Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Lambdacyhalothrin CONF23 gas EM64L-G16RevC.01 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.316,2.6634,1.8491;-1.6739,4.6892,-.1428;-2.8199,5.2946,1.5758;-3.8239,4.7312,-.2353;1.494,-.6619,1.7123;1.0512,1.3236,.7841;2.2879,-2.7294,-2.9009;4.1534,-2.1324,3.0181;-1.6166,-.3834,.2336;-1.9519,.7168,1.2078;-.7354,-.1541,1.4436;-2.4785,-1.6222,.2668;-1.1204,-.0425,-1.1501;-1.882,2.1283,.8112;.6592,.3,1.2688;-2.8457,3.0185,1.0182;2.8731,-.4689,1.4613;-2.785,4.4423,.5509;3.2572,-.7296,.0196;3.5711,-1.4092,2.342;2.5312,-1.6331,-.7478;4.3693,-.09,-.4994;2.9335,-1.8893,-2.0521;4.7669,-.3653,-1.7997;4.0573,-1.2585,-2.5778;1.1714,-3.4173,-2.5128;1.2398,-4.4271,-1.5626;-.0257,-3.1223,-3.1473;.0913,-5.1343,-1.2411;-1.1656,-3.8446,-2.8262;-1.1129,-4.8466,-1.8688;-2.7658,.4852,1.885;-.8473,-.8883,2.2335;-2.8278,-1.8526,1.2739;-3.3571,-1.492,-.367;-1.9252,-2.487,-.1041;-1.9712,.1557,-1.8038;-.4649,.8233,-1.1911;-.5739,-.8886,-1.5685;-.9977,2.4722,.2945;3.1795,.5455,1.7388;1.6657,-2.1299,-.3298;4.9252,.6182,.1014;5.6349,.1295,-2.2137;4.3569,-1.4699,-3.5956;2.1827,-4.6637,-1.086;-.0554,-2.3404,-3.8951;.1425,-5.9221,-.5015;-2.0981,-3.6192,-3.3264;-2.0031,-5.4081,-1.6198; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476465/Gau-3184232.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476465/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Lambdacyhalothrin CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7257 1.3329 1.3334 1.3345 1.3487 1.4149 1.1985 1.3576 1.3677 1.1485 1.5073 1.5143 1.5095 1.509 1.5146 1.4677 1.0838 1.477 1.0842 1.0905 1.0911 1.0916 1.0911 1.0868 1.0908 1.3282 1.0804 1.4998 1.5146 1.4653 1.0955 1.39 1.3839 1.3888 1.082 1.3873 1.0824 1.3918 1.3809 1.0815 1.0818 1.3883 1.3866 1.3866 1.0826 1.3871 1.0823 1.3881 1.0818 1.3869 1.0819 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 116.5953 121.4673 117.2477 120.0569 116.037 120.4721 113.1621 121.1126 114.5084 123.8356 112.518 114.2106 120.093 114.804 124.2695 114.8303 113.0738 112.1231 110.4281 110.6874 107.689 107.9787 107.7734 109.5164 114.3915 109.9546 107.638 107.5659 107.5316 124.6011 118.3165 117.0679 122.6607 109.0397 128.2664 123.7337 112.3221 123.9434 113.1133 105.6769 110.7365 109.9287 109.2377 107.983 107.666 107.5889 111.8247 107.0995 111.4858 110.9519 120.3247 118.7684 120.8646 119.1514 120.1973 120.6512 119.3508 120.46 120.1892 124.3097 115.355 120.3316 120.6111 119.872 119.5145 119.6855 119.3693 120.943 121.3226 117.901 120.6979 119.2654 120.2107 120.5215 119.5187 119.5717 120.905 120.532 119.3874 120.0777 120.3191 119.5201 120.1606 119.6611 120.1552 120.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 27 27 -1 -2 180.6473 estimate D2E/DX2|estimate D2E/DX2 181.984 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -6.0273 172.0353 -75.2721 164.4163 47.7285 -0.9083 179.7976 -68.0211 115.1793 -140.312 2.9691 3.7031 146.9842 137.585 -2.485 -5.1046 -145.1746 -33.5702 86.524 -154.212 34.6385 154.7327 -86.0033 -179.9871 -59.8929 59.3711 -83.9421 36.9681 158.0666 -154.8896 -33.9794 87.119 61.4353 -177.6545 -56.5561 -1.6968 145.2148 -146.0244 0.8873 130.5233 -48.0488 -156.6556 24.7722 -12.8581 168.5697 -115.4484 62.4742 172.6726 -9.4049 25.2574 -156.8201 2.559 -177.0748 -178.8526 1.5136 -177.0998 62.3066 -56.9737 2.571 -118.0226 122.6971 -28.4645 153.8778 89.3917 -88.266 -152.2915 30.0508 -177.7193 2.1551 -0.1112 179.7632 177.1484 -2.8343 -0.4962 179.521 -178.6206 0.6403 1.5056 -179.2335 0.5825 -179.9851 -179.4347 -0.0023 178.7668 -0.7062 -0.5577 179.9694 -0.0601 179.4044 -179.4945 -0.03 -177.3455 2.0982 -0.635 178.8087 176.8818 -2.3465 0.0614 -179.167 0.5628 179.9468 -178.8791 0.5049 0.5925 -179.5598 179.8103 -0.342 0.0808 179.4461 -179.299 0.0663 -0.6635 179.9714 179.4898 0.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3221.6069015311 50 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= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.73D-07 NBFU= 801 Berny optimization. local minimum Step number 27 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00104 0.00318 0.00563 0.00662 0.00727 0.01184 0.01609 0.01781 0.01923 0.01979 0.02026 0.02080 0.02133 0.02225 0.02235 0.02243 0.02253 0.02256 0.02259 0.02261 0.02263 0.02264 0.02275 0.02282 0.02290 0.02293 0.02303 0.02355 0.02438 0.02776 0.02986 0.03013 0.03574 0.04021 0.04296 0.05054 0.05486 0.05606 0.05801 0.05819 0.05972 0.06250 0.07018 0.07608 0.09456 0.09771 0.10003 0.10813 0.11775 0.12821 0.13021 0.15484 0.15878 0.15967 0.15993 0.15997 0.16000 0.16001 0.16002 0.16004 0.16006 0.16015 0.16025 0.16057 0.16067 0.16090 0.16154 0.17293 0.17956 0.19477 0.20272 0.21877 0.21995 0.22035 0.22217 0.22489 0.23506 0.23543 0.23876 0.24370 0.24640 0.24849 0.24881 0.24980 0.25085 0.25220 0.25743 0.26065 0.26558 0.27469 0.28773 0.29911 0.31387 0.31435 0.31686 0.32978 0.34081 0.34338 0.34614 0.34693 0.34722 0.34821 0.34907 0.35298 0.35431 0.35489 0.35539 0.35670 0.35711 0.35722 0.35768 0.35777 0.35791 0.35813 0.35845 0.35911 0.36087 0.36366 0.36588 0.37941 0.41020 0.42268 0.43282 0.43413 0.43861 0.47199 0.47666 0.47725 0.47796 0.47915 0.48006 0.48255 0.49479 0.51872 0.53458 0.56763 0.57361 0.59372 0.59643 0.62673 1.05246 1.29272 1.35787 -3.17284651e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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-0.00336 -3.14045 -3.08067 0.00635 0.05750 -3.13866 0.00296 -3.14132 3.14005 -0.00423 3.08410 -0.04772 -0.00675 -3.13857 0.00205 3.13359 -3.13686 -0.00532 -3.08021 0.06049 -0.01360 3.12710 3.07330 -0.05858 0.00291 -3.12897 0.01271 -3.14040 -3.12798 0.00209 0.00883 -3.13878 3.14043 -0.00717 -0.00121 3.13591 -3.13120 0.00592 -0.00968 3.13639 3.13797 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001032 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.904219e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3488 1.3511 1.3523 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5175 1.5171 1.534 1.4696 1.0834 1.4776 1.0826 1.0927 1.0942 1.0932 1.0937 1.0882 1.0931 1.3329 1.0817 1.508 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3948 1.3924 1.393 1.0829 1.3935 1.0831 1.3954 1.084 1.3942 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8991 121.5014 116.8785 120.3079 115.4844 120.4548 113.4819 121.9332 114.5395 122.2018 112.8172 114.466 120.1089 115.4829 123.015 115.6681 113.091 111.9368 110.0416 110.4475 108.0219 108.3533 107.9166 109.3607 113.358 109.6963 108.3238 107.8542 108.0928 125.2424 118.0131 116.7444 122.6652 109.0808 128.2002 124.1061 113.1415 122.7521 112.3113 106.1798 109.1346 111.4587 109.0382 108.6152 107.2913 107.1965 111.5387 106.8764 111.8827 111.7679 120.2833 119.0733 120.643 119.31 120.4722 120.2175 119.3753 120.3516 120.2725 123.2942 116.0103 120.6271 120.6626 119.8007 119.5365 119.3806 118.9577 121.6593 122.1139 116.8875 120.8672 119.1608 119.8837 120.9555 119.444 118.917 121.6366 120.546 119.346 120.1048 120.3281 119.5134 120.1576 119.6475 120.1356 120.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 27 -1 180.6015 -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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -6.7093 170.8245 -81.0301 156.9098 40.0069 -21.186 161.8105 -50.8924 133.2414 -143.0051 2.1812 1.4558 146.642 139.3567 -1.7761 -3.0455 -144.1783 -32.2505 87.8784 -153.0769 35.9089 156.0378 -84.9175 -179.0805 -58.9516 60.0931 -82.1372 38.8422 159.7664 -153.463 -32.4836 88.4406 63.4413 -175.5793 -54.6551 -2.9925 143.2293 -145.7376 0.4842 132.9776 -47.0682 -154.4225 25.5317 -12.232 167.7222 -124.0125 53.3454 164.969 -17.6731 17.9772 -164.6649 0.5198 -179.2591 -179.435 0.7862 -179.7529 60.0564 -59.7623 0.048 -120.1428 120.0386 -9.5915 170.1793 109.4171 -70.8121 -130.6839 49.0869 179.6944 -0.1073 -0.0728 -179.8745 -179.9613 0.2974 -0.1913 -179.9326 -176.5067 0.3637 3.2956 -179.8341 0.1695 -179.9849 179.911 -0.2434 176.7041 -2.7361 -0.3853 -179.8255 0.1161 179.5407 -179.7299 -0.3053 -176.4833 3.4652 -0.7789 179.1695 176.0873 -3.3567 0.1663 -179.2777 0.7281 -179.9314 -179.2197 0.1208 0.5059 -179.8386 179.9343 -0.4103 -0.0693 179.6744 -179.4047 0.3389 -0.5544 179.7022 179.7924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0600251521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 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5.111492 4.003342 6.004572 3.362729 7.325804 2.520369 8.176780 1.390047 3.267743 0.000000 9.409070 7.712906 9.218740 9.510086 3.672351 3.828256 4.131045 4.073178 6.037772 6.597159 5.462343 7.058842 5.528351 6.761413 4.128387 8.001367 2.495361 8.533978 1.383919 3.232788 2.412724 0.000000 9.407531 8.255385 9.893014 9.632985 4.213024 4.680841 1.357576 5.220537 5.309999 6.425408 5.356463 5.893980 4.545191 6.894080 4.581901 8.179990 3.790167 8.919995 2.396198 4.466007 1.388801 2.776638 0.000000 10.246222 8.353303 10.049262 10.110521 4.809799 4.830623 3.598185 5.168185 6.699568 7.440275 6.390524 7.638495 5.931845 7.565842 5.170251 8.794418 3.772492 9.255760 2.392050 4.435453 2.777082 1.387291 2.397441 0.000000 10.251365 8.611148 10.367798 10.172351 5.033061 5.196790 2.323471 5.664542 6.392455 7.371759 6.353059 7.137323 5.506893 7.630892 5.363985 8.881158 4.282588 9.439539 2.768866 4.946073 2.412120 2.404657 1.391840 1.380882 0.000000 9.279732 8.912324 10.418470 9.825427 5.054524 5.775895 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8.548305 5.172661 9.204237 8.936023 6.954960 4.959743 2.495663 4.294751 0.000000 9.097946 10.406065 11.296403 10.651539 6.841812 7.776133 5.246473 8.850611 5.382687 6.693022 6.116707 4.179738 5.665672 7.966070 6.925435 8.942673 7.738020 10.267902 7.333420 8.265328 6.071068 8.451299 6.133711 8.482086 7.427143 3.865504 3.402125 3.400279 2.153915 2.153682 1.083570 6.757458 5.835191 4.435107 4.327632 3.238007 5.868488 6.641684 4.992524 8.274263 8.635648 5.236109 9.422515 9.474966 7.715723 4.302728 4.308667 2.483081 2.484046 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.281,1.2403,1.0815;4.5957,-1.3792,-1.7695;6.2063,-1.3389,-.3092;6.001,.2795,-1.7423;-.7835,-1.5574,1.5174;.6444,-1.7306,-.2273;-3.9846,.772,-1.6137;-2.7342,-3.8067,3.0283;.8844,1.3744,.4107;2.1552,.7173,.9196;.7894,.1341,1.304;.4793,2.6826,1.0645;.5163,1.2936,-1.0588;3.0813,.0153,.0199;.2734,-1.137,.7551;4.4052,.1694,.0061;-1.5286,-2.6719,.9978;5.3026,-.5694,-.9547;-2.5376,-2.2484,-.0686;-2.1938,-3.2925,2.1505;-2.7972,-.8992,-.2929;-3.188,-3.2305,-.8137;-3.7174,-.5353,-1.2758;-4.1087,-2.8514,-1.7882;-4.3792,-1.5076,-2.0239;-3.7057,1.8143,-.7473;-4.1327,1.8092,.5805;-3.0505,2.92,-1.2827;-3.8817,2.923,1.3786;-2.8165,4.0335,-.4782;-3.2251,4.0373,.8547;2.6348,1.2394,1.7389;.4714,.317,2.3225;.7704,2.7202,2.1171;.9572,3.5223,.5509;-.6032,2.8219,1.0015;1.0626,2.0627,-1.6123;.7383,.3271,-1.5067;-.5524,1.4874,-1.1821;2.6653,-.6854,-.6915;-.8335,-3.3969,.5635;-2.2902,-.1405,.2846;-2.983,-4.2799,-.6342;-4.6185,-3.6092,-2.3714;-5.0861,-1.1947,-2.7821;-4.6528,.9459,.9767;-2.7431,2.8946,-2.321;-4.2112,2.9218,2.4112;-2.3088,4.8959,-.8946;-3.0379,4.9022,1.48; 0.1882460 0.0757411 0.0642132 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= 812 812 812 812 812 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 818 811 811 811 818 MxSgAt= 50 MxSgA2= 50. 