5.8136 5.7222 6.1545 6.1702 6.1676 6.1869 6.2036 6.2242 6.2493 6.4407 6.3804 6.4282 6.5467 6.5264 6.6328 6.9538 8.1973 2.4150 10.9244 0.3606 3.8219 0.1788 0.6248 1.5968 0.1424 0.8775 5.0413 3.0373 18.8418 1.3451 4.9188 0.8038 3.6035 13.9253 0.6593 2.7813 12.1101 0.2199 3.4251 0.8197 1.1415 28.5084 4.0357 2.0968 2.8348 7.0659 11.1480 3.9861 11.8126 0.5412 20.3477 22.4465 105.8995 10.4713 2.8115 11.9264 14.0308 3.5092 21.5700 92.3340 32.2306 26.2143 86.0775 38.5830 5.9021 15.0186 1.1024 18.6168 2.4911 10.5879 24.3393 349.5191 0.7694 16.2850 1.8825 2.2478 151.7820 3.4248 53.8532 5.3764 13.2490 71.0639 6.0025 72.4785 0.3867 37.5505 10.0685 2.0311 179.8303 9.6396 1.7873 7.0618 12.4493 8.1158 52.3368 122.8133 224.1738 5.7215 1.7133 8.8724 35.0177 53.2054 9.5868 8.6287 1.6775 8.2318 66.2552 67.1937 22.8065 1.1705 4.9516 61.8638 11.1518 29.6540 15.3849 14.3296 10.0952 194.8398 100.9026 64.6130 407.8098 525.6324 286.6224 211.2213 122.1617 42.9440 51.4743 47.5213 40.9021 88.1339 33.0091 12.4035 11.6580 141.4993 81.4347 78.7070 79.4798 29.6741 10.0267 12.3947 5.8906 4.0290 27.2669 6.6662 10.9056 245.9503 0.04 -0.04 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5369,2.4511,-.2206;-1.5082,1.6932,1.8454;-1.2511,-2.1838,-.9455;-.3148,-.6571,.4665;-4.8685,-.3064,-.1753;-4.4327,.8816,.2833;4.3391,.5817,.0652;3.3923,1.8043,.2708;1.9364,1.3159,.042;3.3904,-.5931,.2597;2.0572,-.1773,.2627;4.9309,.5471,-1.359;5.4854,.577,1.0871;1.3842,1.6406,-1.3573;1.0318,-1.115,.4062;3.7147,-1.9424,.3795;1.3508,-2.4704,.5431;2.6851,-2.8767,.52;-1.3584,-1.1773,-.2279;-2.6731,-.5125,-.0818;-3.1063,.7728,.3494;-3.8566,-1.1608,-.4109;-2.3629,1.984,.7845;-6.2964,-.5444,-.3575;3.6539,2.635,-.3891;3.4923,2.1599,1.3;1.2658,1.7659,.7811;5.5768,1.4156,-1.5221;5.5303,-.3569,-1.5035;4.1457,.5579,-2.1182;5.0995,.557,2.1103;6.1332,-.2938,.9483;6.1002,1.4753,.9713;1.3154,2.7234,-1.4962;.3863,1.2178,-1.4938;2.0357,1.2375,-2.1367;4.7499,-2.2656,.3686;.5598,-3.1963,.6765;2.9197,-3.93,.6266;-.4622,.2013,.9797;-4.0265,-2.1599,-.7777;-3.0213,2.7923,1.0961;-6.6959,.1657,-1.0815;-6.4303,-1.5594,-.7254;-6.8109,-.4277,.5963; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #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 inpyrfluxam CONF8 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 678 A 654 A 654 1032 678 88 88 2126.8126869605 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503184925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200722 0.000000 4.699895 4.783951 0.000000 3.409706 2.974817 2.280568 0.000000 4.324960 4.401516 4.147746 4.612072 0.000000 3.332067 3.413430 4.585743 4.399772 1.345930 0.000000 6.172821 6.212520 6.318175 4.832640 9.253482 8.779623 0.000000 4.995622 5.148384 6.240553 4.454085 8.537815 7.879154 1.560001 0.000000 3.663448 3.906337 4.835576 3.023366 6.998960 6.388385 2.512557 1.552576 0.000000 5.811697 5.633643 5.052323 3.711525 8.275341 7.960899 1.522476 2.397411 2.409587 0.000000 4.478761 4.326176 4.053391 2.428580 6.940734 6.575713 2.412937 2.389409 1.514319 1.396555 0.000000 6.837576 7.283023 6.770896 5.683241 9.907428 9.512328 1.542621 2.569798 3.394206 2.508623 3.378244 0.000000 7.384780 7.122605 7.558703 5.962461 10.467969 9.955287 1.535691 2.560052 3.772832 2.538306 3.605785 2.508358 0.000000 3.237559 4.315765 4.662659 3.390026 6.654662 6.091286 3.446230 2.590341 1.538920 3.410144 2.526302 3.711382 4.891478 0.000000 4.439384 4.050833 2.860222 1.423644 5.983826 5.819145 3.732710 3.756633 2.619241 2.420071 1.396859 4.591399 4.812617 3.290552 0.000000 6.873286 6.530352 5.145186 4.230451 8.755371 8.623482 2.619065 3.762102 3.727373 1.392888 2.424167 3.270937 3.159695 4.613664 2.807705 0.000000 5.756920 5.215842 3.011220 2.463317 6.624067 6.689634 4.298089 4.744946 3.863962 2.786512 2.415722 5.053750 5.165095 4.529125 1.399073 2.427741 0.000000 6.838026 6.342274 4.256885 3.732142 8.009180 8.052539 3.860433 4.740656 4.285719 2.404180 2.783363 4.505196 4.482396 5.061907 2.418617 1.397443 1.395023 0.000000 3.632746 3.544141 1.240730 1.357174 3.616929 3.735172 5.970053 5.630921 4.140589 4.809391 3.592608 6.618728 7.186452 4.091212 2.473705 5.166338 3.099367 4.449408 0.000000 3.176894 3.152129 2.358254 2.425467 2.207089 2.274403 7.098545 6.502287 4.960356 6.073612 4.754595 7.782895 8.313504 4.766993 3.785160 6.562117 4.518289 5.887404 1.480435 0.000000 2.367357 2.374658 3.722913 3.138591 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0.000000 5.262065 5.051718 6.812408 4.808736 8.840917 8.091514 2.175442 1.093449 2.171574 2.944751 2.932254 3.426431 2.554094 3.431442 4.192581 4.210175 5.157354 5.160156 6.082796 6.860186 6.809453 8.243817 5.880448 10.289755 1.762062 0.000000 3.054131 2.971999 4.991551 2.909995 6.545119 5.788106 3.370506 2.187188 1.094748 3.217270 2.161305 4.415659 4.394602 2.145359 2.914622 4.462079 4.243798 4.861725 4.070238 4.631409 4.504168 6.018763 3.635217 7.988788 2.797864 2.319864 0.000000 7.305495 7.849437 7.739976 6.554467 10.671595 10.184961 2.178755 2.852695 3.963446 3.462648 4.255630 1.094541 2.742238 4.201820 5.547871 4.284796 6.101237 5.563812 7.516277 8.593695 8.905681 9.841798 8.287447 12.090086 2.543237 3.586566 4.900233 0.000000 7.712038 8.059661 7.045253 6.175431 10.483404 10.197403 2.181916 3.519965 4.254789 2.782762 3.900525 1.094315 2.754218 4.604502 4.945483 3.058717 5.111153 4.305721 7.053658 8.327089 8.905052 9.484387 8.545001 11.883569 3.703268 4.283377 5.283165 1.773201 0.000000 6.283061 6.997523 6.165782 5.296476 9.261620 8.914043 2.192145 2.797993 3.181546 2.747672 3.251313 1.092288 3.474144 3.062201 4.343655 3.560294 4.905565 4.570557 6.072797 7.196386 7.663317 8.360935 7.267819 10.646709 2.747043 3.831134 4.261380 1.771720 1.769695 0.000000 7.284363 6.709885 7.561682 5.787106 10.263059 9.711098 2.182007 2.802524 3.854795 2.769191 3.634360 3.473397 1.093743 5.196346 4.716500 3.340680 5.066943 4.488708 7.083737 8.146249 8.395360 9.461448 7.712401 11.711943 3.557382 2.410207 4.233861 3.762958 3.752410 4.334790 0.000000 8.229852 7.946288 7.854039 6.476171 11.058946 10.651821 2.182876 3.517602 4.585416 2.843711 4.134916 2.734298 1.094143 5.622338 5.195407 2.981699 5.270062 4.329490 7.634670 8.868994 9.320103 10.119060 8.797637 12.500525 4.063641 3.621947 5.287901 3.055287 2.525677 3.752240 1.772717 0.000000 7.790832 7.661502 8.432314 6.778938 11.171450 10.571977 2.172767 2.816308 4.269231 3.482486 4.424845 2.767467 1.094682 5.262116 5.719920 4.209706 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8.264680 6.864134 8.064261 4.502879 3.525640 2.154782 4.312335 1.088089 4.896238 6.840244 6.547370 4.419459 9.092672 9.476533 8.166378 8.483650 9.661788 9.216880 5.052835 4.560497 6.200040 9.300733 6.990289 8.983568 3.643575 5.389392 0.000000 5.707861 6.149192 5.931685 6.617539 2.093673 2.738146 11.102243 10.309457 8.780737 10.203353 8.862344 11.636320 12.379713 8.218256 7.973177 10.721943 8.621891 9.991205 5.569668 4.200322 3.911718 3.204847 5.056020 1.089982 10.662841 10.651177 8.331777 12.344015 12.244628 10.898097 12.225882 12.996816 13.025698 8.419910 7.171818 