Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cyhalothrin CONF1 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0583,-.1548,-2.1678;5.0009,-.7014,-1.3079;4.5861,-.3028,.7686;4.2211,1.2032,-.7252;-2.0302,-1.7487,-.0927;-2.1991,-1.4366,2.1111;-1.5042,3.2277,-.2053;-4.0674,-2.1114,-2.6563;.4724,-3.3786,.6076;.8177,-2.0331,.0298;-.1148,-2.1294,1.2278;-.3687,-4.3073,-.2359;1.4751,-4.1208,1.4586;2.137,-1.4257,.2121;-1.5367,-1.7429,1.154;2.7513,-.6314,-.6588;-3.3673,-1.3195,-.2676;4.1408,-.105,-.4727;-3.5196,.184,-.1554;-3.7416,-1.7735,-1.6086;-2.4154,1.0082,-.2983;-4.776,.7213,.0946;-2.5652,2.3764,-.1153;-4.9183,2.095,.2104;-3.8134,2.9293,.1256;-.3067,2.9082,.3758;.8249,3.4642,-.2055;-.2005,2.1229,1.5187;2.0688,3.2355,.3618;1.0548,1.8902,2.0647;2.1926,2.4423,1.4947;.3336,-1.8136,-.9139;.3142,-1.8616,2.1866;-.9748,-3.7968,-.9802;.2852,-4.9974,-.7719;-1.0321,-4.9062,.3911;2.0105,-3.4774,2.1555;.9662,-4.8834,2.0506;2.211,-4.6257,.8303;2.6633,-1.6493,1.1322;-4.0392,-1.8126,.4437;-1.4387,.6024,-.5306;-5.6366,.0731,.204;-5.8946,2.5215,.3988;-3.9167,3.9997,.2515;.7284,4.0761,-1.0938;-1.0749,1.6944,1.9914;2.9446,3.681,-.0911;1.1356,1.276,2.9525;3.1647,2.2623,1.9339; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500825/Gau-58878.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500825/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Cyhalothrin CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7276 1.3391 1.3334 1.3348 1.3408 1.4152 1.2036 1.3632 1.3689 1.1481 1.5045 1.5132 1.5104 1.51 1.5212 1.4638 1.083 1.4753 1.0841 1.0872 1.0914 1.0917 1.0892 1.0913 1.0914 1.3291 1.0833 1.4975 1.5153 1.4644 1.0958 1.3853 1.3892 1.3885 1.0829 1.3859 1.0829 1.3863 1.3871 1.0819 1.0827 1.3884 1.3908 1.3862 1.0829 1.3885 1.0824 1.3885 1.0819 1.3872 1.0826 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.4787 120.4718 117.5947 120.236 121.3547 115.6244 112.4732 122.0152 114.412 118.7322 115.1493 115.2931 124.7366 114.3805 122.3322 115.9923 111.161 113.8274 109.2344 110.7925 107.1407 108.1775 107.416 113.3708 109.8479 110.5329 107.1459 108.0687 107.6605 125.6565 117.2567 117.0844 122.5402 113.5854 123.8706 123.4907 112.569 123.8797 112.749 105.1107 111.2591 110.4748 109.6824 107.3517 107.4642 106.2489 111.2192 107.5406 111.9267 112.1369 120.1726 119.2057 120.6215 119.1238 121.2066 119.6591 119.4205 120.3584 120.2202 121.5101 117.5925 120.8679 120.6214 119.8584 119.4942 119.204 120.0275 120.7672 116.2218 123.1874 120.5314 119.6014 119.807 120.5909 119.1272 121.3842 119.4882 120.5417 119.1514 120.3067 120.882 119.0126 120.1029 119.3081 120.4243 120.2659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 1 1 -1 -2 181.3696 estimate D2E/DX2|estimate D2E/DX2 178.7026 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 2.7256 -176.5981 74.7907 -164.8042 -48.9217 -43.4495 138.509 152.8515 -29.9441 -140.639 6.1999 2.8623 149.7012 4.0808 146.881 -137.9835 4.8166 -23.7386 95.9519 -145.9116 46.9095 166.6 -75.2636 -169.9508 -50.2603 67.8761 41.3827 161.2124 -80.1275 -28.0206 91.809 -149.5308 -173.3999 -53.5703 65.0898 133.3925 -8.2276 -9.3235 -150.9436 147.824 -31.5895 -141.4112 39.1753 1.2531 -178.1604 -51.4102 129.2765 21.5394 -157.7739 164.7822 -14.5311 1.243 -175.7115 -179.3426 3.7029 -69.3673 