1 -8.61500873e-01 1.44359150e+00 -2.98365007e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012296573 -0.003451224 0.007094747 0.012562286 0.002325610 -0.007352746 0.000319462 0.011583070 0.012446800 -0.011995264 0.004906353 -0.010900779 -0.005436273 -0.011171540 0.006548810 0.003209211 0.012683950 -0.006944813 0.003536069 -0.001407177 -0.011560937 0.004176439 -0.005474216 0.004632304 -0.001689012 -0.003936832 -0.005426830 -0.005970885 0.006305449 0.003774197 0.005002380 -0.003733593 0.006662611 -0.001981030 -0.003591373 0.000510616 0.002042104 0.000610933 -0.004594906 0.004543218 -0.001051427 -0.001636541 -0.009904585 -0.000600443 0.001560603 0.004260407 -0.000803441 -0.001444718 0.011832455 0.001395668 0.001331601 0.001392358 -0.010933226 0.002580708 -0.000294982 0.001189002 -0.000351953 -0.001555559 0.003244369 -0.000543892 -0.004840731 -0.002574570 0.002687726 0.003284238 0.003818976 0.002675434 0.004146522 0.003923170 0.003607299 0.004182151 0.002435786 -0.002066553 0.002461111 -0.000402137 -0.004750314 -0.006204379 -0.002955459 0.002682846 0.004384433 -0.002581937 0.002292566 -0.000920817 0.003336946 -0.004078522 0.000308827 -0.003799568 0.003761071 -0.004505256 0.001112448 -0.002134797 -0.004343907 -0.002554615 0.001075161 0.000005221 0.000245936 -0.000404399 0.001500454 0.000186774 -0.000552807 -0.000369175 0.000048889 0.001677184 -0.001522102 0.000521485 -0.001555931 0.001113005 -0.001119585 -0.000904676 -0.001768944 0.000249744 -0.001013353 0.001166298 0.001128566 0.001767786 0.000493024 -0.001366011 -0.000273653 0.000889983 0.000327063 -0.000297629 -0.002203782 0.000154340 -0.000463226 0.000397133 0.000906161 -0.000044345 0.000436469 0.000773614 0.000771726 0.001268281 0.000795709 -0.000618096 -0.000868128 -0.001047842 -0.000858626 0.001002761 0.001113950 -0.000164981 0.001267387 0.000797271 -0.000165725 0.000093595 -0.001178456 0.001119200 -0.001328995 0.000373442 -0.000645055 -0.001276900 -0.000760000 0.000489804 0.012683950 0.004286516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.47519524765 -1928.47519726424 -0.000002016593 -1928.47519724349 0.000000020750 -1928.47519728724 -0.000000043748 -1928.47519728826 -0.000000001020 -1928.47519728886 -0.000000000602 -1928.47519728860 0.000000000264 -1928.47519728879 -0.000000000196 -1928.47519728888 -0.000000000088 -1928.47519729 9 1.921750280611e+03 -1.093666731804e+04 3.881799504042e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323210721 LenY= 11322512661 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) PT196725.900S Sun Sep 8 00:33:29 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.390308 -0.149635 -0.060652 -0.072230 0.180889 -0.139263 0.042818 -0.235288 0.095132 -0.308283 -0.028270 -0.372342 -0.758299 0.034113 -0.736459 -0.359926 0.870405 0.454459 0.932092 -0.611951 0.881202 -0.233660 -1.474526 -0.131206 -0.580200 -0.454337 -0.098797 0.241329 -0.107175 -0.035552 -0.142777 0.172789 0.186246 0.139961 0.155231 0.185215 0.155610 0.156479 0.200667 0.192230 0.206361 0.156967 0.115094 0.134251 0.133852 0.144367 0.140071 0.133794 0.128599 0.130295 -0.00000 -101.57687 -24.72562 -24.71929 -24.71927 -19.20530 -19.18688 -19.14631 -14.33457 -10.44559 -10.33849 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 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1.67743 1.68228 1.69077 1.69384 1.69852 1.70317 1.70590 1.71259 1.72012 1.72821 1.74162 1.74585 1.75092 1.75648 1.75925 1.77222 1.77298 1.77673 1.78757 1.79054 1.80019 1.81493 1.82092 1.82272 1.82629 1.83521 1.84359 1.85524 1.86418 1.87837 1.88446 1.88988 1.90208 1.90324 1.90959 1.91461 1.91979 1.92683 1.92782 1.93176 1.93891 1.94238 1.94543 1.95262 1.96354 1.97017 1.97737 1.98241 1.99306 1.99792 2.00282 2.00675 2.01228 2.01901 2.03647 2.03936 2.05064 2.05842 2.06824 2.07258 2.07473 2.08580 2.08942 2.09137 2.09616 2.10175 2.10750 2.12067 2.13228 2.14747 2.17535 2.17960 2.18673 2.19169 2.20953 2.22699 2.22862 2.25531 2.26115 2.26677 2.28906 2.31464 2.32334 2.33123 2.33975 2.35525 2.36639 2.38877 2.39586 2.39987 2.40949 2.42101 2.42632 2.43508 2.43958 2.45930 2.47029 2.47819 2.49008 2.50005 2.50883 2.51734 2.53288 2.55030 2.57807 2.58668 2.59491 2.60587 2.61138 2.61764 2.63414 2.63802 2.64653 2.66392 2.66451 2.68093 2.68398 2.69823 2.70287 2.70631 2.71744 2.72172 2.72697 2.73419 2.74144 2.74601 2.74858 2.75380 2.76296 2.76901 2.77185 2.77546 2.78100 2.79680 2.80135 2.81629 2.82400 2.83351 2.84019 2.84193 2.84740 2.85005 2.85755 2.86423 2.86775 2.87886 2.88657 2.88812 2.89740 2.90254 2.90920 2.91601 2.92313 2.93221 2.94384 2.95774 2.96136 2.97184 2.98487 2.99381 2.99611 3.02662 3.03148 3.04626 3.06010 3.06168 3.07303 3.07676 3.08448 3.10976 3.11282 3.12056 3.12600 3.14349 3.16644 3.16800 3.18869 3.20291 3.21251 3.22426 3.25690 3.26451 3.27540 3.32166 3.33860 3.34703 3.36652 3.36995 3.38709 3.41668 3.42035 3.45008 3.50049 3.52514 3.53060 3.53830 3.55465 3.60113 3.60842 3.61018 3.63507 3.66429 3.67474 3.70305 3.70359 3.72198 3.73878 3.74327 3.75793 3.76283 3.77475 3.78187 3.79489 3.81241 3.82573 3.85337 3.88239 3.90706 3.92228 3.92748 3.97003 3.97310 4.00876 4.01974 4.02171 4.02632 4.05929 4.09266 4.10571 4.12184 4.13238 4.13779 4.15998 4.16339 4.16818 4.18141 4.19519 4.25669 4.29673 4.30645 4.52920 4.53521 4.62883 4.68980 4.82174 4.84393 4.91070 4.92684 5.11225 5.12133 5.14153 5.28354 5.41451 5.42652 5.65530 5.88958 5.89206 6.29989 6.33920 6.35905 6.37075 6.38559 6.40883 6.46021 6.72326 6.75733 9.79809 23.46929 23.59437 23.60971 23.62462 23.74788 23.77773 23.85293 23.87394 23.93235 23.93530 23.95091 23.95304 23.96837 23.98785 23.99574 24.05613 24.05920 24.07616 24.08531 24.17164 24.17594 24.19400 24.35071 25.86216 26.16094 26.61236 35.88057 49.91833 49.97006 50.01911 66.73716 66.75782 66.81175 215.79620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405283 -0.147674 -0.070150 -0.073912 0.186062 -0.145293 0.041781 -0.236054 0.166035 -0.306077 -0.076514 -0.414868 -0.746827 0.036987 -0.881322 -0.279009 1.038897 0.403759 0.450115 -0.600705 1.030100 -0.378794 -1.131945 -0.097759 -0.592281 -0.320629 -0.125705 0.098950 -0.065144 -0.054649 -0.161008 0.175096 0.188138 0.139150 0.154510 0.199731 0.156430 0.164217 0.191238 0.196174 0.225011 0.172154 0.124863 0.137407 0.136489 0.149975 0.141189 0.134261 0.131148 0.131167 -0.00000 -1.16265503e+00 1.61399309e+00 -2.96272079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9552 4.1024 -0.7530 5.1117 -214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717 -17.4579 14.6760 2.7819 -0.6273 14.5024 15.8717 -9.1358 35.4598 -57.7896 46.9784 6.4451 -13.3734 55.6826 55.3323 -59.3376 -65.9799 -14783.2565 -5188.3779 -2148.8051 99.1544 163.0732 -149.2557 286.7731 69.6092 223.5523 -3312.8487 -2667.6866 -1369.6849 290.2233 174.1773 -154.5150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.4751973 4.639E-9 4.041E-6 4.903804,-4.5093425,-0.3944615,17.5155649,-8.4493809,1.0783279 C01[X(C23H19Cl1F3N1O3)] -0.4532711 -1.5418701 -1.2090076 -0.000001456 -0.000000522 0.000000875 -0.000002048 -0.000000607 0.000002004 0.000000620 0.000001514 0.000005164 0.000010883 -0.000004607 0.000011392 -0.000000673 -0.000003101 0.000005811 -0.000001305 -0.000002285 0.000003362 -0.000000134 0.000000171 -0.000002887 0.000001388 0.000000763 -0.000001027 0.000005525 0.000013635 -0.000003022 0.000009893 -0.000001859 -0.000008515 -0.000010276 -0.000011186 0.000013528 -0.000002009 -0.000004378 0.000002194 0.000000458 -0.000006790 0.000001770 -0.000002775 0.000003044 0.000005182 -0.000002019 0.000008803 -0.000011929 0.000000164 -0.000008470 0.000000805 0.000006217 0.000000085 -0.000006733 -0.000009216 0.000010815 -0.000018997 -0.000001811 0.000002550 0.000001781 -0.000000251 -0.000003379 0.000002359 0.000000488 -0.000000569 -0.000004726 -0.000000292 0.000000170 0.000003381 -0.000000247 0.000000865 0.000002549 0.000000712 -0.000000717 -0.000004163 0.000002337 0.000001523 0.000001082 -0.000003781 0.000000945 -0.000002492 -0.000001485 -0.000001403 0.000000641 0.000002862 0.000000515 0.000000618 0.000002229 -0.000000083 0.000002000 -0.000001251 -0.000001184 -0.000000371 -0.000000935 -0.000000286 -0.000000564 -0.000000562 -0.000001094 0.000000307 0.000003559 0.000001214 0.000000098 0.000000467 -0.000000051 0.000000388 -0.000001255 0.000000383 0.000000606 -0.000000059 0.000000707 -0.000000838 -0.000000922 0.000000745 -0.000000697 -0.000001213 0.000001853 -0.000000346 -0.000000848 0.000000956 0.000000517 0.000000387 -0.000000411 -0.000000402 -0.000000587 0.000000290 0.000001004 0.000000222 0.000000160 0.000001407 0.000000092 0.000001284 -0.000001446 0.000000065 0.000000396 -0.000000195 -0.000000560 -0.000000654 -0.000000649 0.000000607 0.000000651 -0.000000045 -0.000000788 -0.000000393 -0.000000715 0.000000314 -0.000000281 -0.000000330 -0.000000293 0.000000279 0.000000328 -0.000000441 -0.000000010 -0.000000064 