8.860142 11.790736 8.187772 10.590152 6.565704 3.553342 5.014369 0.000000 6.347002 6.435525 5.221350 6.295555 2.076525 3.311592 11.008606 10.430220 8.880171 9.917169 8.655845 11.572139 12.240676 8.467940 7.560505 10.212189 7.936210 9.293880 5.110530 3.953122 4.200439 2.623287 5.601746 1.087922 10.926940 10.788559 8.518035 12.395751 12.046022 10.875378 12.060519 12.737516 13.003888 8.884404 7.400651 9.026985 11.255792 7.314812 9.740057 6.451756 2.478172 5.820393 1.781431 0.000000 6.063761 5.846095 6.030933 6.501401 2.093498 2.732754 11.208150 10.449456 8.936512 10.208155 8.877842 11.943237 12.347026 8.674877 7.875044 10.636227 8.413512 9.806956 5.565114 4.193839 3.902049 3.206186 5.063201 1.089956 10.948191 10.646376 8.371258 12.701905 12.518700 11.330733 12.046491 12.949526 13.055910 8.963473 7.673030 9.407574 11.708190 7.873931 10.341654 6.391206 3.555390 4.997907 1.783362 1.781192 0.000000 C18H21F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6532,-2.4012,.4061;-1.5975,-1.7438,-1.6934;-1.3441,2.2613,.9108;-.4031,.6627,-.4159;-4.9656,.3713,.1921;-4.5329,-.84,-.2041;4.2379,-.584,.0952;3.2851,-1.8092,-.0618;1.8302,-1.3015,.1274;3.2992,.5859,-.1658;1.9633,.1787,-.1634;4.8147,-.4847,1.5225;5.395,-.6356,-.9132;1.261,-1.5551,1.5345;.9458,1.1147,-.363;3.6338,1.9258,-.3467;1.2752,2.4599,-.5613;2.6119,2.8587,-.5431;-1.4505,1.2221,.2413;-2.768,.5592,.1128;-3.2052,-.7427,-.2609;-3.9506,1.2299,.3975;-2.4653,-1.9779,-.6292;-6.3938,.6267,.3471;3.5342,-2.6089,.64;3.3937,-2.2145,-1.0716;1.1645,-1.7823,-.5966;5.453,-1.3483,1.7342;5.4186,.4215,1.63;4.0214,-.4541,2.2727;5.0201,-.6623,-1.9403;6.0471,.2369,-.8093;6.0025,-1.5311,-.7476;1.1835,-2.6296,1.7244;.2646,-1.1201,1.6396;1.9068,-1.119,2.3007;4.6709,2.2428,-.34;.4906,3.1835,-.738;2.8547,3.9041,-.6976;-.5508,-.2184,-.8889;-4.1177,2.2464,.714;-3.1258,-2.7962,-.9088;-6.8057,-.0454,1.0999;-6.5248,1.659,.6644;-6.8988,.4674,-.6056; 0.5201933 0.1319754 0.1146029 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= 654 RedAO= T EigKep= 1.54D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 7.22D-07 NBFU= 650 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= 676 675 676 676 676 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12479991389 -1138.12479991 1 1.133456470011e+03 -6.912930407656e+03 2.514574104013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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. PT331.600S 2021-12-24T23:12:49.000 -24.70536 -24.70020 -19.10525 -14.41520 -14.35757 -14.35545 -10.35098 -10.29905 -10.22844 -10.22600 -10.21948 -10.20856 -10.19960 -10.18053 -10.17567 -10.17436 -10.17382 -10.17368 -10.17308 -10.17044 -10.15559 -10.15019 -10.14984 -10.14980 -1.26730 -1.21019 -1.08051 -1.05450 -0.94880 -0.87600 -0.87235 -0.82353 -0.81504 -0.78122 -0.75816 -0.74232 -0.72820 -0.70144 -0.68197 -0.67800 -0.65593 -0.62932 -0.61802 -0.60369 -0.59139 -0.57868 -0.56574 -0.56168 -0.55440 -0.54572 -0.51838 -0.49690 -0.49381 -0.48473 -0.48115 -0.47309 -0.45541 -0.44990 -0.44771 -0.44108 -0.43862 -0.43350 -0.43043 -0.42468 -0.42105 -0.41434 -0.40919 -0.40212 -0.39944 -0.39159 -0.38540 -0.38384 -0.37738 -0.36839 -0.36297 -0.34429 -0.34190 -0.33370 -0.32940 -0.32441 -0.31844 -0.30625 -0.29905 -0.28716 -0.28307 -0.27118 -0.24265 -0.23698 -0.04578 -0.02109 -0.01032 -0.00815 0.00564 0.01323 0.01689 0.02383 0.02505 0.03132 0.03705 0.03984 0.04072 0.04691 0.04927 0.05198 0.05556 0.05613 0.06358 0.06506 0.06809 0.07315 0.07419 0.07673 0.07986 0.08338 0.08622 0.08916 0.09259 0.09954 0.10409 0.10528 0.10783 0.11136 0.11623 0.11882 0.12434 0.13089 0.13275 0.13472 0.13867 0.13939 0.14738 0.14807 0.14864 0.15182 0.15340 0.15744 0.16031 0.16175 0.16594 0.16784 0.17079 0.17445 0.17731 0.18164 0.18348 0.18545 0.18808 0.19058 0.19098 0.19544 0.19856 0.19935 0.20252 0.20419 0.20769 0.21044 0.21393 0.21478 0.21524 0.21891 0.22095 0.22381 0.22857 0.22919 0.23171 0.23702 0.23933 0.23989 0.24275 0.24548 0.24863 0.24975 0.25252 0.25344 0.25766 0.25986 0.26174 0.26563 0.26859 0.27101 0.27453 0.27602 0.28083 0.28303 0.28590 0.28976 0.29361 0.29421 0.29585 0.29878 0.30371 0.30545 0.31209 0.31752 0.31925 0.32263 0.32395 0.32937 0.33412 0.33803 0.34094 0.34653 0.34948 0.35224 0.35797 0.36257 0.36463 0.36727 0.37527 0.37724 0.38132 0.38192 0.38616 0.38873 0.39779 0.39880 0.40673 0.40877 0.42436 0.42780 0.43474 0.43936 0.44468 0.44847 0.45328 0.45813 0.46391 0.46886 0.47973 0.48365 0.49081 0.49363 0.50535 0.51160 0.51614 0.52221 0.52355 0.53645 0.53890 0.54777 0.54837 0.55173 0.55936 0.56382 0.57000 0.58177 0.58706 0.59355 0.59876 0.60360 0.60522 0.60614 0.61222 0.61614 0.62186 0.62299 0.63572 0.64094 0.64243 0.65386 0.65907 0.66303 0.66846 0.67051 0.67557 0.68328 0.68994 0.69031 0.69256 0.69913 0.70295 0.70946 0.71171 0.71662 0.72371 0.72676 0.72800 0.73231 0.73468 0.74064 0.74738 0.75016 0.75604 0.75881 0.76233 0.77068 0.77291 0.77922 0.78748 0.79160 0.79838 0.80436 0.80879 0.81645 0.82176 0.82577 0.84370 0.84798 0.85057 0.85516 0.86482 0.86758 0.87178 0.87695 0.88755 0.89218 0.90582 0.90744 0.91705 0.91992 0.93041 0.93827 0.94380 0.94986 0.96804 0.97659 0.98309 0.99497 1.01031 1.01305 1.02127 1.03114 1.03537 1.04374 1.05877 1.06386 1.06951 1.07466 1.07830 1.09011 1.09872 1.11021 1.11169 1.12476 1.13727 1.15217 1.16483 1.17606 1.18517 1.19214 1.19983 1.21420 1.21727 1.23751 1.25104 1.27468 1.27850 1.28568 1.29574 1.30634 1.31765 1.33243 1.33545 1.34866 1.35945 1.38388 1.39891 1.41196 1.42340 1.43322 1.44451 1.44953 1.45462 1.46047 1.47351 1.47519 1.48251 1.49114 1.49678 1.50359 1.50510 1.50907 1.51798 1.52245 1.52811 1.53288 1.53607 1.54231 1.54507 1.55298 1.55715 1.56565 1.56728 1.56907 1.57619 1.59245 1.60362 1.61047 1.61137 1.61826 1.62520 1.62683 1.63655 1.64617 1.64885 1.65991 1.66164 1.66478 1.67072 1.67729 1.68864 1.69861 1.70373 1.70657 1.72151 1.72351 1.72791 1.73875 1.74479 1.74830 1.75542 1.75949 1.76334 1.77493 1.78785 1.79484 1.79798 1.80924 1.81772 1.82950 1.84211 1.84663 1.85740 1.86339 1.86453 1.87182 1.88540 1.89157 1.91443 1.91945 1.92678 1.93216 1.93574 1.94668 1.95092 1.96161 1.97948 1.98283 1.99440 1.99974 2.00463 2.01455 2.02481 2.03057 2.04670 2.05159 2.06453 2.06771 2.07338 2.08303 2.08788 2.11033 2.11782 2.13960 2.14928 2.16275 2.17065 2.17786 2.18564 2.19578 2.20476 2.21302 2.22242 2.22989 2.23687 2.25797 2.26391 2.28800 2.30543 2.32133 2.34060 2.36016 2.36584 2.37444 2.39254 2.41418 2.41692 2.43390 2.44551 2.46519 2.47095 2.47713 2.48252 2.48514 2.50153 2.51393 2.53106 2.53145 2.53654 2.53771 2.54412 2.54745 2.56307 2.57128 2.58209 2.58635 2.58910 2.59814 2.60875 2.63078 2.63471 2.63742 2.65266 2.66651 2.67170 2.67591 2.70241 2.71374 2.71933 2.72380 2.72933 2.73052 2.73838 2.74842 2.75879 2.77978 2.78200 2.78787 2.79236 2.79822 2.80702 2.81192 2.81657 2.82852 2.83558 2.84623 2.86550 2.88065 2.88383 2.89121 2.89600 2.91337 2.92810 2.93326 2.94522 2.95123 2.96006 2.97435 2.97726 3.00881 3.01283 3.02039 3.03015 3.03299 3.04966 3.05710 3.06745 3.07376 3.09939 3.16025 3.17521 3.18363 3.21038 3.23034 3.24042 3.24507 3.26528 3.27182 3.30036 3.33750 3.35995 