170.4121 49.4485 107.8824 -12.3381 -133.3017 18.9061 -160.9592 -98.3714 81.7633 143.4863 -36.3789 -176.3295 2.4915 3.5338 -177.6452 179.4076 -0.2348 -0.4571 179.9005 178.0431 -3.9792 -0.7965 177.1813 -2.2588 179.6075 177.3841 -0.7496 179.378 -1.028 1.3233 -179.0827 1.8281 -177.7628 179.9686 0.3777 177.1476 -2.546 -0.1361 -179.8298 -177.7375 2.0277 -0.6493 179.1159 0.8145 -179.3514 -179.4943 0.3398 0.7742 -179.7996 -178.9955 0.4307 -0.6921 179.7962 179.4757 -0.036 -0.1102 179.4023 -179.5301 -0.0177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 835 A 804 A 1285 835 3378.1104610351 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.01D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.13D-07 NBFU= 801 Berny optimization. local minimum Step number 29 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00185 0.00237 0.00532 0.00717 0.00865 0.01230 0.01556 0.01773 0.01905 0.02013 0.02028 0.02089 0.02096 0.02212 0.02222 0.02240 0.02246 0.02247 0.02253 0.02256 0.02259 0.02263 0.02265 0.02268 0.02272 0.02295 0.02412 0.02425 0.02584 0.02857 0.03056 0.03288 0.04241 0.04516 0.04998 0.05513 0.05541 0.05900 0.05919 0.06497 0.06834 0.07912 0.08149 0.09294 0.10054 0.10524 0.10567 0.11321 0.11901 0.12940 0.13865 0.15632 0.15885 0.15952 0.15983 0.15997 0.15999 0.16000 0.16002 0.16006 0.16011 0.16027 0.16038 0.16045 0.16065 0.16136 0.16230 0.16597 0.17159 0.18847 0.20940 0.21921 0.22018 0.22148 0.22504 0.23271 0.23420 0.23646 0.23975 0.24447 0.24789 0.24946 0.25013 0.25110 0.25209 0.25501 0.26003 0.26721 0.27703 0.29331 0.30245 0.31226 0.31447 0.32284 0.32953 0.33916 0.34233 0.34624 0.34651 0.34665 0.34706 0.34930 0.35205 0.35383 0.35537 0.35623 0.35643 0.35656 0.35664 0.35670 0.35688 0.35700 0.35735 0.35772 0.35821 0.36067 0.36511 0.37176 0.39173 0.42498 0.42637 0.43238 0.43536 0.43940 0.46968 0.47473 0.47522 0.47661 0.47851 0.47929 0.48034 0.48524 0.51473 0.52851 0.54858 0.57010 0.57731 0.59570 0.61509 0.63348 1.04532 1.36519 2.74841 -4.43917053e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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0.00004 -0.00011 -0.00011 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 3.31605 2.57045 2.55000 2.55792 2.56597 2.72192 2.29088 2.60994 2.63310 2.17651 2.87622 2.88519 2.86568 2.86779 2.89647 2.76686 2.04464 2.79207 2.04651 2.05830 2.06772 2.06890 2.06210 2.06747 2.06828 2.51974 2.04752 2.83842 2.88142 2.77513 2.06679 2.62860 2.63568 2.63292 2.04310 2.63444 2.04909 2.63209 2.63260 2.04853 2.04756 2.62675 2.63502 2.63609 2.04793 2.63244 2.04762 2.63462 2.04736 2.63781 2.04951 2.04713 2.03761 2.07195 2.04400 2.09681 2.10449 2.02376 1.97509 2.11764 1.99433 2.08172 1.99864 2.02243 2.15124 2.00731 2.13308 2.04141 1.93904 1.96945 1.90707 1.92325 1.88648 1.89259 1.88272 1.97363 1.91227 1.92137 1.87991 1.88997 1.88419 2.20352 2.05211 2.02731 2.13915 1.97827 2.16577 2.16366 1.97254 2.14597 1.96226 1.83481 1.91604 1.94720 1.91518 1.88557 1.86342 1.85002 1.94803 1.86809 1.95570 1.97146 2.09005 2.08529 2.10781 2.07943 2.10766 2.09575 2.08145 2.09987 2.10184 2.12522 2.04705 2.11043 2.10643 2.09068 2.08578 2.07975 2.08373 2.11960 2.05342 2.11192 2.11690 2.07951 2.08366 2.11999 2.07709 2.09370 2.11235 2.10047 2.08578 2.09683 2.10201 2.08359 2.09759 