Gaussian 16 GINC-DEPAZ22 APULGAR Optimization Tebufenpyrad CONF147 water EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0727,-1.2731,1.867;-.8397,2.0144,-1.1536;-.7135,1.6407,1.0861;-3.4768,.8128,-1.1091;-4.4596,-.1053,-1.0135;5.2,-.8992,-.6985;3.9757,-.1123,-.2032;4.9302,-2.4116,-.7778;6.382,-.6675,.2695;5.5921,-.4023,-2.1082;4.0491,1.2868,-.0709;2.7578,-.7195,.129;1.7498,1.4168,.7013;2.9614,2.0363,.3682;1.6643,.0299,.5751;.5978,2.2639,1.2162;-2.5005,.627,-.1746;-4.1238,-.9206,-.0049;-1.287,1.4786,-.1268;-2.9045,-.4937,.5511;-4.953,-2.1067,.3748;-3.5635,1.8483,-2.1344;-4.3688,-3.4251,-.1582;4.1184,-2.6435,-1.4751;5.8293,-2.9262,-1.1319;4.6714,-2.83,.2005;6.6526,.3908,.3331;6.134,-1.0146,1.2784;7.2653,-1.2185,-.0724;4.7719,-.555,-2.818;5.8447,.6623,-2.1075;6.466,-.9529,-2.4742;4.9699,1.8042,-.323;2.6395,-1.7935,.0444;3.0514,3.1169,.4503;.7365,-.4797,.8181;.7399,2.4838,2.278;.5843,3.2216,.689;-1.0829,1.1392,1.8815;-5.0287,-2.1541,1.467;-5.9652,-1.9613,-.014;-2.8741,1.636,-2.953;-4.5887,1.8496,-2.5016;-3.3217,2.8204,-1.7054;-4.9954,-4.2715,.1401;-3.3604,-3.5954,.232;-4.3103,-3.4096,-1.2511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497890/Gau-2981857.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497890/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecti chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecticid #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tebufenpyrad CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.741 1.2415 1.4577 1.3514 1.0102 1.3484 1.3642 1.4598 1.3397 1.5374 1.5383 1.5453 1.5453 1.4072 1.4008 1.095 1.0948 1.095 1.0942 1.0954 1.0958 1.0954 1.0941 1.0958 1.392 1.0859 1.3987 1.0838 1.4009 1.3952 1.5199 1.0875 1.0861 1.0935 1.0933 1.4833 1.3949 1.4064 1.4962 1.5374 1.0958 1.0941 1.0911 1.089 1.0897 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 120.8704 118.0896 119.4729 112.3539 119.31 128.3349 106.5628 112.3444 109.3025 109.3532 108.2931 108.279 109.2167 119.8449 123.1525 117.0022 111.7835 109.5556 111.7785 107.6586 108.2271 107.6664 111.753 110.8735 110.2261 107.9932 107.7697 108.0898 110.8699 111.7695 110.2104 107.9987 108.0956 107.7612 121.6119 119.7404 118.6458 121.5398 120.3933 118.0669 118.1037 119.3138 122.5633 120.8452 119.6121 119.5423 120.8965 119.2006 119.9014 114.4112 106.8313 108.6894 110.0309 109.5219 107.0778 121.9654 104.983 132.9554 109.2824 122.3146 128.3725 122.5267 121.054 116.4174 127.9203 125.2451 106.8156 112.4149 108.9972 108.4914 109.5554 110.0197 107.2167 110.5704 107.0746 110.0643 110.0017 109.1927 109.9174 110.5585 111.0933 110.7492 108.0558 108.2803 107.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 47 -70.4653 167.5098 52.2816 95.1846 -26.8403 -142.0685 -10.8983 169.5851 -176.3524 4.131 -0.4882 179.8875 177.1487 0.2855 -3.2689 179.8678 -104.8481 14.9839 134.4287 75.5949 -164.5731 -45.1283 0.4854 -177.661 179.9874 -0.2354 59.7532 -120.4696 -59.7618 120.0154 60.8839 -179.8659 -60.6091 -178.2992 -59.049 60.2077 -59.9868 59.2634 178.5201 -59.9162 60.6217 -179.7311 177.3973 -62.0649 57.5823 59.6831 -179.779 -60.1318 -60.4932 60.0603 179.8649 62.2157 -177.2307 -57.4261 179.9388 -59.5077 60.2969 179.6973 0.2169 -0.0934 -179.5737 -179.9211 0.0147 -0.1379 179.7978 0.2922 -179.4759 179.7781 0.01 0.1756 179.7297 -179.7616 -0.2075 -0.2506 179.5177 178.1946 -2.0371 0.0214 -179.5296 -178.3699 2.0791 159.4468 -80.2934 37.1522 -22.1806 98.0793 -144.4752 -28.1924 151.3318 147.6659 -32.8098 178.4865 0.0228 2.123 -176.3406 -178.8361 -0.32 -0.8342 177.6818 101.2369 -137.0993 -20.6623 -76.5314 45.1325 161.5695 179.7554 59.7908 -60.2232 58.41 -61.5546 178.4314 -59.218 -179.1826 60.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2036.9041092851 47 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= 658 RedAO= T EigKep= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 6.80D-07 NBFU= 655 Berny optimization. local minimum Step number 27 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00102 0.00243 0.00260 0.00271 0.00272 0.00329 0.00461 0.00522 0.00735 0.01222 0.01395 0.01479 0.01529 0.01543 0.01638 0.01931 0.02084 0.02094 0.02114 0.02127 0.02150 0.02185 0.02227 0.02660 0.03873 0.04175 0.04385 0.04718 0.04927 0.05022 0.05142 0.05306 0.05378 0.05390 0.05402 0.05474 0.05526 0.05542 0.05554 0.05614 0.06344 0.06574 0.07481 0.07836 0.09444 0.10362 0.12842 0.13732 0.15171 0.15421 0.15588 0.15784 0.15888 0.15952 0.15994 0.15996 0.15999 0.16000 0.16001 0.16002 0.16003 0.16005 0.16011 0.16026 0.16038 0.16063 0.16125 0.16161 0.16461 0.16651 0.21126 0.21909 0.22009 0.22371 0.22964 0.23492 0.24132 0.24275 0.24986 0.25028 0.25204 0.25423 0.26584 0.27716 0.28035 0.28521 0.28776 0.28871 0.29968 0.30329 0.31355 0.32702 0.32995 0.33929 0.34146 0.34156 0.34174 0.34192 0.34208 0.34245 0.34257 0.34261 0.34282 0.34289 0.34330 0.34371 0.34381 0.34458 0.34492 0.34574 0.34649 0.34866 0.34929 0.35115 0.35177 0.35454 0.35589 0.35961 0.37376 0.38201 0.41734 0.42009 0.43093 0.45593 0.45797 0.45983 0.46042 0.46821 0.48617 0.50478 0.53657 0.54247 0.56409 0.87827 -2.29834251e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 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YES -2.197273e-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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.74 1.2394 1.4573 1.3459 1.0099 1.3469 1.3614 1.461 1.3374 1.5363 1.5376 1.5448 1.5448 1.4063 1.3976 1.0937 1.0935 1.0936 1.0928 1.0942 1.0945 1.0941 1.0927 1.0945 1.3897 1.084 1.3991 1.0822 1.4003 1.3916 1.5196 1.0859 1.0838 1.0915 1.0915 1.4843 1.3926 1.4055 1.4945 1.5371 1.0942 1.0925 1.0901 1.0878 1.0881 1.0932 1.0933 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.2633 117.993 119.0353 112.0517 119.7013 128.2387 106.8447 112.3651 109.3003 109.3763 108.2848 108.258 109.2031 119.8749 123.177 116.9481 111.7453 109.386 111.7663 107.7406 108.2975 107.744 111.6691 110.7814 110.0852 108.13 107.8969 108.1577 110.7884 111.695 110.0591 108.1365 108.1667 107.874 121.6146 119.8014 118.5836 121.5841 120.4708 117.9451 118.0421 118.6105 123.3406 120.898 119.5634 119.5386 120.9125 118.8605 120.2269 114.9291 106.8817 108.5736 109.6551 109.4736 107.0176 122.4812 105.232 132.1499 109.1152 122.5753 128.2798 123.0545 120.8891 116.0563 127.9242 125.3029 106.7521 112.4204 108.9013 108.5986 109.5425 110.0183 107.2139 110.5017 107.4191 109.8614 109.8391 109.5404 109.6505 110.4509 111.115 110.7575 108.0642 108.2678 108.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 -76.566 161.518 46.391 93.6896 -28.2265 -143.3535 -8.2333 171.7182 -178.3911 1.5604 -0.5875 -179.6293 176.4782 0.2574 -4.5815 179.1978 -100.2259 19.5798 138.7937 80.9048 -159.2896 -40.0757 0.6709 -177.4937 -179.7825 0.1245 59.9819 -120.1111 -59.529 120.3779 60.8595 -179.9232 -60.6886 -178.3189 -59.1017 60.133 -60.0389 59.1784 178.413 -60.0382 60.5537 -179.8644 177.2564 -62.1517 57.4302 59.5796 -179.8285 -60.2466 -60.4237 60.1987 179.9955 62.3118 -177.0658 -57.269 -179.9945 -59.3721 60.4247 179.8298 0.0726 -0.0828 -179.84 -179.9969 -0.0545 -0.0874 179.855 0.2469 -179.6875 -179.993 0.0726 0.0974 -179.9923 -179.8464 0.0639 -0.2319 179.7026 178.8493 -1.2163 0.0632 -179.8459 -178.9713 1.1197 171.568 -68.0303 49.0941 -9.4028 110.9989 -131.8766 -34.0632 145.9842 141.0159 -38.9368 178.555 0.1593 2.8561 -175.5397 -178.9721 -0.5227 -0.9425 177.5069 100.0082 -138.4075 -21.9673 -77.7824 43.8019 160.2422 179.413 59.4947 -60.6461 58.1949 -61.7234 178.1358 -59.421 -179.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508528171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.631628 0.000000 3.308672 2.274128 0.000000 3.896148 2.898286 3.624885 0.000000 3.918950 4.197205 4.635691 1.348356 0.000000 7.721043 6.721168 6.678763 8.853637 9.697290 0.000000 6.497460 5.349210 5.169544 7.564168 8.474144 1.537370 0.000000 7.571805 7.281628 7.193519 9.010244 9.671742 1.538311 2.555013 0.000000 8.625630 7.833938 7.506084 10.064208 10.931722 1.545276 2.514352 2.499306 0.000000 8.678165 6.936850 7.357885 9.204363 10.115517 1.545260 2.515128 2.499070 2.519442 0.000000 6.912724 5.059826 4.913932 7.611957 8.673210 2.548955 1.407250 3.867077 3.062297 3.063397 0.000000 5.163475 4.696974 4.305453 6.538503 7.333078 2.584823 1.400832 2.899072 3.627263 3.624766 2.394314 0.000000 4.817276 3.240864 2.503271 5.564154 6.619213 4.384850 2.847911 5.192179 5.097814 5.095614 2.428973 2.430475 0.000000 6.208099 4.094396 3.765210 6.717810 7.846390 3.842694 2.443673 4.997292 4.361291 4.358859 1.391993 2.773602 1.400922 0.000000 4.163199 3.632700 2.917168 5.466309 6.328030 3.871246 2.443069 4.296189 4.778759 4.776458 2.772103 1.398715 1.395221 2.398066 0.000000 4.479469 2.782896 1.457704 4.910694 6.013474 5.903596 4.367118 6.678830 6.553407 6.565376 3.810951 3.840432 1.519914 2.521445 2.557253 0.000000 2.821682 2.375138 2.410392 1.364176 2.253481 7.867753 6.518327 8.050602 8.987316 8.383826 6.583558 5.436494 4.410887 5.666762 4.273654 3.770011 0.000000 2.799102 4.551782 4.402241 2.154685 1.339678 9.349581 8.142142 9.208426 10.512419 9.954469 8.465990 6.885860 6.360879 7.686418 5.894193 5.824509 2.249222 0.000000 3.487836 1.241481 1.351372 2.490708 3.655244 6.932656 5.498413 7.362792 7.973457 7.401719 5.339802 4.610615 3.148265 4.313243 3.361770 2.443892 1.483295 3.717344 0.000000 1.740974 3.668718 3.105128 2.188790 2.239894 8.210251 6.931890 8.174716 9.292358 8.903472 7.204798 5.682491 5.033349 6.390760 4.598717 4.506928 1.394947 1.406417 2.639309 0.000000 3.349212 6.019852 5.702759 3.592360 2.485252 10.280709 9.166961 9.954813 11.426463 10.966740 9.630789 7.838446 7.579490 8.933125 6.956528 7.114844 3.713498 1.496228 5.152297 2.613294 0.000000 5.289327 2.899811 4.305461 1.459760 2.424055 9.295718 8.025818 9.598471 10.536692 9.428263 7.907308 7.188650 6.038126 6.990867 6.162647 5.358704 2.542086 3.537719 3.057739 3.623672 4.885598 0.000000 3.742258 6.560026 6.369569 4.434014 3.429425 9.911338 8.978206 9.374581 11.107100 10.590587 9.647357 7.628371 7.849845 9.156151 6.990935 7.676010 4.462183 2.521195 5.791880 3.352710 1.537369 5.688869 0.000000 7.167797 6.810418 6.947031 8.352663 8.957498 2.194478 2.836435 1.095032 3.474553 2.756082 4.174229 2.850628 5.180006 5.161069 4.168071 6.612190 7.496462 8.547690 6.930191 7.618855 9.273572 8.923161 8.624222 0.000000 8.612124 8.299715 8.281586 10.029195 10.669251 2.166211 3.495201 1.094813 2.714985 2.716489 4.695127 3.986645 6.234097 5.924623 5.385127 7.734358 9.106450 10.215524 8.429353 9.221073 10.917845 10.584251 10.256658 1.767780 0.000000 7.119323 7.461487 7.054697 9.021032 9.605890 2.194421 2.834229 1.095039 2.758107 3.474387 4.172400 2.849725 5.178919 5.160678 4.166761 6.601084 7.970450 9.002429 7.360276 7.935685 9.653100 9.754629 9.066909 1.774353 1.767873 0.000000 9.014014 7.808994 7.509251 10.240246 11.204462 2.199633 2.776028 3.471923 1.094190 2.777320 2.782832 4.055051 5.022465 4.041516 5.007171 6.399168 9.170181 10.861115 8.026901 9.600350 11.871307 10.610465 11.673637 4.347322 3.718405 3.783641 0.000000 8.231900 7.982628 7.346889 10.070167 10.876798 2.189544 2.769078 2.762063 1.095427 3.483937 3.385895 3.578670 5.046381 4.494695 4.643726 6.434519 8.908500 10.338200 7.953750 9.082658 11.177235 10.671766 10.871254 3.781320 3.091421 2.568400 1.771361 0.000000 9.537504 8.792747 8.554524 10.981583 11.815208 2.181650 3.473127 2.715487 1.095831 2.758675 4.076894 4.539514 6.161528 5.414072 5.774908 7.631841 9.939222 11.393222 8.967700 10.214643 12.258704 11.442119 11.841873 3.728495 2.469970 3.065868 1.769173 1.773774 0.000000 8.325480 6.392357 7.081870 8.534203 9.416953 2.189457 2.768926 2.762966 3.483882 1.095391 3.385426 3.573269 5.040438 4.488233 4.638119 6.453283 7.827658 9.337045 6.934545 8.383350 10.352521 8.701903 9.943072 2.567516 3.095639 3.781067 3.789574 4.341321 3.767687 0.000000 9.067985 6.886185 7.359815 9.376056 10.390627 2.199783 2.778378 3.471756 2.776130 1.094134 2.785994 4.054645 5.022598 4.041071 5.007196 6.414273 8.566194 10.310069 7.446492 9.216953 11.420128 9.482768 11.172432 3.782686 3.718728 4.347322 2.585103 3.789461 