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4263,2.5669,1.8942;-1.6177,4.741,.2078;-2.8632,5.2123,1.9267;-3.7759,4.8791,-.0153;1.4921,-.5497,1.6598;.9503,1.3689,.5928;2.1623,-2.6348,-2.8879;4.2419,-1.4783,3.31;-1.6522,-.3652,.022;-2.0247,.6596,1.0788;-.7656,-.1978,1.2595;-2.4788,-1.637,-.0217;-1.1622,.0846,-1.3415;-1.9576,2.1044,.8183;.6029,.3427,1.1233;-2.9125,2.985,1.1172;2.8825,-.2693,1.4247;-2.7909,4.4563,.8093;3.3411,-.7285,.0414;3.6241,-.954,2.4913;2.5075,-1.5145,-.7493;4.6006,-.3453,-.4164;2.9441,-1.917,-2.0113;5.0247,-.7598,-1.6771;4.2037,-1.5457,-2.4788;1.0764,-3.3726,-2.4506;1.1748,-4.286,-1.4011;-.1104,-3.2301,-3.1647;.0611,-5.0498,-1.0594;-1.2138,-4.0089,-2.8219;-1.1346,-4.9161,-1.7662;-2.8353,.3586,1.7316;-.8384,-.9887,1.9951;-2.8317,-1.9289,.9704;-3.3533,-1.494,-.6636;-1.8903,-2.461,-.4339;-2.021,.3319,-1.9719;-.5071,.9525,-1.2998;-.616,-.7302,-1.8238;-1.0656,2.4948,.347;3.0518,.8078,1.5175;1.5314,-1.8082,-.3927;5.2463,.2661,.2039;6.0027,-.4661,-2.0398;4.5141,-1.8708,-3.4639;2.1096,-4.3934,-.8651;-.1481,-2.5197,-3.9814;.1338,-5.7597,-.2435;-2.1375,-3.9008,-3.3788;-1.9952,-5.5173,-1.4981; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Lambdacyhalothrin CONF23 gas EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] 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 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4263,2.5669,1.8942;-1.6177,4.741,.2078;-2.8632,5.2123,1.9267;-3.7759,4.8791,-.0153;1.4921,-.5497,1.6598;.9503,1.3689,.5928;2.1623,-2.6348,-2.8879;4.2419,-1.4783,3.31;-1.6522,-.3652,.022;-2.0247,.6596,1.0788;-.7656,-.1978,1.2595;-2.4788,-1.637,-.0217;-1.1622,.0846,-1.3415;-1.9576,2.1044,.8183;.6029,.3427,1.1233;-2.9125,2.985,1.1172;2.8825,-.2693,1.4247;-2.7909,4.4563,.8093;3.3411,-.7285,.0414;3.6241,-.954,2.4913;2.5075,-1.5145,-.7493;4.6006,-.3453,-.4164;2.9441,-1.917,-2.0113;5.0247,-.7598,-1.6771;4.2038,-1.5457,-2.4788;1.0764,-3.3726,-2.4506;1.1748,-4.286,-1.4011;-.1104,-3.2301,-3.1647;.0611,-5.0498,-1.0594;-1.2138,-4.0089,-2.8219;-1.1346,-4.9161,-1.7662;-2.8353,.3586,1.7316;-.8384,-.9887,1.9951;-2.8317,-1.9289,.9704;-3.3533,-1.494,-.6636;-1.8903,-2.461,-.4339;-2.021,.3319,-1.9719;-.5071,.9525,-1.2998;-.616,-.7302,-1.8238;-1.0656,2.4948,.347;3.0518,.8078,1.5175;1.5314,-1.8082,-.3927;5.2463,.2661,.2039;6.0027,-.4661,-2.0398;4.5141,-1.8708,-3.4639;2.1096,-4.3934,-.8651;-.1481,-2.5197,-3.9814;.1338,-5.7597,-.2435;-2.1375,-3.9008,-3.3788;-1.9952,-5.5173,-1.4981; Optimization Lambdacyhalothrin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7522 1.3488 1.3511 1.3523 1.3693 1.4378 1.2063 1.3765 1.3837 1.1519 1.5185 1.5315 1.5175 1.5171 1.534 1.4696 1.0834 1.4776 1.0826 1.0927 1.0942 1.0932 1.0937 1.0882 1.0931 1.3329 1.0817 1.508 1.5279 1.4685 1.0943 1.3921 1.3938 1.3947 1.08 1.3933 1.0842 1.394 1.3908 1.0836 1.0827 1.3948 1.3924 1.393 1.0829 1.3935 1.0831 1.3954 1.084 1.3942 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.8991 121.5014 116.8785 120.3079 115.4844 120.4548 113.4819 121.9332 114.5395 122.2018 112.8172 114.466 120.1089 115.4829 123.015 115.6681 113.091 111.9368 110.0416 110.4475 108.0219 108.3533 107.9166 109.3607 113.358 109.6963 108.3238 107.8542 108.0928 125.2424 118.0131 116.7444 122.6652 109.0808 128.2002 124.1061 113.1415 122.7521 112.3113 106.1798 109.1346 111.4587 109.0382 108.6152 107.2913 107.1965 111.5387 106.8764 111.8827 111.7679 120.2833 119.0733 120.643 119.31 120.4722 120.2175 119.3753 120.3516 120.2725 123.2942 116.0103 120.6271 120.6626 119.8007 119.5365 119.3806 118.9577 121.6593 122.1139 116.8875 120.8672 119.1608 119.8837 120.9555 119.444 118.917 121.6366 120.546 119.346 120.1048 120.3281 119.5134 120.1576 119.6475 120.1356 120.2164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 27 27 -1 -2 180.6015 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.2518 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 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -6.7093 170.8245 -81.0301 156.9098 40.0069 -21.186 161.8105 -50.8924 133.2414 -143.0051 2.1812 1.4558 146.642 139.3567 -1.7761 -3.0455 -144.1783 -32.2505 87.8784 -153.0769 35.9089 156.0378 -84.9175 -179.0805 -58.9516 60.0931 -82.1372 38.8422 159.7664 -153.463 -32.4836 88.4406 63.4413 -175.5793 -54.6551 -2.9925 143.2293 -145.7376 0.4842 132.9776 -47.0682 -154.4225 25.5317 -12.232 167.7222 -124.0125 53.3454 164.969 -17.6731 17.9772 -164.6649 0.5198 -179.2591 -179.435 0.7862 -179.7529 60.0564 -59.7623 0.048 -120.1428 120.0386 -9.5915 170.1793 109.4171 -70.8121 -130.6839 49.0869 179.6944 -0.1073 -0.0728 -179.8745 -179.9613 0.2974 -0.1913 -179.9326 -176.5067 0.3637 3.2956 -179.8341 0.1695 -179.9849 179.911 -0.2434 176.7041 -2.7361 -0.3853 -179.8255 0.1161 179.5407 -179.7299 -0.3053 -176.4833 3.4652 -0.7789 179.1695 176.0873 -3.3567 0.1663 -179.2777 0.7281 -179.9314 -179.2197 0.1208 0.5059 -179.8386 179.9343 -0.4103 -0.0693 179.6744 -179.4047 0.3389 -0.5544 179.7022 179.7924 0.049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00103 0.00182 0.00237 0.00275 0.00302 0.00396 0.01498 0.01540 0.01727 0.01730 0.01763 0.01807 0.01863 0.01883 0.01940 0.01983 0.02050 0.02121 0.02146 0.02277 0.02305 0.02334 0.02375 0.02503 0.02549 0.02577 0.02647 0.02855 0.02952 0.02995 0.03013 0.03131 0.03226 0.03592 0.03995 0.04448 0.04515 0.04588 0.04772 0.04812 0.05561 0.06206 0.06298 0.06355 0.06850 0.07630 0.08767 0.09250 0.10793 0.10913 0.11188 0.11229 0.11458 0.11814 0.11906 0.12206 0.12211 0.12300 0.12319 0.12433 0.12499 0.12626 0.12862 0.13802 0.14151 0.14793 0.15314 0.15859 0.16008 0.16648 0.17124 0.17672 0.18058 0.18352 0.18565 0.18962 0.19172 0.19390 0.19639 0.20201 0.20509 0.21397 0.21753 0.22331 0.22691 0.23486 0.23526 0.24183 0.24948 0.25916 0.25957 0.26307 0.27901 0.29460 0.29656 0.30229 0.30595 0.30955 0.31887 0.32755 0.32952 0.33076 0.33169 0.33331 0.33761 0.33870 0.34105 0.34422 0.34686 0.35104 0.35449 0.35476 0.35500 0.35561 0.35600 0.35656 0.35708 0.35805 0.35956 0.36053 0.36135 0.36241 0.36469 0.37005 0.39192 0.39550 0.40094 0.41002 0.43371 0.43734 0.45356 0.46210 0.46324 0.46619 0.46660 0.49670 0.50908 0.50944 0.51997 0.62490 0.85552 1.11192 1.25389 Angle between quadratic step and forces= 83.01 degrees. 1 2 0.00102451 0.00000092 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31122 2.54890 2.55328 2.55552 2.58753 2.71702 2.27963 2.60123 2.61486 2.17680 2.86952 2.89406 2.86767 2.86688 2.89890 2.77714 2.04741 2.79227 2.04574 2.06499 2.06782 2.06590 2.06685 2.05631 2.06563 2.51880 2.04421 2.84979 2.88730 2.77504 2.06788 2.63069 2.63399 2.63554 2.04081 2.63291 2.04879 2.63424 2.62828 2.04773 2.04608 2.63583 2.63117 2.63245 2.04641 2.63329 2.04670 2.63686 2.04841 2.63458 2.04839 2.04765 2.02282 2.12060 2.03992 2.09977 2.01558 2.10233 1.98063 2.12814 1.99909 2.13282 1.96903 1.99781 2.09630 2.01556 2.14702 2.01879 1.97381 1.95367 1.92059 1.92767 1.88534 1.89112 1.88350 1.90870 1.97847 1.91456 1.89061 1.88241 1.88658 2.18589 2.05972 2.03757 2.14091 1.90382 2.23752 2.16606 1.97469 2.14243 1.96020 1.85319 1.90476 1.94532 1.90308 1.89569 1.87259 1.87093 1.94672 1.86534 1.95272 1.95072 2.09934 2.07822 2.10562 2.08235 2.10264 2.09819 2.08349 2.10053 2.09915 2.15189 2.02476 2.10534 2.10596 2.09092 2.08631 2.08358 2.07620 2.12335 2.13129 2.04007 2.10953 2.07975 2.09236 2.11107 2.08469 2.07549 2.12296 2.10392 2.08298 2.09622 2.10012 2.08590 2.09715 2.08824 2.09676 2.09817 3.15209 3.18089 -0.11710 2.98145 -1.41424 2.73859 0.69825 -0.36976 2.82413 -0.88824 2.32550 -2.49591 0.03807 0.02541 2.55939 2.43223 -0.03100 -0.05315 -2.51639 -0.56288 1.53377 -2.67170 0.62673 2.72337 -1.48209 -3.12554 -1.02890 1.04882 -1.43356 0.67793 2.78845 -2.67843 -0.56695 1.54358 1.10726 -3.06444 -0.95391 -0.05223 2.49982 -2.54360 0.00845 2.32090 -0.82150 -2.69518 0.44561 -0.21349 2.92731 -2.16443 0.93105 2.87925 -0.30845 0.31376 -2.87395 0.00907 -3.12866 -3.13173 0.01372 -3.13728 1.04818 -1.04305 0.00084 -2.09689 2.09507 -0.16740 2.97019 1.90969 -1.23590 -2.28086 0.85673 3.13626 -0.00187 -0.00127 -3.13940 -3.14092 0.00519 -0.00334 -3.14042 -3.08062 0.00635 0.05752 -3.13870 0.00296 -3.14133 3.14004 -0.00425 3.08407 -0.04775 -0.00673 -3.13855 0.00203 3.13358 -3.13688 -0.00533 -3.08021 0.06048 -0.01359 3.12710 3.07330 -0.05859 0.00290 -3.12899 0.01271 -3.14039 -3.12797 0.00211 0.00883 -3.13878 3.14045 -0.00716 -0.00121 3.13591 -3.13120 0.00591 -0.00968 3.13640 3.13797 0.00085 0.00000 -0.00000 0.00000 -0.00002 0.00001 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 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00000 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00128 -0.00111 -0.00135 -0.00118 -0.00133 -0.00116 0.00018 0.00020 0.00000 0.00003 -0.00022 -0.00026 -0.00004 -0.00008 -0.00000 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00007 0.00002 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00004 0.00005 -0.00001 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-0.00033 -0.00029 -0.00027 -0.00023 -0.00026 -0.00021 0.00018 0.00019 0.00024 0.00025 0.00013 0.00014 0.00002 -0.00006 -0.00002 -0.00010 0.00020 0.00023 0.00023 0.00027 0.00031 0.00031 -0.00128 -0.00111 -0.00135 -0.00118 -0.00133 -0.00116 0.00018 0.00020 0.00000 0.00003 -0.00022 -0.00026 -0.00004 -0.00008 -0.00000 0.00004 -0.00002 0.00002 0.00003 0.00001 0.00007 0.00005 -0.00001 0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 3.31122 2.54890 2.55331 2.55546 2.58754 2.71706 2.27962 2.60123 2.61488 2.17680 2.86950 2.89408 2.86769 2.86687 2.89887 2.77715 2.04741 2.79229 2.04573 2.06499 2.06782 2.06590 2.06685 2.05631 2.06563 2.51880 2.04421 2.84983 2.88728 2.77505 2.06788 2.63071 2.63397 2.63552 2.04082 2.63294 2.04879 2.63426 2.62826 2.04773 2.04608 2.63584 2.63116 2.63244 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0.1882460 0.0757411 0.0642132 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 804 801 801 804 804 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728869 -1928.47519728895 -0.000000000261 -1928.47519729 2 1.921750280533e+03 -1.093666731996e+04 3.881799506039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323210721 LenY= 11322512661 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15503 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= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.78% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.21D+02 8.12D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 7.97D+01 1.35D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.41D+00 1.02D-01. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 1.07D-02 6.49D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 3.80D-05 3.60D-04. 144 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 6.53D-08 1.66D-05. 62 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 8.22D-11 5.19D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 1.01D-13 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 959 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.427 25.028 320.672 8.154 8.791 254.154 417.958 39.677 478.800 5.985 11.401 433.930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT96971.600S Sun Sep 8 03:58:36 2024 -101.57687 -24.72562 -24.71929 -24.71927 -19.20530 -19.18688 -19.14631 -14.33457 -10.44559 -10.33849 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22493 -10.22435 -10.22185 -10.21994 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24254 -1.23737 -1.14696 -1.10648 -1.06239 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80337 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64981 -0.64301 -0.63287 -0.61411 -0.61055 -0.60649 -0.59668 -0.58062 -0.57355 -0.56732 -0.55387 -0.53906 -0.53741 -0.51524 -0.50731 -0.50330 -0.50096 -0.49593 -0.49414 -0.48466 -0.48081 -0.47689 -0.47001 -0.46721 -0.45972 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2.22862 2.25531 2.26115 2.26677 2.28906 2.31464 2.32334 2.33123 2.33975 2.35525 2.36639 2.38877 2.39586 2.39987 2.40949 2.42101 2.42632 2.43508 2.43958 2.45930 2.47029 2.47819 2.49008 2.50005 2.50883 2.51734 2.53288 2.55030 2.57807 2.58668 2.59491 2.60587 2.61138 2.61764 2.63414 2.63802 2.64653 2.66392 2.66451 2.68093 2.68398 2.69823 2.70287 2.70631 2.71744 2.72172 2.72697 2.73419 2.74144 2.74601 2.74858 2.75380 2.76296 2.76901 2.77185 2.77546 2.78100 2.79680 2.80135 2.81629 2.82400 2.83351 2.84019 2.84193 2.84740 2.85005 2.85755 2.86423 2.86775 2.87886 2.88657 2.88812 2.89740 2.90254 2.90920 2.91601 2.92313 2.93221 2.94384 2.95774 2.96136 2.97184 2.98487 2.99381 2.99611 3.02662 3.03148 3.04626 3.06010 3.06168 3.07303 3.07676 3.08448 3.10976 3.11282 3.12056 3.12600 3.14349 3.16644 3.16800 3.18869 3.20291 3.21251 3.22426 3.25690 3.26451 3.27540 3.32166 3.33860 3.34703 3.36652 3.36995 3.38709 3.41668 3.42035 3.45008 3.50049 3.52514 3.53060 3.53830 3.55465 3.60112 3.60842 3.61018 3.63507 3.66429 3.67474 3.70305 3.70359 3.72198 3.73878 3.74327 3.75793 3.76283 3.77475 3.78187 3.79489 3.81241 3.82573 3.85337 3.88239 3.90706 3.92228 3.92748 3.97003 3.97310 4.00876 4.01974 4.02171 4.02632 4.05929 4.09266 4.10571 4.12184 4.13238 4.13779 4.15998 4.16339 4.16818 4.18141 4.19519 4.25669 4.29673 4.30645 4.52920 4.53521 4.62883 4.68980 4.82174 4.84393 4.91070 4.92684 5.11225 5.12133 5.14153 5.28354 5.41451 5.42652 5.65530 5.88958 5.89206 6.29989 6.33920 6.35905 6.37075 6.38559 6.40883 6.46021 6.72326 6.75733 9.79809 23.46929 23.59437 23.60971 23.62462 23.74788 23.77773 23.85293 23.87394 23.93235 23.93530 23.95091 23.95304 23.96837 23.98785 23.99574 24.05613 24.05920 24.07616 24.08531 24.17164 24.17594 24.19400 24.35071 25.86216 26.16094 26.61236 35.88057 49.91833 49.97006 50.01911 66.73716 66.75782 66.81175 215.79620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405283 -0.147674 -0.070150 -0.073912 0.186062 -0.145293 0.041781 -0.236054 0.166035 -0.306077 -0.076514 -0.414868 -0.746827 0.036987 -0.881322 -0.279009 1.038897 0.403759 0.450115 -0.600705 1.030100 -0.378794 -1.131945 -0.097759 -0.592281 -0.320629 -0.125705 0.098950 -0.065144 -0.054649 -0.161008 0.175096 0.188138 0.139150 0.154510 0.199731 0.156430 0.164217 0.191238 0.196174 0.225011 0.172154 0.124863 0.137407 0.136489 0.149975 0.141189 0.134261 0.131148 0.131167 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.405283 -0.147674 -0.070150 -0.073912 0.186062 -0.145293 0.041781 -0.236054 0.166035 -0.130981 0.111624 0.078523 -0.234941 0.233161 -0.881322 -0.279009 1.263908 0.403759 0.450115 -0.600705 1.202254 -0.253931 -1.131945 0.039648 -0.455792 -0.320629 0.024271 0.240140 0.069118 0.076499 -0.029841 -0.00000 -1.16265509e+00 1.61399291e+00 -2.96271660e-01 3.11427447e+02 2.50277959e+01 3.20671618e+02 8.15439167e+00 8.79065190e+00 2.54154382e+02 -3.0058 -0.9084 0.0015 0.0015 0.0020 2.4008 6.4000 11.6852 18.1810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2467 11.6820 18.1757 25.1511 35.0763 37.8494 46.2355 58.7173 61.3919 73.7163 80.7128 98.2959 104.3809 140.6602 163.0588 167.8032 188.8723 203.7525 210.2016 217.7558 225.1233 238.8377 257.9378 260.5100 277.3762 313.1641 328.0227 330.0162 351.5531 370.6782 380.4267 393.4913 410.4964 423.4881 427.8417 451.4956 463.2807 474.8272 486.1996 500.6667 525.8643 546.4774 565.1450 583.3213 602.2717 622.6802 624.4898 635.0148 649.5701 668.2461 676.8136 704.2487 709.0634 716.2967 748.5093 770.3095 783.8046 792.6381 810.0614 827.6951 846.6807 850.6099 866.5270 898.2895 908.9730 927.9646 934.6853 949.7022 966.0633 977.2116 982.7366 986.5181 991.0986 991.4822 1003.3396 1012.9964 1015.9025 1017.7881 1026.1448 1041.6279 1044.0992 1078.7910 1100.8349 1102.1768 1113.0003 1119.0398 1138.2483 1149.1112 1160.1580 1170.7971 1187.8317 1193.0614 1197.4991 1207.8195 1229.7329 1253.9172 1272.0469 1274.3100 1296.2650 1313.0314 1326.1580 1327.2005 1332.7712 1349.0155 1354.2861 1361.3329 1415.2233 1422.9972 1435.3097 1447.8135 1473.4568 1485.6551 1487.4250 1496.9259 1512.4679 1516.8793 1518.9288 1522.0397 1626.9862 1628.0295 1640.0052 1645.6906 1702.9947 1787.2577 2361.1083 3022.4355 3034.7167 3053.6943 3086.9325 3090.8282 3099.9423 3141.0115 3160.7201 3166.6040 3169.4966 3175.3628 3175.4045 3184.9018 3187.3214 3194.9986 3198.1814 3200.7048 3211.4070 3219.2378 6.4695 10.0276 8.3649 5.7959 5.5045 8.2627 13.4337 6.0832 5.1527 6.9418 4.3212 7.2764 7.3020 6.0815 4.6834 4.0570 3.5846 4.6253 5.8888 4.6941 1.3026 5.2256 2.1582 2.4681 5.6633 6.7246 5.3486 5.5796 4.5895 14.9077 5.3166 3.4467 4.7342 3.0981 4.7832 3.6617 4.0092 6.6336 5.3058 3.4974 3.4196 14.8518 5.3470 7.5846 6.5164 5.3929 8.6525 6.2058 7.9319 4.5724 4.9435 2.5323 2.0773 9.6856 3.1278 3.7396 1.9788 5.2454 1.9318 4.5163 1.2907 4.3085 4.9342 1.5726 1.4628 1.4686 1.7616 3.3906 3.3940 3.9130 1.5129 1.3565 1.4014 1.3543 1.2873 4.2744 5.8572 5.1112 1.4871 3.0856 2.0494 1.4619 1.5385 2.4499 1.7374 11.7888 4.0249 1.7198 2.9579 1.8208 1.1431 1.1943 1.1792 3.5020 3.1779 2.3589 3.8025 4.6324 2.0303 1.7525 1.3836 2.3195 2.1274 1.8567 1.4431 2.0156 1.5458 1.2748 1.3826 1.7835 2.7561 2.3254 1.0433 1.0572 1.0856 1.2330 1.8738 2.2574 5.9499 5.7087 6.1611 5.8048 7.3212 11.5086 12.6661 1.0352 1.0396 1.0823 1.1012 1.1010 1.1023 1.0978 1.0883 1.0859 1.0879 1.0889 1.0894 1.0923 1.0925 1.0943 1.0975 1.0955 1.0879 1.0899 0.0001 0.0008 0.0016 0.0022 0.0040 0.0070 0.0169 0.0124 0.0114 0.0222 0.0166 0.0414 0.0469 0.0709 0.0734 0.0673 0.0753 0.1131 0.1533 0.1311 0.0389 0.1756 0.0846 0.0987 0.2567 0.3886 0.3391 0.3580 0.3342 1.2069 0.4533 0.3144 0.4700 0.3274 0.5159 0.4398 0.5070 0.8812 0.7390 0.5165 0.5571 2.6132 1.0062 1.5205 1.3926 1.2320 1.9881 1.4744 1.9719 1.2030 1.3342 0.7400 0.6154 2.9279 1.0325 1.3074 0.7163 1.9417 0.7469 1.8229 0.5451 1.8367 2.1829 0.7476 0.7121 0.7451 0.9067 1.8018 1.8663 2.2016 0.8608 0.7778 0.8111 0.7844 0.7635 2.5843 3.5616 3.1195 0.9226 1.9725 1.3163 1.0024 1.0985 1.7535 1.2681 8.6978 3.0724 1.3380 2.3457 1.4705 0.9503 1.0016 0.9963 3.0100 2.8315 2.1852 3.6251 4.4321 2.0100 1.7802 1.4337 2.4072 2.2264 1.9908 1.5595 2.2008 1.8242 1.5209 1.6782 2.2027 3.5255 3.0240 1.3600 1.3958 1.4631 1.6715 2.5471 3.0812 9.2795 8.9149 9.7634 9.2626 12.5101 21.6594 41.6031 5.5718 5.6409 5.9461 6.1828 6.1973 6.2408 6.3811 6.4057 6.4156 6.4391 6.4689 6.4717 6.5279 6.5392 6.5812 6.6138 6.6122 6.6103 6.6547 0.4015 0.2480 0.2545 0.8143 0.6415 0.3758 0.0628 2.3358 0.1849 0.9663 0.4660 1.8341 2.9106 1.2164 1.4329 0.8176 0.0408 0.2146 4.1337 0.5310 0.0730 2.2702 0.2675 1.1305 4.5762 1.3472 16.5613 2.6490 1.7156 0.2693 0.3559 9.3451 2.1933 1.4232 5.2473 3.8087 4.4467 2.2490 0.2119 15.2400 3.3982 1.6306 6.5786 0.4040 1.5308 1.3030 2.1185 0.5235 10.4150 1.3343 4.0846 25.8066 36.2129 17.3635 1.3494 4.1645 60.1472 85.3102 24.9861 69.6746 4.2008 9.6767 20.9890 19.8374 2.7128 4.9704 20.4291 52.6550 49.3478 6.9112 0.6339 0.1484 34.6046 13.2995 0.2222 17.3983 3.9228 5.7204 52.4526 74.1099 4.5894 51.0628 4.9298 262.8708 34.9695 279.6040 429.4611 10.0897 59.0799 11.3023 5.3508 27.8228 3.5365 106.3136 55.7476 95.2099 241.6573 452.6018 55.6013 3.5895 12.2336 3.3172 3.9322 3.7241 11.1868 11.2929 66.7605 13.2974 20.4144 42.2497 46.2017 16.2533 0.5440 6.6976 14.1684 20.3893 145.9644 13.4517 11.0804 132.7832 22.8011 22.0320 26.3641 165.0165 2.7721 16.6281 16.3474 7.6585 7.9642 21.8368 12.8480 4.2079 1.0950 0.7828 2.8022 0.6537 6.6035 8.9586 14.5116 4.4517 1.1647 3.8460 24.9516 1.3483 0.00 0.04 -0.09 -0.01 -0.08 0.03 0.02 0.01 -0.01 -0.04 -0.05 -0.07 -0.01 0.02 0.06 0.00 -0.05 0.07 0.03 0.01 0.00 -0.20 0.19 0.06 0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.00 0.02 0.01 -0.01 -0.05 -0.01 -0.07 -0.01 0.00 -0.03 -0.00 0.00 -0.01 0.05 -0.00 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Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4263,2.5669,1.8942;-1.6177,4.741,.2078;-2.8632,5.2123,1.9267;-3.7759,4.8791,-.0153;1.4921,-.5497,1.6598;.9503,1.3689,.5928;2.1623,-2.6348,-2.8879;4.2419,-1.4783,3.31;-1.6522,-.3652,.022;-2.0247,.6596,1.0788;-.7656,-.1978,1.2595;-2.4788,-1.637,-.0217;-1.1622,.0846,-1.3415;-1.9576,2.1044,.8183;.6029,.3427,1.1233;-2.9125,2.985,1.1172;2.8825,-.2693,1.4247;-2.7909,4.4563,.8093;3.3411,-.7285,.0414;3.6241,-.954,2.4913;2.5075,-1.5145,-.7493;4.6006,-.3453,-.4164;2.9441,-1.917,-2.0113;5.0247,-.7598,-1.6771;4.2038,-1.5457,-2.4788;1.0764,-3.3726,-2.4506;1.1748,-4.286,-1.4011;-.1104,-3.2301,-3.1647;.0611,-5.0498,-1.0594;-1.2138,-4.0089,-2.8219;-1.1346,-4.9161,-1.7662;-2.8353,.3586,1.7316;-.8384,-.9887,1.9951;-2.8317,-1.9289,.9704;-3.3533,-1.494,-.6636;-1.8903,-2.461,-.4339;-2.021,.3319,-1.9719;-.5071,.9525,-1.2998;-.616,-.7302,-1.8238;-1.0656,2.4948,.347;3.0518,.8078,1.5175;1.5314,-1.8082,-.3927;5.2463,.2661,.2039;6.0027,-.4661,-2.0398;4.5141,-1.8708,-3.4639;2.1096,-4.3934,-.8651;-.1481,-2.5197,-3.9814;.1338,-5.7597,-.2435;-2.1375,-3.9008,-3.3788;-1.9952,-5.5173,-1.4981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Lambdacyhalothrin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7027880010 