3.37715 3.42066 3.42817 3.44151 3.44968 3.49247 3.54162 3.56610 3.60250 3.61830 3.67867 3.68466 3.72755 3.73127 3.74645 3.75906 3.77275 3.77864 3.79926 3.80486 3.81680 3.82393 3.82807 3.83886 3.84219 3.85274 3.85456 3.85886 3.86466 3.89878 3.94571 3.99129 4.00212 4.00813 4.02695 4.05185 4.07429 4.10471 4.13628 4.16077 4.21733 4.25899 4.29391 4.29997 4.33530 4.37524 4.43765 4.47871 4.59937 4.76747 4.87066 4.88580 4.89770 4.98797 5.10341 5.11882 5.27131 5.43642 5.78324 6.36597 6.40105 6.43373 6.49251 6.59219 6.66760 23.58871 23.67136 23.75960 23.84409 23.87437 23.89712 23.93201 23.94595 23.95205 23.96563 23.98471 23.99132 23.99957 24.01636 24.08888 24.10527 24.10858 24.19207 35.50306 35.56930 35.65977 50.03457 66.76588 66.83094 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.089520 -0.119574 -0.490064 -0.017687 0.076732 -0.171324 1.112449 -1.209296 0.612458 0.335789 -0.314146 -0.637721 -0.668364 -0.645514 0.081135 -0.488576 0.115440 -0.511778 -0.544602 1.110871 -0.698747 -0.060380 -0.200384 -0.291353 0.167932 0.165142 0.169598 0.152281 0.153988 0.149801 0.150375 0.150726 0.155130 0.157498 0.165076 0.154018 0.152974 0.162163 0.163186 0.308922 0.190876 0.252931 0.202671 0.187500 0.201370 0.00000 -4.3853 -1.8481 -1.5541 5.0062 -88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589 39.0155 -17.2788 -21.7367 -9.6514 -1.0542 -3.8589 -306.3835 -34.9377 -3.6849 -13.4227 68.3428 28.3868 -22.0388 -18.2192 -24.5312 -7.2266 -7798.7677 -2038.3991 -698.6349 -402.1035 -161.3780 84.0087 -14.2786 8.4396 18.7643 -1854.5152 -1795.7874 -493.2682 31.5321 15.2967 -5.2706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-24T00:00:00.000 0 Wavefunction inpyrfluxam CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1247999 RMSD=2.726e-09 Dipole=-1.7273904,0.7084518,0.6272881 Quadrupole=29.0718082,-12.672352,-16.3994562,6.8793864,1.5927009,-2.6314419 PG=C01 [X(C18H21F2N3O1)] 0 -1.5368761857 2.4510629076 -0.2205589674 0 -1.5081796356 1.6932325101 1.8453664706 0 -1.2510641472 -2.183784846 -0.945478198 0 -0.3147965622 -0.6570893415 0.4664690006 0 -4.8685125831 -0.3063687386 -0.1753024001 0 -4.4326682019 0.8816018938 0.2832748877 0 4.3391201838 0.5816498467 0.0652346683 0 3.3922655788 1.8042702262 0.2708285412 0 1.9363656391 1.3159323485 0.0419738283 0 3.3904113646 -0.5931142141 0.2596931338 0 2.0571870607 -0.1773383518 0.2626727245 0 4.9308550157 0.5471375413 -1.3589627361 0 5.485435484 0.5770180468 1.0871375204 0 1.3842161495 1.6406219705 -1.3573058672 0 1.031834734 -1.1150329763 0.4061918078 0 3.7147323909 -1.9424107414 0.3794910867 0 1.3507508127 -2.4703759309 0.5431023515 0 2.6850839382 -2.8767147701 0.520010793 0 -1.3583985282 -1.1772887898 -0.2279427347 0 -2.6730580036 -0.5124628654 -0.0817777309 0 -3.1062828664 0.7728231609 0.3494009747 0 -3.8565973675 -1.160832255 -0.4109469759 0 -2.3628830884 1.9839888751 0.7845127099 0 -6.2964086907 -0.5444093034 -0.3575186384 0 3.6539420703 2.6350041603 -0.3890907719 0 3.4922865909 2.1598782974 1.2999877347 0 1.2657837002 1.7658905038 0.7811161141 0 5.576766126 1.4155790422 -1.522142596 0 5.5302879779 -0.3569148063 -1.5035143512 0 4.1456841133 0.5578631139 -2.118229182 0 5.0994840084 0.5569531584 2.1103246154 0 6.1331951479 -0.2937799661 0.9483343065 0 6.1001770184 1.4753478293 0.9712701676 0 1.3154027345 2.7234330906 -1.4961658642 0 0.3863416691 1.2177874192 -1.4937557408 0 2.0356549926 1.2374947114 -2.1366628864 0 4.7499385398 -2.2656131366 0.3685954496 0 0.5598330988 -3.1963177496 0.676504604 0 2.9196517542 -3.9299933368 0.6265860847 0 -0.4622375702 0.2012921963 0.9796855113 0 -4.0265121021 -2.1598629065 -0.7776920685 0 -3.0212747828 2.7923195274 1.0960572866 0 -6.6959020167 0.1657067034 -1.0815360218 0 -6.4302796587 -1.559440928 -0.7254366654 0 -6.8108516748 -0.4276802587 0.596277351 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5369,2.4511,-.2206;-1.5082,1.6932,1.8454;-1.2511,-2.1838,-.9455;-.3148,-.6571,.4665;-4.8685,-.3064,-.1753;-4.4327,.8816,.2833;4.3391,.5817,.0652;3.3923,1.8043,.2708;1.9364,1.3159,.042;3.3904,-.5931,.2597;2.0572,-.1773,.2627;4.9309,.5471,-1.359;5.4854,.577,1.0871;1.3842,1.6406,-1.3573;1.0318,-1.115,.4062;3.7147,-1.9424,.3795;1.3508,-2.4704,.5431;2.6851,-2.8767,.52;-1.3584,-1.1773,-.2279;-2.6731,-.5125,-.0818;-3.1063,.7728,.3494;-3.8566,-1.1608,-.4109;-2.3629,1.984,.7845;-6.2964,-.5444,-.3575;3.6539,2.635,-.3891;3.4923,2.1599,1.3;1.2658,1.7659,.7811;5.5768,1.4156,-1.5221;5.5303,-.3569,-1.5035;4.1457,.5579,-2.1182;5.0995,.557,2.1103;6.1332,-.2938,.9483;6.1002,1.4753,.9713;1.3154,2.7234,-1.4962;.3863,1.2178,-1.4938;2.0357,1.2375,-2.1367;4.7499,-2.2656,.3686;.5598,-3.1963,.6765;2.9197,-3.93,.6266;-.4622,.2013,.9797;-4.0265,-2.1599,-.7777;-3.0213,2.7923,1.0961;-6.6959,.1657,-1.0815;-6.4303,-1.5594,-.7254;-6.8109,-.4277,.5963; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #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 inpyrfluxam CONF8 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 678 A 654 A 654 1032 678 88 88 2126.8126869605 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503184925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200722 0.000000 4.699895 4.783951 0.000000 3.409706 2.974817 2.280568 0.000000 4.324960 4.401516 4.147746 4.612072 0.000000 3.332067 3.413430 4.585743 4.399772 1.345930 0.000000 6.172821 6.212520 6.318175 4.832640 9.253482 8.779623 0.000000 4.995622 5.148384 6.240553 4.454085 8.537815 7.879154 1.560001 0.000000 3.663448 3.906337 4.835576 3.023366 6.998960 6.388385 2.512557 1.552576 0.000000 5.811697 5.633643 5.052323 3.711525 8.275341 7.960899 1.522476 2.397411 2.409587 0.000000 4.478761 4.326176 4.053391 2.428580 6.940734 6.575713 2.412937 2.389409 1.514319 1.396555 0.000000 6.837576 7.283023 6.770896 5.683241 9.907428 9.512328 1.542621 2.569798 3.394206 2.508623 3.378244 0.000000 7.384780 7.122605 7.558703 5.962461 10.467969 9.955287 1.535691 2.560052 3.772832 2.538306 3.605785 2.508358 0.000000 3.237559 4.315765 4.662659 3.390026 6.654662 6.091286 3.446230 2.590341 1.538920 3.410144 2.526302 3.711382 4.891478 0.000000 4.439384 4.050833 2.860222 1.423644 5.983826 5.819145 3.732710 3.756633 2.619241 2.420071 1.396859 4.591399 4.812617 3.290552 0.000000 6.873286 6.530352 5.145186 4.230451 8.755371 8.623482 2.619065 3.762102 3.727373 1.392888 2.424167 3.270937 3.159695 4.613664 2.807705 0.000000 5.756920 5.215842 3.011220 2.463317 6.624067 6.689634 4.298089 4.744946 3.863962 2.786512 2.415722 5.053750 5.165095 4.529125 1.399073 2.427741 0.000000 6.838026 6.342274 4.256885 3.732142 8.009180 8.052539 3.860433 4.740656 4.285719 2.404180 2.783363 4.505196 4.482396 5.061907 2.418617 1.397443 1.395023 0.000000 3.632746 3.544141 1.240730 1.357174 3.616929 3.735172 5.970053 5.630921 4.140589 4.809391 3.592608 6.618728 7.186452 4.091212 2.473705 5.166338 3.099367 4.449408 0.000000 3.176894 3.152129 2.358254 2.425467 2.207089 2.274403 7.098545 6.502287 4.960356 6.073612 4.754595 7.782895 8.313504 4.766993 3.785160 6.562117 4.518289 5.887404 1.480435 0.000000 2.367357 2.374658 3.722913 3.138591 2.132000 1.332480 