3.114019 1.771348 0.000000 9.584290 7.995143 8.423087 10.190238 11.055351 2.181444 3.473582 2.713683 2.759797 1.095840 4.078449 4.536716 6.159674 5.412663 5.772394 7.642250 9.390544 10.873921 8.457610 9.857411 11.825433 10.418935 11.352043 3.060670 2.469947 3.727972 3.117955 3.767815 2.545218 1.773818 1.769041 0.000000 7.991541 5.872439 5.857821 8.540946 9.645650 2.738993 2.162288 4.240391 2.907597 2.905555 1.085854 3.386228 3.401225 2.136803 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0.4292931 0.1048380 0.0945305 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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 6.11D-07 NBFU= 655 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 2.13291357e-01 1.68447888e-01 -1.38157967e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000528115 0.000030353 -0.000375753 -0.001132138 -0.002258632 0.003066655 -0.000955490 -0.000622029 -0.003852898 -0.000351176 -0.000543397 -0.000287573 0.003875919 0.000144119 0.002991548 0.000022063 -0.000096190 -0.000017691 -0.001022785 0.000612387 0.000439693 -0.000251494 -0.000800349 -0.000010024 0.000794455 0.000313512 0.000634307 0.000275296 0.000496088 -0.000904926 -0.000066609 -0.000521199 -0.000098836 0.000780636 0.000085594 -0.000219156 0.000962397 -0.001108422 0.000032065 -0.000516367 -0.000418184 0.000149996 -0.000092156 0.001449426 0.000178891 0.001005456 0.001681195 0.000770784 -0.001967048 -0.000302635 -0.001629585 -0.000523348 -0.000461084 -0.000184051 0.001061744 0.001120487 0.001187719 -0.000535907 0.000534105 -0.000804179 -0.000250008 0.000399124 0.000403880 -0.000097948 0.001451859 -0.001170932 0.000573362 -0.000484761 -0.000283151 0.000619850 0.000279791 0.000519485 -0.000529682 0.000659551 0.000250492 0.000208598 0.000418377 -0.000712609 -0.000356877 -0.000795699 -0.000228490 -0.000001056 0.000140694 -0.000791237 -0.000833981 0.000276610 0.000076144 0.000480031 -0.000016981 0.000651464 -0.000204868 -0.000860594 0.000228473 -0.000695186 0.000226600 0.000495157 -0.001129301 -0.000507606 0.000338387 0.000042441 0.001169127 0.000120415 -0.000053832 -0.001108276 -0.000147604 0.001248347 0.000202466 -0.000424867 -0.000054840 -0.000397349 -0.001102985 0.000289670 -0.001045265 0.000868278 0.000005257 0.000449311 -0.000536101 0.000107723 0.000102517 -0.001003569 0.000968578 -0.000096473 0.000429355 -0.000882489 -0.000084033 0.000621145 0.000890314 0.000301488 0.000227719 -0.000607638 -0.000786920 -0.000252564 0.000397846 0.000732462 -0.000171030 -0.000811877 0.000083840 -0.000258224 -0.000157766 -0.000045002 0.000785979 0.003875919 0.000892380 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40409049175 -1400.40428528500 -0.000194793251 -1400.40428346423 0.000001820771 -1400.40428798624 -0.000004522013 -1400.40428805780 -0.000000071560 -1400.40428809088 -0.000000033077 -1400.40428809311 -0.000000002234 -1400.40428809331 -0.000000000198 -1400.40428809343 -0.000000000121 -1400.40428809323 0.000000000200 -1400.40428809336 -0.000000000127 -1400.40428809 11 1.395085085284e+03 -7.345147320033e+03 2.516889075657e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830209093 LenY= 2829744651 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) PT255853.500S Wed Oct 2 16:38:58 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.513943 -0.465115 -0.031479 0.050724 -0.134341 0.427615 0.687617 -0.584852 -0.625910 -0.619789 -0.412781 -0.372884 0.710163 -0.593695 -0.381730 -0.493303 -0.375428 -0.513933 -0.093092 0.527596 -0.477548 -0.281789 -0.574573 0.153477 0.160147 0.152888 0.153427 0.148331 0.151359 0.147765 0.153011 0.151033 0.158035 0.157806 0.153240 0.189158 0.210036 0.193151 0.295699 0.178590 0.169803 0.194649 0.189169 0.187740 0.158008 0.153649 0.154410 -0.00000 -101.57147 -19.11117 -14.40843 -14.35438 -14.34680 -10.30155 -10.23648 -10.23375 -10.21295 -10.21177 -10.20446 -10.18393 -10.18306 -10.17748 -10.17483 -10.17110 -10.17035 -10.16933 -10.16880 -10.15699 -10.14960 -10.14948 -10.14811 -9.48597 -7.25066 -7.24063 -7.24054 -1.07487 -1.05603 -0.94457 -0.89143 -0.86401 -0.85886 -0.81662 -0.79754 -0.77278 -0.76007 -0.74585 -0.70448 -0.69675 -0.67960 -0.67873 -0.64236 -0.63236 -0.60458 -0.60257 -0.59013 -0.57986 -0.54629 -0.54212 -0.50512 -0.49807 -0.49372 -0.48365 -0.46234 -0.45417 -0.45295 -0.44607 -0.44338 -0.44125 -0.43365 -0.42545 -0.42238 -0.41890 -0.41507 -0.41339 -0.40999 -0.40309 -0.38927 -0.37974 -0.37479 -0.36874 -0.36496 -0.35952 -0.35898 -0.35365 -0.34868 -0.34504 -0.34205 -0.32565 -0.32085 -0.31336 -0.30730 -0.29370 -0.28147 -0.26317 -0.25628 -0.25027 -0.24075 -0.04649 -0.01449 -0.01219 -0.00336 0.00760 0.01131 0.01381 0.02218 0.02677 0.02917 0.02994 0.03550 0.03955 0.04006 0.04196 0.04724 0.05291 0.05407 0.05927 0.06104 0.06341 0.06447 0.06668 0.06933 0.07341 0.07550 0.08009 0.08081 0.08465 0.08935 0.09131 0.09548 0.09649 0.09854 0.10447 0.10848 0.10971 0.11318 0.11573 0.11943 0.12593 0.12650 0.12993 0.13199 0.13871 0.13979 0.14325 0.14499 0.14945 0.15148 0.15312 0.15537 0.15679 0.16169 0.16517 0.16786 0.17242 0.17590 0.17919 0.17985 0.18387 0.18641 0.19016 0.19136 0.19445 0.19599 0.19897 0.20042 0.20478 0.20585 0.20974 0.21073 0.21456 0.21598 0.21740 0.21938 0.22066 0.22445 0.22540 0.22653 0.22947 0.23279 0.23337 0.23939 0.24357 0.24528 0.24828 0.25115 0.25170 0.25297 0.25722 0.25915 0.26035 0.26244 0.26588 0.26775 0.26982 0.27195 0.27520 0.27678 0.27856 0.28356 0.28470 0.28762 0.28988 0.29428 0.29479 0.30444 0.30557 0.30859 0.31206 0.31408 0.31846 0.32265 0.32378 0.32962 0.33191 0.33667 0.33893 0.34483 0.34890 0.35479 0.35882 0.36212 0.37183 0.37828 0.38010 0.38437 0.39285 0.39528 0.40241 0.40741 0.41382 0.41854 0.42168 0.42494 0.42743 0.43726 0.44195 0.44299 0.44844 0.46330 0.47145 0.47292 0.47847 0.48475 0.49577 0.50287 0.50568 0.50693 0.51804 0.52291 0.52537 0.52864 0.53982 0.54050 0.55034 0.55143 0.55605 0.56109 0.56545 0.56998 0.58101 0.58427 0.58829 0.60042 0.60177 0.60480 0.60742 0.61040 0.61383 0.62730 0.63211 0.64048 0.64199 0.64798 0.64967 0.65608 0.66197 0.66356 0.66894 0.67057 0.67664 0.67907 0.68150 0.68583 0.68884 0.69432 0.69543 0.69898 0.70320 0.70665 0.70812 0.71213 0.71833 0.72538 0.72853 0.73074 0.73524 0.73643 0.74326 0.74782 0.75050 0.75471 0.75740 0.76811 0.76889 0.77765 0.78849 0.79366 0.79506 0.80454 0.81605 0.81924 0.83571 0.83943 0.84442 0.85085 0.85515 0.85855 0.87104 0.87717 0.88395 0.88479 0.89165 0.89866 0.90438 0.91994 0.92366 0.92842 0.93835 0.94480 0.94704 0.95278 0.96117 0.96431 0.96702 0.98032 0.99094 0.99170 0.99866 1.00431 1.01858 1.02013 1.02668 1.03834 1.05015 1.05362 1.07406 1.08223 1.09952 1.10846 1.10975 1.12002 1.12499 1.12742 1.14377 1.16076 1.16341 1.17371 1.18646 1.20048 1.21203 1.22148 1.23153 1.25117 1.25481 1.26227 1.26655 1.27120 1.28768 1.29384 1.30824 1.31205 1.32806 1.33865 1.34940 1.35442 1.37133 1.38502 1.40816 1.41426 1.42593 1.44434 1.45039 1.45409 1.46401 1.46972 1.47126 1.48070 1.49055 1.50289 1.51067 1.51334 1.52138 1.52423 1.53295 1.54074 1.54555 1.55237 1.55318 1.55577 1.56461 1.56512 1.57291 1.57885 1.58082 1.58744 1.59013 1.60225 1.61455 1.61867 1.63440 1.63772 1.64505 1.64665 1.65761 1.66251 1.66545 1.67074 1.67433 1.68738 1.69538 1.69956 1.70488 1.71047 1.71300 1.72795 1.73454 1.74768 1.75086 1.75854 1.76185 1.77294 1.77383 1.78171 1.78278 1.79056 1.80028 1.80466 1.81198 1.84100 1.84712 1.85196 1.85387 1.85816 1.87057 1.88977 1.89683 1.90841 1.92125 1.92493 1.93767 1.94156 1.94927 1.95436 1.96945 1.97962 1.98692 1.99597 2.00387 2.00596 2.02117 2.03455 2.04899 2.05375 2.07083 2.07703 2.08987 2.09284 2.10492 2.11789 2.12176 2.13018 2.14168 2.14631 2.14968 2.16135 2.16761 2.17344 2.18683 2.19647 2.20920 2.22046 2.22214 2.24378 2.25078 2.26260 2.28138 2.29463 2.30844 2.31556 2.32056 2.34757 2.36906 2.37547 2.40610 2.41598 2.42364 2.43938 2.44216 2.44655 2.45277 2.45955 2.46883 2.47609 2.47855 2.48612 2.49255 2.50424 2.52517 2.53163 2.53937 2.54735 2.55245 2.55469 2.55916 2.56266 2.56588 2.57603 2.58692 2.59126 2.59494 2.60012 2.60734 2.61682 2.62435 2.63780 2.64910 2.65576 2.65847 2.66313 2.66671 2.67341 2.67981 2.68225 2.70417 2.71813 2.72245 2.72720 2.73112 2.73804 2.76103 2.76391 2.77172 2.78293 2.78564 2.79561 2.79832 2.80733 2.81580 2.83896 2.84546 2.85789 2.86508 2.86848 2.87600 2.88120 2.89770 2.90215 2.91293 2.94479 2.94755 2.94947 2.95973 2.96687 2.97507 2.99195 3.00461 3.02277 3.02639 3.04214 3.05848 3.06977 3.08021 3.12499 3.13745 3.15722 3.16382 3.17615 3.20172 3.21086 3.21551 3.26987 3.28804 3.29119 3.32553 3.33997 3.37169 3.39113 3.41202 3.44219 3.46739 3.53102 3.55691 3.58669 3.59270 3.62949 3.66763 3.70253 3.70601 3.74289 3.78199 3.79460 3.80831 3.80965 3.81776 3.81884 3.82452 3.83266 3.84626 3.85374 3.85972 3.87599 3.88432 3.90044 3.97028 3.98408 4.02281 4.04739 4.13054 4.17449 4.19992 4.22836 4.23558 4.25031 4.28867 4.29864 4.35186 4.45320 4.60108 4.85888 4.87205 4.95995 5.03154 5.11784 5.28298 5.46155 5.78467 9.83128 23.62347 23.62484 23.82531 23.88073 23.89033 23.89447 23.94508 23.96180 23.97074 23.98037 23.98146 23.98877 23.99066 24.00639 24.05628 24.08234 24.11420 24.19647 25.98333 26.30015 26.77286 35.51564 35.57992 35.61286 50.02581 215.83622 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.515686 -0.466136 -0.027750 0.087739 -0.174047 0.409941 0.690421 -0.576405 -0.626678 -0.619040 -0.334289 -0.370062 0.486548 -0.517001 -0.362275 -0.405394 -0.349125 -0.491205 -0.126656 0.445343 -0.451757 -0.289986 -0.573802 0.153629 0.160071 0.152563 0.152983 0.147889 0.151162 0.147902 0.152940 0.150924 0.157887 0.157762 0.154212 0.181681 0.208821 0.199504 0.306486 0.177496 0.169202 0.198236 0.189816 0.189256 0.157625 0.153436 0.154447 -0.00000 2.86624514e-01 8.60338646e-03 -1.52655313e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7285 0.0219 -3.8801 3.9480 -137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181 2.8501 2.5494 -5.3994 0.7210 3.4571 8.0181 56.0105 -17.3796 -13.4476 -29.2258 -1.5002 -1.8729 -20.6259 -11.1102 -16.2486 22.0582 -12468.2733 -2451.9005 -1017.6648 -61.9460 147.1298 -8.2842 8.2872 -5.3454 -7.5669 -2275.3027 -2339.5213 -576.0321 -28.8217 -51.4577 34.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.4042881 3.212E-9 3.355E-6 2.0120236,3.4489295,-5.4609531,-0.8061622,-2.8364637,4.7907118 C01 [X(C18H24Cl1N3O1)] 0.3250515 0.2250037 1.5021008 0.000001077 0.000006853 0.000003245 -0.000000716 -0.000002308 -0.000001526 0.000005598 -0.000002029 0.000001955 0.000004245 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8831,-1.3456,1.6812;-.9675,1.9336,-1.37;-.6995,1.6592,.8705;-3.6563,.8383,-1.0116;-4.6153,-.0886,-.8235;5.2919,-.9176,-.6304;4.0425,-.1175,-.2312;4.9861,-2.4081,-.852;6.3515,-.8012,.4876;5.8715,-.3423,-1.9417;4.1423,1.265,.006;2.7781,-.6953,-.0872;1.774,1.433,.5098;3.0351,2.0242,.3655;1.6621,.0655,.278;.6044,2.3072,.9305;-2.5723,.6207,-.2173;-4.1554,-.9403,.0995;-1.3493,1.4584,-.2909;-2.8773,-.5259,.5119;-4.9234,-2.1457,.5358;-3.8738,1.921,-1.9681;-4.4273,-3.4336,-.141;4.2603,-2.5576,-1.6564;5.9056,-2.9296,-1.1317;4.5969,-2.8812,.0539;6.6462,.2373,.6577;5.9681,-1.205,1.4295;7.249,-1.3652,.215;5.1405,-.4118,-2.7529;6.1578,.7064,-1.831;6.763,-.9046,-2.2366;5.1007,1.7612,-.095;2.636,-1.7543,-.2583;3.1492,3.0906,.5358;.7024,-.428,.3771;.7462,2.6395,1.9605;.5766,3.2027,.3069;-1.0509,1.2226,1.7106;-4.8377,-2.2466,1.6219;-5.9801,-1.9869,.3082;-3.3652,1.7077,-2.9084;-4.9458,1.996,-2.1369;-3.5017,2.8574,-1.5574;-5.003,-4.2948,.2082;-3.3733,-3.6163,.0848;-4.535,-3.3669,-1.227; Gaussian 16 GINC-DEPAZ22 APULGAR Optimization Tebufenpyrad CONF147 