2.09034 2.09668 2.09616 3.16473 3.12405 0.02707 -3.11357 1.35878 -2.80263 -0.77841 -0.53329 2.64129 2.26169 -0.92606 -2.45213 0.10665 0.05987 2.61865 0.08648 2.55349 -2.40455 0.06247 -0.51291 1.58623 -2.63124 0.70802 2.80716 -1.41032 -3.06750 -0.96836 1.09735 0.69097 2.78813 -1.42551 -0.51865 1.57851 -2.63513 -3.05722 -0.96006 1.10949 2.37620 -0.11849 -0.13115 -2.62585 2.42615 -0.69070 -2.62293 0.54341 -0.12388 3.04246 -1.00819 2.13438 0.25726 -2.88336 2.78528 -0.35534 0.03470 -3.05507 -3.13132 0.06209 -1.14252 3.05172 0.94011 1.95238 -0.13657 -2.24818 0.29468 -2.83789 -1.76170 1.38892 2.43236 -0.70021 -3.09531 0.01785 0.03714 -3.13289 3.13258 -0.00033 0.00010 -3.13280 3.12705 -0.04870 0.01370 3.12113 -0.02679 3.14124 3.10610 -0.00906 3.13153 -0.02548 0.02262 -3.13439 0.01557 -3.11028 3.13079 0.00495 3.09840 -0.04978 0.00311 3.13811 -3.10302 0.04852 -0.00927 -3.14092 0.00516 3.13113 -3.12970 -0.00373 0.00725 -3.13735 3.13878 -0.00581 -0.00711 3.13064 -3.13298 0.00477 0.00082 -3.13693 -3.13775 0.00769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.001780 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.999280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7548 1.3602 1.3494 1.3536 1.3578 1.4404 1.2123 1.3811 1.3934 1.1518 1.522 1.5268 1.5165 1.5176 1.5327 1.4642 1.082 1.4775 1.083 1.0892 1.0942 1.0948 1.0912 1.0941 1.0945 1.3334 1.0835 1.502 1.5248 1.4685 1.0937 1.391 1.3947 1.3933 1.0812 1.3941 1.0843 1.3929 1.3931 1.084 1.0835 1.39 1.3944 1.395 1.0837 1.393 1.0836 1.3942 1.0834 1.3959 1.0846 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 116.7458 118.7139 117.1111 120.1397 120.5745 115.9575 113.1634 121.3298 114.2702 119.2713 114.515 115.8762 123.2522 115.0114 122.2187 116.9657 111.0991 112.8409 109.2663 110.1938 108.0876 108.438 107.8725 113.0802 109.5642 110.0847 107.7117 108.2883 107.9572 126.2506 117.5784 116.157 122.5636 113.3484 124.088 123.9703 113.017 122.9544 112.4298 105.1271 109.7801 111.5666 109.7315 108.0352 106.7648 105.9973 111.6131 107.0336 112.0537 112.9583 119.7524 119.4753 120.7702 119.1415 120.7588 120.0796 119.2575 120.314 120.4266 121.7706 117.2843 120.9178 120.6891 119.7872 119.5065 119.162 119.3879 121.444 117.6551 120.9999 121.2908 119.1462 119.385 121.4677 119.008 119.9588 121.0307 120.3476 119.5066 120.1398 120.4359 119.3811 120.1828 119.7687 120.1304 120.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 1 -1 181.3321 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 1.5535 -178.3942 77.8533 -160.5776 -44.5986 -30.5167 151.3692 129.5382 -53.1052 -140.502 6.1066 3.4231 150.0317 4.9585 146.3033 -137.7672 3.5776 -29.3761 90.8954 -150.7477 40.5767 160.8483 -80.7949 -175.7423 -55.4708 62.8861 39.608 159.7667 -81.6571 -29.7009 90.4578 -150.9661 -175.1492 -54.9905 63.5856 136.1549 -6.7874 -7.5036 -150.4458 139.047 -39.5348 -150.2448 31.1734 -7.0615 174.3566 -57.7799 122.2734 14.7223 -165.2245 159.5737 -20.373 1.9888 -175.0408 -179.4116 3.5588 -65.4708 174.8426 53.8544 111.8529 -7.8336 -128.8218 16.8716 -162.6103 -100.9503 79.5679 139.351 -40.1309 -177.3474 1.0239 2.1276 -179.5011 179.484 -0.0172 0.0076 -179.4937 179.1617 -2.792 0.7791 178.8253 -1.5361 179.9782 177.9646 -0.5211 179.4294 -1.454 1.2982 -179.5851 0.8909 -178.207 179.3808 0.2829 177.5262 -2.8513 0.1777 179.8003 -177.7912 2.7788 -0.5312 -179.9612 0.2956 179.4018 -179.3188 -0.2126 0.4154 -179.7575 179.8391 -0.3338 -0.407 179.3728 -179.5075 0.2723 0.0466 -179.7333 -179.