7.453276 6.580364 5.081120 6.639342 5.250881 8.219795 8.625556 4.881650 4.548763 7.341638 5.515524 6.847493 2.681672 1.423221 0.000000 4.296876 4.330324 2.849730 3.683472 1.345217 2.232787 8.392424 7.861467 6.316480 7.300082 6.032733 9.001956 9.619665 6.017464 4.956469 7.652496 5.453585 6.826751 2.504947 1.389065 2.209100 0.000000 1.382250 1.393007 4.647510 3.357247 3.527770 2.398021 6.884821 5.780822 4.413752 6.325922 4.947795 7.736772 7.979176 4.329670 4.612068 7.246935 5.804371 7.012729 3.468102 2.660628 1.486233 3.681060 0.000000 5.625368 5.725983 5.337485 6.039150 1.459025 2.432623 10.703327 9.989070 8.449795 9.706586 8.384625 11.324567 11.922939 8.047729 7.389994 10.135114 7.937223 9.320779 4.980087 3.633968 3.523030 2.517044 4.813487 0.000000 5.196810 5.703265 6.898506 5.226925 9.018293 8.301793 2.211819 1.092743 2.208130 3.303198 3.299044 2.632555 3.125528 2.660431 4.644427 4.641890 5.677903 5.669585 6.299453 7.073325 7.050796 8.415287 6.164686 10.446011 0.000000 5.262065 5.051718 6.812408 4.808736 8.840917 8.091514 2.175442 1.093449 2.171574 2.944751 2.932254 3.426431 2.554094 3.431442 4.192581 4.210175 5.157354 5.160156 6.082796 6.860186 6.809453 8.243817 5.880448 10.289755 1.762062 0.000000 3.054131 2.971999 4.991551 2.909995 6.545119 5.788106 3.370506 2.187188 1.094748 3.217270 2.161305 4.415659 4.394602 2.145359 2.914622 4.462079 4.243798 4.861725 4.070238 4.631409 4.504168 6.018763 3.635217 7.988788 2.797864 2.319864 0.000000 7.305495 7.849437 7.739976 6.554467 10.671595 10.184961 2.178755 2.852695 3.963446 3.462648 4.255630 1.094541 2.742238 4.201820 5.547871 4.284796 6.101237 5.563812 7.516277 8.593695 8.905681 9.841798 8.287447 12.090086 2.543237 3.586566 4.900233 0.000000 7.712038 8.059661 7.045253 6.175431 10.483404 10.197403 2.181916 3.519965 4.254789 2.782762 3.900525 1.094315 2.754218 4.604502 4.945483 3.058717 5.111153 4.305721 7.053658 8.327089 8.905052 9.484387 8.545001 11.883569 3.703268 4.283377 5.283165 1.773201 0.000000 6.283061 6.997523 6.165782 5.296476 9.261620 8.914043 2.192145 2.797993 3.181546 2.747672 3.251313 1.092288 3.474144 3.062201 4.343655 3.560294 4.905565 4.570557 6.072797 7.196386 7.663317 8.360935 7.267819 10.646709 2.747043 3.831134 4.261380 1.771720 1.769695 0.000000 7.284363 6.709885 7.561682 5.787106 10.263059 9.711098 2.182007 2.802524 3.854795 2.769191 3.634360 3.473397 1.093743 5.196346 4.716500 3.340680 5.066943 4.488708 7.083737 8.146249 8.395360 9.461448 7.712401 11.711943 3.557382 2.410207 4.233861 3.762958 3.752410 4.334790 0.000000 8.229852 7.946288 7.854039 6.476171 11.058946 10.651821 2.182876 3.517602 4.585416 2.843711 4.134916 2.734298 1.094143 5.622338 5.195407 2.981699 5.270062 4.329490 7.634670 8.868994 9.320103 10.119060 8.797637 12.500525 4.063641 3.621947 5.287901 3.055287 2.525677 3.752240 1.772717 0.000000 7.790832 7.661502 8.432314 6.778938 11.171450 10.571977 2.172767 2.816308 4.269231 3.482486 4.424845 2.767467 1.094682 5.262116 5.719920 4.209706 6.189436 5.550400 8.006556 9.057039 9.254143 10.392176 8.480388 12.630140 3.029761 2.716198 4.846848 2.548458 3.131536 3.769194 1.772648 1.769585 0.000000 3.136376 4.494415 5.565141 4.235259 7.011789 6.292779 4.020954 2.877584 2.175437 4.288145 3.472497 4.222154 5.354412 1.093845 4.293390 5.571801 5.579921 6.107590 4.896247 5.327226 5.173229 6.558567 4.390679 8.361518 2.588861 3.588160 2.470903 4.457620 5.220522 3.617616 5.658593 6.187914 5.526303 0.000000 2.615486 3.868462 3.814761 2.801649 5.628043 5.147205 4.296461 3.534586 2.184187 3.921528 2.796988 4.595709 5.750857 1.092319 3.077095 4.957226 4.322201 5.109248 3.222234 3.787793 3.974122 4.983256 3.651823 7.003965 3.729075 4.282456 2.499775 5.194269 5.379588 3.867573 5.969909 6.424559 6.228210 1.769217 0.000000 4.231688 5.350048 4.891482 3.986272 7.341524 6.915343 3.253373 2.820929 2.182308 3.305906 2.785503 3.076295 4.767610 1.092832 3.606682 4.388864 4.625856 4.940283 4.581920 5.427420 5.730267 6.591563 5.332697 8.704242 2.761502 3.844884 3.063550 3.598447 3.893004 2.216859 5.280823 5.352742 5.122125 1.771161 1.770297 0.000000 7.881508 7.550984 6.143738 5.314929 9.831026 9.707343 2.892699 4.291478 4.566217 2.158107 3.409255 3.305867 3.022881 5.437416 3.892242 1.084542 3.409818 2.158702 6.233144 7.640501 8.423341 8.712100 8.296043 11.203195 5.078518 4.694055 5.344392 4.220155 2.785116 3.810700 3.335069 2.477422 4.022580 6.337504 5.885865 5.090719 0.000000 6.090470 5.436048 2.633515 2.693840 6.208407 6.458260 5.378634 5.761348 4.760029 3.868149 3.395226 6.104295 6.218379 5.311495 2.151186 3.407916 1.081822 2.154838 2.928159 4.269620 5.413084 4.983032 5.948909 7.423602 6.686802 6.138147 5.013264 7.160535 6.125366 5.895993 6.062286 6.289752 7.253052 6.350971 4.921834 5.454416 4.303255 0.000000 7.829187 7.260288 4.787014 4.604258 8.627235 8.793516 4.762870 5.764695 5.369205 3.389836 3.867648 5.294530 5.206583 6.109431 3.396532 2.154923 2.144505 1.084332 5.158422 6.592397 7.648869 7.393394 7.931286 9.867442 6.683560 6.153691 5.933149 6.344481 4.911175 5.401668 5.204406 4.863376 6.281104 7.165736 6.116629 5.926207 2.487302 2.471743 0.000000 2.767111 2.017247 3.164979 1.010915 4.583337 4.088047 4.902441 4.234290 2.806247 3.999047 2.646690 5.888492 5.960498 3.307959 2.072163 4.733157 3.258119 4.426179 2.040087 2.554188 2.777568 3.912917 2.613150 6.031728 4.973875 4.424581 2.339542 6.648549 6.510625 5.563916 5.686615 6.614062 6.684951 3.956140 2.805577 4.126113 5.798779 3.560941 5.350642 0.000000 5.269660 5.297998 2.780618 4.193220 2.123035 3.246709 8.843654 8.476556 6.950462 7.651250 6.482604 9.375508 10.072003 6.637441 5.299068 7.830276 5.545798 6.873386 2.895947 2.242780 3.273806 1.077699 4.730714 2.817564 9.062623 8.916796 6.771249 10.274286 9.752429 8.715955 9.950153 10.472874 10.900617 7.273159 5.603084 7.080869 8.851624 4.921736 7.304420 4.622497 0.000000 2.013299 2.014675 5.662431 4.429427 3.824985 2.510675 7.754036 6.541463 5.279111 7.298656 5.941731 8.619996 8.790436 5.172403 5.671950 8.264680 6.864134 8.064261 4.502879 3.525640 2.154782 4.312335 1.088089 4.896238 6.840244 6.547370 4.419459 9.092672 9.476533 8.166378 8.483650 9.661788 9.216880 5.052835 4.560497 6.200040 9.300733 6.990289 8.983568 3.643575 5.389392 0.000000 5.707861 6.149192 5.931685 6.617539 2.093673 2.738146 11.102243 10.309457 8.780737 10.203353 8.862344 11.636320 12.379713 8.218256 7.973177 10.721943 8.621891 9.991205 5.569668 4.200322 3.911718 3.204847 5.056020 1.089982 10.662841 10.651177 8.331777 12.344015 12.244628 10.898097 12.225882 12.996816 13.025698 8.419910 7.171818 8.860142 11.790736 8.187772 10.590152 6.565704 3.553342 5.014369 0.000000 6.347002 6.435525 5.221350 6.295555 2.076525 3.311592 11.008606 10.430220 8.880171 9.917169 8.655845 11.572139 12.240676 8.467940 7.560505 10.212189 7.936210 9.293880 5.110530 3.953122 4.200439 2.623287 5.601746 1.087922 10.926940 10.788559 8.518035 12.395751 12.046022 10.875378 12.060519 12.737516 13.003888 8.884404 7.400651 9.026985 11.255792 7.314812 9.740057 6.451756 2.478172 5.820393 1.781431 0.000000 6.063761 5.846095 