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8831,-1.3456,1.6812;-.9675,1.9336,-1.37;-.6995,1.6592,.8705;-3.6563,.8383,-1.0116;-4.6153,-.0886,-.8235;5.2919,-.9176,-.6304;4.0425,-.1175,-.2312;4.9861,-2.4081,-.852;6.3515,-.8012,.4876;5.8715,-.3423,-1.9417;4.1423,1.265,.006;2.7781,-.6953,-.0872;1.774,1.433,.5098;3.0351,2.0242,.3655;1.6621,.0655,.278;.6044,2.3072,.9305;-2.5723,.6207,-.2173;-4.1554,-.9403,.0995;-1.3493,1.4584,-.2909;-2.8773,-.5259,.5119;-4.9234,-2.1457,.5358;-3.8738,1.921,-1.9681;-4.4273,-3.4336,-.141;4.2603,-2.5576,-1.6564;5.9056,-2.9296,-1.1317;4.5969,-2.8812,.0539;6.6462,.2373,.6577;5.9681,-1.205,1.4295;7.249,-1.3652,.215;5.1405,-.4118,-2.7529;6.1578,.7064,-1.831;6.763,-.9046,-2.2366;5.1007,1.7612,-.095;2.636,-1.7543,-.2583;3.1492,3.0906,.5358;.7024,-.428,.3771;.7462,2.6395,1.9605;.5766,3.2027,.3069;-1.0509,1.2226,1.7106;-4.8377,-2.2466,1.6219;-5.9801,-1.9869,.3082;-3.3652,1.7077,-2.9084;-4.9458,1.996,-2.1369;-3.5017,2.8574,-1.5574;-5.003,-4.2948,.2082;-3.3733,-3.6163,.0848;-4.535,-3.3669,-1.227; Optimization Tebufenpyrad CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecticides/Tebufenpyrad/neutral/gaussian/water/CONF147/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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.74 1.2394 1.4573 1.3459 1.0099 1.3469 1.3614 1.461 1.3374 1.5363 1.5376 1.5448 1.5448 1.4063 1.3976 1.0937 1.0935 1.0936 1.0928 1.0942 1.0945 1.0941 1.0927 1.0945 1.3897 1.084 1.3991 1.0822 1.4003 1.3916 1.5196 1.0859 1.0838 1.0915 1.0915 1.4843 1.3926 1.4055 1.4945 1.5371 1.0942 1.0925 1.0901 1.0878 1.0881 1.0932 1.0933 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.2633 117.993 119.0353 112.0517 119.7013 128.2387 106.8447 112.3651 109.3003 109.3763 108.2848 108.258 109.2031 119.8749 123.177 116.9481 111.7453 109.386 111.7663 107.7406 108.2975 107.744 111.6691 110.7814 110.0852 108.13 107.8969 108.1577 110.7884 111.695 110.0591 108.1365 108.1667 107.874 121.6146 119.8014 118.5836 121.5841 120.4708 117.9451 118.0421 118.6105 123.3406 120.898 119.5634 119.5386 120.9125 118.8605 120.2269 114.9291 106.8817 108.5736 109.6551 109.4736 107.0176 122.4812 105.232 132.1499 109.1152 122.5753 128.2798 123.0545 120.8891 116.0563 127.9242 125.3029 106.7521 112.4204 108.9013 108.5986 109.5425 110.0183 107.2139 110.5017 107.4191 109.8614 109.8391 109.5404 109.6505 110.4509 111.115 110.7575 108.0642 108.2678 108.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 47 -76.566 161.518 46.391 93.6896 -28.2265 -143.3535 -8.2333 171.7182 -178.3911 1.5604 -0.5875 -179.6293 176.4782 0.2574 -4.5815 179.1978 -100.2259 19.5798 138.7937 80.9048 -159.2896 -40.0757 0.6709 -177.4937 -179.7825 0.1245 59.9819 -120.1111 -59.529 120.3779 60.8595 -179.9232 -60.6886 -178.3189 -59.1017 60.133 -60.0389 59.1784 178.413 -60.0382 60.5537 -179.8644 177.2564 -62.1517 57.4302 59.5796 -179.8285 -60.2466 -60.4237 60.1987 179.9955 62.3118 -177.0658 -57.269 -179.9945 -59.3721 60.4247 179.8298 0.0726 -0.0828 -179.84 -179.9969 -0.0545 -0.0874 179.855 0.2469 -179.6875 -179.993 0.0726 0.0974 -179.9923 -179.8464 0.0639 -0.2319 179.7026 178.8493 -1.2163 0.0632 -179.8459 -178.9713 1.1197 171.568 -68.0303 49.0941 -9.4028 110.9989 -131.8766 -34.0632 145.9842 141.0159 -38.9368 178.555 0.1593 2.8561 -175.5397 -178.9721 -0.5227 -0.9425 177.5069 100.0082 -138.4075 -21.9673 -77.7824 43.8019 160.2422 179.413 59.4947 -60.6461 58.1949 -61.7234 178.1358 -59.421 -179.3393 60.5199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00100 0.00251 0.00259 0.00286 0.00297 0.00319 0.00404 0.00612 0.00667 0.00719 0.00833 0.01064 0.01382 0.01593 0.01650 0.01746 0.02034 0.02109 0.02248 0.02344 0.02564 0.02587 0.02699 0.02818 0.04100 0.04231 0.04339 0.04493 0.04501 0.04509 0.04521 0.04543 0.04567 0.04622 0.04690 0.04788 0.04834 0.04955 0.05219 0.05261 0.05336 0.05857 0.05932 0.06023 0.07721 0.09310 0.10880 0.11597 0.11784 0.11808 0.11832 0.11988 0.12063 0.12147 0.12327 0.12790 0.13043 0.13257 0.13577 0.13764 0.14223 0.14521 0.14540 0.14586 0.14729 0.15474 0.15805 0.16970 0.17316 0.17627 0.17842 0.17914 0.18545 0.18910 0.19088 0.19182 0.19355 0.19606 0.20013 0.20403 0.21378 0.23118 0.24854 0.25226 0.26044 0.26154 0.26831 0.27257 0.28172 0.28396 0.30208 0.31271 0.32437 0.32734 0.32849 0.32911 0.32956 0.33059 0.33068 0.33172 0.33232 0.33253 0.33279 0.33302 0.33375 0.33482 0.33993 0.34043 0.34072 0.34084 0.34164 0.34250 0.34335 0.35056 0.35170 0.35231 0.35621 0.35863 0.36057 0.36986 0.38552 0.40688 0.41281 0.41927 0.43016 0.43779 0.46074 0.46444 0.46544 0.47730 0.49785 0.50515 0.54049 0.72462 Angle between quadratic step and forces= 70.46 degrees. 1 2 0.00017754 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.28808 2.34207 2.75383 2.54339 1.90834 2.54530 2.57261 2.76080 2.52736 2.90323 2.90562 2.91926 2.91927 2.65748 2.64108 2.06675 2.06643 2.06667 2.06502 2.06770 2.06829 2.06762 2.06494 2.06829 2.62622 2.04851 2.64392 2.04498 2.64617 2.62966 2.87157 2.05214 2.04800 2.06271 2.06272 2.80484 2.63172 2.65597 2.82410 2.90473 2.06769 2.06453 2.06000 2.05565 2.05629 2.06588 2.06598 2.06615 2.13390 2.05937 2.07756 1.95567 2.08918 2.23819 1.86479 1.96114 1.90765 1.90898 1.88993 1.88946 1.90595 2.09221 2.14984 2.04113 1.95032 1.90915 1.95069 1.88043 1.89015 1.88049 1.94899 1.93350 1.92135 1.88723 1.88316 1.88771 1.93362 1.94945 1.92089 1.88734 1.88787 1.88276 2.12258 2.09093 2.06967 2.12204 2.10261 2.05853 2.06022 2.07014 2.15270 2.11007 2.08678 2.08634 2.11032 2.07451 2.09836 2.00589 1.86544 1.89497 1.91384 1.91067 1.86781 2.13770 1.83664 2.30645 1.90442 2.13934 2.23890 2.14771 2.10991 2.02556 2.23270 2.18695 1.86318 1.96211 1.90069 1.89540 1.91188 1.92018 1.87123 1.92862 1.87482 1.91744 1.91705 1.91184 1.91376 1.92773 1.93932 1.93308 1.88608 1.88963 1.88634 -1.33633 2.81902 0.80968 1.63519 -0.49265 -2.50199 -0.14370 2.99705 -3.11351 0.02723 -0.01025 -3.13512 3.08012 0.00449 -0.07996 3.12759 -1.74927 0.34173 2.42241 1.41205 -2.78013 -0.69945 0.01171 -3.09785 -3.13780 0.00217 1.04688 -2.09633 -1.03898 2.10099 1.06220 -3.14025 -1.05922 -3.11225 -1.03152 1.04952 -1.04788 1.03286 3.11389 -1.04786 1.05686 -3.13923 3.09371 -1.08475 1.00235 1.03986 -3.13860 -1.05150 -1.05459 1.05067 3.14151 1.08755 -3.09038 -0.99953 -3.14150 -1.03624 1.05461 3.13862 0.00127 -0.00145 -3.13880 -3.14154 -0.00095 -0.00153 3.13906 0.00431 -3.13614 -3.14147 0.00127 0.00170 -3.14146 -3.13891 0.00112 -0.00405 3.13640 3.12151 -0.02123 0.00110 -3.13890 -3.12364 0.01954 2.99443 -1.18735 0.85685 -0.16411 1.93730 -2.30168 -0.59451 2.54790 2.46119 -0.67958 3.11637 0.00278 0.04985 -3.06374 -3.12365 -0.00912 -0.01645 3.09808 1.74547 -2.41567 -0.38340 -1.35756 0.76449 2.79675 3.13135 1.03838 -1.05847 1.01569 -1.07728 3.10906 -1.03709 -3.13006 1.05627 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00009 0.00009 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00007 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00005 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 0.00011 0.00003 0.00007 0.00008 0.00007 0.00012 0.00011 -0.00009 -0.00008 -0.00004 -0.00003 0.00018 0.00019 0.00019 0.00012 0.00013 0.00013 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 3.28808 2.34207 2.75382 2.54340 1.90834 2.54532 2.57261 2.76078 2.52736 2.90323 2.90562 2.91926 2.91928 2.65749 2.64107 2.06675 2.06643 2.06668 2.06502 2.06770 2.06829 2.06762 2.06494 2.06829 2.62622 2.04851 2.64392 2.04498 2.64617 2.62967 2.87157 2.05214 2.04800 2.06271 2.06272 2.80483 2.63173 2.65597 2.82411 2.90473 2.06769 2.06453 2.06000 2.05565 2.05630 2.06588 2.06598 2.06615 2.13389 2.05940 2.07755 1.95567 2.08918 2.23820 1.86479 1.96112 1.90768 1.90896 1.88992 1.88946 1.90596 2.09222 2.14984 2.04113 1.95033 1.90915 1.95068 1.88042 1.89015 1.88049 1.94901 1.93350 1.92135 1.88722 1.88315 1.88770 1.93363 1.94944 1.92090 1.88734 1.88786 1.88276 2.12258 2.09092 2.06968 2.12204 2.10261 2.05854 2.06023 2.07016 2.15268 2.11006 2.08678 2.08634 2.11032 2.07452 2.09834 2.00587 1.86545 1.89496 1.91385 1.91067 1.86781 2.13769 1.83665 2.30645 1.90442 2.13934 2.23890 2.14771 2.10992 2.02556 2.23269 2.18696 1.86318 1.96211 1.90069 1.89540 1.91188 1.92018 1.87123 1.92863 1.87481 1.91745 1.91705 1.91183 1.91376 1.92774 1.93933 1.93308 1.88607 1.88963 1.88634 -1.33645 2.81888 0.80953 1.63518 -0.49267 -2.50202 -0.14367 2.99704 -3.11360 0.02711 -0.01028 -3.13518 3.08006 0.00447 -0.07999 3.12760 -1.74936 0.34164 2.42232 1.41193 -2.78025 -0.69957 0.01178 -3.09784 -3.13777 0.00215 1.04691 -2.09636 -1.03897 2.10095 1.06226 -3.14019 -1.05916 -3.11217 -1.03144 1.04960 -1.04779 1.03294 3.11398 -1.04794 1.05679 -3.13930 3.09364 -1.08481 1.00228 1.03978 -3.13867 -1.05157 -1.05457 1.05068 3.14153 1.08754 -3.09039 -0.99954 -3.14151 -1.03625 1.05459 3.13859 0.00123 -0.00144 -3.13879 -3.14150 -0.00090 -0.00153 3.13907 0.00430 -3.13616 -3.14148 0.00125 0.00170 -3.14146 -3.13892 0.00110 -0.00404 3.13641 3.12153 -0.02120 0.00110 -3.13890 -3.12366 0.01952 2.99447 -1.18730 0.85691 -0.16405 1.93737 -2.30160 -0.59443 2.54802 2.46122 -0.67951 3.11645 0.00285 0.04996 -3.06364 -3.12375 -0.00921 -0.01649 3.09805 1.74566 -2.41547 -0.38321 -1.35744 0.76462 2.79688 3.13134 1.03837 -1.05848 1.01568 -1.07729 3.10904 -1.03711 -3.13008 1.05626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001128 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.770024e-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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 21 21 21 22 22 22 23 23 23 20 19 16 19 39 5 17 22 18 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 14 33 15 34 14 15 16 35 36 37 38 19 20 20 21 23 40 41 42 43 44 45 46 47 1.74 1.2394 1.4573 1.3459 1.0099 1.3469 1.3614 1.461 1.3374 1.5363 1.5376 1.5448 1.5448 1.4063 1.3976 1.0937 1.0935 1.0936 1.0928 1.0942 1.0945 1.0941 1.0927 1.0945 1.3897 1.084 1.3991 1.0822 1.4003 1.3916 1.5196 1.0859 1.0838 1.0915 1.0915 1.4843 1.3926 1.4055 1.4945 1.5371 1.0942 1.0925 1.0901 1.0878 1.0881 1.0932 1.0933 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 19 5 5 17 4 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 14 7 7 15 14 14 15 11 11 13 12 12 13 3 3 3 13 13 37 4 4 19 5 5 20 2 2 3 1 1 17 18 18 18 23 23 40 4 4 4 42 42 43 21 21 21 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 39 39 17 22 22 18 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 33 33 15 34 34 15 16 16 13 35 35 13 36 36 13 37 38 37 38 38 19 20 20 20 21 21 3 17 17 17 18 18 23 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.2633 117.993 119.0353 112.0517 119.7013 128.2387 106.8447 112.3651 109.3003 109.3763 108.2848 108.258 109.2031 119.8749 123.177 116.9481 111.7453 109.386 111.7663 107.7406 108.2975 107.744 111.6691 110.7814 110.0852 108.13 107.8969 108.1577 110.7884 111.695 110.0591 108.1365 108.1667 107.874 121.6146 119.8014 118.5836 121.5841 120.4708 117.9451 118.0421 118.6105 123.3406 120.898 119.5634 119.5386 120.9125 118.8605 120.2269 114.9291 106.8817 108.5736 109.6551 109.4736 107.0176 122.4812 105.232 132.1499 109.1152 122.5753 128.2798 123.0545 120.8891 116.0563 127.9242 125.3029 106.7521 112.4204 108.9013 108.5986 109.5425 110.0183 107.2139 110.5017 107.4191 109.8614 109.8391 109.5404 109.6505 110.4509 111.115 110.7575 108.0642 108.2678 108.