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0631865890 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0583,-.1548,-2.1678;5.0009,-.7014,-1.3079;4.5861,-.3028,.7686;4.2211,1.2032,-.7252;-2.0302,-1.7487,-.0927;-2.1991,-1.4366,2.1111;-1.5042,3.2277,-.2053;-4.0674,-2.1114,-2.6563;.4724,-3.3787,.6076;.8177,-2.0331,.0298;-.1149,-2.1294,1.2278;-.3687,-4.3074,-.2358;1.4751,-4.1208,1.4585;2.137,-1.4257,.2121;-1.5366,-1.7429,1.154;2.7513,-.6314,-.6588;-3.3673,-1.3195,-.2677;4.1408,-.105,-.4727;-3.5196,.184,-.1554;-3.7416,-1.7735,-1.6086;-2.4154,1.0082,-.2983;-4.7761,.7213,.0946;-2.5652,2.3764,-.1153;-4.9183,2.095,.2105;-3.8134,2.9293,.1256;-.3067,2.9082,.3758;.8249,3.4643,-.2055;-.2005,2.1229,1.5187;2.0688,3.2355,.3618;1.0548,1.8902,2.0647;2.1926,2.4422,1.4947;.3336,-1.8136,-.9139;.3142,-1.8616,2.1866;-.9748,-3.7968,-.9802;.2852,-4.9974,-.7718;-1.0321,-4.9061,.3911;2.0105,-3.4774,2.1555;.9662,-4.8834,2.0506;2.211,-4.6257,.8303;2.6633,-1.6492,1.1322;-4.0392,-1.8126,.4437;-1.4387,.6024,-.5306;-5.6366,.0731,.204;-5.8946,2.5215,.3988;-3.9167,3.9997,.2515;.7284,4.0761,-1.0938;-1.0749,1.6943,1.9914;2.9446,3.681,-.0911;1.1356,1.276,2.9525;3.1647,2.2623,1.9339; 0.000000 3.113936 0.000000 3.877343 2.154710 0.000000 2.933099 2.138895 2.152301 0.000000 4.854127 7.211735 6.826912 6.942042 0.000000 6.170688 8.004316 7.008970 7.498743 2.232125 0.000000 5.290069 7.679153 7.106644 6.094949 5.005355 5.253928 0.000000 6.449177 9.275796 9.480709 9.133223 3.294589 5.164699 6.409639 0.000000 4.539993 5.598615 5.138972 6.068143 3.067551 3.628830 6.943436 5.733164 0.000000 3.145906 4.589337 4.211930 4.756757 2.864641 3.713267 5.755218 5.575459 1.504527 0.000000 4.489094 5.885553 5.064187 5.806957 2.357317 2.367315 5.716880 5.541602 1.513244 1.521206 0.000000 5.183304 6.556288 6.449411 7.188304 3.054117 4.135132 7.620169 4.935730 1.510420 2.578807 2.636260 0.000000 5.405542 5.637138 4.973065 6.376049 4.507749 4.596724 8.102138 7.189516 1.510047 2.613798 2.558632 2.511033 0.000000 2.699114 3.322157 2.751065 3.483201 4.190767 4.733688 5.923384 6.869717 2.596453 1.463835 2.568616 3.844907 3.042300 0.000000 5.145893 7.062918 6.301579 6.735139 1.340783 1.203591 5.153160 4.589005 2.647713 2.625060 1.475258 3.141996 3.849374 3.805726 0.000000 1.727583 2.342435 2.347702 2.351675 4.942768 5.729409 5.762564 7.257784 3.787433 2.485501 3.744043 4.840038 4.276432 1.329133 4.786198 0.000000 5.865570 8.455230 8.084785 8.009828 1.415234 2.652710 4.914410 2.612100 4.444071 4.255844 3.670284 4.233234 5.854583 5.526226 2.356203 6.169577 0.000000 2.685654 1.339052 1.333421 1.334762 6.397389 6.974401 6.560834 8.727474 5.033964 3.874648 5.009996 6.168560 5.192497 2.495608 6.128757 1.497474 7.608456 0.000000 5.939508 8.643490 8.172628 7.828250 2.440783 3.083300 3.650793 3.438543 5.404626 4.874581 4.342468 5.486916 6.788380 5.892606 3.059262 6.343621 1.515267 7.672361 0.000000 6.047514 8.813121 8.784324 8.546709 2.286442 4.040917 5.655702 1.148053 5.024557 4.851721 4.617932 4.436392 6.490866 6.163951 3.534789 6.660660 1.464385 8.136746 2.448020 