6.030933 6.501401 2.093498 2.732754 11.208150 10.449456 8.936512 10.208155 8.877842 11.943237 12.347026 8.674877 7.875044 10.636227 8.413512 9.806956 5.565114 4.193839 3.902049 3.206186 5.063201 1.089956 10.948191 10.646376 8.371258 12.701905 12.518700 11.330733 12.046491 12.949526 13.055910 8.963473 7.673030 9.407574 11.708190 7.873931 10.341654 6.391206 3.555390 4.997907 1.783362 1.781192 0.000000 C18H21F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6532,-2.4012,.4061;-1.5975,-1.7438,-1.6934;-1.3441,2.2613,.9108;-.4031,.6627,-.4159;-4.9656,.3713,.1921;-4.5329,-.84,-.2041;4.2379,-.584,.0952;3.2851,-1.8092,-.0618;1.8302,-1.3015,.1274;3.2992,.5859,-.1658;1.9633,.1787,-.1634;4.8147,-.4847,1.5225;5.395,-.6356,-.9132;1.261,-1.5551,1.5345;.9458,1.1147,-.363;3.6338,1.9258,-.3467;1.2752,2.4599,-.5613;2.6119,2.8587,-.5431;-1.4505,1.2221,.2413;-2.768,.5592,.1128;-3.2052,-.7427,-.2609;-3.9506,1.2299,.3975;-2.4653,-1.9779,-.6292;-6.3938,.6267,.3471;3.5342,-2.6089,.64;3.3937,-2.2145,-1.0716;1.1645,-1.7823,-.5966;5.453,-1.3483,1.7342;5.4186,.4215,1.63;4.0214,-.4541,2.2727;5.0201,-.6623,-1.9403;6.0471,.2369,-.8093;6.0025,-1.5311,-.7476;1.1835,-2.6296,1.7244;.2646,-1.1201,1.6396;1.9068,-1.119,2.3007;4.6709,2.2428,-.34;.4906,3.1835,-.738;2.8547,3.9041,-.6976;-.5508,-.2184,-.8889;-4.1177,2.2464,.714;-3.1258,-2.7962,-.9088;-6.8057,-.0454,1.0999;-6.5248,1.659,.6644;-6.8988,.4674,-.6056; 0.5201933 0.1319754 0.1146029 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= 654 RedAO= T EigKep= 1.54D-06 NBF= 654 NBsUse= 650 1.00D-06 EigRej= 7.22D-07 NBFU= 650 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= 676 675 676 676 676 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.12479991390 -1138.12479991 1 1.133456470011e+03 -6.912930407656e+03 2.514574104013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323688462 LenY= 11323228100 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 4.5828 270.54 0.3966 0.000 87 89 -0.12186 88 89 0.68617 -1137.95638490 2 Singlet-A 4.6690 265.55 0.0240 0.000 84 89 0.10213 87 89 0.64234 88 89 0.13942 88 91 0.20113 3 Singlet-A 5.0748 244.31 0.0260 0.000 84 89 -0.41228 85 89 -0.24847 86 89 0.41399 87 92 0.14248 88 91 0.21937 4 Singlet-A 5.2879 234.47 0.0124 0.000 84 89 0.13853 86 89 -0.15776 87 89 -0.23876 87 90 0.24234 87 92 0.36471 88 91 0.43272 5 Singlet-A 5.3328 232.49 0.0406 0.000 88 90 0.69085 6 Singlet-A 5.5642 222.82 0.1348 0.000 84 89 0.28884 85 89 0.25518 86 89 0.40418 88 92 0.38107 7 Singlet-A 5.6216 220.55 0.0124 0.000 85 89 -0.10641 87 90 0.59763 87 91 -0.14262 87 92 -0.14801 88 91 -0.15368 88 92 0.21552 8 Singlet-A 5.6359 219.99 0.1207 0.000 84 89 -0.10417 85 89 -0.21058 86 89 -0.28109 87 90 -0.25905 87 91 -0.33686 87 92 0.11174 88 92 0.38434 9 Singlet-A 5.7635 215.12 0.0246 0.000 84 89 -0.38977 85 89 0.46917 86 89 -0.10864 86 90 0.28008 10 Singlet-A 5.8830 210.75 0.0974 0.000 87 91 -0.15870 87 92 -0.27302 88 91 0.24176 88 93 0.54447 88 96 -0.11428 PT16295.500S 2021-12-24T23:46:50.000 -24.70536 -24.70020 -19.10525 -14.41520 -14.35757 -14.35545 -10.35098 -10.29905 -10.22844 -10.22600 -10.21948 -10.20856 -10.19960 -10.18053 -10.17567 -10.17436 -10.17382 -10.17368 -10.17308 -10.17044 -10.15559 -10.15019 -10.14984 -10.14980 -1.26730 -1.21019 -1.08051 -1.05450 -0.94880 -0.87600 -0.87235 -0.82353 -0.81504 -0.78122 -0.75816 -0.74232 -0.72820 -0.70144 -0.68197 -0.67800 -0.65593 -0.62932 -0.61802 -0.60369 -0.59139 -0.57868 -0.56574 -0.56168 -0.55440 -0.54572 -0.51838 -0.49690 -0.49381 -0.48473 -0.48115 -0.47309 -0.45541 -0.44990 -0.44771 -0.44108 -0.43862 -0.43350 -0.43043 -0.42468 -0.42105 -0.41434 -0.40919 -0.40212 -0.39944 -0.39159 -0.38540 -0.38384 -0.37738 -0.36839 -0.36297 -0.34429 -0.34190 -0.33370 -0.32940 -0.32441 -0.31844 -0.30625 -0.29905 -0.28716 -0.28307 -0.27118 -0.24265 -0.23698 -0.04578 -0.02109 -0.01032 -0.00815 0.00564 0.01323 0.01689 0.02383 0.02505 0.03132 0.03705 0.03984 0.04072 0.04691 0.04927 0.05198 0.05556 0.05613 0.06358 0.06506 0.06809 0.07315 0.07419 0.07673 0.07986 0.08338 0.08622 0.08916 0.09259 0.09954 0.10409 0.10528 0.10783 0.11136 0.11623 0.11882 0.12434 0.13089 0.13275 0.13472 0.13867 0.13939 0.14738 0.14807 0.14864 0.15182 0.15340 0.15744 0.16031 0.16175 0.16594 0.16784 0.17079 0.17445 0.17731 0.18164 0.18348 0.18545 0.18808 0.19058 0.19098 0.19544 0.19856 0.19935 0.20252 0.20419 0.20769 0.21044 0.21393 0.21478 0.21524 0.21891 0.22095 0.22381 0.22857 0.22919 0.23171 0.23702 0.23933 0.23989 0.24275 0.24548 0.24863 0.24975 0.25252 0.25344 0.25766 0.25986 0.26174 0.26563 0.26859 0.27101 0.27453 0.27602 0.28083 0.28303 0.28590 0.28976 0.29361 0.29421 0.29585 0.29878 0.30371 0.30545 0.31209 0.31752 0.31925 0.32263 0.32395 0.32937 0.33412 0.33803 0.34094 0.34653 0.34948 0.35224 0.35797 0.36257 0.36463 0.36727 0.37527 0.37724 0.38132 0.38192 0.38616 0.38873 0.39779 0.39880 0.40673 0.40877 0.42436 0.42780 0.43474 0.43936 0.44468 0.44847 0.45328 0.45813 0.46391 0.46886 0.47973 0.48365 0.49081 0.49363 0.50535 0.51160 0.51614 0.52221 0.52355 0.53645 0.53890 0.54777 0.54837 0.55173 0.55936 0.56382 0.57000 0.58177 0.58706 0.59355 0.59876 0.60360 0.60522 0.60614 0.61222 0.61614 0.62186 0.62299 0.63572 0.64094 0.64243 0.65386 0.65907 0.66303 0.66846 0.67051 0.67557 0.68328 0.68994 0.69031 0.69256 0.69913 0.70295 0.70946 0.71171 0.71662 0.72371 0.72676 0.72800 0.73231 0.73468 0.74064 0.74738 0.75016 0.75604 0.75881 0.76233 0.77068 0.77291 0.77922 0.78748 0.79160 0.79838 0.80436 0.80879 0.81645 0.82176 0.82577 0.84370 0.84798 0.85057 0.85516 0.86482 0.86758 0.87178 0.87695 0.88755 0.89218 0.90582 0.90744 0.91705 0.91992 0.93041 0.93827 0.94380 0.94986 0.96804 0.97659 0.98309 0.99497 1.01031 1.01305 1.02127 1.03114 1.03537 1.04374 1.05877 1.06386 1.06951 1.07466 1.07830 1.09011 1.09872 1.11021 1.11169 1.12476 1.13727 1.15217 1.16483 1.17606 1.18517 1.19214 1.19983 1.21420 1.21727 1.23751 1.25104 1.27468 1.27850 1.28568 1.29574 1.30634 1.31765 1.33243 1.33545 1.34866 1.35945 1.38388 1.39891 1.41196 1.42340 1.43322 1.44451 1.44953 1.45462 1.46047 1.47351 1.47519 1.48251 1.49114 1.49678 1.50359 1.50510 1.50907 1.51798 1.52245 1.52811 1.53288 1.53607 1.54231 1.54507 1.55298 1.55715 1.56565 1.56728 1.56907 1.57619 1.59245 1.60362 1.61047 1.61137 1.61826 1.62520 1.62683 1.63655 1.64617 1.64885 1.65991 1.66164 1.66478 1.67072 1.67729 1.68864 1.69861 1.70373 1.70657 1.72151 1.72351 1.72791 1.73875 1.74479 1.74830 1.75542 1.75949 1.76334 1.77493 1.78785 1.79484 1.79798 1.80924 1.81772 1.82950 1.84211 1.84663 1.85740 1.86339 1.86453 1.87182 1.88540 1.89157 1.91443 1.91945 1.92678 1.93216 1.93574 1.94668 1.95092 1.96161 1.97948 1.98283 1.99440 1.99974 2.00463 2.01455 2.02481 2.03057 2.04670 2.05159 2.06453 2.06771 2.07338 2.08303 2.08788 2.11033 2.11782 2.13960 2.14928 2.16275 2.17065 2.17786 2.18564 2.19578 2.20476 2.21302 2.22242 2.22989 2.23687 2.25797 2.26391 2.28800 2.30543 2.32133 2.34060 2.36016 2.36584 2.37444 2.39254 2.41418 2.41692 2.43390 2.44551 2.46519 2.47095 2.47713 2.48252 2.48514 2.50153 2.51393 2.53106 2.53145 2.53654 2.53771 2.54412 2.54745 2.56307 