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 19 39 39 39 16 16 39 39 17 22 5 5 22 22 5 5 5 17 17 17 4 4 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 15 15 16 16 14 14 16 16 14 14 14 15 15 15 4 4 20 20 4 4 19 19 5 5 21 21 5 5 5 20 20 20 18 18 18 40 40 40 41 41 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 16 16 16 16 16 16 19 19 19 19 5 5 17 17 17 17 22 22 22 22 22 22 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 13 37 38 13 37 38 2 17 2 17 18 18 19 20 19 20 42 43 44 42 43 44 20 21 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 33 14 33 15 34 15 34 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 3 37 38 3 37 38 2 3 2 3 1 18 1 18 1 17 1 17 23 40 41 23 40 41 45 46 47 45 46 47 45 46 -76.566 161.518 46.391 93.6896 -28.2265 -143.3535 -8.2333 171.7182 -178.3911 1.5604 -0.5875 -179.6293 176.4782 0.2574 -4.5815 179.1978 -100.2259 19.5798 138.7937 80.9048 -159.2896 -40.0757 0.6709 -177.4937 -179.7825 0.1245 59.9819 -120.1111 -59.529 120.3779 60.8595 -179.9232 -60.6886 -178.3189 -59.1017 60.133 -60.0389 59.1784 178.413 -60.0382 60.5537 -179.8644 177.2564 -62.1517 57.4302 59.5796 -179.8285 -60.2466 -60.4237 60.1987 179.9955 62.3118 -177.0658 -57.269 -179.9945 -59.3721 60.4247 179.8298 0.0726 -0.0828 -179.84 -179.9969 -0.0545 -0.0874 179.855 0.2469 -179.6875 -179.993 0.0726 0.0974 -179.9923 -179.8464 0.0639 -0.2319 179.7026 178.8493 -1.2163 0.0632 -179.8459 -178.9713 1.1197 171.568 -68.0303 49.0941 -9.4028 110.9989 -131.8766 -34.0632 145.9842 141.0159 -38.9368 178.555 0.1593 2.8561 -175.5397 -178.9721 -0.5227 -0.9425 177.5069 100.0082 -138.4075 -21.9673 -77.7824 43.8019 160.2422 179.413 59.4947 -60.6461 58.1949 -61.7234 178.1358 -59.421 -179.3393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2032.8084068447 47 47 47 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 -0.0508328837 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.571782 0.000000 3.329696 2.273138 0.000000 3.894202 2.925407 3.599904 0.000000 3.913857 4.206499 4.610661 1.346916 0.000000 7.550306 6.917812 6.692487 9.126827 9.943695 0.000000 6.346529 5.532146 5.182433 7.797135 8.678137 1.536321 0.000000 7.398089 7.386730 7.199713 9.233410 9.877641 1.537587 2.553850 0.000000 8.338489 8.031086 7.477799 10.251500 11.067918 1.544807 2.513079 2.498209 0.000000 8.617768 7.230380 7.422451 9.645642 10.549318 1.544814 2.514266 2.497791 2.518484 0.000000 6.776897 5.333870 4.934117 7.876280 8.900309 2.547591 1.406279 3.865168 3.063000 3.060587 0.000000 5.027625 4.752508 4.307525 6.678962 7.454729 2.581382 1.397598 2.897184 3.620918 3.623934 2.390039 0.000000 4.739923 3.361574 2.509867 5.670706 6.701956 4.381885 2.845983 5.189020 5.093732 5.094241 2.427096 2.427822 0.000000 6.105356 4.363624 3.786254 6.933865 8.025389 3.839104 2.440889 4.993334 4.358474 4.355270 1.389735 2.768853 1.400290 0.000000 4.065554 3.622279 2.910076 5.526891 6.375219 3.868666 2.441114 4.294626 4.773420 4.776196 2.768370 1.399104 1.391559 2.393615 0.000000 4.482621 2.811180 1.457262 4.907476 6.005138 5.899826 4.364584 6.679073 6.548876 6.558317 3.802277 3.843899 1.519568 2.511521 2.563185 0.000000 2.818803 2.372303 2.401965 1.361368 2.245967 8.023874 6.655937 8.167360 9.063887 8.671726 6.749118 5.511431 4.480957 5.809726 4.299333 3.775352 0.000000 2.798109 4.536660 4.392632 2.155666 1.337422 9.475452 8.245739 9.307325 10.515022 10.249999 8.586213 6.940341 6.399879 7.782190 5.906526 5.821715 2.245702 0.000000 3.469345 1.239372 1.345903 2.495310 3.652943 7.061528 5.617701 7.443180 8.063133 7.622786 5.502940 4.659936 3.224356 4.469207 3.366363 2.455409 1.484256 3.712203 0.000000 1.739978 3.638414 3.105815 2.188379 2.234988 8.257957 6.971588 8.199742 9.232981 9.088204 7.262053 5.689580 5.046948 6.440582 4.583765 4.508183 1.392648 1.405481 2.629973 0.000000 3.346015 5.993538 5.694862 3.592274 2.484818 10.354745 9.224432 10.009646 11.354952 11.221436 9.700537 7.861648 7.593645 8.986430 6.951653 7.109244 3.707848 1.494450 5.142753 2.609825 0.000000 5.286823 2.967200 4.266424 1.460950 2.428691 9.687932 8.357058 9.923890 10.862683 10.004663 8.281561 7.391228 6.186717 7.293093 6.255734 5.348365 2.539627 3.541332 3.065969 3.623616 4.889737 0.000000 3.762038 6.502880 6.391892 4.427354 3.419098 10.051445 9.096246 9.495698 11.113380 10.902439 9.774203 7.708344 7.909669 9.259116 7.035602 7.708592 4.459157 2.519598 5.781715 3.359100 1.537119 5.684755 0.000000 7.095808 6.898064 6.983335 8.638382 9.250251 2.192334 2.834153 1.093678 3.472002 2.754048 4.170081 2.850886 5.176803 5.155757 4.168080 6.612407 7.671882 8.747764 7.032803 7.731459 9.450754 9.290787 8.862185 0.000000 8.431232 8.423038 8.288170 10.278262 10.902143 2.162435 3.491349 1.093509 2.711256 2.711375 4.690223 3.983011 6.228734 5.917865 5.381881 7.731707 9.236681 10.329436 8.520252 9.253060 10.984676 10.948269 10.392501 1.766556 0.000000 6.855405 7.494853 7.023846 9.115152 9.666095 2.192563 2.833123 1.093637 2.755635 3.471826 4.171355 2.847148 5.175838 5.157462 4.164852 6.605157 7.983402 8.965029 7.369393 7.849903 9.560822 9.944952 9.043129 1.772906 1.766562 0.000000 8.735124 8.059678 7.485127 10.454232 11.363219 2.197093 2.774045 3.468864 1.092764 2.773677 2.784041 4.048077 5.019013 4.039637 5.001494 6.392401 9.267929 10.879953 8.143648 9.555173 11.813148 10.972719 11.693385 4.342664 3.712034 3.780130 0.000000 7.856473 8.111117 7.278229 10.137224 10.877980 2.187032 2.765518 2.759881 1.094181 3.481200 3.385355 3.568760 5.039350 4.490185 4.634768 6.430649 8.887267 10.213897 7.974751 8.918735 10.968525 10.870939 10.746914 3.777391 3.088317 2.565597 1.770733 0.000000 9.249128 8.994779 8.529722 11.193185 11.977955 2.178445 3.469498 2.710558 1.094490 2.755996 4.075974 4.530938 6.155730 5.409950 5.767519 7.625581 10.029455 11.412941 9.064181 10.165411 12.201691 11.801783 11.863443 3.722415 2.462855 3.059152 1.768369 1.772441 0.000000 8.358425 6.687370 7.177997 9.054212 9.950008 2.187092 2.766017 2.760790 3.481213 1.094135 3.379273 3.573064 5.038037 4.482280 4.638173 6.444854 8.184270 9.737974 7.188580 8.657742 10.728627 9.344237 10.367948 2.565343 3.090746 3.777738 3.784269 4.336586 3.763386 0.000000 9.011260 7.244946 7.431635 9.849220 10.849352 2.197386 2.777179 3.468628 2.772380 1.092717 2.783702 4.053159 5.022495 4.038847 5.006986 6.405376 8.878461 10.620792 7.700258 9.414968 11.684643 10.105822 11.490881 3.779509 3.711215 4.342881 2.579176 3.784163 3.109357 1.770731 0.000000 9.502554 8.280507 8.480343 10.634871 11.494720 2.178120 3.470163 2.708320 2.757074 1.094492 4.074877 4.532440 6.156086 5.407924 5.769130 7.633755 9.672222 11.165546 8.670521 10.031596 12.074707 11.008930 11.662288 3.054867 2.461017 3.720982 3.113639 3.763321 2.541442 1.772507 1.768076 0.000000 7.847362 6.203136 5.880949 8.853153 9.917370 2.738417 2.160557 4.238963 2.910288 2.903255 1.084025 3.380676 3.397186 2.132609 3.852099 4.644018 7.758322 9.644266 6.460074 8.321553 10.777105 9.169288 10.852225 4.668608 4.870912 4.672069 2.297307 3.445951 3.805981 3.433313 2.289848 3.802080 0.000000 4.934640 5.274656 4.904285 6.847075 7.461594 2.809363 2.158293 2.510558 3.907723 3.911079 3.384538 1.082155 3.390006 3.850414 2.132509 4.694299 5.724406 6.849327 5.119060 5.700745 7.611051 7.668661 7.261051 2.288789 3.582554 2.283101 4.570304 3.775355 4.653596 3.781234 4.575181 4.654906 4.296591 0.000000 6.805541 4.681628 4.119845 7.333636 8.499539 4.692215 3.417414 5.961188 5.040214 5.033286 2.144727 3.854722 2.153942 1.085945 3.380723 2.691716 6.277180 8.354344 4.856267 7.028358 9.622170 7.547123 10.021258 6.159757 6.827984 6.163702 4.515101 5.215081 6.063503 5.200751 4.509781 6.058687 2.444178 4.936347 0.000000 3.037618 3.379085 2.562276 4.746618 5.462082 4.724245 3.409281 4.876641 5.662573 5.666070 3.851875 2.143774 2.151603 3.384564 1.083753 2.792342 3.489517 4.892573 2.865998 3.583534 5.884317 5.653221 5.967825 4.618390 5.967270 4.614118 5.987567 5.425765 6.615415 5.430826 5.993742 6.617395 4.935722 2.429343 4.288685 0.000000 4.782422 3.811477 2.058863 5.608920 6.628622 6.326812 4.823945 7.166885 6.739980 7.098370 4.152413 4.409338 2.148571 2.856899 3.208622 1.091539 4.453186 6.348508 3.294644 5.024679 7.554639 6.106905 8.250020 7.241576 8.197281 6.995777 6.502174 6.506114 7.833957 7.129934 6.884611 8.147263 4.894766 5.272534 2.829779 3.452302 0.000000 5.350269 2.609022 2.080482 5.024636 6.250340 6.331529 4.829666 7.229552 7.029424 6.757094 4.069237 4.493966 2.146268 2.726961 3.319809 1.091542 4.105769 6.292796 2.666267 5.086626 7.675199 5.159911 8.323445 7.113692 8.250573 7.296582 6.764359 7.053707 8.086681 6.576885 6.477002 7.849190 4.765166 5.397413 2.585097 3.633530 1.755084 0.000000 2.699807 3.162684 1.009851 3.787674 4.565731 7.091636 5.613324 7.496237 7.770927 7.981701 5.465911 4.644517 3.076685 4.375767 3.278995 2.127172 2.528622 4.112395 2.037299 2.798174 5.265223 4.689263 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1112,1.4712,-1.4939;-1.0064,-2.1862,1.0169;-.8139,-1.5777,-1.1648;-3.7365,-1.1428,.8915;-4.7282,-.2316,.8661;5.1393,.9549,.5482;3.9033,.1798,.067;4.7955,2.3856,.9946;6.1681,1.0398,-.6011;5.775,.214,1.7455;4.0375,-1.1489,-.3737;2.6183,.7288,.0416;1.6613,-1.3222,-.837;2.9435,-1.8847,-.8131;1.5153,-.008,-.4035;.5066,-2.1649,-1.3523;-2.6838,-.7743,.1109;-4.3219,.7612,.0675;-1.4344,-1.5714,.0295;-3.0448,.4556,-.4336;-5.1386,1.9906,-.1671;-3.8925,-2.3606,1.6832;-4.6615,3.1817,.6793;4.09,2.3908,1.8302;5.7069,2.8917,1.3248;4.3653,2.9727,.1783;6.4887,.0482,-.9296;5.7447,1.5638,-1.4632;7.056,1.5882,-.271;5.0668,.139,2.5761;6.0893,-.7967,1.4742;6.6575,.7572,2.0975;5.0131,-1.6215,-.371;2.4495,1.7459,.3703;3.0844,-2.9102,-1.1415;.5386,.4615,-.4047;.6274,-2.3377,-2.4233;.5245,-3.1424,-.867;-1.2032,-1.035,-1.9223;-5.0885,2.2523,-1.2283;-6.1828,1.7641,.0612;-3.3627,-2.27,2.6316;-4.9563,-2.4961,1.8661;-3.5048,-3.2135,1.1298;-5.2731,4.0646,.4754;-3.6207,3.4314,.4564;-4.7346,2.9531,1.746; 0.4292931 0.1048380 0.0945305 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 6.11D-07 NBFU= 655 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40428809341 -1400.40428809 1 1.395085085176e+03 -7.345147320224e+03 2.516889075955e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830209093 LenY= 2829744651 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14595 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.60D+02 6.15D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.62D+01 1.25D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 3.66D-01 5.64D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.67D-03 3.40D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.60D-06 1.35D-04. 117 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.34D-09 4.84D-06. 43 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 9.00D-12 2.33D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 868 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.159 -13.796 372.469 -10.989 -7.917 305.612 398.786 -14.444 383.623 -12.536 -11.852 322.802 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT123364.200S Wed Oct 2 19:00:34 2024 -101.57147 -19.11117 -14.40843 -14.35438 -14.34680 -10.30155 -10.23648 -10.23375 -10.21295 -10.21177 -10.20446 -10.18393 -10.18306 -10.17748 -10.17483 -10.17110 -10.17035 -10.16933 -10.16880 -10.15699 -10.14960 -10.14948 -10.14811 -9.48597 -7.25066 -7.24063 -7.24054 -1.07487 -1.05603 -0.94457 -0.89143 -0.86401 -0.85886 -0.81662 -0.79754 -0.77278 -0.76007 -0.74585 -0.70448 -0.69675 -0.67960 -0.67873 -0.64236 -0.63236 -0.60458 -0.60257 -0.59013 -0.57986 -0.54629 -0.54212 -0.50512 -0.49807 -0.49372 -0.48365 -0.46234 -0.45417 -0.45295 -0.44607 -0.44338 -0.44125 -0.43365 -0.42545 -0.42238 -0.41890 -0.41507 -0.41339 -0.40999 -0.40309 -0.38927 -0.37974 -0.37479 -0.36874 -0.36496 -0.35952 -0.35898 -0.35365 -0.34868 -0.34504 -0.34205 -0.32565 -0.32085 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2.05375 2.07083 2.07703 2.08987 2.09284 2.10492 2.11789 2.12176 2.13018 2.14168 2.14631 2.14968 2.16135 2.16761 2.17344 2.18683 2.19647 2.20920 2.22046 2.22214 2.24378 2.25078 2.26260 2.28138 2.29463 2.30844 2.31556 2.32056 2.34757 2.36906 2.37547 2.40610 2.41598 2.42364 2.43938 2.44216 2.44655 2.45277 2.45955 2.46883 2.47609 2.47855 2.48612 2.49255 2.50424 2.52517 2.53163 2.53937 2.54735 2.55245 2.55469 2.55916 2.56266 2.56588 2.57603 2.58692 2.59126 2.59494 2.60012 2.60734 2.61682 2.62435 2.63780 2.64910 2.65576 2.65847 2.66313 2.66671 2.67341 2.67981 2.68225 2.70417 2.71813 2.72245 2.72720 2.73112 2.73804 2.76103 2.76391 2.77172 2.78293 2.78564 2.79561 2.79832 2.80733 2.81580 2.83896 2.84546 2.85789 2.86508 2.86848 2.87600 2.88120 2.89770 2.90215 2.91293 2.94479 2.94755 2.94947 2.95973 2.96687 2.97507 2.99195 3.00461 3.02277 3.02639 3.04214 3.05848 3.06977 3.08021 3.12499 3.13745 3.15722 3.16382 3.17615 3.20172 3.21086 3.21551 3.26987 3.28804 3.29119 3.32553 3.33997 3.37169 3.39113 3.41202 3.44219 3.46739 3.53102 3.55691 3.58669 3.59270 3.62949 3.66763 3.70253 3.70601 3.74289 3.78199 3.79460 3.80831 3.80965 3.81776 3.81884 3.82452 3.83266 3.84626 3.85374 3.85972 3.87599 3.88432 3.90044 3.97028 3.98408 4.02281 4.04739 4.13054 4.17449 4.19992 4.22836 4.23558 4.25031 4.28867 4.29864 4.35186 4.45320 4.60108 4.85888 4.87205 4.95995 5.03154 5.11784 5.28298 5.46155 5.78467 9.83128 23.62347 23.62484 23.82531 23.88073 23.89033 23.89447 23.94508 23.96180 23.97074 23.98037 