50 50 50 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 -0.0604518993 0.000000 3.931829 0.000000 3.072901 2.174458 0.000000 3.068460 2.174089 2.171463 0.000000 6.692940 6.306423 7.227824 7.747864 0.000000 5.660097 4.256046 5.576226 5.918451 2.261224 0.000000 9.661017 8.847228 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4.338798 8.359917 2.519323 8.898924 1.393846 3.127040 2.420480 0.000000 9.469961 8.370328 10.002972 9.763616 4.177854 4.642564 1.376511 5.494836 5.260019 6.393446 5.235938 5.783056 4.616931 6.942927 4.518044 8.253239 3.811129 9.025713 2.404979 4.654339 1.394667 2.785317 0.000000 10.636896 8.828007 10.529682 10.583484 4.864027 5.126895 3.629744 5.099058 6.901010 7.700936 6.516686 7.733848 6.253300 7.948822 5.348876 9.210390 3.801440 9.719773 2.406088 4.401685 2.786878 1.393278 2.404150 0.000000 10.512595 8.979416 10.724840 10.536700 5.047080 5.339924 2.349660 5.789315 6.476081 7.504244 6.362852 7.120496 5.722297 7.883937 5.432059 9.170582 4.314182 9.785735 2.786357 5.038605 2.422633 2.419113 1.393980 1.390824 0.000000 9.188863 8.952990 10.410725 9.877568 5.003691 5.635634 1.383723 6.840597 4.754362 6.191360 5.218962 4.642316 4.265400 7.063205 5.176924 8.310248 5.283063 9.320641 4.281411 6.063226 2.897415 5.071733 2.408312 4.797319 3.621938 0.000000 9.444184 9.585023 10.844240 10.508470 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6.925435 8.942673 7.738020 10.267902 7.333420 8.265328 6.071068 8.451299 6.133711 8.482086 7.427143 3.865504 3.402125 3.400279 2.153915 2.153682 1.083570 6.757458 5.835191 4.435107 4.327632 3.238007 5.868488 6.641684 4.992524 8.274263 8.635648 5.236109 9.422515 9.474966 7.715723 4.302728 4.308667 2.483081 2.484046 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.281,1.2403,1.0815;4.5957,-1.3792,-1.7695;6.2063,-1.3389,-.3092;6.001,.2795,-1.7423;-.7835,-1.5574,1.5174;.6444,-1.7306,-.2273;-3.9846,.772,-1.6137;-2.7342,-3.8067,3.0283;.8844,1.3744,.4107;2.1552,.7173,.9196;.7894,.1341,1.304;.4793,2.6826,1.0645;.5163,1.2936,-1.0588;3.0813,.0153,.0199;.2734,-1.137,.7551;4.4052,.1694,.0061;-1.5286,-2.6719,.9978;5.3026,-.5694,-.9547;-2.5376,-2.2484,-.0686;-2.1938,-3.2925,2.1505;-2.7972,-.8992,-.2929;-3.188,-3.2305,-.8137;-3.7174,-.5353,-1.2758;-4.1087,-2.8514,-1.7882;-4.3792,-1.5076,-2.0239;-3.7057,1.8143,-.7473;-4.1327,1.8092,.5805;-3.0505,2.92,-1.2827;-3.8817,2.923,1.3786;-2.8165,4.0335,-.4782;-3.2251,4.0373,.8547;2.6348,1.2394,1.7389;.4714,.317,2.3225;.7704,2.7202,2.1171;.9572,3.5223,.5509;-.6032,2.8219,1.0015;1.0626,2.0627,-1.6123;.7383,.3271,-1.5067;-.5524,1.4874,-1.1821;2.6653,-.6854,-.6915;-.8335,-3.3969,.5635;-2.2902,-.1405,.2846;-2.983,-4.2799,-.6342;-4.6185,-3.6092,-2.3714;-5.0861,-1.1947,-2.7821;-4.6528,.9459,.9767;-2.7431,2.8946,-2.321;-4.2112,2.9218,2.4112;-2.3088,4.8959,-.8946;-3.0379,4.9022,1.48; 0.1882460 0.0757411 0.0642132 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 804 801 802 804 804 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728880 -1928.47519728872 0.000000000084 -1928.47519729 2 1.921750280535e+03 -1.093666731955e+04 3.881799505626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323210721 LenY= 11322512661 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.25357 0.25563 0.25650 0.26076 0.26290 0.26678 0.26844 0.27006 0.27267 0.27339 0.27538 0.27598 0.28105 0.28184 0.28574 0.28853 0.29093 0.29211 0.29556 0.30027 0.30274 0.30634 0.30766 0.30917 0.31059 0.31412 0.31666 0.31936 0.32667 0.32984 0.33378 0.33435 0.33832 0.34133 0.34515 0.34609 0.34867 0.35137 0.35602 0.35904 0.36052 0.36308 0.36519 0.36691 0.37204 0.37583 0.37868 0.38194 0.38668 0.38968 0.39578 0.39619 0.39924 0.40652 0.40706 0.41164 0.41893 0.42273 0.42894 0.43646 0.43756 0.44807 0.45256 0.45776 0.46338 0.46641 0.46832 0.47733 0.48106 0.48835 0.49096 0.49464 0.50853 0.51334 0.51659 0.52303 0.52644 0.53163 0.53277 0.54214 0.54324 0.55164 0.56015 0.56068 0.56587 0.56873 0.57106 0.57645 0.57819 0.58146 0.58460 0.59067 0.59173 0.59700 0.60337 0.61013 0.61600 0.62633 0.62807 0.63014 0.63479 0.63779 0.64029 0.64514 0.64727 0.65339 0.65545 0.65732 0.66260 0.66607 0.67104 0.67313 0.67535 0.67778 0.68404 0.68496 0.68769 0.69193 0.69425 0.69641 0.70266 0.70578 0.70789 0.71440 0.71639 0.71857 0.72342 0.72656 0.73422 0.73891 0.73965 0.74522 0.75007 0.75376 0.75621 0.76257 0.76659 0.77333 0.77637 0.77896 0.78450 0.78868 0.79039 0.79555 0.80063 0.80849 0.81558 0.81813 0.82447 0.82768 0.83488 0.84100 0.84476 0.85091 0.86384 0.86994 0.87211 0.88268 0.88424 0.88956 0.89583 0.89912 0.90830 0.90981 0.91415 0.91629 0.92264 0.93690 0.94031 0.94272 0.95216 0.95692 0.95787 0.96999 0.97425 0.97674 0.98819 0.99511 0.99799 1.00255 1.01063 1.01598 1.02593 1.02782 1.03462 1.03870 1.04630 1.05395 1.05591 1.06108 1.06686 1.07183 1.07985 1.08694 1.09483 1.10354 1.10841 1.11619 1.11977 1.12972 1.13766 1.14332 1.14824 1.15521 1.16241 1.17614 1.18582 1.20121 1.21764 1.22594 1.24141 1.25946 1.27060 1.27962 1.28794 1.29572 1.29864 1.31191 1.32306 1.32692 1.33625 1.34469 1.35032 1.35893 1.37207 1.38723 1.39185 1.39653 1.40800 1.41028 1.41278 1.41897 1.42751 1.43114 1.43798 1.44457 1.45246 1.46544 1.46956 1.47633 1.47979 1.48612 1.48993 1.49354 1.50082 1.50227 1.50862 1.51027 1.51400 1.52257 1.53208 1.53420 1.54156 1.54413 1.54950 1.55427 1.55734 1.56148 1.56514 1.57157 1.57959 1.58339 1.58674 1.59439 1.60436 1.60481 1.60961 1.63067 1.63913 1.64676 1.65026 1.65865 1.66080 1.66212 1.67743 1.68228 1.69077 1.69384 1.69852 1.70317 1.70590 1.71259 1.72012 1.72821 1.74162 1.74585 1.75092 1.75648 1.75925 1.77222 1.77298 1.77673 1.78757 1.79054 1.80019 1.81493 1.82092 1.82272 1.82629 1.83521 1.84359 1.85524 1.86418 1.87837 1.88446 1.88988 1.90208 1.90324 1.90959 1.91461 1.91979 1.92683 1.92782 1.93176 1.93891 1.94238 1.94543 1.95262 1.96354 1.97017 1.97737 1.98241 1.99306 1.99792 2.00282 2.00675 2.01228 2.01901 2.03647 2.03936 2.05064 2.05842 2.06824 2.07258 2.07473 2.08580 2.08942 2.09137 2.09616 2.10175 2.10750 2.12067 2.13228 2.14747 2.17535 2.17960 2.18673 2.19169 2.20953 2.22699 2.22862 2.25531 2.26115 2.26677 2.28906 2.31464 2.32334 2.33123 2.33975 2.35525 2.36639 2.38877 2.39586 2.39987 2.40949 2.42101 2.42632 2.43508 2.43958 2.45930 2.47029 2.47819 2.49008 2.50005 2.50883 2.51734 2.53288 2.55030 2.57807 2.58668 2.59491 2.60587 2.61138 2.61764 2.63414 2.63802 2.64653 2.66392 2.66451 2.68093 2.68398 2.69823 2.70287 2.70631 2.71744 2.72172 2.72697 2.73419 2.74144 2.74601 2.74858 2.75380 2.76296 2.76901 2.77185 2.77546 2.78100 2.79680 2.80135 2.81629 2.82400 2.83351 2.84019 2.84193 2.84740 2.85005 2.85755 2.86423 2.86775 2.87886 2.88657 2.88812 2.89740 2.90254 2.90920 2.91601 2.92313 2.93221 2.94384 2.95774 2.96136 2.97184 2.98487 2.99381 2.99611 3.02662 3.03148 3.04626 3.06010 3.06168 3.07303 3.07676 3.08448 3.10976 3.11282 3.12056 3.12600 3.14349 3.16644 3.16800 3.18869 3.20291 3.21251 3.22426 3.25690 3.26451 3.27540 3.32166 3.33860 3.34703 3.36652 3.36995 3.38709 3.41668 3.42035 3.45008 3.50049 3.52514 3.53060 3.53830 3.55465 3.60112 3.60842 3.61018 3.63507 3.66429 3.67474 3.70305 3.70359 3.72198 3.73878 3.74327 3.75793 3.76283 3.77475 3.78187 3.79489 3.81241 3.82573 3.85337 3.88239 3.90706 3.92228 3.92748 3.97003 3.97310 4.00876 4.01974 4.02171 4.02632 4.05929 4.09266 4.10571 4.12184 4.13238 4.13779 4.15998 4.16339 4.16818 4.18141 4.19519 4.25669 4.29673 4.30645 4.52920 4.53521 4.62883 4.68980 4.82174 4.84393 4.91070 4.92684 5.11225 5.12133 5.14153 5.28354 5.41451 5.42652 5.65530 5.88958 5.89206 6.29989 6.33920 6.35905 6.37075 6.38559 6.40883 6.46021 6.72326 6.75733 9.79809 23.46929 23.59437 23.60971 23.62462 23.74788 23.77773 23.85293 23.87394 23.93235 23.93530 23.95091 23.95304 23.96837 23.98785 23.99574 24.05613 24.05920 24.07616 24.08531 24.17164 24.17594 24.19400 24.35071 25.86216 26.16094 26.61236 35.88057 49.91833 49.97006 50.01911 66.73716 66.75782 66.81175 215.79620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405283 -0.147674 -0.070150 -0.073912 0.186062 -0.145293 0.041781 -0.236054 0.166035 -0.306077 -0.076514 -0.414868 -0.746827 0.036987 -0.881322 -0.279009 1.038897 0.403759 0.450115 -0.600705 1.030100 -0.378794 -1.131946 -0.097759 -0.592281 -0.320629 -0.125705 0.098950 -0.065144 -0.054649 -0.161008 0.175096 0.188138 0.139150 0.154510 0.199731 0.156430 0.164217 0.191238 0.196174 0.225011 0.172154 0.124863 0.137407 0.136489 0.149975 0.141189 0.134261 0.131148 0.131167 -0.00000 -2.9552 4.1024 -0.7530 5.1117 -214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717 -17.4579 14.6760 2.7819 -0.6273 14.5024 15.8717 -9.1358 35.4598 -57.7896 46.9784 6.4451 -13.3734 55.6826 55.3323 -59.3376 -65.9799 -14783.2563 -5188.3779 -2148.8051 99.1544 163.0732 -149.2557 286.7731 69.6091 223.5522 -3312.8487 -2667.6866 -1369.6848 290.2233 174.1773 -154.5149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Lambdacyhalothrin CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=4.925e-10 Dipole=-0.453271,-1.5418703,-1.2090073 Quadrupole=4.9038045,-4.5093434,-0.3944611,17.5155613,-8.44938,1.0783275 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4263079479 2.5668611121 1.8942266341 0 -1.6177014513 4.7409990454 0.2077708504 0 -2.8632408611 5.2123259437 1.9267093899 0 -3.7759092951 4.8790692905 -0.0152550085 0 1.4920765882 -0.5497399834 1.6597803933 0 0.9502981438 1.3689004124 0.5928076774 0 2.1622944398 -2.6347723405 -2.8878828455 0 4.2419194092 -1.4782950487 3.3099969308 0 -1.6521618771 -0.3651833097 0.0220480029 0 -2.0246861326 0.6596428164 1.0788102456 0 -0.7655552662 -0.1977911696 1.2595097047 0 -2.4787604835 -1.6370495614 -0.0217319576 0 -1.1621932768 0.0845627464 -1.3414837561 0 -1.9575902012 2.1044076682 0.8182970911 0 0.6028959267 0.3426775371 1.1232882729 0 -2.9124631182 2.9850052401 1.1172424508 0 2.8825047417 -0.2692620684 1.4246741524 0 -2.7909259967 4.4562535348 0.8092564433 0 3.3410537807 -0.7284761093 0.04144628 0 3.6241152757 -0.9540074436 2.4912540205 0 2.5075451247 -1.5145316605 -0.749329139 0 4.6005570326 -0.3452692956 -0.4163871319 0 2.9440569984 -1.9169593317 -2.0113137001 0 5.0247407675 -0.759804644 -1.6771223066 0 4.2037498997 -1.5457298086 -2.4787995606 0 1.0764229568 -3.3726037187 -2.4506444461 0 1.1747833872 -4.2859784568 -1.4010707268 0 -0.1103594368 -3.2300557982 -3.1647037639 0 0.0610788826 -5.0498050374 -1.0593582977 0 -1.2138106369 -4.0089392315 -2.8219105983 0 -1.1345604361 -4.9160531503 -1.7661896339 0 -2.8352698256 0.3585744984 1.7316160461 0 -0.8384045904 -0.9886859262 1.9951116457 0 -2.831685651 -1.9289085238 0.9704167561 0 -3.3533382068 -1.4939823885 -0.663611728 0 -1.8902582763 -2.4610143629 -0.4339078803 0 -2.0210283468 0.3319214556 -1.9719265024 0 -0.5071296354 0.9524519438 -1.2998419392 0 -0.6159759331 -0.730185359 -1.8238398018 0 -1.0655768246 2.4948094937 0.3470479917 0 3.0518361773 0.8078410538 1.5175079004 0 1.5313962305 -1.8081676756 -0.392670314 0 5.2462881164 0.2660787361 0.2038651833 0 6.002701119 -0.4660931422 -2.0398095904 0 4.5140773269 -1.8707776486 -3.4638706695 0 2.1096291952 -4.3934081694 -0.865134124 0 -0.1480734199 -2.5196895964 -3.9813989386 0 0.1338467376 -5.7597379546 -0.2434560331 0 -2.1374928121 -3.9007638045 -3.3787578928 0 -1.9951951371 -5.5173491608 -1.4980960977 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4263,2.5669,1.8942;-1.6177,4.741,.2078;-2.8632,5.2123,1.9267;-3.7759,4.8791,-.0153;1.4921,-.5497,1.6598;.9503,1.3689,.5928;2.1623,-2.6348,-2.8879;4.2419,-1.4783,3.31;-1.6522,-.3652,.022;-2.0247,.6596,1.0788;-.7656,-.1978,1.2595;-2.4788,-1.637,-.0217;-1.1622,.0846,-1.3415;-1.9576,2.1044,.8183;.6029,.3427,1.1233;-2.9125,2.985,1.1172;2.8825,-.2693,1.4247;-2.7909,4.4563,.8093;3.3411,-.7285,.0414;3.6241,-.954,2.4913;2.5075,-1.5145,-.7493;4.6006,-.3453,-.4164;2.9441,-1.917,-2.0113;5.0247,-.7598,-1.6771;4.2038,-1.5457,-2.4788;1.0764,-3.3726,-2.4506;1.1748,-4.286,-1.4011;-.1104,-3.2301,-3.1647;.0611,-5.0498,-1.0594;-1.2138,-4.0089,-2.8219;-1.1346,-4.9161,-1.7662;-2.8353,.3586,1.7316;-.8384,-.9887,1.9951;-2.8317,-1.9289,.9704;-3.3533,-1.494,-.6636;-1.8903,-2.461,-.4339;-2.021,.3319,-1.9719;-.5071,.9525,-1.2998;-.616,-.7302,-1.8238;-1.0656,2.4948,.347;3.0518,.8078,1.5175;1.5314,-1.8082,-.3927;5.2463,.2661,.2039;6.0027,-.4661,-2.0398;4.5141,-1.8708,-3.4639;2.1096,-4.3934,-.8651;-.1481,-2.5197,-3.9814;.1338,-5.7597,-.2435;-2.1375,-3.9008,-3.3788;-1.9952,-5.5173,-1.4981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Lambdacyhalothrin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3204.7027880010 50 50 50 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 -0.0604518993 0.000000 3.931829 0.000000 3.072901 2.174458 0.000000 3.068460 2.174089 2.171463 0.000000 6.692940 6.306423 7.227824 7.747864 0.000000 5.660097 4.256046 5.576226 5.918451 2.261224 0.000000 9.661017 8.847228 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6.925435 8.942673 7.738020 10.267902 7.333420 8.265328 6.071068 8.451299 6.133711 8.482086 7.427143 3.865504 3.402125 3.400279 2.153915 2.153682 1.083570 6.757458 5.835191 4.435107 4.327632 3.238007 5.868488 6.641684 4.992524 8.274263 8.635648 5.236109 9.422515 9.474966 7.715723 4.302728 4.308667 2.483081 2.484046 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.281,1.2403,1.0815;4.5957,-1.3792,-1.7695;6.2063,-1.3389,-.3092;6.001,.2795,-1.7423;-.7835,-1.5574,1.5174;.6444,-1.7306,-.2273;-3.9846,.772,-1.6137;-2.7342,-3.8067,3.0283;.8844,1.3744,.4107;2.1552,.7173,.9196;.7894,.1341,1.304;.4793,2.6826,1.0645;.5163,1.2936,-1.0588;3.0813,.0153,.0199;.2734,-1.137,.7551;4.4052,.1694,.0061;-1.5286,-2.6719,.9978;5.3026,-.5694,-.9547;-2.5376,-2.2484,-.0686;-2.1938,-3.2925,2.1505;-2.7972,-.8992,-.2929;-3.188,-3.2305,-.8137;-3.7174,-.5353,-1.2758;-4.1087,-2.8514,-1.7882;-4.3792,-1.5076,-2.0239;-3.7057,1.8143,-.7473;-4.1327,1.8092,.5805;-3.0505,2.92,-1.2827;-3.8817,2.923,1.3786;-2.8165,4.0335,-.4782;-3.2251,4.0373,.8547;2.6348,1.2394,1.7389;.4714,.317,2.3225;.7704,2.7202,2.1171;.9572,3.5223,.5509;-.6032,2.8219,1.0015;1.0626,2.0627,-1.6123;.7383,.3271,-1.5067;-.5524,1.4874,-1.1821;2.6653,-.6854,-.6915;-.8335,-3.3969,.5635;-2.2902,-.1405,.2846;-2.983,-4.2799,-.6342;-4.6185,-3.6092,-2.3714;-5.0861,-1.1947,-2.7821;-4.6528,.9459,.9767;-2.7431,2.8946,-2.321;-4.2112,2.9218,2.4112;-2.3088,4.8959,-.8946;-3.0379,4.9022,1.48; 0.1882460 0.0757411 0.0642132 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= 804 RedAO= T EigKep= 1.04D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.56D-07 NBFU= 801 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= 804 801 802 804 804 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.47519728880 -1928.47519728861 0.000000000197 -1928.47519729 2 1.921750280535e+03 -1.093666731955e+04 3.881799505626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323210721 LenY= 11322512661 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 4.6309 267.73 0.0218 0.000 113 119 0.14592 116 117 0.36156 116 118 0.56873 -1928.30501472 2 Singlet-A 4.8252 256.95 0.0175 0.000 116 117 0.58172 116 118 -0.35635 116 119 0.11175 116 121 0.10511 3 Singlet-A 4.9630 249.81 0.0904 0.000 112 119 -0.11522 113 118 -0.10347 116 117 -0.10456 116 119 0.48115 116 120 0.43304 4 Singlet-A 5.0137 247.29 0.0979 0.000 112 119 -0.14818 116 119 -0.46218 116 120 0.46419 5 Singlet-A 5.3162 233.22 0.0012 0.000 116 117 -0.10188 116 121 0.67515 6 Singlet-A 5.4456 227.68 0.0136 0.000 112 119 0.17322 114 117 0.30838 114 118 0.46895 114 120 -0.12260 115 117 0.10357 116 120 0.19861 116 122 0.15625 7 Singlet-A 5.4504 227.48 0.1579 0.000 115 117 0.61341 115 121 0.28645 8 Singlet-A 5.5022 225.34 0.0041 0.000 112 118 0.13572 112 119 -0.18336 113 118 -0.12381 113 119 0.11270 114 119 0.15027 116 122 0.58886 9 Singlet-A 5.5992 221.43 0.0144 0.000 111 117 0.14585 111 121 0.10239 112 120 0.12179 113 117 0.32554 113 119 0.24051 114 117 -0.32328 114 120 -0.30331 116 118 -0.10358 10 Singlet-A 5.6650 218.86 0.0410 0.000 110 117 0.10424 111 117 0.19353 111 121 0.13925 112 117 -0.11039 113 117 0.10100 113 119 -0.20439 114 117 -0.24144 114 118 0.19650 114 119 0.13415 114 120 0.23991 115 118 0.32491 PT40374.400S Sun Sep 8 05:26:40 2024 -101.57687 -24.72562 -24.71929 -24.71927 -19.20530 -19.18688 -19.14631 -14.33457 -10.44559 -10.33849 -10.30498 -10.26533 -10.26437 -10.26059 -10.23381 -10.22968 -10.22493 -10.22435 -10.22185 -10.21994 -10.20190 -10.20179 -10.20125 -10.20096 -10.19987 -10.19813 -10.19743 -10.19597 -10.19575 -10.18691 -10.18283 -9.49130 -7.25609 -7.24599 -7.24574 -1.32911 -1.24254 -1.23737 -1.14696 -1.10648 -1.06239 -0.93321 -0.92428 -0.90340 -0.89501 -0.88059 -0.82983 -0.80337 -0.78965 -0.77774 -0.77263 -0.76504 -0.75189 -0.73676 -0.71933 -0.69109 -0.66567 -0.64981 -0.64301 -0.63287 -0.61411 -0.61055 -0.60649 -0.59668 -0.58062 -0.57355 -0.56732 -0.55387 -0.53906 -0.53741 -0.51524 -0.50731 -0.50330 -0.50096 -0.49593 -0.49414 -0.48466 -0.48081 -0.47689 -0.47001 -0.46721 -0.45972 -0.45193 -0.45043 -0.44727 -0.44180 -0.43804 -0.43458 -0.43030 -0.42624 -0.42371 -0.41596 -0.41423 -0.40855 -0.40188 -0.40028 -0.39317 -0.39218 -0.38944 -0.38660 -0.38042 -0.37425 -0.37115 -0.36649 -0.35963 -0.35368 -0.34469 -0.34130 -0.33914 -0.32078 -0.31263 -0.28632 -0.28105 -0.27820 -0.27347 -0.24744 -0.05302 -0.04995 -0.04249 -0.03679 -0.03279 -0.02344 -0.01705 -0.01011 -0.00720 -0.00165 0.00313 0.00503 0.01232 0.01340 0.01622 0.02046 0.02451 0.02811 0.03066 0.03491 0.03543 0.04126 0.04463 0.04527 0.05249 0.05437 0.05995 0.06406 0.06551 0.06684 0.06821 0.07244 0.07482 0.07938 0.08490 0.08615 0.08980 0.09093 0.09271 0.09412 0.09757 0.09936 0.10354 0.10571 0.10924 0.11150 0.11320 0.11403 0.11544 0.11773 0.12142 0.12332 0.12484 0.13147 0.13280 0.13489 0.13637 0.13744 0.14068 0.14127 0.14483 0.14636 0.14780 0.14891 0.15274 0.15445 0.15757 0.15832 0.16282 0.16348 0.16449 0.16734 0.17010 0.17121 0.17465 0.17987 0.18088 0.18217 0.18457 0.18626 0.18772 0.18921 0.19231 0.19353 0.19455 0.19865 0.19962 0.20265 0.20429 0.20639 0.20674 0.20914 0.21370 0.21558 0.21681 0.21891 0.21953 0.22236 0.22370 0.22711 0.22953 0.23065 0.23350 0.23594 0.23845 0.24056 0.24268 0.24712 0.24781 0.24961 0.25357 0.25563 0.25650 0.26076 0.26290 0.26678 0.26844 0.27006 0.27267 0.27339 0.27538 0.27598 0.28105 0.28184 0.28574 0.28853 0.29093 0.29211 0.29556 0.30027 0.30274 0.30634 0.30766 0.30917 0.31059 0.31412 0.31666 0.31936 0.32667 0.32984 0.33378 0.33435 0.33832 0.34133 0.34515 0.34609 0.34867 0.35137 0.35602 0.35904 0.36052 0.36308 0.36519 0.36691 0.37204 0.37583 0.37868 0.38194 0.38668 0.38968 0.39578 0.39619 0.39924 0.40652 0.40706 0.41164 0.41893 0.42273 0.42894 0.43646 0.43756 0.44807 0.45256 0.45776 0.46338 0.46641 0.46832 0.47733 0.48106 0.48835 0.49096 0.49464 0.50853 0.51334 0.51659 0.52303 0.52644 0.53163 0.53277 0.54214 0.54324 0.55164 0.56015 0.56068 0.56587 0.56873 0.57106 0.57645 0.57819 0.58146 0.58460 0.59067 0.59173 0.59700 0.60337 0.61013 0.61600 0.62633 0.62807 0.63014 0.63479 0.63779 0.64029 0.64514 0.64727 0.65339 0.65545 0.65732 0.66260 0.66607 0.67104 0.67313 0.67535 0.67778 0.68404 0.68496 0.68769 0.69193 0.69425 0.69641 0.70266 0.70578 0.70789 0.71440 0.71639 0.71857 0.72342 0.72656 0.73422 0.73891 0.73965 0.74522 0.75007 0.75376 0.75621 0.76257 0.76659 0.77333 0.77637 0.77896 0.78450 0.78868 0.79039 0.79555 0.80063 0.80849 0.81558 0.81813 0.82447 0.82768 0.83488 0.84100 0.84476 0.85091 0.86384 0.86994 0.87211 0.88268 0.88424 0.88956 0.89583 0.89912 0.90830 0.90981 0.91415 0.91629 0.92264 0.93690 0.94031 0.94272 0.95216 0.95692 0.95787 0.96999 0.97425 0.97674 0.98819 0.99511 0.99799 1.00255 1.01063 1.01598 1.02593 1.02782 1.03462 1.03870 1.04630 1.05395 1.05591 1.06108 1.06686 1.07183 1.07985 1.08694 1.09483 1.10354 1.10841 1.11619 1.11977 1.12972 1.13766 1.14332 1.14824 1.15521 1.16241 1.17614 1.18582 1.20121 1.21764 1.22594 1.24141 1.25946 1.27060 1.27962 1.28794 1.29572 1.29864 1.31191 1.32306 1.32692 1.33625 1.34469 1.35032 1.35893 1.37207 1.38723 1.39185 1.39653 1.40800 1.41028 1.41278 1.41897 1.42751 1.43114 1.43798 1.44457 1.45246 1.46544 1.46956 1.47633 1.47979 1.48612 1.48993 1.49354 1.50082 1.50227 1.50862 1.51027 1.51400 1.52257 1.53208 1.53420 1.54156 1.54413 1.54950 1.55427 1.55734 1.56148 1.56514 1.57157 1.57959 1.58339 1.58674 1.59439 1.60436 1.60481 1.60961 1.63067 1.63913 1.64676 1.65026 1.65865 1.66080 1.66212 1.67743 1.68228 1.69077 