2.57128 2.58209 2.58635 2.58910 2.59814 2.60875 2.63078 2.63471 2.63742 2.65266 2.66651 2.67170 2.67591 2.70241 2.71374 2.71933 2.72380 2.72933 2.73052 2.73838 2.74842 2.75879 2.77978 2.78200 2.78787 2.79236 2.79822 2.80702 2.81192 2.81657 2.82852 2.83558 2.84623 2.86550 2.88065 2.88383 2.89121 2.89600 2.91337 2.92810 2.93326 2.94522 2.95123 2.96006 2.97435 2.97726 3.00881 3.01283 3.02039 3.03015 3.03299 3.04966 3.05710 3.06745 3.07376 3.09939 3.16025 3.17521 3.18363 3.21038 3.23034 3.24042 3.24507 3.26528 3.27182 3.30036 3.33750 3.35995 3.37715 3.42066 3.42817 3.44151 3.44968 3.49247 3.54162 3.56610 3.60250 3.61830 3.67867 3.68466 3.72755 3.73127 3.74645 3.75906 3.77275 3.77864 3.79926 3.80486 3.81680 3.82393 3.82807 3.83886 3.84219 3.85274 3.85456 3.85886 3.86466 3.89878 3.94571 3.99129 4.00212 4.00813 4.02695 4.05185 4.07429 4.10471 4.13628 4.16077 4.21733 4.25899 4.29391 4.29997 4.33530 4.37524 4.43765 4.47871 4.59937 4.76747 4.87066 4.88580 4.89770 4.98797 5.10341 5.11882 5.27131 5.43642 5.78324 6.36597 6.40105 6.43373 6.49251 6.59219 6.66760 23.58871 23.67136 23.75960 23.84409 23.87437 23.89712 23.93201 23.94595 23.95205 23.96563 23.98471 23.99132 23.99957 24.01636 24.08888 24.10527 24.10858 24.19207 35.50306 35.56930 35.65977 50.03457 66.76588 66.83094 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.089520 -0.119574 -0.490064 -0.017687 0.076732 -0.171324 1.112449 -1.209296 0.612458 0.335789 -0.314146 -0.637721 -0.668364 -0.645514 0.081135 -0.488576 0.115440 -0.511778 -0.544602 1.110871 -0.698747 -0.060380 -0.200384 -0.291353 0.167932 0.165142 0.169598 0.152281 0.153988 0.149801 0.150375 0.150726 0.155130 0.157498 0.165076 0.154018 0.152974 0.162163 0.163186 0.308922 0.190876 0.252931 0.202671 0.187500 0.201370 0.00000 -4.3853 -1.8481 -1.5541 5.0062 -88.3580 -144.6522 -149.1102 -9.6514 -1.0542 -3.8589 39.0155 -17.2788 -21.7367 -9.6514 -1.0542 -3.8589 -306.3835 -34.9377 -3.6849 -13.4227 68.3428 28.3868 -22.0388 -18.2192 -24.5312 -7.2266 -7798.7677 -2038.3991 -698.6349 -402.1035 -161.3780 84.0087 -14.2786 8.4396 18.7643 -1854.5152 -1795.7874 -493.2682 31.5321 15.2967 -5.2706 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum inpyrfluxam CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.1247999 RMSD=2.838e-09 PG=C01 [X(C18H21F2N3O1)] 0 -1.5368761857 2.4510629076 -0.2205589674 0 -1.5081796356 1.6932325101 1.8453664706 0 -1.2510641472 -2.183784846 -0.945478198 0 -0.3147965622 -0.6570893415 0.4664690006 0 -4.8685125831 -0.3063687386 -0.1753024001 0 -4.4326682019 0.8816018938 0.2832748877 0 4.3391201838 0.5816498467 0.0652346683 0 3.3922655788 1.8042702262 0.2708285412 0 1.9363656391 1.3159323485 0.0419738283 0 3.3904113646 -0.5931142141 0.2596931338 0 2.0571870607 -0.1773383518 0.2626727245 0 4.9308550157 0.5471375413 -1.3589627361 0 5.485435484 0.5770180468 1.0871375204 0 1.3842161495 1.6406219705 -1.3573058672 0 1.031834734 -1.1150329763 0.4061918078 0 3.7147323909 -1.9424107414 0.3794910867 0 1.3507508127 -2.4703759309 0.5431023515 0 2.6850839382 -2.8767147701 0.520010793 0 -1.3583985282 -1.1772887898 -0.2279427347 0 -2.6730580036 -0.5124628654 -0.0817777309 0 -3.1062828664 0.7728231609 0.3494009747 0 -3.8565973675 -1.160832255 -0.4109469759 0 -2.3628830884 1.9839888751 0.7845127099 0 -6.2964086907 -0.5444093034 -0.3575186384 0 3.6539420703 2.6350041603 -0.3890907719 0 3.4922865909 2.1598782974 1.2999877347 0 1.2657837002 1.7658905038 0.7811161141 0 5.576766126 1.4155790422 -1.522142596 0 5.5302879779 -0.3569148063 -1.5035143512 0 4.1456841133 0.5578631139 -2.118229182 0 5.0994840084 0.5569531584 2.1103246154 0 6.1331951479 -0.2937799661 0.9483343065 0 6.1001770184 1.4753478293 0.9712701676 0 1.3154027345 2.7234330906 -1.4961658642 0 0.3863416691 1.2177874192 -1.4937557408 0 2.0356549926 1.2374947114 -2.1366628864 0 4.7499385398 -2.2656131366 0.3685954496 0 0.5598330988 -3.1963177496 0.676504604 0 2.9196517542 -3.9299933368 0.6265860847 0 -0.4622375702 0.2012921963 0.9796855113 0 -4.0265121021 -2.1598629065 -0.7776920685 0 -3.0212747828 2.7923195274 1.0960572866 0 -6.6959020167 0.1657067034 -1.0815360218 0 -6.4302796587 -1.559440928 -0.7254366654 0 -6.8108516748 -0.4276802587 0.596277351 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H21F2N3O)] 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5369,2.4511,-.2206;-1.5082,1.6932,1.8454;-1.2511,-2.1838,-.9455;-.3148,-.6571,.4665;-4.8685,-.3064,-.1753;-4.4327,.8816,.2833;4.3391,.5817,.0652;3.3923,1.8043,.2708;1.9364,1.3159,.042;3.3904,-.5931,.2597;2.0572,-.1773,.2627;4.9309,.5471,-1.359;5.4854,.577,1.0871;1.3842,1.6406,-1.3573;1.0318,-1.115,.4062;3.7147,-1.9424,.3795;1.3508,-2.4704,.5431;2.6851,-2.8767,.52;-1.3584,-1.1773,-.2279;-2.6731,-.5125,-.0818;-3.1063,.7728,.3494;-3.8566,-1.1608,-.4109;-2.3629,1.984,.7845;-6.2964,-.5444,-.3575;3.6539,2.635,-.3891;3.4923,2.1599,1.3;1.2658,1.7659,.7811;5.5768,1.4156,-1.5221;5.5303,-.3569,-1.5035;4.1457,.5579,-2.1182;5.0995,.557,2.1103;6.1332,-.2938,.9483;6.1002,1.4753,.9713;1.3154,2.7234,-1.4962;.3863,1.2178,-1.4938;2.0357,1.2375,-2.1367;4.7499,-2.2656,.3686;.5598,-3.1963,.6765;2.9197,-3.93,.6266;-.4622,.2013,.9797;-4.0265,-2.1599,-.7777;-3.0213,2.7923,1.0961;-6.6959,.1657,-1.0815;-6.4303,-1.5594,-.7254;-6.8109,-.4277,.5963; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/inpyrfluxam/water/C #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 inpyrfluxam CONF8 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1269 A 1125 A 1125 1623 1269 88 88 2126.8126869605 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0503184925 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.200722 0.000000 4.699895 4.783951 0.000000 3.409706 2.974817 2.280568 0.000000 4.324960 4.401516 4.147746 4.612072 0.000000 3.332067 3.413430 4.585743 4.399772 1.345930 0.000000 6.172821 6.212520 6.318175 4.832640 9.253482 8.779623 0.000000 4.995622 5.148384 6.240553 4.454085 8.537815 7.879154 1.560001 0.000000 3.663448 3.906337 4.835576 3.023366 6.998960 6.388385 2.512557 1.552576 0.000000 5.811697 5.633643 5.052323 3.711525 8.275341 7.960899 1.522476 2.397411 2.409587 0.000000 4.478761 4.326176 4.053391 2.428580 6.940734 6.575713 2.412937 2.389409 1.514319 1.396555 0.000000 6.837576 7.283023 6.770896 5.683241 9.907428 9.512328 1.542621 2.569798 3.394206 2.508623 3.378244 0.000000 7.384780 7.122605 7.558703 5.962461 10.467969 9.955287 1.535691 2.560052 3.772832 2.538306 3.605785 2.508358 0.000000 3.237559 4.315765 4.662659 3.390026 6.654662 6.091286 3.446230 2.590341 1.538920 3.410144 2.526302 3.711382 4.891478 0.000000 4.439384 4.050833 2.860222 1.423644 5.983826 5.819145 3.732710 3.756633 2.619241 2.420071 1.396859 4.591399 4.812617 3.290552 0.000000 6.873286 6.530352 5.145186 4.230451 8.755371 8.623482 2.619065 3.762102 3.727373 1.392888 2.424167 3.270937 3.159695 4.613664 2.807705 0.000000 5.756920 5.215842 3.011220 2.463317 6.624067 6.689634 4.298089 4.744946 3.863962 2.786512 2.415722 5.053750 5.165095 4.529125 1.399073 2.427741 0.000000 6.838026 6.342274 4.256885 3.732142 8.009180 8.052539 3.860433 4.740656 