23.98146 23.98877 23.99066 24.00639 24.05628 24.08234 24.11420 24.19647 25.98333 26.30015 26.77286 35.51564 35.57992 35.61286 50.02581 215.83622 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.515686 -0.466136 -0.027750 0.087739 -0.174047 0.409941 0.690421 -0.576405 -0.626678 -0.619040 -0.334289 -0.370062 0.486548 -0.517001 -0.362275 -0.405394 -0.349125 -0.491205 -0.126656 0.445343 -0.451757 -0.289986 -0.573802 0.153629 0.160071 0.152563 0.152983 0.147889 0.151162 0.147902 0.152940 0.150924 0.157887 0.157762 0.154212 0.181681 0.208821 0.199504 0.306486 0.177496 0.169202 0.198236 0.189816 0.189256 0.157625 0.153436 0.154447 -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 Cl O N N N C C C C C C C C C C C C C C C C C C 0.515686 -0.466136 0.278737 0.087739 -0.174047 0.409941 0.690421 -0.110142 -0.174644 -0.167274 -0.176403 -0.212300 0.486548 -0.362789 -0.180593 0.002931 -0.349125 -0.491205 -0.126656 0.445343 -0.105059 0.287322 -0.108294 -0.00000 2.86624210e-01 8.60345279e-03 -1.52655320e+00 3.98158965e+02 -1.37963184e+01 3.72469015e+02 -1.09894426e+01 -7.91705756e+00 3.05612227e+02 -2.8155 -0.0012 -0.0010 0.0005 5.0062 8.0887 14.9808 21.2588 23.4546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8184 21.2036 23.3879 53.8526 56.7807 64.9405 74.3572 83.8875 107.3556 125.0298 135.2268 171.9531 179.6943 194.8524 206.8951 237.6843 248.2917 258.3833 269.8207 281.5507 292.5488 298.4492 313.4140 343.1798 346.5641 358.7302 363.6692 375.0576 416.0366 420.3105 439.4785 455.6566 474.6083 493.8542 506.6254 551.6868 557.3861 589.6064 633.3257 651.0565 660.2197 684.9694 725.2291 733.1594 766.0598 797.9476 804.6940 815.1083 838.4191 853.8354 856.5044 866.0688 933.1038 946.7352 967.2211 971.6780 976.5739 994.9682 1002.1580 1033.5419 1046.5922 1051.0203 1054.3565 1063.7060 1075.8634 1090.5843 1108.7597 1126.1053 1143.0592 1154.4002 1171.9767 1210.0193 1219.4714 1226.6856 1232.9062 1268.7431 1285.0562 1289.7996 1312.1665 1316.6246 1322.4516 1342.8508 1345.3180 1390.0285 1395.4540 1399.5586 1400.3761 1402.7982 1420.3893 1438.7997 1451.4385 1460.5482 1466.5834 1469.5223 1472.8615 1473.0622 1478.2743 1478.3542 1479.8903 1481.5470 1490.9237 1492.4287 1493.7897 1501.2999 1502.7188 1541.4977 1543.5366 1565.1774 1605.8113 1632.8353 1650.2887 3015.8869 3017.6330 3025.0506 3026.8454 3041.5177 3066.5300 3067.7896 3079.3053 3079.3993 3080.6141 3087.7325 3088.3337 3091.7034 3094.6703 3095.4323 3101.3572 3105.6440 3145.0901 3155.3685 3168.5495 3178.8299 3180.5085 3200.0140 3612.7831 4.5094 4.8668 3.6601 4.9336 3.8133 2.8933 4.2815 4.2588 2.0800 2.2046 2.2111 2.9820 4.2305 1.9616 2.6488 2.3313 4.9884 1.2037 3.5890 1.9356 1.4648 2.7904 2.3836 1.1653 2.4826 3.5057 2.6283 5.2266 2.7578 2.7430 3.8879 5.5168 3.1640 2.1273 1.9050 3.1760 2.7076 4.0324 4.3068 6.7669 6.2946 4.5260 4.3531 3.3913 5.2552 4.0976 1.2739 4.1028 2.2328 1.2667 2.7928 2.9907 1.7842 1.7070 1.4159 1.3545 2.0061 1.3776 3.3358 2.9007 1.4779 2.3942 1.3834 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Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecti #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tebufenpyrad CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 681 A 658 A 658 1037 681 89 89 2032.8084068447 47 47 47 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 -0.0508328837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.571782 0.000000 3.329696 2.273138 0.000000 3.894202 2.925407 3.599904 0.000000 3.913857 4.206499 4.610661 1.346916 0.000000 7.550306 6.917812 6.692487 9.126827 9.943695 0.000000 6.346529 5.532146 5.182433 7.797135 8.678137 1.536321 0.000000 7.398089 7.386730 7.199713 9.233410 9.877641 1.537587 2.553850 0.000000 8.338489 8.031086 7.477799 10.251500 11.067918 1.544807 2.513079 2.498209 0.000000 8.617768 7.230380 7.422451 9.645642 10.549318 1.544814 2.514266 2.497791 2.518484 0.000000 6.776897 5.333870 4.934117 7.876280 8.900309 2.547591 1.406279 3.865168 3.063000 3.060587 0.000000 5.027625 4.752508 4.307525 6.678962 7.454729 2.581382 1.397598 2.897184 3.620918 3.623934 2.390039 0.000000 4.739923 3.361574 2.509867 5.670706 6.701956 4.381885 2.845983 5.189020 5.093732 5.094241 2.427096 2.427822 0.000000 6.105356 4.363624 3.786254 6.933865 8.025389 3.839104 2.440889 4.993334 4.358474 4.355270 1.389735 2.768853 1.400290 0.000000 4.065554 3.622279 2.910076 5.526891 6.375219 3.868666 2.441114 4.294626 4.773420 4.776196 2.768370 1.399104 1.391559 2.393615 0.000000 4.482621 2.811180 1.457262 4.907476 6.005138 5.899826 4.364584 6.679073 6.548876 6.558317 3.802277 3.843899 1.519568 2.511521 2.563185 0.000000 2.818803 2.372303 2.401965 1.361368 2.245967 8.023874 6.655937 8.167360 9.063887 8.671726 6.749118 5.511431 4.480957 5.809726 4.299333 3.775352 0.000000 2.798109 4.536660 4.392632 2.155666 1.337422 9.475452 8.245739 9.307325 10.515022 10.249999 8.586213 6.940341 6.399879 7.782190 5.906526 5.821715 2.245702 0.000000 3.469345 1.239372 1.345903 2.495310 3.652943 7.061528 5.617701 7.443180 8.063133 7.622786 5.502940 4.659936 3.224356 4.469207 3.366363 2.455409 1.484256 3.712203 0.000000 1.739978 3.638414 3.105815 2.188379 2.234988 8.257957 6.971588 8.199742 9.232981 9.088204 7.262053 5.689580 5.046948 6.440582 4.583765 4.508183 1.392648 1.405481 2.629973 0.000000 3.346015 5.993538 5.694862 3.592274 2.484818 10.354745 9.224432 10.009646 11.354952 11.221436 9.700537 7.861648 7.593645 8.986430 6.951653 7.109244 3.707848 1.494450 5.142753 2.609825 0.000000 5.286823 2.967200 4.266424 1.460950 2.428691 9.687932 8.357058 9.923890 10.862683 10.004663 8.281561 7.391228 6.186717 7.293093 6.255734 5.348365 2.539627 3.541332 3.065969 3.623616 4.889737 0.000000 3.762038 6.502880 6.391892 4.427354 3.419098 10.051445 9.096246 9.495698 11.113380 10.902439 9.774203 7.708344 7.909669 9.259116 7.035602 7.708592 4.459157 2.519598 5.781715 3.359100 1.537119 5.684755 0.000000 7.095808 6.898064 6.983335 8.638382 9.250251 2.192334 2.834153 1.093678 3.472002 2.754048 4.170081 2.850886 5.176803 5.155757 4.168080 6.612407 7.671882 8.747764 7.032803 7.731459 9.450754 9.290787 8.862185 0.000000 8.431232 8.423038 8.288170 10.278262 10.902143 2.162435 3.491349 1.093509 2.711256 2.711375 4.690223 3.983011 6.228734 5.917865 5.381881 7.731707 9.236681 10.329436 8.520252 9.253060 10.984676 10.948269 10.392501 1.766556 0.000000 6.855405 7.494853 7.023846 9.115152 9.666095 2.192563 2.833123 1.093637 2.755635 3.471826 4.171355 2.847148 5.175838 5.157462 4.164852 6.605157 7.983402 8.965029 7.369393 7.849903 9.560822 9.944952 9.043129 1.772906 1.766562 0.000000 8.735124 8.059678 7.485127 10.454232 11.363219 2.197093 2.774045 3.468864 1.092764 2.773677 2.784041 4.048077 5.019013 4.039637 5.001494 6.392401 9.267929 10.879953 8.143648 9.555173 11.813148 10.972719 11.693385 4.342664 3.712034 3.780130 0.000000 7.856473 8.111117 7.278229 10.137224 10.877980 2.187032 2.765518 2.759881 1.094181 3.481200 3.385355 3.568760 5.039350 4.490185 4.634768 6.430649 8.887267 10.213897 7.974751 8.918735 10.968525 10.870939 10.746914 3.777391 3.088317 2.565597 1.770733 0.000000 9.249128 8.994779 8.529722 11.193185 11.977955 2.178445 3.469498 2.710558 1.094490 2.755996 4.075974 4.530938 6.155730 5.409950 5.767519 7.625581 10.029455 11.412941 9.064181 10.165411 12.201691 11.801783 11.863443 3.722415 2.462855 3.059152 1.768369 1.772441 0.000000 8.358425 6.687370 7.177997 9.054212 9.950008 2.187092 2.766017 2.760790 3.481213 1.094135 3.379273 3.573064 5.038037 4.482280 4.638173 6.444854 8.184270 9.737974 7.188580 8.657742 10.728627 9.344237 10.367948 2.565343 3.090746 3.777738 3.784269 4.336586 3.763386 0.000000 9.011260 7.244946 7.431635 9.849220 10.849352 2.197386 2.777179 3.468628 2.772380 1.092717 2.783702 4.053159 5.022495 4.038847 5.006986 6.405376 8.878461 10.620792 7.700258 9.414968 11.684643 10.105822 11.490881 3.779509 3.711215 4.342881 2.579176 3.784163 3.109357 1.770731 0.000000 9.502554 8.280507 8.480343 10.634871 11.494720 2.178120 3.470163 2.708320 2.757074 1.094492 4.074877 4.532440 6.156086 5.407924 5.769130 7.633755 9.672222 11.165546 8.670521 10.031596 12.074707 11.008930 11.662288 3.054867 2.461017 3.720982 3.113639 3.763321 2.541442 1.772507 1.768076 0.000000 7.847362 6.203136 5.880949 8.853153 9.917370 2.738417 2.160557 4.238963 2.910288 2.903255 1.084025 3.380676 3.397186 2.132609 3.852099 4.644018 7.758322 9.644266 6.460074 8.321553 10.777105 9.169288 10.852225 4.668608 4.870912 4.672069 2.297307 3.445951 3.805981 3.433313 2.289848 3.802080 0.000000 4.934640 5.274656 4.904285 6.847075 7.461594 2.809363 2.158293 2.510558 3.907723 3.911079 3.384538 1.082155 3.390006 3.850414 2.132509 4.694299 5.724406 6.849327 5.119060 5.700745 7.611051 7.668661 7.261051 2.288789 3.582554 2.283101 4.570304 3.775355 4.653596 3.781234 4.575181 4.654906 4.296591 0.000000 6.805541 4.681628 4.119845 7.333636 8.499539 4.692215 3.417414 5.961188 5.040214 5.033286 2.144727 3.854722 2.153942 1.085945 3.380723 2.691716 6.277180 8.354344 4.856267 7.028358 9.622170 7.547123 10.021258 6.159757 6.827984 6.163702 4.515101 5.215081 6.063503 5.200751 4.509781 6.058687 2.444178 4.936347 0.000000 3.037618 3.379085 2.562276 4.746618 5.462082 4.724245 3.409281 4.876641 5.662573 5.666070 3.851875 2.143774 2.151603 3.384564 1.083753 2.792342 3.489517 4.892573 2.865998 3.583534 5.884317 5.653221 5.967825 4.618390 5.967270 4.614118 5.987567 5.425765 6.615415 5.430826 5.993742 6.617395 4.935722 2.429343 4.288685 0.000000 4.782422 3.811477 2.058863 5.608920 6.628622 6.326812 4.823945 7.166885 6.739980 7.098370 4.152413 4.409338 2.148571 2.856899 3.208622 1.091539 4.453186 6.348508 3.294644 5.024679 7.554639 6.106905 8.250020 7.241576 8.197281 6.995777 6.502174 6.506114 7.833957 7.129934 6.884611 8.147263 4.894766 5.272534 2.829779 3.452302 0.000000 5.350269 2.609022 2.080482 5.024636 6.250340 6.331529 4.829666 7.229552 7.029424 6.757094 4.069237 4.493966 2.146268 2.726961 3.319809 1.091542 4.105769 6.292796 2.666267 5.086626 7.675199 5.159911 8.323445 7.113692 8.250573 7.296582 6.764359 7.053707 8.086681 6.576885 6.477002 7.849190 4.765166 5.397413 2.585097 3.633530 1.755084 0.000000 2.699807 3.162684 1.009851 3.787674 4.565731 7.091636 5.613324 7.496237 7.770927 7.981701 5.465911 4.644517 3.076685 4.375767 3.278995 2.127172 2.528622 4.112395 2.037299 2.798174 5.265223 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3.304042 10.145032 9.226221 9.576538 11.315406 10.860629 9.913061 7.868768 8.115320 9.429002 7.242237 7.953812 4.557684 2.791429 5.857350 3.720633 2.179320 5.380378 1.093358 8.842883 10.450171 9.234008 11.897938 11.047371 12.039474 10.231057 11.458310 11.607133 10.973847 7.413560 10.190813 6.216081 8.609705 8.464082 6.467746 3.076174 2.519846 5.472344 5.455028 6.318170 1.771973 1.769910 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1112,1.4712,-1.4939;-1.0064,-2.1862,1.0169;-.8139,-1.5777,-1.1648;-3.7365,-1.1428,.8915;-4.7282,-.2316,.8661;5.1393,.9549,.5482;3.9033,.1798,.067;4.7955,2.3856,.9946;6.1681,1.0398,-.6011;5.775,.214,1.7455;4.0375,-1.1489,-.3737;2.6183,.7288,.0416;1.6613,-1.3222,-.837;2.9435,-1.8847,-.8131;1.5153,-.008,-.4035;.5066,-2.1649,-1.3523;-2.6838,-.7743,.1109;-4.3219,.7612,.0675;-1.4344,-1.5714,.0295;-3.0448,.4556,-.4336;-5.1386,1.9906,-.1671;-3.8925,-2.3606,1.6832;-4.6615,3.1817,.6793;4.09,2.3908,1.8302;5.7069,2.8917,1.3248;4.3653,2.9727,.1783;6.4887,.0482,-.9296;5.7447,1.5638,-1.4632;7.056,1.5882,-.271;5.0668,.139,2.5761;6.0893,-.7967,1.4742;6.6575,.7572,2.0975;5.0131,-1.6215,-.371;2.4495,1.7459,.3703;3.0844,-2.9102,-1.1415;.5386,.4615,-.4047;.6274,-2.3377,-2.4233;.5245,-3.1424,-.867;-1.2032,-1.035,-1.9223;-5.0885,2.2523,-1.2283;-6.1828,1.7641,.0612;-3.3627,-2.27,2.6316;-4.9563,-2.4961,1.8661;-3.5048,-3.2135,1.1298;-5.2731,4.0646,.4754;-3.6207,3.4314,.4564;-4.7346,2.9531,1.746; 0.4292931 0.1048380 0.0945305 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 6.11D-07 NBFU= 655 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40428809318 -1400.40428809 1 1.395085085304e+03 -7.345147320228e+03 