0.000000 4.986183 7.677427 7.202605 6.653088 2.791239 3.439312 2.401067 4.245127 5.329560 4.450845 4.179248 5.696282 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4243,.0566,2.2383;5.3021,.071,1.0292;4.6349,-.4582,-.972;4.2551,-1.7974,.6969;-1.6976,1.8336,.1202;-2.0696,1.6849,-2.099;-2.1999,-3.1653,.1602;-3.5225,2.6352,2.7712;.982,3.0941,-.8053;1.1385,1.7245,-.1601;.1718,1.9132,-1.3345;.3171,4.1764,.0231;2.0598,3.6281,-1.7306;2.351,.9265,-.352;-1.2927,1.7992,-1.1754;2.9802,.2115,.5812;-3.1105,1.6921,.3618;4.2818,-.4948,.3298;-3.5776,.2449,.251;-3.3236,2.2262,1.713;-2.6457,-.7868,.2981;-4.9362,-.0275,.0924;-3.08,-2.1012,.1398;-5.3571,-1.3519,-.0193;-4.4338,-2.3949,-.0058;-.8977,-2.9658,-.2939;.143,-3.3837,.5273;-.652,-2.4176,-1.5522;1.4575,-3.2467,.0811;.6654,-2.2792,-1.9832;1.7224,-2.6918,-1.1702;.6591,1.6303,.8053;.4899,1.5347,-2.298;-.4029,3.7796,.7376;1.0819,4.7253,.5808;-.1988,4.8883,-.6293;2.4788,2.8626,-2.3858;1.6415,4.4159,-2.3641;2.8758,4.0634,-1.1453;2.8009,.9268,-1.3376;-3.6704,2.3156,-.341;-1.5935,-.5759,.4291;-5.6554,.7828,.0484;-6.4111,-1.5734,-.1425;-4.7446,-3.4265,-.1205;-.0832,-3.8025,1.5009;-1.4797,-2.0982,-2.1743;2.2736,-3.5616,.7203;.8637,-1.8499,-2.9593;2.745,-2.5777,-1.509; 0.1864938 0.1069500 0.0827978 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= 822 822 822 822 822 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.34D-07 NBFU= 801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 6.58709101e-02 1.01009699e+00 -1.80815429e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005920817 0.003649209 -0.012670334 0.012514267 -0.008669861 -0.010017406 0.005531467 -0.002678735 0.013646373 0.002348551 0.016068301 -0.001589763 0.008700637 -0.005131448 -0.009578100 -0.009273378 0.003650198 0.013702289 -0.001170138 0.010790713 -0.006455104 -0.002385687 -0.002594130 -0.008200076 0.000513091 -0.007071019 -0.000397382 0.004983169 0.004646122 -0.008068264 -0.003820686 0.003442661 0.007771048 -0.002367901 -0.002055822 -0.003367381 0.002818735 -0.001654441 0.003184812 -0.000593727 -0.001900281 0.003888687 0.011606997 -0.002730804 -0.000151760 0.000481478 -0.001985645 0.004916688 -0.010899631 0.000435819 -0.002810081 -0.013063624 -0.002896289 0.000674543 -0.000474352 0.000218159 0.000403125 0.000399209 0.000090520 0.003736800 0.004396656 -0.002003703 -0.002258750 -0.004304735 -0.002565929 0.000877839 -0.006436155 -0.004302679 0.001128020 -0.004530224 0.001939122 0.001058973 -0.001809823 0.004835294 0.000138587 0.007111930 -0.002085085 0.002252451 0.001139493 0.003040627 -0.003768455 -0.003568585 -0.002308224 0.003660197 0.003895034 0.002446469 -0.001702624 0.000304495 -0.002473483 0.003929616 0.004392975 -0.000425418 0.002162997 -0.001133817 -0.000025346 0.001463770 -0.001476596 0.000415819 -0.000369229 -0.001214575 0.002489423 0.000188022 0.001761381 -0.001153143 -0.000635810 -0.001079534 -0.000828792 0.001794674 0.000730943 0.001242853 0.000721638 -0.001412259 -0.001318243 0.000818721 0.001196744 -0.000757708 -0.001627844 0.000981538 0.000804144 -0.000033140 0.002075963 0.000131413 0.000844858 -0.000530482 -0.000066097 0.001247488 -0.000656797 -0.001039176 0.000148382 -0.001400949 0.000517449 0.000345327 0.001351957 0.000781692 0.000083441 -0.001542688 