4.285719 2.404180 2.783363 4.505196 4.482396 5.061907 2.418617 1.397443 1.395023 0.000000 3.632746 3.544141 1.240730 1.357174 3.616929 3.735172 5.970053 5.630921 4.140589 4.809391 3.592608 6.618728 7.186452 4.091212 2.473705 5.166338 3.099367 4.449408 0.000000 3.176894 3.152129 2.358254 2.425467 2.207089 2.274403 7.098545 6.502287 4.960356 6.073612 4.754595 7.782895 8.313504 4.766993 3.785160 6.562117 4.518289 5.887404 1.480435 0.000000 2.367357 2.374658 3.722913 3.138591 2.132000 1.332480 7.453276 6.580364 5.081120 6.639342 5.250881 8.219795 8.625556 4.881650 4.548763 7.341638 5.515524 6.847493 2.681672 1.423221 0.000000 4.296876 4.330324 2.849730 3.683472 1.345217 2.232787 8.392424 7.861467 6.316480 7.300082 6.032733 9.001956 9.619665 6.017464 4.956469 7.652496 5.453585 6.826751 2.504947 1.389065 2.209100 0.000000 1.382250 1.393007 4.647510 3.357247 3.527770 2.398021 6.884821 5.780822 4.413752 6.325922 4.947795 7.736772 7.979176 4.329670 4.612068 7.246935 5.804371 7.012729 3.468102 2.660628 1.486233 3.681060 0.000000 5.625368 5.725983 5.337485 6.039150 1.459025 2.432623 10.703327 9.989070 8.449795 9.706586 8.384625 11.324567 11.922939 8.047729 7.389994 10.135114 7.937223 9.320779 4.980087 3.633968 3.523030 2.517044 4.813487 0.000000 5.196810 5.703265 6.898506 5.226925 9.018293 8.301793 2.211819 1.092743 2.208130 3.303198 3.299044 2.632555 3.125528 2.660431 4.644427 4.641890 5.677903 5.669585 6.299453 7.073325 7.050796 8.415287 6.164686 10.446011 0.000000 5.262065 5.051718 6.812408 4.808736 8.840917 8.091514 2.175442 1.093449 2.171574 2.944751 2.932254 3.426431 2.554094 3.431442 4.192581 4.210175 5.157354 5.160156 6.082796 6.860186 6.809453 8.243817 5.880448 10.289755 1.762062 0.000000 3.054131 2.971999 4.991551 2.909995 6.545119 5.788106 3.370506 2.187188 1.094748 3.217270 2.161305 4.415659 4.394602 2.145359 2.914622 4.462079 4.243798 4.861725 4.070238 4.631409 4.504168 6.018763 3.635217 7.988788 2.797864 2.319864 0.000000 7.305495 7.849437 7.739976 6.554467 10.671595 10.184961 2.178755 2.852695 3.963446 3.462648 4.255630 1.094541 2.742238 4.201820 5.547871 4.284796 6.101237 5.563812 7.516277 8.593695 8.905681 9.841798 8.287447 12.090086 2.543237 3.586566 4.900233 0.000000 7.712038 8.059661 7.045253 6.175431 10.483404 10.197403 2.181916 3.519965 4.254789 2.782762 3.900525 1.094315 2.754218 4.604502 4.945483 3.058717 5.111153 4.305721 7.053658 8.327089 8.905052 9.484387 8.545001 11.883569 3.703268 4.283377 5.283165 1.773201 0.000000 6.283061 6.997523 6.165782 5.296476 9.261620 8.914043 2.192145 2.797993 3.181546 2.747672 3.251313 1.092288 3.474144 3.062201 4.343655 3.560294 4.905565 4.570557 6.072797 7.196386 7.663317 8.360935 7.267819 10.646709 2.747043 3.831134 4.261380 1.771720 1.769695 0.000000 7.284363 6.709885 7.561682 5.787106 10.263059 9.711098 2.182007 2.802524 3.854795 2.769191 3.634360 3.473397 1.093743 5.196346 4.716500 3.340680 5.066943 4.488708 7.083737 8.146249 8.395360 9.461448 7.712401 11.711943 3.557382 2.410207 4.233861 3.762958 3.752410 4.334790 0.000000 8.229852 7.946288 7.854039 6.476171 11.058946 10.651821 2.182876 3.517602 4.585416 2.843711 4.134916 2.734298 1.094143 5.622338 5.195407 2.981699 5.270062 4.329490 7.634670 8.868994 9.320103 10.119060 8.797637 12.500525 4.063641 3.621947 5.287901 3.055287 2.525677 3.752240 1.772717 0.000000 7.790832 7.661502 8.432314 6.778938 11.171450 10.571977 2.172767 2.816308 4.269231 3.482486 4.424845 2.767467 1.094682 5.262116 5.719920 4.209706 6.189436 5.550400 8.006556 9.057039 9.254143 10.392176 8.480388 12.630140 3.029761 2.716198 4.846848 2.548458 3.131536 3.769194 1.772648 1.769585 0.000000 3.136376 4.494415 5.565141 4.235259 7.011789 6.292779 4.020954 2.877584 2.175437 4.288145 3.472497 4.222154 5.354412 1.093845 4.293390 5.571801 5.579921 6.107590 4.896247 5.327226 5.173229 6.558567 4.390679 8.361518 2.588861 3.588160 2.470903 4.457620 5.220522 3.617616 5.658593 6.187914 5.526303 0.000000 2.615486 3.868462 3.814761 2.801649 5.628043 5.147205 4.296461 3.534586 2.184187 3.921528 2.796988 4.595709 5.750857 1.092319 3.077095 4.957226 4.322201 5.109248 3.222234 3.787793 3.974122 4.983256 3.651823 7.003965 3.729075 4.282456 2.499775 5.194269 5.379588 3.867573 5.969909 6.424559 6.228210 1.769217 0.000000 4.231688 5.350048 4.891482 3.986272 7.341524 6.915343 3.253373 2.820929 2.182308 3.305906 2.785503 3.076295 4.767610 1.092832 3.606682 4.388864 4.625856 4.940283 4.581920 5.427420 5.730267 6.591563 5.332697 8.704242 2.761502 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7.314812 9.740057 6.451756 2.478172 5.820393 1.781431 0.000000 6.063761 5.846095 6.030933 6.501401 2.093498 2.732754 11.208150 10.449456 8.936512 10.208155 8.877842 11.943237 12.347026 8.674877 7.875044 10.636227 8.413512 9.806956 5.565114 4.193839 3.902049 3.206186 5.063201 1.089956 10.948191 10.646376 8.371258 12.701905 12.518700 11.330733 12.046491 12.949526 13.055910 8.963473 7.673030 9.407574 11.708190 7.873931 10.341654 6.391206 3.555390 4.997907 1.783362 1.781192 0.000000 C18H21F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6532,-2.4012,.4061;-1.5975,-1.7438,-1.6934;-1.3441,2.2613,.9108;-.4031,.6627,-.4159;-4.9656,.3713,.1921;-4.5329,-.84,-.2041;4.2379,-.584,.0952;3.2851,-1.8092,-.0618;1.8302,-1.3015,.1274;3.2992,.5859,-.1658;1.9633,.1787,-.1634;4.8147,-.4847,1.5225;5.395,-.6356,-.9132;1.261,-1.5551,1.5345;.9458,1.1147,-.363;3.6338,1.9258,-.3467;1.2752,2.4599,-.5613;2.6119,2.8587,-.5431;-1.4505,1.2221,.2413;-2.768,.5592,.1128;-3.2052,-.7427,-.2609;-3.9506,1.2299,.3975;-2.4653,-1.9779,-.6292;-6.3938,.6267,.3471;3.5342,-2.6089,.64;3.3937,-2.2145,-1.0716;1.1645,-1.7823,-.5966;5.453,-1.3483,1.7342;5.4186,.4215,1.63;4.0214,-.4541,2.2727;5.0201,-.6623,-1.9403;6.0471,.2369,-.8093;6.0025,-1.5311,-.7476;1.1835,-2.6296,1.7244;.2646,-1.1201,1.6396;1.9068,-1.119,2.3007;4.6709,2.2428,-.34;.4906,3.1835,-.738;2.8547,3.9041,-.6976;-.5508,-.2184,-.8889;-4.1177,2.2464,.714;-3.1258,-2.7962,-.9088;-6.8057,-.0454,1.0999;-6.5248,1.659,.6644;-6.8988,.4674,-.6056; 0.5201933 0.1319754 0.1146029 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= 1125 RedAO= T EigKep= 1.26D-06 NBF= 1125 NBsUse= 1119 1.00D-06 EigRej= 9.07D-07 NBFU= 1119 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= 1247 1247 1247 1247 1247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1138.13047093868 -1138.19736974220 -0.066898803522 -1138.19743841819 -0.000068675990 -1138.19771579392 -0.000277375729 -1138.19773971722 -0.000023923302 -1138.19774255227 -0.000002835046 -1138.19774297960 -0.000000427326 -1138.19774301121 -0.000000031614 -1138.19774301209 -0.000000000884 -1138.19774301227 -0.000000000172 -1138.19774301255 -0.000000000280 -1138.19774301 11 1.133118826402e+03 -6.912995709007e+03 2.514904105873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321378270 LenY= 11319766640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.47145 2.48427 2.48613 2.50684 2.50837 2.51676 2.52657 2.53791 2.55101 2.56539 2.57459 2.57664 2.59480 2.62975 2.63684 2.66368 2.67860 2.69505 2.70232 2.70634 2.71974 