2.516889075832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830209093 LenY= 2829744651 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. PT1280S Wed Oct 2 19:02:08 2024 -101.57147 -19.11117 -14.40843 -14.35438 -14.34680 -10.30155 -10.23648 -10.23375 -10.21295 -10.21177 -10.20446 -10.18393 -10.18306 -10.17748 -10.17483 -10.17110 -10.17035 -10.16933 -10.16880 -10.15699 -10.14960 -10.14948 -10.14811 -9.48597 -7.25066 -7.24063 -7.24054 -1.07487 -1.05603 -0.94457 -0.89143 -0.86401 -0.85886 -0.81662 -0.79754 -0.77278 -0.76007 -0.74585 -0.70448 -0.69675 -0.67960 -0.67873 -0.64236 -0.63236 -0.60458 -0.60257 -0.59013 -0.57986 -0.54629 -0.54212 -0.50512 -0.49807 -0.49372 -0.48365 -0.46234 -0.45417 -0.45295 -0.44607 -0.44338 -0.44125 -0.43365 -0.42545 -0.42238 -0.41890 -0.41507 -0.41339 -0.40999 -0.40309 -0.38927 -0.37974 -0.37479 -0.36874 -0.36496 -0.35952 -0.35898 -0.35365 -0.34868 -0.34504 -0.34205 -0.32565 -0.32085 -0.31336 -0.30730 -0.29370 -0.28147 -0.26317 -0.25628 -0.25027 -0.24075 -0.04649 -0.01449 -0.01219 -0.00336 0.00760 0.01131 0.01381 0.02218 0.02677 0.02917 0.02994 0.03550 0.03955 0.04006 0.04196 0.04724 0.05291 0.05407 0.05927 0.06104 0.06341 0.06447 0.06668 0.06933 0.07341 0.07550 0.08009 0.08081 0.08465 0.08935 0.09131 0.09548 0.09649 0.09854 0.10447 0.10848 0.10971 0.11318 0.11573 0.11943 0.12593 0.12650 0.12993 0.13199 0.13871 0.13979 0.14325 0.14499 0.14945 0.15148 0.15312 0.15537 0.15679 0.16169 0.16517 0.16786 0.17242 0.17590 0.17919 0.17985 0.18387 0.18641 0.19016 0.19136 0.19445 0.19599 0.19897 0.20042 0.20478 0.20585 0.20974 0.21073 0.21456 0.21598 0.21740 0.21938 0.22066 0.22445 0.22540 0.22653 0.22947 0.23279 0.23337 0.23939 0.24357 0.24528 0.24828 0.25115 0.25170 0.25297 0.25722 0.25915 0.26035 0.26244 0.26588 0.26775 0.26982 0.27195 0.27520 0.27678 0.27856 0.28356 0.28470 0.28762 0.28988 0.29428 0.29479 0.30444 0.30557 0.30859 0.31206 0.31408 0.31846 0.32265 0.32378 0.32962 0.33191 0.33667 0.33893 0.34483 0.34890 0.35479 0.35882 0.36212 0.37183 0.37828 0.38010 0.38437 0.39285 0.39528 0.40241 0.40741 0.41382 0.41854 0.42168 0.42494 0.42743 0.43726 0.44195 0.44299 0.44844 0.46330 0.47145 0.47292 0.47847 0.48475 0.49577 0.50287 0.50568 0.50693 0.51804 0.52291 0.52537 0.52864 0.53982 0.54050 0.55034 0.55143 0.55605 0.56109 0.56545 0.56998 0.58101 0.58427 0.58829 0.60042 0.60177 0.60480 0.60742 0.61040 0.61383 0.62730 0.63211 0.64048 0.64199 0.64798 0.64967 0.65608 0.66197 0.66356 0.66894 0.67057 0.67664 0.67907 0.68150 0.68583 0.68884 0.69432 0.69543 0.69898 0.70320 0.70665 0.70812 0.71213 0.71833 0.72538 0.72853 0.73074 0.73524 0.73643 0.74326 0.74782 0.75050 0.75471 0.75740 0.76811 0.76889 0.77765 0.78849 0.79366 0.79506 0.80454 0.81605 0.81924 0.83571 0.83943 0.84442 0.85085 0.85515 0.85855 0.87104 0.87717 0.88395 0.88479 0.89165 0.89866 0.90438 0.91994 0.92366 0.92842 0.93835 0.94480 0.94704 0.95278 0.96117 0.96431 0.96702 0.98032 0.99094 0.99170 0.99866 1.00431 1.01858 1.02013 1.02668 1.03834 1.05015 1.05362 1.07406 1.08223 1.09952 1.10846 1.10975 1.12002 1.12499 1.12742 1.14377 1.16076 1.16341 1.17371 1.18646 1.20048 1.21203 1.22148 1.23153 1.25117 1.25481 1.26227 1.26655 1.27120 1.28768 1.29384 1.30824 1.31205 1.32806 1.33865 1.34940 1.35442 1.37133 1.38502 1.40816 1.41426 1.42593 1.44434 1.45039 1.45409 1.46401 1.46972 1.47126 1.48070 1.49055 1.50289 1.51067 1.51334 1.52138 1.52423 1.53295 1.54074 1.54555 1.55237 1.55318 1.55577 1.56461 1.56512 1.57291 1.57885 1.58082 1.58744 1.59013 1.60225 1.61455 1.61867 1.63440 1.63772 1.64505 1.64665 1.65761 1.66251 1.66545 1.67074 1.67433 1.68738 1.69538 1.69956 1.70488 1.71047 1.71300 1.72795 1.73454 1.74768 1.75086 1.75854 1.76185 1.77294 1.77383 1.78171 1.78278 1.79056 1.80028 1.80466 1.81198 1.84100 1.84712 1.85196 1.85387 1.85816 1.87057 1.88977 1.89683 1.90841 1.92125 1.92493 1.93767 1.94156 1.94927 1.95436 1.96945 1.97962 1.98692 1.99597 2.00387 2.00596 2.02117 2.03455 2.04899 2.05375 2.07083 2.07703 2.08987 2.09284 2.10492 2.11789 2.12176 2.13018 2.14168 2.14631 2.14968 2.16135 2.16761 2.17344 2.18683 2.19647 2.20920 2.22046 2.22214 2.24378 2.25078 2.26260 2.28138 2.29463 2.30844 2.31556 2.32056 2.34757 2.36906 2.37547 2.40610 2.41598 2.42364 2.43938 2.44216 2.44655 2.45277 2.45955 2.46883 2.47609 2.47855 2.48612 2.49255 2.50424 2.52517 2.53163 2.53937 2.54735 2.55245 2.55469 2.55916 2.56266 2.56588 2.57603 2.58692 2.59126 2.59494 2.60012 2.60734 2.61682 2.62435 2.63780 2.64910 2.65576 2.65847 2.66313 2.66671 2.67341 2.67981 2.68225 2.70417 2.71813 2.72245 2.72720 2.73112 2.73804 2.76103 2.76391 2.77172 2.78293 2.78564 2.79561 2.79832 2.80733 2.81580 2.83896 2.84546 2.85789 2.86508 2.86848 2.87600 2.88120 2.89770 2.90215 2.91293 2.94479 2.94755 2.94947 2.95973 2.96687 2.97507 2.99195 3.00461 3.02277 3.02639 3.04214 3.05848 3.06977 3.08021 3.12499 3.13745 3.15722 3.16382 3.17615 3.20172 3.21086 3.21551 3.26987 3.28804 3.29119 3.32553 3.33997 3.37169 3.39113 3.41202 3.44219 3.46739 3.53102 3.55691 3.58669 3.59270 3.62949 3.66763 3.70253 3.70601 3.74289 3.78199 3.79460 3.80831 3.80965 3.81776 3.81884 3.82452 3.83266 3.84626 3.85374 3.85972 3.87599 3.88432 3.90044 3.97028 3.98408 4.02281 4.04739 4.13054 4.17449 4.19992 4.22836 4.23558 4.25031 4.28867 4.29864 4.35186 4.45320 4.60108 4.85888 4.87205 4.95995 5.03154 5.11784 5.28298 5.46155 5.78467 9.83128 23.62347 23.62484 23.82531 23.88073 23.89033 23.89447 23.94508 23.96180 23.97074 23.98037 23.98146 23.98877 23.99066 24.00639 24.05628 24.08234 24.11420 24.19647 25.98333 26.30015 26.77286 35.51564 35.57992 35.61286 50.02581 215.83622 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.515686 -0.466136 -0.027750 0.087739 -0.174047 0.409941 0.690421 -0.576405 -0.626678 -0.619040 -0.334289 -0.370062 0.486548 -0.517001 -0.362275 -0.405394 -0.349125 -0.491205 -0.126656 0.445343 -0.451757 -0.289986 -0.573802 0.153629 0.160071 0.152563 0.152983 0.147889 0.151162 0.147902 0.152940 0.150924 0.157887 0.157762 0.154212 0.181681 0.208821 0.199504 0.306487 0.177496 0.169202 0.198236 0.189816 0.189256 0.157625 0.153436 0.154447 -0.00000 0.7285 0.0219 -3.8801 3.9480 -137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181 2.8501 2.5494 -5.3994 0.7210 3.4571 8.0181 56.0105 -17.3796 -13.4476 -29.2258 -1.5002 -1.8729 -20.6259 -11.1102 -16.2486 22.0582 -12468.2733 -2451.9005 -1017.6648 -61.9460 147.1298 -8.2842 8.2872 -5.3454 -7.5669 -2275.3028 -2339.5213 -576.0321 -28.8217 -51.4577 34.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-02T00:00:00.000 0 Wavefunction Tebufenpyrad CONF147 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4042881 RMSD=2.823e-09 Dipole=0.3250517,0.2250038,1.5021007 Quadrupole=2.0120263,3.448928,-5.4609543,-0.8061621,-2.8364633,4.7907119 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.8831140268 -1.3455554486 1.6811809517 0 -0.9675113134 1.9336336265 -1.3700119814 0 -0.6995071484 1.6592406702 0.8705324723 0 -3.6563465578 0.8383153276 -1.011617973 0 -4.6153302604 -0.0885789927 -0.823471402 0 5.2918696237 -0.9175574824 -0.6304321762 0 4.0425244264 -0.1175357231 -0.2312012575 0 4.9860775269 -2.4080510126 -0.8520045381 0 6.3515332824 -0.8011799579 0.4876008618 0 5.8714817877 -0.3422598994 -1.9417411864 0 4.1422548946 1.2650026261 0.0059945304 0 2.7781009242 -0.6952730333 -0.0872130213 0 1.7739806122 1.433015278 0.5098235446 0 3.0351213383 2.0242034359 0.3654835688 0 1.6621289963 0.0654729061 0.277978182 0 0.6043963585 2.3072028607 0.9304850881 0 -2.5723279058 0.6207245488 -0.2173383882 0 -4.1554017761 -0.9402681484 0.0994531054 0 -1.3492649722 1.4584120084 -0.2909052255 0 -2.8773095153 -0.5258575789 0.5119097091 0 -4.9234295726 -2.145737395 0.5357537233 0 -3.8737818699 1.9210161989 -1.9680990755 0 -4.4272652397 -3.4335889519 -0.1409985052 0 4.2603362214 -2.5575657306 -1.656414656 0 5.9056252004 -2.9295698428 -1.1316682703 0 4.5968746394 -2.8812284595 0.0539015715 0 6.6462259155 0.2372552988 0.6577234776 0 5.9680678857 -1.2049582487 1.4294869221 0 7.2490423329 -1.3651598791 0.214996652 0 5.1404691108 -0.4118352165 -2.752858884 0 6.1578484391 0.7064304567 -1.8309526735 0 6.7629688599 -0.9045749929 -2.2366400741 0 5.1007358542 1.7612028185 -0.0950462442 0 2.6359620058 -1.7543248917 -0.2582849449 0 3.1491532707 3.090631492 0.5357874865 0 0.7023509441 -0.4280042075 0.3771125178 0 0.7461885219 2.6394545774 1.960514433 0 0.5766461218 3.2026724571 0.3069236397 0 -1.0508904246 1.2226140743 1.710584094 0 -4.837747655 -2.2466323739 1.621892861 0 -5.9800879725 -1.9868618518 0.3081615227 0 -3.3651977955 1.7076543199 -2.908391128 0 -4.9457841897 1.9959855126 -2.1369358012 0 -3.5016657647 2.8574396792 -1.557372499 0 -5.0029983212 -4.2948110825 0.2082092852 0 -3.3732911543 -3.616279678 0.0848465368 0 -4.5349557829 -3.3669020393 -1.2269946547 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8831,-1.3456,1.6812;-.9675,1.9336,-1.37;-.6995,1.6592,.8705;-3.6563,.8383,-1.0116;-4.6153,-.0886,-.8235;5.2919,-.9176,-.6304;4.0425,-.1175,-.2312;4.9861,-2.4081,-.852;6.3515,-.8012,.4876;5.8715,-.3423,-1.9417;4.1423,1.265,.006;2.7781,-.6953,-.0872;1.774,1.433,.5098;3.0351,2.0242,.3655;1.6621,.0655,.278;.6044,2.3072,.9305;-2.5723,.6207,-.2173;-4.1554,-.9403,.0995;-1.3493,1.4584,-.2909;-2.8773,-.5259,.5119;-4.9234,-2.1457,.5358;-3.8738,1.921,-1.9681;-4.4273,-3.4336,-.141;4.2603,-2.5576,-1.6564;5.9056,-2.9296,-1.1317;4.5969,-2.8812,.0539;6.6462,.2373,.6577;5.9681,-1.205,1.4295;7.249,-1.3652,.215;5.1405,-.4118,-2.7529;6.1578,.7064,-1.831;6.763,-.9046,-2.2366;5.1007,1.7612,-.095;2.636,-1.7543,-.2583;3.1492,3.0906,.5358;.7024,-.428,.3771;.7462,2.6395,1.9605;.5766,3.2027,.3069;-1.0509,1.2226,1.7106;-4.8377,-2.2466,1.6219;-5.9801,-1.9869,.3082;-3.3652,1.7077,-2.9084;-4.9458,1.996,-2.1369;-3.5017,2.8574,-1.5574;-5.003,-4.2948,.2082;-3.3733,-3.6163,.0848;-4.535,-3.3669,-1.227; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecti #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tebufenpyrad CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 681 A 658 A 658 1037 681 89 89 2032.8084068447 47 47 47 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 -0.0508328837 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1112,1.4712,-1.4939;-1.0064,-2.1862,1.0169;-.8139,-1.5777,-1.1648;-3.7365,-1.1428,.8915;-4.7282,-.2316,.8661;5.1393,.9549,.5482;3.9033,.1798,.067;4.7955,2.3856,.9946;6.1681,1.0398,-.6011;5.775,.214,1.7455;4.0375,-1.1489,-.3737;2.6183,.7288,.0416;1.6613,-1.3222,-.837;2.9435,-1.8847,-.8131;1.5153,-.008,-.4035;.5066,-2.1649,-1.3523;-2.6838,-.7743,.1109;-4.3219,.7612,.0675;-1.4344,-1.5714,.0295;-3.0448,.4556,-.4336;-5.1386,1.9906,-.1671;-3.8925,-2.3606,1.6832;-4.6615,3.1817,.6793;4.09,2.3908,1.8302;5.7069,2.8917,1.3248;4.3653,2.9727,.1783;6.4887,.0482,-.9296;5.7447,1.5638,-1.4632;7.056,1.5882,-.271;5.0668,.139,2.5761;6.0893,-.7967,1.4742;6.6575,.7572,2.0975;5.0131,-1.6215,-.371;2.4495,1.7459,.3703;3.0844,-2.9102,-1.1415;.5386,.4615,-.4047;.6274,-2.3377,-2.4233;.5245,-3.1424,-.867;-1.2032,-1.035,-1.9223;-5.0885,2.2523,-1.2283;-6.1828,1.7641,.0612;-3.3627,-2.27,2.6316;-4.9563,-2.4961,1.8661;-3.5048,-3.2135,1.1298;-5.2731,4.0646,.4754;-3.6207,3.4314,.4564;-4.7346,2.9531,1.746; 0.4292931 0.1048380 0.0945305 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= 658 RedAO= T EigKep= 1.30D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 6.11D-07 NBFU= 655 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= 677 677 677 677 677 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40428809318 -1400.40428809 1 1.395085085304e+03 -7.345147320228e+03 2.516889075832e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830209093 LenY= 2829744651 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 4.6921 264.24 0.0008 0.000 89 90 0.70138 -1400.23185771 2 Singlet-A 4.9059 252.73 0.0949 0.000 88 90 0.69613 3 Singlet-A 5.0787 244.13 0.1330 0.000 84 90 -0.41200 86 90 0.52196 87 90 -0.16254 4 Singlet-A 5.1406 241.19 0.0046 0.000 86 90 0.13444 87 90 0.64992 87 92 -0.11176 89 91 0.18421 5 Singlet-A 5.2091 238.01 0.0112 0.000 87 90 -0.22058 87 91 -0.10599 87 92 -0.36750 