0.000146833 -0.000594229 -0.000917951 0.000366669 -0.001147307 0.001417856 -0.000062205 -0.000755987 0.000018452 -0.000874848 0.001230596 0.001312093 -0.000490957 0.000179068 0.016068301 0.004448393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50232104350 -1928.50232349479 -0.000002451292 -1928.50232349270 0.000000002091 -1928.50232352258 -0.000000029874 -1928.50232352318 -0.000000000608 -1928.50232352318 0.000000000005 -1928.50232352342 -0.000000000238 -1928.50232352358 -0.000000000157 -1928.50232352314 0.000000000435 -1928.50232352 9 1.921699348850e+03 -1.121876430862e+04 4.022789461226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT294539.100S Wed Oct 9 23:26:15 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.059058 -0.070016 -0.124081 -0.079941 0.157195 -0.221983 -0.019326 -0.325011 0.343901 -0.244802 -0.215298 -0.525638 -0.515051 -0.657454 -0.438822 0.285437 0.590563 0.463626 0.899444 -0.456737 0.460719 -0.642078 -0.853831 -0.180267 -0.164949 -0.625870 -0.068867 0.189866 -0.305468 -0.101608 0.038880 0.202247 0.209642 0.162071 0.164424 0.169039 0.150511 0.170814 0.173862 0.190968 0.254769 0.199753 0.156613 0.167289 0.162572 0.157642 0.176951 0.161042 0.160014 0.158186 -0.00000 -101.57304 -24.73072 -24.72465 -24.72296 -19.19607 -19.17167 -19.13489 -14.33676 -10.44870 -10.32835 -10.29472 -10.25861 -10.24878 -10.24106 -10.23599 -10.21595 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0.84855 0.85185 0.85577 0.86349 0.87576 0.88041 0.88901 0.89578 0.90114 0.90642 0.91089 0.91226 0.92040 0.92583 0.93383 0.93538 0.93660 0.93963 0.94337 0.95141 0.95775 0.96463 0.96872 0.97631 0.97984 0.98836 0.99573 0.99984 1.00737 1.01302 1.02252 1.02952 1.03251 1.03980 1.04743 1.05211 1.05995 1.06224 1.06900 1.07458 1.07871 1.08576 1.09141 1.09681 1.09976 1.11548 1.11994 1.12788 1.13448 1.13976 1.14625 1.15739 1.16199 1.16540 1.17766 1.19476 1.19782 1.20668 1.21435 1.23566 1.25772 1.26275 1.27572 1.28610 1.29398 1.30860 1.31413 1.31608 1.32180 1.33478 1.34417 1.35452 1.35895 1.36572 1.37901 1.38335 1.39306 1.39445 1.40910 1.41535 1.42347 1.42926 1.43488 1.43946 1.44776 1.45429 1.46580 1.47271 1.47452 1.48638 1.48926 1.49588 1.50360 1.50396 1.51123 1.51929 1.51984 1.52515 1.52729 1.53565 1.53950 1.54104 1.54760 1.55459 1.55699 1.56501 1.57172 1.57630 1.58020 1.58820 1.58840 1.59644 1.60327 1.61284 1.62298 1.62716 1.63205 1.63538 1.63751 1.66142 1.66604 1.66947 1.67191 1.67788 1.68234 1.68390 1.69614 1.69897 1.70430 1.71597 1.72182 1.72315 1.72715 1.73531 1.74148 1.74427 1.75468 1.76433 1.76882 1.78129 1.78329 1.79336 1.80431 1.80695 1.81902 1.82413 1.82635 1.83346 1.84660 1.85105 1.85300 1.86471 1.87130 1.88516 1.89023 1.90483 1.90986 1.91874 1.92319 1.92794 1.93595 1.93816 1.94939 1.95134 1.95652 1.96465 1.97489 1.98272 1.98656 1.99040 1.99940 2.00208 2.00633 2.01292 2.01847 2.02253 2.02790 2.03683 2.04318 2.05456 2.05569 2.06851 2.08112 2.08214 2.09021 2.09232 2.09722 2.10345 2.11167 2.11691 2.12083 2.12736 2.14288 2.15122 2.17612 2.19079 2.19837 2.21298 2.22227 2.23546 2.24697 2.24896 2.26551 2.27991 2.29969 2.31973 2.33004 2.33717 2.34186 2.34728 2.35813 2.38900 2.39590 2.41052 2.41839 2.42558 2.43722 2.45623 2.45812 2.46541 2.48246 2.49273 2.49827 2.50459 2.51312 2.51979 2.52936 2.54354 