1.69384 1.69852 1.70317 1.70590 1.71259 1.72012 1.72821 1.74162 1.74585 1.75092 1.75648 1.75925 1.77222 1.77298 1.77673 1.78757 1.79054 1.80019 1.81493 1.82092 1.82272 1.82629 1.83521 1.84359 1.85524 1.86418 1.87837 1.88446 1.88988 1.90208 1.90324 1.90959 1.91461 1.91979 1.92683 1.92782 1.93176 1.93891 1.94238 1.94543 1.95262 1.96354 1.97017 1.97737 1.98241 1.99306 1.99792 2.00282 2.00675 2.01228 2.01901 2.03647 2.03936 2.05064 2.05842 2.06824 2.07258 2.07473 2.08580 2.08942 2.09137 2.09616 2.10175 2.10750 2.12067 2.13228 2.14747 2.17535 2.17960 2.18673 2.19169 2.20953 2.22699 2.22862 2.25531 2.26115 2.26677 2.28906 2.31464 2.32334 2.33123 2.33975 2.35525 2.36639 2.38877 2.39586 2.39987 2.40949 2.42101 2.42632 2.43508 2.43958 2.45930 2.47029 2.47819 2.49008 2.50005 2.50883 2.51734 2.53288 2.55030 2.57807 2.58668 2.59491 2.60587 2.61138 2.61764 2.63414 2.63802 2.64653 2.66392 2.66451 2.68093 2.68398 2.69823 2.70287 2.70631 2.71744 2.72172 2.72697 2.73419 2.74144 2.74601 2.74858 2.75380 2.76296 2.76901 2.77185 2.77546 2.78100 2.79680 2.80135 2.81629 2.82400 2.83351 2.84019 2.84193 2.84740 2.85005 2.85755 2.86423 2.86775 2.87886 2.88657 2.88812 2.89740 2.90254 2.90920 2.91601 2.92313 2.93221 2.94384 2.95774 2.96136 2.97184 2.98487 2.99381 2.99611 3.02662 3.03148 3.04626 3.06010 3.06168 3.07303 3.07676 3.08448 3.10976 3.11282 3.12056 3.12600 3.14349 3.16644 3.16800 3.18869 3.20291 3.21251 3.22426 3.25690 3.26451 3.27540 3.32166 3.33860 3.34703 3.36652 3.36995 3.38709 3.41668 3.42035 3.45008 3.50049 3.52514 3.53060 3.53830 3.55465 3.60112 3.60842 3.61018 3.63507 3.66429 3.67474 3.70305 3.70359 3.72198 3.73878 3.74327 3.75793 3.76283 3.77475 3.78187 3.79489 3.81241 3.82573 3.85337 3.88239 3.90706 3.92228 3.92748 3.97003 3.97310 4.00876 4.01974 4.02171 4.02632 4.05929 4.09266 4.10571 4.12184 4.13238 4.13779 4.15998 4.16339 4.16818 4.18141 4.19519 4.25669 4.29673 4.30645 4.52920 4.53521 4.62883 4.68980 4.82174 4.84393 4.91070 4.92684 5.11225 5.12133 5.14153 5.28354 5.41451 5.42652 5.65530 5.88958 5.89206 6.29989 6.33920 6.35905 6.37075 6.38559 6.40883 6.46021 6.72326 6.75733 9.79809 23.46929 23.59437 23.60971 23.62462 23.74788 23.77773 23.85293 23.87394 23.93235 23.93530 23.95091 23.95304 23.96837 23.98785 23.99574 24.05613 24.05920 24.07616 24.08531 24.17164 24.17594 24.19400 24.35071 25.86216 26.16094 26.61236 35.88057 49.91833 49.97006 50.01911 66.73716 66.75782 66.81175 215.79620 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.405283 -0.147674 -0.070150 -0.073912 0.186062 -0.145293 0.041781 -0.236054 0.166035 -0.306077 -0.076514 -0.414868 -0.746827 0.036987 -0.881322 -0.279009 1.038897 0.403759 0.450115 -0.600705 1.030100 -0.378794 -1.131945 -0.097759 -0.592281 -0.320629 -0.125705 0.098950 -0.065144 -0.054649 -0.161008 0.175096 0.188138 0.139150 0.154510 0.199731 0.156430 0.164217 0.191238 0.196174 0.225011 0.172154 0.124863 0.137407 0.136489 0.149975 0.141189 0.134261 0.131148 0.131167 -0.00000 -2.9552 4.1024 -0.7530 5.1117 -214.3170 -182.1831 -194.0771 -0.6273 14.5024 15.8717 -17.4579 14.6760 2.7819 -0.6273 14.5024 15.8717 -9.1358 35.4598 -57.7896 46.9784 6.4451 -13.3734 55.6826 55.3323 -59.3376 -65.9799 -14783.2563 -5188.3779 -2148.8051 99.1544 163.0732 -149.2557 286.7731 69.6091 223.5522 -3312.8487 -2667.6866 -1369.6848 290.2233 174.1773 -154.5149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Lambdacyhalothrin CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.4751973 RMSD=5.241e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4263079479 2.5668611121 1.8942266341 0 -1.6177014513 4.7409990454 0.2077708504 0 -2.8632408611 5.2123259437 1.9267093899 0 -3.7759092951 4.8790692905 -0.0152550085 0 1.4920765882 -0.5497399834 1.6597803933 0 0.9502981438 1.3689004124 0.5928076774 0 2.1622944398 -2.6347723405 -2.8878828455 0 4.2419194092 -1.4782950487 3.3099969308 0 -1.6521618771 -0.3651833097 0.0220480029 0 -2.0246861326 0.6596428164 1.0788102456 0 -0.7655552662 -0.1977911696 1.2595097047 0 -2.4787604835 -1.6370495614 -0.0217319576 0 -1.1621932768 0.0845627464 -1.3414837561 0 -1.9575902012 2.1044076682 0.8182970911 0 0.6028959267 0.3426775371 1.1232882729 0 -2.9124631182 2.9850052401 1.1172424508 0 2.8825047417 -0.2692620684 1.4246741524 0 -2.7909259967 4.4562535348 0.8092564433 0 3.3410537807 -0.7284761093 0.04144628 0 3.6241152757 -0.9540074436 2.4912540205 0 2.5075451247 -1.5145316605 -0.749329139 0 4.6005570326 -0.3452692956 -0.4163871319 0 2.9440569984 -1.9169593317 -2.0113137001 0 5.0247407675 -0.759804644 -1.6771223066 0 4.2037498997 -1.5457298086 -2.4787995606 0 1.0764229568 -3.3726037187 -2.4506444461 0 1.1747833872 -4.2859784568 -1.4010707268 0 -0.1103594368 -3.2300557982 -3.1647037639 0 0.0610788826 -5.0498050374 -1.0593582977 0 -1.2138106369 -4.0089392315 -2.8219105983 0 -1.1345604361 -4.9160531503 -1.7661896339 0 -2.8352698256 0.3585744984 1.7316160461 0 -0.8384045904 -0.9886859262 1.9951116457 0 -2.831685651 -1.9289085238 0.9704167561 0 -3.3533382068 -1.4939823885 -0.663611728 0 -1.8902582763 -2.4610143629 -0.4339078803 0 -2.0210283468 0.3319214556 -1.9719265024 0 -0.5071296354 0.9524519438 -1.2998419392 0 -0.6159759331 -0.730185359 -1.8238398018 0 -1.0655768246 2.4948094937 0.3470479917 0 3.0518361773 0.8078410538 1.5175079004 0 1.5313962305 -1.8081676756 -0.392670314 0 5.2462881164 0.2660787361 0.2038651833 0 6.002701119 -0.4660931422 -2.0398095904 0 4.5140773269 -1.8707776486 -3.4638706695 0 2.1096291952 -4.3934081694 -0.865134124 0 -0.1480734199 -2.5196895964 -3.9813989386 0 0.1338467376 -5.7597379546 -0.2434560331 0 -2.1374928121 -3.9007638045 -3.3787578928 0 -1.9951951371 -5.5173491608 -1.4980960977 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4263,2.5669,1.8942;-1.6177,4.741,.2078;-2.8632,5.2123,1.9267;-3.7759,4.8791,-.0153;1.4921,-.5497,1.6598;.9503,1.3689,.5928;2.1623,-2.6348,-2.8879;4.2419,-1.4783,3.31;-1.6522,-.3652,.022;-2.0247,.6596,1.0788;-.7656,-.1978,1.2595;-2.4788,-1.637,-.0217;-1.1622,.0846,-1.3415;-1.9576,2.1044,.8183;.6029,.3427,1.1233;-2.9125,2.985,1.1172;2.8825,-.2693,1.4247;-2.7909,4.4563,.8093;3.3411,-.7285,.0414;3.6241,-.954,2.4913;2.5075,-1.5145,-.7493;4.6006,-.3453,-.4164;2.9441,-1.917,-2.0113;5.0247,-.7598,-1.6771;4.2038,-1.5457,-2.4788;1.0764,-3.3726,-2.4506;1.1748,-4.286,-1.4011;-.1104,-3.2301,-3.1647;.0611,-5.0498,-1.0594;-1.2138,-4.0089,-2.8219;-1.1346,-4.9161,-1.7662;-2.8353,.3586,1.7316;-.8384,-.9887,1.9951;-2.8317,-1.9289,.9704;-3.3533,-1.494,-.6636;-1.8903,-2.461,-.4339;-2.021,.3319,-1.9719;-.5071,.9525,-1.2998;-.616,-.7302,-1.8238;-1.0656,2.4948,.347;3.0518,.8078,1.5175;1.5314,-1.8082,-.3927;5.2463,.2661,.2039;6.0027,-.4661,-2.0398;4.5141,-1.8708,-3.4639;2.1096,-4.3934,-.8651;-.1481,-2.5197,-3.9814;.1338,-5.7597,-.2435;-2.1375,-3.9008,-3.3788;-1.9952,-5.5173,-1.4981; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Lambdacyhalothrin CONF23 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3204.7027880010 50 50 50 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 -0.0604518993 0.000000 3.931829 0.000000 3.072901 2.174458 0.000000 3.068460 2.174089 2.171463 0.000000 6.692940 6.306423 7.227824 7.747864 0.000000 5.660097 4.256046 5.576226 5.918451 2.261224 0.000000 9.661017 8.847228 10.488720 9.998603 5.047553 5.441832 0.000000 9.669843 9.090577 9.857038 10.759134 3.338722 5.130732 6.638975 0.000000 4.449475 5.109675 6.016898 5.658081 3.549995 3.178932 5.307430 6.840308 0.000000 3.173354 4.193067 4.706276 4.697587 3.764008 3.096736 6.642186 6.987082 1.518483 0.000000 4.631121 5.120933 5.840788 6.038358 2.319695 2.417264 5.631345 5.560485 1.531471 1.534033 0.000000 5.013652 6.440000 7.131493 6.643978 4.447165 4.601286 5.545238 7.502877 1.517506 2.586923 2.578394 0.000000 5.223607 4.928496 6.314159 5.619403 4.056486 3.139049 4.564904 7.299536 1.517089 2.632952 2.646169 2.537527 0.000000 2.732408 2.727614 3.421686 3.420503 4.433147 3.007928 7.291711 7.581441 2.612696 1.469597 2.629779 3.869854 3.062202 0.000000 5.552858 5.011433 6.031009 6.406955 1.369261 1.206330 5.233204 4.619538 2.607505 2.647004 1.477607 3.837577 3.042575 3.122948 0.000000 1.752220 2.363696 2.370362 2.369719 5.673512 4.219923 8.565985 8.712888 3.743204 2.489364 3.841829 4.780037 4.185851 1.332893 4.397690 0.000000 7.853841 6.843641 7.956974 8.538922 1.437788 2.666271 4.971166 2.619964 4.747606 5.006297 3.652496 5.718925 4.912881 5.424806 2.379479 6.653302 0.000000 2.724232 1.348822 1.351139 1.352326 6.642851 4.855446 9.406693 9.535905 5.016247 3.882530 5.095585 6.157624 5.137133 2.495137 5.342111 1.508044 7.409255 0.000000 8.638516 7.384584 8.794351 9.060847 2.463670 3.227801 3.688415 3.472349 5.006452 5.638631 4.316195 5.890648 4.780456 6.058412 3.132932 7.352126 1.527895 8.066730 0.000000 8.806944 8.069947 8.968175 9.750268 2.323870 4.018619 5.822113 1.151911 5.855151 6.042170 4.621500 6.635265 6.219104 6.580891 3.560967 7.754391 1.468487 8.558785 2.476398 0.000000 8.469030 7.554162 9.014274 8.994376 2.786720 3.541261 2.438760 4.414464 4.383969 5.348855 4.059855 5.040600 4.046570 5.957483 3.253246 7.287415 2.533295 8.133466 1.392101 3.473082 0.000000 9.762363 8.057694 9.596106 9.880274 3.743652 4.157071 4.158755 3.911305 6.268103 6.865807 5.623659 7.207023 5.852337 7.108773 4.338798 8.359917 2.519323 8.898924 1.393846 3.127040 2.420480 0.000000 9.469961 8.370328 10.002972 9.763616 4.177854 4.642564 1.376511 5.494836 5.260019 6.393446 5.235938 5.783056 4.616931 6.942927 4.518044 8.253239 3.811129 9.025713 2.404979 4.654339 1.394667 2.785317 0.000000 10.636896 8.828007 10.529682 10.583484 4.864027 5.126895 3.629744 5.099058 6.901010 7.700936 6.516686 7.733848 6.253300 7.948822 5.348876 9.210390 3.801440 9.719773 2.406088 4.401685 2.786878 1.393278 2.404150 0.000000 10.512595 8.979416 10.724840 10.536700 5.047080 5.339924 2.349660 5.789315 6.476081 7.504244 6.362852 7.120496 5.722297 7.883937 5.432059 9.170582 4.314182 9.785735 2.786357 5.038605 2.422633 2.419113 1.393980 1.390824 0.000000 9.188863 8.952990 10.410725 9.877568 5.003691 5.635634 1.383723 6.840597 4.754362 6.191360 5.218962 4.642316 4.265400 7.063205 5.176924 8.310248 5.283063 9.320641 4.281411 6.063226 2.897415 5.071733 2.408312 4.797319 3.621938 0.000000 9.444184 