89 91 0.52429 89 92 -0.14018 6 Singlet-A 5.4971 225.54 0.2494 0.000 84 90 0.53499 86 90 0.41092 89 92 0.12169 7 Singlet-A 5.7156 216.92 0.0837 0.000 85 90 0.18282 87 91 0.30202 89 91 0.15898 89 92 0.56441 8 Singlet-A 5.8078 213.48 0.0067 0.000 88 92 -0.31788 88 93 0.53051 88 94 -0.13110 88 95 -0.19897 88 96 -0.12264 9 Singlet-A 5.8517 211.88 0.0282 0.000 85 90 0.34779 89 93 0.54391 89 94 0.23099 10 Singlet-A 5.8916 210.44 0.0301 0.000 85 90 0.55659 87 91 -0.16277 89 92 -0.10298 89 93 -0.31170 89 94 -0.14462 PT47894.100S Wed Oct 2 19:57:31 2024 -101.57147 -19.11117 -14.40843 -14.35438 -14.34680 -10.30155 -10.23648 -10.23375 -10.21295 -10.21177 -10.20446 -10.18393 -10.18306 -10.17748 -10.17483 -10.17110 -10.17035 -10.16933 -10.16880 -10.15699 -10.14960 -10.14948 -10.14811 -9.48597 -7.25066 -7.24063 -7.24054 -1.07487 -1.05603 -0.94457 -0.89143 -0.86401 -0.85886 -0.81662 -0.79754 -0.77278 -0.76007 -0.74585 -0.70448 -0.69675 -0.67960 -0.67873 -0.64236 -0.63236 -0.60458 -0.60257 -0.59013 -0.57986 -0.54629 -0.54212 -0.50512 -0.49807 -0.49372 -0.48365 -0.46234 -0.45417 -0.45295 -0.44607 -0.44338 -0.44125 -0.43365 -0.42545 -0.42238 -0.41890 -0.41507 -0.41339 -0.40999 -0.40309 -0.38927 -0.37974 -0.37479 -0.36874 -0.36496 -0.35952 -0.35898 -0.35365 -0.34868 -0.34504 -0.34205 -0.32565 -0.32085 -0.31336 -0.30730 -0.29370 -0.28147 -0.26317 -0.25628 -0.25027 -0.24075 -0.04649 -0.01449 -0.01219 -0.00336 0.00760 0.01131 0.01381 0.02218 0.02677 0.02917 0.02994 0.03550 0.03955 0.04006 0.04196 0.04724 0.05291 0.05407 0.05927 0.06104 0.06341 0.06447 0.06668 0.06933 0.07341 0.07550 0.08009 0.08081 0.08465 0.08935 0.09131 0.09548 0.09649 0.09854 0.10447 0.10848 0.10971 0.11318 0.11573 0.11943 0.12593 0.12650 0.12993 0.13199 0.13871 0.13979 0.14325 0.14499 0.14945 0.15148 0.15312 0.15537 0.15679 0.16169 0.16517 0.16786 0.17242 0.17590 0.17919 0.17985 0.18387 0.18641 0.19016 0.19136 0.19445 0.19599 0.19897 0.20042 0.20478 0.20585 0.20974 0.21073 0.21456 0.21598 0.21740 0.21938 0.22066 0.22445 0.22540 0.22653 0.22947 0.23279 0.23337 0.23939 0.24357 0.24528 0.24828 0.25115 0.25170 0.25297 0.25722 0.25915 0.26035 0.26244 0.26588 0.26775 0.26982 0.27195 0.27520 0.27678 0.27856 0.28356 0.28470 0.28762 0.28988 0.29428 0.29479 0.30444 0.30557 0.30859 0.31206 0.31408 0.31846 0.32265 0.32378 0.32962 0.33191 0.33667 0.33893 0.34483 0.34890 0.35479 0.35882 0.36212 0.37183 0.37828 0.38010 0.38437 0.39285 0.39528 0.40241 0.40741 0.41382 0.41854 0.42168 0.42494 0.42743 0.43726 0.44195 0.44299 0.44844 0.46330 0.47145 0.47292 0.47847 0.48475 0.49577 0.50287 0.50568 0.50693 0.51804 0.52291 0.52537 0.52864 0.53982 0.54050 0.55034 0.55143 0.55605 0.56109 0.56545 0.56998 0.58101 0.58427 0.58829 0.60042 0.60177 0.60480 0.60742 0.61040 0.61383 0.62730 0.63211 0.64048 0.64199 0.64798 0.64967 0.65608 0.66197 0.66356 0.66894 0.67057 0.67664 0.67907 0.68150 0.68583 0.68884 0.69432 0.69543 0.69898 0.70320 0.70665 0.70812 0.71213 0.71833 0.72538 0.72853 0.73074 0.73524 0.73643 0.74326 0.74782 0.75050 0.75471 0.75740 0.76811 0.76889 0.77765 0.78849 0.79366 0.79506 0.80454 0.81605 0.81924 0.83571 0.83943 0.84442 0.85085 0.85515 0.85855 0.87104 0.87717 0.88395 0.88479 0.89165 0.89866 0.90438 0.91994 0.92366 0.92842 0.93835 0.94480 0.94704 0.95278 0.96117 0.96431 0.96702 0.98032 0.99094 0.99170 0.99866 1.00431 1.01858 1.02013 1.02668 1.03834 1.05015 1.05362 1.07406 1.08223 1.09952 1.10846 1.10975 1.12002 1.12499 1.12742 1.14377 1.16076 1.16341 1.17371 1.18646 1.20048 1.21203 1.22148 1.23153 1.25117 1.25481 1.26227 1.26655 1.27120 1.28768 1.29384 1.30824 1.31205 1.32806 1.33865 1.34940 1.35442 1.37133 1.38502 1.40816 1.41426 1.42593 1.44434 1.45039 1.45409 1.46401 1.46972 1.47126 1.48070 1.49055 1.50289 1.51067 1.51334 1.52138 1.52423 1.53295 1.54074 1.54555 1.55237 1.55318 1.55577 1.56461 1.56512 1.57291 1.57885 1.58082 1.58744 1.59013 1.60225 1.61455 1.61867 1.63440 1.63772 1.64505 1.64665 1.65761 1.66251 1.66545 1.67074 1.67433 1.68738 1.69538 1.69956 1.70488 1.71047 1.71300 1.72795 1.73454 1.74768 1.75086 1.75854 1.76185 1.77294 1.77383 1.78171 1.78278 1.79056 1.80028 1.80466 1.81198 1.84100 1.84712 1.85196 1.85387 1.85816 1.87057 1.88977 1.89683 1.90841 1.92125 1.92493 1.93767 1.94156 1.94927 1.95436 1.96945 1.97962 1.98692 1.99597 2.00387 2.00596 2.02117 2.03455 2.04899 2.05375 2.07083 2.07703 2.08987 2.09284 2.10492 2.11789 2.12176 2.13018 2.14168 2.14631 2.14968 2.16135 2.16761 2.17344 2.18683 2.19647 2.20920 2.22046 2.22214 2.24378 2.25078 2.26260 2.28138 2.29463 2.30844 2.31556 2.32056 2.34757 2.36906 2.37547 2.40610 2.41598 2.42364 2.43938 2.44216 2.44655 2.45277 2.45955 2.46883 2.47609 2.47855 2.48612 2.49255 2.50424 2.52517 2.53163 2.53937 2.54735 2.55245 2.55469 2.55916 2.56266 2.56588 2.57603 2.58692 2.59126 2.59494 2.60012 2.60734 2.61682 2.62435 2.63780 2.64910 2.65576 2.65847 2.66313 2.66671 2.67341 2.67981 2.68225 2.70417 2.71813 2.72245 2.72720 2.73112 2.73804 2.76103 2.76391 2.77172 2.78293 2.78564 2.79561 2.79832 2.80733 2.81580 2.83896 2.84546 2.85789 2.86508 2.86848 2.87600 2.88120 2.89770 2.90215 2.91293 2.94479 2.94755 2.94947 2.95973 2.96687 2.97507 2.99195 3.00461 3.02277 3.02639 3.04214 3.05848 3.06977 3.08021 3.12499 3.13745 3.15722 3.16382 3.17615 3.20172 3.21086 3.21551 3.26987 3.28804 3.29119 3.32553 3.33997 3.37169 3.39113 3.41202 3.44219 3.46739 3.53102 3.55691 3.58669 3.59270 3.62949 3.66763 3.70253 3.70601 3.74289 3.78199 3.79460 3.80831 3.80965 3.81776 3.81884 3.82452 3.83266 3.84626 3.85374 3.85972 3.87599 3.88432 3.90044 3.97028 3.98408 4.02281 4.04739 4.13054 4.17449 4.19992 4.22836 4.23558 4.25031 4.28867 4.29864 4.35186 4.45320 4.60108 4.85888 4.87205 4.95995 5.03154 5.11784 5.28298 5.46155 5.78467 9.83128 23.62347 23.62484 23.82531 23.88073 23.89033 23.89447 23.94508 23.96180 23.97074 23.98037 23.98146 23.98877 23.99066 24.00639 24.05628 24.08234 24.11420 24.19647 25.98333 26.30015 26.77286 35.51564 35.57992 35.61286 50.02581 215.83622 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.515686 -0.466136 -0.027750 0.087739 -0.174047 0.409941 0.690421 -0.576405 -0.626678 -0.619040 -0.334289 -0.370062 0.486548 -0.517001 -0.362275 -0.405394 -0.349125 -0.491205 -0.126656 0.445343 -0.451757 -0.289986 -0.573802 0.153629 0.160071 0.152563 0.152983 0.147889 0.151162 0.147902 0.152940 0.150924 0.157887 0.157762 0.154212 0.181681 0.208821 0.199504 0.306487 0.177496 0.169202 0.198236 0.189816 0.189256 0.157625 0.153436 0.154447 -0.00000 0.7285 0.0219 -3.8801 3.9480 -137.7490 -138.0497 -145.9985 0.7210 3.4571 8.0181 2.8501 2.5494 -5.3994 0.7210 3.4571 8.0181 56.0105 -17.3796 -13.4476 -29.2258 -1.5002 -1.8729 -20.6259 -11.1102 -16.2486 22.0582 -12468.2733 -2451.9005 -1017.6648 -61.9460 147.1298 -8.2842 8.2872 -5.3454 -7.5669 -2275.3028 -2339.5213 -576.0321 -28.8217 -51.4577 34.5793 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-02T00:00:00.000 0 Electronic spectrum Tebufenpyrad CONF147 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4042881 RMSD=2.873e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.8831140268 -1.3455554486 1.6811809517 0 -0.9675113134 1.9336336265 -1.3700119814 0 -0.6995071484 1.6592406702 0.8705324723 0 -3.6563465578 0.8383153276 -1.011617973 0 -4.6153302604 -0.0885789927 -0.823471402 0 5.2918696237 -0.9175574824 -0.6304321762 0 4.0425244264 -0.1175357231 -0.2312012575 0 4.9860775269 -2.4080510126 -0.8520045381 0 6.3515332824 -0.8011799579 0.4876008618 0 5.8714817877 -0.3422598994 -1.9417411864 0 4.1422548946 1.2650026261 0.0059945304 0 2.7781009242 -0.6952730333 -0.0872130213 0 1.7739806122 1.433015278 0.5098235446 0 3.0351213383 2.0242034359 0.3654835688 0 1.6621289963 0.0654729061 0.277978182 0 0.6043963585 2.3072028607 0.9304850881 0 -2.5723279058 0.6207245488 -0.2173383882 0 -4.1554017761 -0.9402681484 0.0994531054 0 -1.3492649722 1.4584120084 -0.2909052255 0 -2.8773095153 -0.5258575789 0.5119097091 0 -4.9234295726 -2.145737395 0.5357537233 0 -3.8737818699 1.9210161989 -1.9680990755 0 -4.4272652397 -3.4335889519 -0.1409985052 0 4.2603362214 -2.5575657306 -1.656414656 0 5.9056252004 -2.9295698428 -1.1316682703 0 4.5968746394 -2.8812284595 0.0539015715 0 6.6462259155 0.2372552988 0.6577234776 0 5.9680678857 -1.2049582487 1.4294869221 0 7.2490423329 -1.3651598791 0.214996652 0 5.1404691108 -0.4118352165 -2.752858884 0 6.1578484391 0.7064304567 -1.8309526735 0 6.7629688599 -0.9045749929 -2.2366400741 0 5.1007358542 1.7612028185 -0.0950462442 0 2.6359620058 -1.7543248917 -0.2582849449 0 3.1491532707 3.090631492 0.5357874865 0 0.7023509441 -0.4280042075 0.3771125178 0 0.7461885219 2.6394545774 1.960514433 0 0.5766461218 3.2026724571 0.3069236397 0 -1.0508904246 1.2226140743 1.710584094 0 -4.837747655 -2.2466323739 1.621892861 0 -5.9800879725 -1.9868618518 0.3081615227 0 -3.3651977955 1.7076543199 -2.908391128 0 -4.9457841897 1.9959855126 -2.1369358012 0 -3.5016657647 2.8574396792 -1.557372499 0 -5.0029983212 -4.2948110825 0.2082092852 0 -3.3732911543 -3.616279678 0.0848465368 0 -4.5349557829 -3.3669020393 -1.2269946547 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8831,-1.3456,1.6812;-.9675,1.9336,-1.37;-.6995,1.6592,.8705;-3.6563,.8383,-1.0116;-4.6153,-.0886,-.8235;5.2919,-.9176,-.6304;4.0425,-.1175,-.2312;4.9861,-2.4081,-.852;6.3515,-.8012,.4876;5.8715,-.3423,-1.9417;4.1423,1.265,.006;2.7781,-.6953,-.0872;1.774,1.433,.5098;3.0351,2.0242,.3655;1.6621,.0655,.278;.6044,2.3072,.9305;-2.5723,.6207,-.2173;-4.1554,-.9403,.0995;-1.3493,1.4584,-.2909;-2.8773,-.5259,.5119;-4.9234,-2.1457,.5358;-3.8738,1.921,-1.9681;-4.4273,-3.4336,-.141;4.2603,-2.5576,-1.6564;5.9056,-2.9296,-1.1317;4.5969,-2.8812,.0539;6.6462,.2373,.6577;5.9681,-1.205,1.4295;7.249,-1.3652,.215;5.1405,-.4118,-2.7529;6.1578,.7064,-1.831;6.763,-.9046,-2.2366;5.1007,1.7612,-.095;2.636,-1.7543,-.2583;3.1492,3.0906,.5358;.7024,-.428,.3771;.7462,2.6395,1.9605;.5766,3.2027,.3069;-1.0509,1.2226,1.7106;-4.8377,-2.2466,1.6219;-5.9801,-1.9869,.3082;-3.3652,1.7077,-2.9084;-4.9458,1.996,-2.1369;-3.5017,2.8574,-1.5574;-5.003,-4.2948,.2082;-3.3733,-3.6163,.0848;-4.535,-3.3669,-1.227; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G21_insecti #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tebufenpyrad CONF147 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1259 A 1121 A 1121 1615 1259 89 89 2032.8084068447 47 47 47 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 -0.0508328837 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.571782 0.000000 3.329696 2.273138 0.000000 3.894202 2.925407 3.599904 0.000000 3.913857 4.206499 4.610661 1.346916 0.000000 7.550306 6.917812 6.692487 9.126827 9.943695 0.000000 6.346529 5.532146 5.182433 7.797135 8.678137 1.536321 0.000000 7.398089 7.386730 7.199713 9.233410 9.877641 1.537587 2.553850 0.000000 8.338489 8.031086 7.477799 10.251500 11.067918 1.544807 2.513079 2.498209 0.000000 8.617768 7.230380 7.422451 9.645642 10.549318 1.544814 2.514266 2.497791 2.518484 0.000000 6.776897 5.333870 4.934117 7.876280 8.900309 2.547591 1.406279 3.865168 3.063000 3.060587 0.000000 5.027625 4.752508 4.307525 6.678962 7.454729 2.581382 1.397598 2.897184 3.620918 3.623934 2.390039 0.000000 4.739923 3.361574 2.509867 5.670706 6.701956 4.381885 2.845983 5.189020 5.093732 5.094241 2.427096 2.427822 0.000000 6.105356 4.363624 3.786254 6.933865 8.025389 3.839104 2.440889 4.993334 4.358474 4.355270 1.389735 2.768853 1.400290 0.000000 4.065554 3.622279 2.910076 5.526891 6.375219 3.868666 2.441114 4.294626 4.773420 4.776196 2.768370 1.399104 1.391559 2.393615 0.000000 4.482621 2.811180 1.457262 4.907476 6.005138 5.899826 4.364584 6.679073 6.548876 6.558317 3.802277 3.843899 1.519568 2.511521 2.563185 0.000000 2.818803 2.372303 2.401965 1.361368 2.245967 8.023874 6.655937 8.167360 9.063887 8.671726 6.749118 5.511431 4.480957 5.809726 4.299333 3.775352 0.000000 2.798109 4.536660 4.392632 2.155666 1.337422 9.475452 8.245739 9.307325 10.515022 10.249999 8.586213 6.940341 6.399879 7.782190 5.906526 5.821715 2.245702 0.000000 3.469345 1.239372 1.345903 2.495310 3.652943 7.061528 