2.56402 2.57627 2.60361 2.62025 2.62078 2.62841 2.63888 2.64389 2.65160 2.66012 2.66878 2.67139 2.68381 2.69547 2.71681 2.72125 2.72704 2.73150 2.73618 2.73932 2.74958 2.75763 2.76404 2.76817 2.77463 2.77980 2.78569 2.80051 2.80503 2.81012 2.82276 2.82602 2.82943 2.83605 2.84017 2.84736 2.85168 2.86086 2.87083 2.88049 2.88904 2.89683 2.89915 2.90595 2.90783 2.92071 2.92999 2.93984 2.94696 2.95238 2.96180 2.96711 2.97723 2.99094 2.99174 3.00950 3.01817 3.02052 3.03353 3.04608 3.06621 3.08709 3.09052 3.10700 3.10833 3.11887 3.12086 3.14419 3.14985 3.16377 3.16985 3.17836 3.18431 3.20606 3.22226 3.23356 3.24052 3.26331 3.28731 3.28975 3.32847 3.35647 3.36415 3.36837 3.38378 3.41327 3.42859 3.45673 3.46609 3.53079 3.54125 3.55045 3.56486 3.57482 3.59700 3.62215 3.65420 3.65666 3.68428 3.70179 3.70972 3.71369 3.73254 3.73623 3.74300 3.75632 3.76470 3.77350 3.78638 3.80360 3.82721 3.83692 3.84752 3.89019 3.89994 3.91697 3.92311 3.98037 3.99644 4.00514 4.01914 4.02667 4.04285 4.07791 4.10378 4.10467 4.14758 4.15398 4.16194 4.16731 4.17447 4.18534 4.18909 4.24076 4.24754 4.31404 4.32602 4.54035 4.55658 4.62997 4.69118 4.84303 4.85416 4.91765 4.93040 5.12434 5.14948 5.16033 5.25089 5.43087 5.44587 5.66777 5.88086 5.90081 6.31831 6.36376 6.37631 6.38790 6.40698 6.42360 6.49426 6.72396 6.75784 9.84904 23.48449 23.60149 23.63258 23.66101 23.77095 23.79538 23.87199 23.89647 23.94966 23.96290 23.96687 23.97036 23.98892 23.99458 24.02563 24.07197 24.07993 24.09253 24.10134 24.18339 24.19723 24.20246 24.35451 26.02010 26.24822 26.77215 35.88096 49.93270 49.98514 50.02539 66.74818 66.76136 66.81777 215.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.047149 -0.085426 -0.128427 -0.079140 0.156068 -0.220561 -0.011067 -0.319285 0.259902 -0.235250 -0.151706 -0.512548 -0.512874 -0.412482 -0.424934 0.252633 0.637327 0.305201 0.912479 -0.491147 0.934339 -0.483503 -1.167633 -0.233369 -0.527566 -0.435330 -0.171955 0.197550 -0.212534 -0.340312 0.167249 0.210150 0.205939 0.158763 0.166416 0.168628 0.150896 0.172797 0.173447 0.198137 0.254849 0.201370 0.158007 0.169339 0.164914 0.162189 0.174790 0.166676 0.165321 0.158826 -0.00000 1.05156527e-01 9.70986511e-01 -1.89084759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2673 2.4680 -4.8061 5.4093 -191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946 2.2638 7.6542 -9.9179 12.6546 1.2852 -12.3946 -88.7927 55.2254 -35.3249 62.4045 -26.2942 -70.3731 110.4706 -48.9284 -23.3038 16.9078 -9376.0537 -5663.4871 -1983.6280 164.5552 168.7515 54.9431 -236.7600 160.7429 -139.2349 -2510.7766 -2221.1651 -1359.7125 -122.4461 139.8273 148.7233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1928.5023235 3.188E-9 6.801E-6 -1.1810865,9.631717,-8.4506305,-8.3300971,-3.0901528,-7.5771908 C01 [X(C23H19Cl1F3N1O3)] -0.0078531 -1.1083815 1.816757 -0.000002061 -0.000011281 0.000001440 -0.000014479 0.000004490 0.000008237 0.000000281 -0.000002179 -0.000001731 -0.000001407 0.000005418 -0.000010942 -0.000011069 -0.000003913 -0.000005367 0.000003123 0.000006062 -0.000003549 0.000010129 0.000008719 -0.000010365 -0.000003574 -0.000004784 0.000002786 -0.000015265 -0.000007561 -0.000012275 0.000010172 0.000010011 0.000006855 0.000001309 -0.000008959 0.000004293 0.000004161 0.000000514 