9.585023 10.844240 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5.041043 6.835472 5.450788 7.135940 6.521530 4.852513 5.644828 4.214387 5.842168 4.496348 5.326292 3.792087 4.345112 3.798144 2.611640 3.191096 0.000000 5.307386 4.226033 5.840241 5.268150 3.874632 2.424798 4.745090 7.050717 2.189670 2.836671 2.817823 3.496629 1.088152 2.813779 2.734144 3.969786 4.517211 4.684084 4.408298 5.922346 3.934125 5.343504 4.544271 5.803081 5.461066 4.747430 5.502748 4.596576 6.033886 5.237508 5.920346 3.868160 3.838552 4.342796 3.806670 3.783469 1.768798 0.000000 6.262041 5.921550 7.377687 6.687294 4.075789 3.563644 3.532481 7.107397 2.148071 3.513042 3.132549 2.745899 1.093085 4.100699 3.364855 5.265592 4.796317 6.209891 4.374629 6.053801 3.395019 5.416761 3.757315 5.642702 4.931921 3.199918 4.003650 2.881478 4.438688 3.479049 4.218263 4.330350 3.834148 3.762204 3.069636 2.559585 1.767533 1.765698 0.000000 3.700468 2.317241 3.621025 3.627928 4.187379 2.322029 6.869974 7.261828 2.937561 2.196179 2.858793 4.382390 2.944446 1.081747 2.831611 2.060214 4.938493 2.652872 5.468213 6.203642 5.481246 6.383882 6.411142 7.195954 7.216452 6.844106 7.352157 6.783725 7.756838 7.236230 7.706583 3.100378 3.860371 4.803854 4.708051 5.084307 3.311890 2.324430 3.913501 0.000000 7.691470 6.244175 7.386140 8.095824 2.072708 2.363540 5.661302 3.139384 5.073459 5.097597 3.956051 6.239731 5.143443 5.221526 2.523707 6.361849 1.094277 6.924623 2.150041 2.092796 3.290626 2.732792 4.459679 4.068848 4.778773 6.092997 6.163475 6.944580 7.063773 7.760649 7.814829 5.908105 4.311564 6.511907 7.147163 6.238408 6.175484 4.541433 5.194514 4.600970 0.000000 7.737248 7.291703 8.601145 8.545705 2.407850 3.376774 2.703219 4.600597 3.519835 4.571768 3.255610 4.030910 3.426091 5.380308 2.790408 6.708370 2.737967 7.705198 2.151523 3.664162 1.079951 3.400056 2.151151 3.866825 3.400336 2.624827 2.698813 3.521548 3.621397 4.275601 4.318892 5.317437 3.462515 4.572643 4.902321 3.483623 4.437764 3.549587 2.796694 5.080065 3.578271 0.000000 10.085139 8.193856 9.653912 10.135469 4.108449 4.452305 5.242600 3.701304 6.929658 7.333995 6.121423 7.959219 6.594671 7.460083 4.734163 8.648239 2.713749 9.084100 2.155328 3.058137 3.402920 1.084172 3.869488 2.153981 3.400916 6.137932 6.314602 7.229377 7.532646 8.316488 8.452860 8.225215 6.465793 8.405905 8.820652 7.666426 7.586323 5.986156 6.282537 6.695325 2.614342 4.296368 0.000000 11.551610 9.499261 11.250895 11.326553 5.834355 5.985370 4.491227 5.722354 7.928327 8.685161 7.534374 8.796532 7.219875 8.839824 6.310087 10.067632 4.666585 10.472562 3.388929 5.140649 3.870488 2.148513 3.385429 1.083612 2.143491 5.734527 6.189370 6.802528 7.567997 8.077220 8.415314 9.644349 7.959549 9.447099 9.512410 8.298038 8.063602 6.703560 6.627464 8.026493 4.794269 4.950434 2.478369 0.000000 11.328386 9.736285 11.560862 11.232865 6.093392 6.297037 2.538963 6.790684 7.241612 8.354305 7.278992 7.797610 6.367726 8.719033 6.421740 9.985926 5.396735 10.566646 3.868861 6.090649 3.394380 3.409078 2.139397 2.165065 1.082739 3.885817 4.608603 4.829343 5.976378 6.147564 6.637992 9.272324 7.695949 8.580590 8.359405 7.109470 7.055876 6.153549 5.505279 8.044501 5.841856 4.281656 4.307502 2.493409 0.000000 9.938707 9.923785 11.171121 11.015475 4.640081 6.055893 2.680874 5.520531 5.582541 6.812107 5.512168 5.418686 5.566323 7.848428 5.352997 9.142878 4.780077 10.253562 3.971149 5.038699 2.908553 4.774256 2.853559 4.728665 3.885683 2.150209 1.082915 3.401435 2.159893 3.875828 3.407319 7.333245 5.335170 5.818900 6.187996 4.463093 6.373073 5.967798 4.665538 7.681072 5.798080 2.690919 5.717710 5.653289 4.347237 0.000000 8.871261 8.510379 10.102571 9.145115 6.196265 6.103353 2.558676 8.574438 4.788712 6.263828 5.765381 4.678688 3.844440 6.906063 5.900418 7.996228 6.593516 8.865598 5.618339 7.653496 4.302200 6.323520 3.715614 5.929999 4.705823 2.137771 3.395264 1.083067 3.870859 2.167504 3.409233 6.938586 6.207996 5.663151 4.725834 3.952638 3.959498 4.401754 2.841887 6.687486 7.179823 4.025650 7.374014 6.768977 4.735459 4.280087 0.000000 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7.966070 6.925435 8.942673 7.738020 10.267902 7.333420 8.265328 6.071068 8.451299 6.133711 8.482086 7.427143 3.865504 3.402125 3.400279 2.153915 2.153682 1.083570 6.757458 5.835191 4.435107 4.327632 3.238007 5.868488 6.641684 4.992524 8.274263 8.635648 5.236109 9.422515 9.474966 7.715723 4.302728 4.308667 2.483081 2.484046 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.281,1.2403,1.0815;4.5957,-1.3792,-1.7695;6.2063,-1.3389,-.3092;6.001,.2795,-1.7423;-.7835,-1.5574,1.5174;.6444,-1.7306,-.2273;-3.9846,.772,-1.6137;-2.7342,-3.8067,3.0283;.8844,1.3744,.4107;2.1552,.7173,.9196;.7894,.1341,1.304;.4793,2.6826,1.0645;.5163,1.2936,-1.0588;3.0813,.0153,.0199;.2734,-1.137,.7551;4.4052,.1694,.0061;-1.5286,-2.6719,.9978;5.3026,-.5694,-.9547;-2.5376,-2.2484,-.0686;-2.1938,-3.2925,2.1505;-2.7972,-.8992,-.2929;-3.188,-3.2305,-.8137;-3.7174,-.5353,-1.2758;-4.1087,-2.8514,-1.7882;-4.3792,-1.5076,-2.0239;-3.7057,1.8143,-.7473;-4.1327,1.8092,.5805;-3.0505,2.92,-1.2827;-3.8817,2.923,1.3786;-2.8165,4.0335,-.4782;-3.2251,4.0373,.8547;2.6348,1.2394,1.7389;.4714,.317,2.3225;.7704,2.7202,2.1171;.9572,3.5223,.5509;-.6032,2.8219,1.0015;1.0626,2.0627,-1.6123;.7383,.3271,-1.5067;-.5524,1.4874,-1.1821;2.6653,-.6854,-.6915;-.8335,-3.3969,.5635;-2.2902,-.1405,.2846;-2.983,-4.2799,-.6342;-4.6185,-3.6092,-2.3714;-5.0861,-1.1947,-2.7821;-4.6528,.9459,.9767;-2.7431,2.8946,-2.321;-4.2112,2.9218,2.4112;-2.3088,4.8959,-.8946;-3.0379,4.9022,1.48; 0.1882460 0.0757411 0.0642132 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= 1388 RedAO= T EigKep= 1.38D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.35D-07 NBFU= 1381 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= 1493 1487 1487 1493 1493 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.48046594133 -1928.53075139803 -0.050285456698 -1928.58094480818 -0.050193410148 -1928.58187368620 -0.000928878025 -1928.58199312585 -0.000119439649 -1928.58200477323 -0.000011647378 -1928.58200793676 -0.000003163533 -1928.58200817921 -0.000000242449 -1928.58200821791 -0.000000038700 -1928.58200821981 -0.000000001894 -1928.58200821982 -0.000000000017 -1928.58200821957 0.000000000253 -1928.58200822 12 1.921254367923e+03 -1.093689581216e+04 3.882417099914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319639177 LenY= 11317160127 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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19.84864 19.85876 23.96346 24.08118 24.20004 24.33002 24.44113 24.44647 24.55923 24.59915 24.64920 24.72875 24.94923 24.95631 24.96775 24.98254 25.15900 25.24617 25.36499 25.37921 25.39057 25.40489 25.73106 25.78625 25.79792 26.06160 26.78881 28.27017 37.01602 50.24716 50.28804 50.51166 66.96965 67.02147 67.03647 216.10482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.417537 -0.511862 -0.445651 -0.448113 -0.497982 -0.680305 -0.842302 -1.113071 0.572253 -0.053741 -0.118325 -0.565136 -0.727904 -0.258781 0.297010 0.078136 1.094853 1.470422 0.402349 0.726367 -0.662854 -0.391108 0.250735 -0.111834 -0.174086 0.742434 -0.229533 -0.230029 -0.112757 -0.030677 -0.373260 0.160514 0.144816 0.150422 0.153809 0.331358 0.143647 0.172914 0.311241 0.202834 0.190955 0.273589 0.143173 0.137255 0.142224 0.149611 0.154681 0.135888 0.128233 0.135124 -0.00000 -2.8317 4.0770 -0.8541 5.0369 -212.2038 -182.2571 -193.3648 -1.2586 14.3763 15.5822 -16.2619 13.6848 2.5771 -1.2586 14.3763 15.5822 1.0067 35.1650 -58.5861 49.5335 7.1160 -16.0702 57.0660 54.5335 -59.8682 -65.1745 -14647.4709 -5196.7880 -2143.9538 80.2835 154.8318 -156.4682 284.3857 66.3815 220.7020 -3300.5162 -2656.7704 -1369.6397 279.1381 171.7173 -156.4234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Lambdacyhalothrin CONF23 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5820082 RMSD=4.023e-09 Dipole=-0.4712065,-1.4834495,-1.2265004 Quadrupole=4.3180182,-3.9671357,-0.3508825,16.8027186,-8.6321098,1.383042 PG=C01 [X(C23H19Cl1F3N1O3)] 0 -4.4263079479 2.5668611121 1.8942266341 0 -1.6177014513 4.7409990454 0.2077708504 0 -2.8632408611 5.2123259437 1.9267093899 0 -3.7759092951 4.8790692905 -0.0152550085 0 1.4920765882 -0.5497399834 1.6597803933 0 0.9502981438 1.3689004124 0.5928076774 0 2.1622944398 -2.6347723405 -2.8878828455 0 4.2419194092 -1.4782950487 3.3099969308 0 -1.6521618771 -0.3651833097 0.0220480029 0 -2.0246861326 0.6596428164 1.0788102456 0 -0.7655552662 -0.1977911696 1.2595097047 0 -2.4787604835 -1.6370495614 -0.0217319576 0 -1.1621932768 0.0845627464 -1.3414837561 0 -1.9575902012 2.1044076682 0.8182970911 0 0.6028959267 0.3426775371 1.1232882729 0 -2.9124631182 2.9850052401 1.1172424508 0 2.8825047417 -0.2692620684 1.4246741524 0 -2.7909259967 4.4562535348 0.8092564433 0 3.3410537807 -0.7284761093 0.04144628 0 3.6241152757 -0.9540074436 2.4912540205 0 2.5075451247 -1.5145316605 -0.749329139 0 4.6005570326 -0.3452692956 -0.4163871319 0 2.9440569984 -1.9169593317 -2.0113137001 0 5.0247407675 -0.759804644 -1.6771223066 0 4.2037498997 -1.5457298086 -2.4787995606 0 1.0764229568 -3.3726037187 -2.4506444461 0 1.1747833872 -4.2859784568 -1.4010707268 0 -0.1103594368 -3.2300557982 -3.1647037639 0 0.0610788826 -5.0498050374 -1.0593582977 0 -1.2138106369 -4.0089392315 -2.8219105983 0 -1.1345604361 -4.9160531503 -1.7661896339 0 -2.8352698256 0.3585744984 1.7316160461 0 -0.8384045904 -0.9886859262 1.9951116457 0 -2.831685651 -1.9289085238 0.9704167561 0 -3.3533382068 -1.4939823885 -0.663611728 0 -1.8902582763 -2.4610143629 -0.4339078803 0 -2.0210283468 0.3319214556 -1.9719265024 0 -0.5071296354 0.9524519438 -1.2998419392 0 -0.6159759331 -0.730185359 -1.8238398018 0 -1.0655768246 2.4948094937 0.3470479917 0 3.0518361773 0.8078410538 1.5175079004 0 1.5313962305 -1.8081676756 -0.392670314 0 5.2462881164 0.2660787361 0.2038651833 0 6.002701119 -0.4660931422 -2.0398095904 0 4.5140773269 -1.8707776486 -3.4638706695 0 2.1096291952 -4.3934081694 -0.865134124 0 -0.1480734199 -2.5196895964 -3.9813989386 0 0.1338467376 -5.7597379546 -0.2434560331 0 -2.1374928121 -3.9007638045 -3.3787578928 0 -1.9951951371 -5.5173491608 -1.4980960977