5.617701 7.443180 8.063133 7.622786 5.502940 4.659936 3.224356 4.469207 3.366363 2.455409 1.484256 3.712203 0.000000 1.739978 3.638414 3.105815 2.188379 2.234988 8.257957 6.971588 8.199742 9.232981 9.088204 7.262053 5.689580 5.046948 6.440582 4.583765 4.508183 1.392648 1.405481 2.629973 0.000000 3.346015 5.993538 5.694862 3.592274 2.484818 10.354745 9.224432 10.009646 11.354952 11.221436 9.700537 7.861648 7.593645 8.986430 6.951653 7.109244 3.707848 1.494450 5.142753 2.609825 0.000000 5.286823 2.967200 4.266424 1.460950 2.428691 9.687932 8.357058 9.923890 10.862683 10.004663 8.281561 7.391228 6.186717 7.293093 6.255734 5.348365 2.539627 3.541332 3.065969 3.623616 4.889737 0.000000 3.762038 6.502880 6.391892 4.427354 3.419098 10.051445 9.096246 9.495698 11.113380 10.902439 9.774203 7.708344 7.909669 9.259116 7.035602 7.708592 4.459157 2.519598 5.781715 3.359100 1.537119 5.684755 0.000000 7.095808 6.898064 6.983335 8.638382 9.250251 2.192334 2.834153 1.093678 3.472002 2.754048 4.170081 2.850886 5.176803 5.155757 4.168080 6.612407 7.671882 8.747764 7.032803 7.731459 9.450754 9.290787 8.862185 0.000000 8.431232 8.423038 8.288170 10.278262 10.902143 2.162435 3.491349 1.093509 2.711256 2.711375 4.690223 3.983011 6.228734 5.917865 5.381881 7.731707 9.236681 10.329436 8.520252 9.253060 10.984676 10.948269 10.392501 1.766556 0.000000 6.855405 7.494853 7.023846 9.115152 9.666095 2.192563 2.833123 1.093637 2.755635 3.471826 4.171355 2.847148 5.175838 5.157462 4.164852 6.605157 7.983402 8.965029 7.369393 7.849903 9.560822 9.944952 9.043129 1.772906 1.766562 0.000000 8.735124 8.059678 7.485127 10.454232 11.363219 2.197093 2.774045 3.468864 1.092764 2.773677 2.784041 4.048077 5.019013 4.039637 5.001494 6.392401 9.267929 10.879953 8.143648 9.555173 11.813148 10.972719 11.693385 4.342664 3.712034 3.780130 0.000000 7.856473 8.111117 7.278229 10.137224 10.877980 2.187032 2.765518 2.759881 1.094181 3.481200 3.385355 3.568760 5.039350 4.490185 4.634768 6.430649 8.887267 10.213897 7.974751 8.918735 10.968525 10.870939 10.746914 3.777391 3.088317 2.565597 1.770733 0.000000 9.249128 8.994779 8.529722 11.193185 11.977955 2.178445 3.469498 2.710558 1.094490 2.755996 4.075974 4.530938 6.155730 5.409950 5.767519 7.625581 10.029455 11.412941 9.064181 10.165411 12.201691 11.801783 11.863443 3.722415 2.462855 3.059152 1.768369 1.772441 0.000000 8.358425 6.687370 7.177997 9.054212 9.950008 2.187092 2.766017 2.760790 3.481213 1.094135 3.379273 3.573064 5.038037 4.482280 4.638173 6.444854 8.184270 9.737974 7.188580 8.657742 10.728627 9.344237 10.367948 2.565343 3.090746 3.777738 3.784269 4.336586 3.763386 0.000000 9.011260 7.244946 7.431635 9.849220 10.849352 2.197386 2.777179 3.468628 2.772380 1.092717 2.783702 4.053159 5.022495 4.038847 5.006986 6.405376 8.878461 10.620792 7.700258 9.414968 11.684643 10.105822 11.490881 3.779509 3.711215 4.342881 2.579176 3.784163 3.109357 1.770731 0.000000 9.502554 8.280507 8.480343 10.634871 11.494720 2.178120 3.470163 2.708320 2.757074 1.094492 4.074877 4.532440 6.156086 5.407924 5.769130 7.633755 9.672222 11.165546 8.670521 10.031596 12.074707 11.008930 11.662288 3.054867 2.461017 3.720982 3.113639 3.763321 2.541442 1.772507 1.768076 0.000000 7.847362 6.203136 5.880949 8.853153 9.917370 2.738417 2.160557 4.238963 2.910288 2.903255 1.084025 3.380676 3.397186 2.132609 3.852099 4.644018 7.758322 9.644266 6.460074 8.321553 10.777105 9.169288 10.852225 4.668608 4.870912 4.672069 2.297307 3.445951 3.805981 3.433313 2.289848 3.802080 0.000000 4.934640 5.274656 4.904285 6.847075 7.461594 2.809363 2.158293 2.510558 3.907723 3.911079 3.384538 1.082155 3.390006 3.850414 2.132509 4.694299 5.724406 6.849327 5.119060 5.700745 7.611051 7.668661 7.261051 2.288789 3.582554 2.283101 4.570304 3.775355 4.653596 3.781234 4.575181 4.654906 4.296591 0.000000 6.805541 4.681628 4.119845 7.333636 8.499539 4.692215 3.417414 5.961188 5.040214 5.033286 2.144727 3.854722 2.153942 1.085945 3.380723 2.691716 6.277180 8.354344 4.856267 7.028358 9.622170 7.547123 10.021258 6.159757 6.827984 6.163702 4.515101 5.215081 6.063503 5.200751 4.509781 6.058687 2.444178 4.936347 0.000000 3.037618 3.379085 2.562276 4.746618 5.462082 4.724245 3.409281 4.876641 5.662573 5.666070 3.851875 2.143774 2.151603 3.384564 1.083753 2.792342 3.489517 4.892573 2.865998 3.583534 5.884317 5.653221 5.967825 4.618390 5.967270 4.614118 5.987567 5.425765 6.615415 5.430826 5.993742 6.617395 4.935722 2.429343 4.288685 0.000000 4.782422 3.811477 2.058863 5.608920 6.628622 6.326812 4.823945 7.166885 6.739980 7.098370 4.152413 4.409338 2.148571 2.856899 3.208622 1.091539 4.453186 6.348508 3.294644 5.024679 7.554639 6.106905 8.250020 7.241576 8.197281 6.995777 6.502174 6.506114 7.833957 7.129934 6.884611 8.147263 4.894766 5.272534 2.829779 3.452302 0.000000 5.350269 2.609022 2.080482 5.024636 6.250340 6.331529 4.829666 7.229552 7.029424 6.757094 4.069237 4.493966 2.146268 2.726961 3.319809 1.091542 4.105769 6.292796 2.666267 5.086626 7.675199 5.159911 8.323445 7.113692 8.250573 7.296582 6.764359 7.053707 8.086681 6.576885 6.477002 7.849190 4.765166 5.397413 2.585097 3.633530 1.755084 0.000000 2.699807 3.162684 1.009851 3.787674 4.565731 7.091636 5.613324 7.496237 7.770927 7.981701 5.465911 4.644517 3.076685 4.375767 3.278995 2.127172 2.528622 4.112395 2.037299 2.798174 5.265223 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3.304042 10.145032 9.226221 9.576538 11.315406 10.860629 9.913061 7.868768 8.115320 9.429002 7.242237 7.953812 4.557684 2.791429 5.857350 3.720633 2.179320 5.380378 1.093358 8.842883 10.450171 9.234008 11.897938 11.047371 12.039474 10.231057 11.458310 11.607133 10.973847 7.413560 10.190813 6.216081 8.609705 8.464082 6.467746 3.076174 2.519846 5.472344 5.455028 6.318170 1.771973 1.769910 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1112,1.4712,-1.4939;-1.0064,-2.1862,1.0169;-.8139,-1.5777,-1.1648;-3.7365,-1.1428,.8915;-4.7282,-.2316,.8661;5.1393,.9549,.5482;3.9033,.1798,.067;4.7955,2.3856,.9946;6.1681,1.0398,-.6011;5.775,.214,1.7455;4.0375,-1.1489,-.3737;2.6183,.7288,.0416;1.6613,-1.3222,-.837;2.9435,-1.8847,-.8131;1.5153,-.008,-.4035;.5066,-2.1649,-1.3523;-2.6838,-.7743,.1109;-4.3219,.7612,.0675;-1.4344,-1.5714,.0295;-3.0448,.4556,-.4336;-5.1386,1.9906,-.1671;-3.8925,-2.3606,1.6832;-4.6615,3.1817,.6793;4.09,2.3908,1.8302;5.7069,2.8917,1.3248;4.3653,2.9727,.1783;6.4887,.0482,-.9296;5.7447,1.5638,-1.4632;7.056,1.5882,-.271;5.0668,.139,2.5761;6.0893,-.7967,1.4742;6.6575,.7572,2.0975;5.0131,-1.6215,-.371;2.4495,1.7459,.3703;3.0844,-2.9102,-1.1415;.5386,.4615,-.4047;.6274,-2.3377,-2.4233;.5245,-3.1424,-.867;-1.2032,-1.035,-1.9223;-5.0885,2.2523,-1.2283;-6.1828,1.7641,.0612;-3.3627,-2.27,2.6316;-4.9563,-2.4961,1.8661;-3.5048,-3.2135,1.1298;-5.2731,4.0646,.4754;-3.6207,3.4314,.4564;-4.7346,2.9531,1.746; 0.4292931 0.1048380 0.0945305 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= 1121 RedAO= T EigKep= 1.45D-06 NBF= 1121 NBsUse= 1115 1.00D-06 EigRej= 9.18D-07 NBFU= 1115 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= 1242 1242 1242 1242 1242 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41090523334 -1400.47177230653 -0.060867073191 -1400.47175539177 0.000016914764 -1400.47205305862 -0.000297666852 -1400.47208318319 -0.000030124569 -1400.47208703838 -0.000003855184 -1400.47208756769 -0.000000529319 -1400.47208758582 -0.000000018129 -1400.47208758815 -0.000000002328 -1400.47208758826 -0.000000000109 -1400.47208758817 0.000000000092 -1400.47208759 11 1.394809548268e+03 -7.345265404460e+03 2.517214897605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827953181 LenY= 2826366841 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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7.16130 7.18353 7.20077 7.20799 7.20934 7.22131 7.23555 7.25125 7.26877 7.27487 7.29000 7.31131 7.31311 7.31523 7.31874 7.33457 7.34617 7.35027 7.36292 7.37237 7.39749 7.41733 7.43295 7.43681 7.44637 7.46709 7.48430 7.48507 7.49605 7.51910 7.53143 7.54314 7.56300 7.60191 7.60892 7.62824 7.63347 7.63804 7.65985 7.67930 7.68178 7.69374 7.69825 7.73875 7.74980 7.78892 7.81077 7.82074 7.84228 7.84703 7.89725 7.91072 7.91377 7.92708 7.95449 7.96770 7.97772 7.98082 8.00332 8.01475 8.01869 8.03732 8.07525 8.11827 8.14459 8.15036 8.15761 8.16979 8.21186 8.25315 8.29567 8.31634 8.32780 8.34829 8.37861 8.38280 8.38350 8.43032 8.45726 8.48910 8.50865 8.67874 8.68523 8.70257 8.74934 8.75588 8.94352 9.39837 10.14352 10.20805 10.39927 10.47993 10.50745 10.58610 10.65298 10.80388 10.82057 10.85111 10.96677 11.05705 11.19089 11.36239 11.48368 12.21783 14.46161 14.49554 14.66682 14.84084 15.10504 24.07849 24.29781 24.32061 24.39154 24.39645 24.44636 24.47054 24.47826 24.52875 24.60868 24.96098 24.98735 25.13947 25.27428 25.35723 25.40950 25.43080 25.78407 26.26193 27.05528 28.53253 36.11339 36.17303 36.24475 50.43787 216.17566 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.368397 -0.899593 -0.641665 -0.428142 -0.846987 -0.415799 0.987703 -0.459495 -0.463875 -0.442558 -0.463337 -0.348529 0.309452 -0.689246 -0.165539 0.143972 0.329146 0.655131 0.960656 0.070799 -0.137738 -0.086258 -0.640727 0.166317 0.152367 0.165706 0.161642 0.150877 0.157934 0.150617 0.162143 0.157594 0.150571 0.151039 0.150491 0.229761 0.183649 0.172525 0.273813 0.163041 0.146539 0.161208 0.161183 0.175449 0.153080 0.174010 0.169467 -0.00000 0.6545 0.0360 -3.8233 3.8791 -137.2048 -138.0595 -145.6130 0.7755 3.4475 8.0378 3.0876 2.2329 -5.3206 0.7755 3.4475 8.0378 51.0225 -17.2083 -13.5156 -29.7464 -1.2004 -2.1439 -20.9310 -11.1245 -16.2465 21.1388 -12449.1263 -2452.7281 -1016.8029 -59.3319 145.7038 -7.4705 8.1665 -5.0633 -6.8819 -2277.4069 -2333.9721 -576.1466 -28.3158 -49.6463 33.7602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-02T00:00:00.000 0 Single Point Tebufenpyrad CONF147water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4720876 RMSD=5.321e-09 Dipole=0.2955969,0.2153364,1.4817036 Quadrupole=2.1911843,3.222337,-5.4135213,-0.8313011,-2.8290387,4.8486923 PG=C01 [X(C18H24Cl1N3O1)] 0 -1.8831140268 -1.3455554486 1.6811809517 0 -0.9675113134 1.9336336265 -1.3700119814 0 -0.6995071484 1.6592406702 0.8705324723 0 -3.6563465578 0.8383153276 -1.011617973 0 -4.6153302604 -0.0885789927 -0.823471402 0 5.2918696237 -0.9175574824 -0.6304321762 0 4.0425244264 -0.1175357231 -0.2312012575 0 4.9860775269 -2.4080510126 -0.8520045381 0 6.3515332824 -0.8011799579 0.4876008618 0 5.8714817877 -0.3422598994 -1.9417411864 0 4.1422548946 1.2650026261 0.0059945304 0 2.7781009242 -0.6952730333 -0.0872130213 0 1.7739806122 1.433015278 0.5098235446 0 3.0351213383 2.0242034359 0.3654835688 0 1.6621289963 0.0654729061 0.277978182 0 0.6043963585 2.3072028607 0.9304850881 0 -2.5723279058 0.6207245488 -0.2173383882 0 -4.1554017761 -0.9402681484 0.0994531054 0 -1.3492649722 1.4584120084 -0.2909052255 0 -2.8773095153 -0.5258575789 0.5119097091 0 -4.9234295726 -2.145737395 0.5357537233 0 -3.8737818699 1.9210161989 -1.9680990755 0 -4.4272652397 -3.4335889519 -0.1409985052 0 4.2603362214 -2.5575657306 -1.656414656 0 5.9056252004 -2.9295698428 -1.1316682703 0 4.5968746394 -2.8812284595 0.0539015715 0 6.6462259155 0.2372552988 0.6577234776 0 5.9680678857 -1.2049582487 1.4294869221 0 7.2490423329 -1.3651598791 0.214996652 0 5.1404691108 -0.4118352165 -2.752858884 0 6.1578484391 0.7064304567 -1.8309526735 0 6.7629688599 -0.9045749929 -2.2366400741 0 5.1007358542 1.7612028185 -0.0950462442 0 2.6359620058 -1.7543248917 -0.2582849449 0 3.1491532707 3.090631492 0.5357874865 0 0.7023509441 -0.4280042075 0.3771125178 0 0.7461885219 2.6394545774 1.960514433 0 0.5766461218 3.2026724571 0.3069236397 0 -1.0508904246 1.2226140743 1.710584094 0 -4.837747655 -2.2466323739 1.621892861 0 -5.9800879725 -1.9868618518 0.3081615227 0 -3.3651977955 1.7076543199 -2.908391128 0 -4.9457841897 1.9959855126 -2.1369358012 0 -3.5016657647 2.8574396792 -1.557372499 0 -5.0029983212 -4.2948110825 0.2082092852 0 -3.3732911543 -3.616279678 0.0848465368 0 -4.5349557829 -3.3669020393 -1.2269946547