2.73335 2.73761 2.74273 2.76172 2.77010 2.78284 2.78940 2.80438 2.80798 2.81427 2.81602 2.82449 2.83425 2.84137 2.84730 2.86064 2.87228 2.87395 2.88172 2.89288 2.90291 2.90737 2.91093 2.91430 2.91672 2.91898 2.92518 2.92914 2.93757 2.94385 2.95088 2.95658 2.96525 2.97154 2.98143 2.98759 2.99444 2.99711 2.99887 3.00846 3.01025 3.01859 3.02212 3.03265 3.03861 3.04435 3.06416 3.06914 3.07045 3.07916 3.08586 3.09006 3.10400 3.11413 3.11587 3.13036 3.14463 3.14934 3.15731 3.17019 3.17287 3.18789 3.19485 3.20056 3.20801 3.21268 3.21692 3.22057 3.22596 3.23400 3.24274 3.24932 3.26157 3.26324 3.26446 3.27820 3.28108 3.28950 3.29535 3.30244 3.31163 3.31576 3.31692 3.32981 3.33061 3.33865 3.33896 3.35471 3.36391 3.36532 3.37598 3.38200 3.39677 3.40045 3.41248 3.41633 3.42230 3.42895 3.43445 3.43562 3.44433 3.46311 3.46632 3.47590 3.48368 3.48693 3.49194 3.50054 3.50836 3.52089 3.53011 3.53382 3.53623 3.54399 3.55383 3.56703 3.56840 3.57758 3.58195 3.59524 3.60815 3.61257 3.61489 3.62296 3.63707 3.64550 3.66181 3.66494 3.68328 3.69600 3.70310 3.71467 3.72816 3.73996 3.75589 3.76472 3.78098 3.78437 3.79275 3.80343 3.80805 3.81062 3.81827 3.82647 3.83725 3.84213 3.84567 3.85251 3.87202 3.88800 3.89166 3.89473 3.89813 3.91866 3.92875 3.95198 3.96033 3.96285 3.96979 3.97293 3.98328 3.98481 3.99842 4.01052 4.01757 4.02660 4.03499 4.04632 4.05922 4.07107 4.08017 4.08932 4.11935 4.12689 4.13398 4.14697 4.15457 4.15969 4.16984 4.18226 4.20359 4.21113 4.22051 4.24287 4.25606 4.25898 4.26738 4.27994 4.29513 4.29766 4.30383 4.31053 4.31503 4.33017 4.33212 4.33298 4.34868 4.36168 4.36710 4.37542 4.38126 4.38999 4.39757 4.40280 4.40403 4.40980 4.41564 4.41881 4.42693 4.43866 4.44734 4.45351 4.45936 4.46809 4.47177 4.48043 4.48624 4.49791 4.50205 4.50732 4.51611 4.52613 4.52861 4.53557 4.54347 4.54604 4.56130 4.57526 4.58001 4.59771 4.60654 4.60866 4.61854 4.63926 4.65240 4.65716 4.65942 4.67814 4.68769 4.69076 4.70397 4.71197 4.71974 4.72593 4.73004 4.75043 4.75476 4.76186 4.77301 4.78856 4.79593 4.80711 4.81105 4.82109 4.82949 4.83490 4.84396 4.86374 4.86740 4.88652 4.89222 4.90432 4.90772 4.91195 4.93039 4.94922 4.95146 4.97103 4.98509 4.99367 5.03665 5.04737 5.06957 5.07291 5.08978 5.09312 5.12610 5.13056 5.15666 5.17835 5.19117 5.19671 5.24449 5.25483 5.29326 5.34321 5.37088 5.39146 5.40441 5.43126 5.44951 5.50411 5.51550 5.54786 5.60083 5.61070 5.63210 5.64254 5.67490 5.69884 5.72952 5.76455 5.76989 5.77741 5.80906 5.82898 5.83768 5.85533 5.86350 5.86944 5.87624 5.88494 5.88980 5.90228 5.97629 5.98737 6.04883 6.11183 6.19003 6.22103 6.26699 6.28194 6.37467 6.45595 6.51262 6.53320 6.57970 6.60899 6.61192 6.61567 6.62610 6.63605 6.64475 6.70077 6.71555 6.73589 6.74179 6.78849 6.83269 6.86229 6.89480 6.89997 6.94102 7.00479 7.08571 7.12530 7.17897 7.18970 7.19312 7.21512 7.22645 7.24747 7.26038 7.28171 7.28920 7.29948 7.30869 7.32090 7.32980 7.33532 7.34031 7.34574 7.35285 7.36378 7.36825 7.37473 7.38048 7.40053 7.41454 7.41743 7.45022 7.47109 7.48578 7.49183 7.51153 7.52406 7.55979 7.56849 7.57497 7.58104 7.60832 7.60918 7.63108 7.64769 7.66854 7.67798 7.69669 7.71014 7.71749 7.73386 7.75706 7.75928 7.77890 7.80639 7.81676 7.83090 7.86716 7.87272 7.87745 7.89199 7.90514 7.92722 7.94771 7.95407 7.98199 8.00938 8.01873 8.02391 8.04594 8.06240 8.08201 8.09009 8.11869 8.13366 8.16268 8.17811 8.20295 8.27395 8.31735 8.33206 8.34005 8.35277 8.36882 8.44131 8.46131 8.46529 8.51239 8.55425 8.56490 8.67119 8.70196 8.74097 8.75687 8.77116 8.91901 8.99008 9.31146 9.45353 10.16398 10.43512 10.47816 10.50509 10.57704 10.68838 10.76952 10.79950 10.85616 10.95321 11.02472 11.22528 11.40000 11.45986 12.19244 14.43299 14.48593 14.66760 14.84326 15.10330 19.32598 19.34007 19.37681 19.40204 19.41281 19.43588 19.45851 19.47282 19.67435 19.77850 24.14470 24.34470 24.37187 24.39426 24.39949 24.42258 24.44583 24.52107 24.58986 24.67224 24.99279 25.01169 25.12686 25.23291 25.40301 25.41469 25.46477 25.80409 36.13463 36.18236 36.23939 50.43575 67.01643 67.02406 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.415173 -0.448970 -0.919468 -0.821992 -0.458661 -0.704228 -0.459263 0.240773 -0.199006 0.711708 -0.027357 -0.562338 -0.361962 -0.566908 0.295299 -0.252646 0.018158 -0.423099 0.498761 0.362515 0.065432 -0.040615 1.004117 -0.051774 0.111287 0.122959 0.137502 0.157790 0.155982 0.148644 0.161374 0.156240 0.152686 0.161707 0.184229 0.161911 0.152852 0.156464 0.153223 0.334339 0.219437 0.193743 0.161773 0.170820 0.161736 -0.00000 -4.2998 -1.9248 -1.5773 4.9680 -89.2340 -144.5842 -148.4392 -9.7009 -0.9802 -3.8131 38.1851 -17.1651 -21.0201 -9.7009 -0.9802 -3.8131 -304.8114 -35.8934 -4.3552 -13.8769 67.2650 28.1051 -22.6451 -18.3133 -24.1160 -6.8217 -7829.5923 -2040.2247 -696.5116 -399.0865 -158.2890 81.3062 -13.4781 8.6217 19.7170 -1857.2356 -1793.1289 -491.5918 30.8240 15.7073 -4.5803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2021-12-25T00:00:00.000 0 Single Point inpyrfluxam CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1138.197743 RMSD=5.035e-09 Dipole=-1.693642,0.7379032,0.6382303 Quadrupole=28.4563062,-12.5906363,-15.8656699,6.9232936,1.5273854,-2.6182159 PG=C01 [X(C18H21F2N3O1)] 0 -1.5368761857 2.4510629076 -0.2205589674 0 -1.5081796356 1.6932325101 1.8453664706 0 -1.2510641472 -2.183784846 -0.945478198 0 -0.3147965622 -0.6570893415 0.4664690006 0 -4.8685125831 -0.3063687386 -0.1753024001 0 -4.4326682019 0.8816018938 0.2832748877 0 4.3391201838 0.5816498467 0.0652346683 0 3.3922655788 1.8042702262 0.2708285412 0 1.9363656391 1.3159323485 0.0419738283 0 3.3904113646 -0.5931142141 0.2596931338 0 2.0571870607 -0.1773383518 0.2626727245 0 4.9308550157 0.5471375413 -1.3589627361 0 5.485435484 0.5770180468 1.0871375204 0 1.3842161495 1.6406219705 -1.3573058672 0 1.031834734 -1.1150329763 0.4061918078 0 3.7147323909 -1.9424107414 0.3794910867 0 1.3507508127 -2.4703759309 0.5431023515 0 2.6850839382 -2.8767147701 0.520010793 0 -1.3583985282 -1.1772887898 -0.2279427347 0 -2.6730580036 -0.5124628654 -0.0817777309 0 -3.1062828664 0.7728231609 0.3494009747 0 -3.8565973675 -1.160832255 -0.4109469759 0 -2.3628830884 1.9839888751 0.7845127099 0 -6.2964086907 -0.5444093034 -0.3575186384 0 3.6539420703 2.6350041603 -0.3890907719 0 3.4922865909 2.1598782974 1.2999877347 0 1.2657837002 1.7658905038 0.7811161141 0 5.576766126 1.4155790422 -1.522142596 0 5.5302879779 -0.3569148063 -1.5035143512 0 4.1456841133 0.5578631139 -2.118229182 0 5.0994840084 0.5569531584 2.1103246154 0 6.1331951479 -0.2937799661 0.9483343065 0 6.1001770184 1.4753478293 0.9712701676 0 1.3154027345 2.7234330906 -1.4961658642 0 0.3863416691 1.2177874192 -1.4937557408 0 2.0356549926 1.2374947114 -2.1366628864 0 4.7499385398 -2.2656131366 0.3685954496 0 0.5598330988 -3.1963177496 0.676504604 0 2.9196517542 -3.9299933368 0.6265860847 0 -0.4622375702 0.2012921963 0.9796855113 0 -4.0265121021 -2.1598629065 -0.7776920685 0 -3.0212747828 2.7923195274 1.0960572866 0 -6.6959020167 0.1657067034 -1.0815360218 0 -6.4302796587 -1.559440928 -0.7254366654 0 -6.8108516748 -0.4276802587 0.596277351