0.000014173 0.000000422 0.000005317 0.000009004 -0.000002864 0.000002734 -0.000007232 -0.000003469 0.000007467 0.000020108 -0.000005668 -0.000005151 -0.000002447 0.000013050 -0.000003926 0.000006180 0.000021723 -0.000030229 -0.000009227 0.000003435 0.000002880 0.000001230 0.000003712 0.000000048 0.000009617 -0.000004143 -0.000006595 -0.000003720 -0.000005846 0.000011970 0.000001733 -0.000009624 0.000002235 0.000001766 -0.000000526 -0.000007766 -0.000004534 0.000016848 0.000006654 -0.000007097 -0.000002454 -0.000002415 -0.000009345 -0.000004458 -0.000001145 -0.000005965 0.000007612 0.000002618 -0.000003553 0.000002222 -0.000001420 -0.000005593 -0.000003122 0.000003736 -0.000003482 0.000005908 0.000001589 -0.000006714 -0.000005377 0.000000415 0.000003053 0.000000692 0.000001868 0.000002703 -0.000002643 -0.000002514 0.000005552 -0.000003623 -0.000004362 0.000009244 -0.000004014 0.000000065 0.000009782 -0.000000672 0.000001457 0.000004790 -0.000002142 0.000001385 0.000010502 -0.000002781 -0.000001022 0.000007557 -0.000002760 0.000002539 0.000005283 -0.000002752 0.000001174 0.000005896 -0.000000633 -0.000000001 -0.000001227 0.000000107 0.000003182 0.000002823 0.000002584 0.000004316 -0.000001587 0.000001155 0.000002334 -0.000005579 0.000002826 -0.000003393 -0.000009639 0.000002061 0.000003627 -0.000003451 0.000001557 -0.000003751 -0.000008901 0.000002141 0.000005151 -0.000004622 0.000000196 0.000002394 -0.000006467 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2302;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; Gaussian 16 GINC-CIBELES19 APULGAR Optimization Cyhalothrin CONF1 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2301;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; Optimization Cyhalothrin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7548 1.3602 1.3494 1.3536 1.3578 1.4404 1.2123 1.3811 1.3934 1.1518 1.522 1.5268 1.5165 1.5176 1.5327 1.4642 1.082 1.4775 1.083 1.0892 1.0942 1.0948 1.0912 1.0941 1.0945 1.3334 1.0835 1.502 1.5248 1.4685 1.0937 1.391 1.3947 1.3933 1.0812 1.3941 1.0843 1.3929 1.3931 1.084 1.0835 1.39 1.3944 1.395 1.0837 1.393 1.0836 1.3942 1.0834 1.3959 1.0846 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 116.7458 118.7139 117.1111 120.1397 120.5745 115.9575 113.1634 121.3298 114.2702 119.2713 114.515 115.8762 123.2522 115.0114 122.2187 116.9657 111.0991 112.8409 109.2663 110.1938 108.0876 108.438 107.8725 113.0802 109.5642 110.0847 107.7117 108.2883 107.9572 126.2506 117.5784 116.157 122.5636 113.3484 124.088 123.9703 113.017 122.9544 112.4298 105.1271 109.7801 111.5666 109.7315 108.0352 106.7648 105.9973 111.6131 107.0336 112.0537 112.9583 119.7524 119.4753 120.7702 119.1415 120.7588 120.0796 119.2575 120.314 120.4266 121.7706 117.2843 120.9178 120.6891 119.7872 119.5065 119.162 119.3879 121.444 117.6551 120.9999 121.2908 119.1462 119.385 121.4677 119.008 119.9588 121.0307 120.3476 119.5066 120.1398 120.4359 119.3811 120.1828 119.7687 120.1304 120.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 1 1 -1 -2 181.3321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9987 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 1.5535 -178.3942 77.8533 -160.5776 -44.5986 -30.5167 151.3692 129.5382 -53.1052 -140.502 6.1066 3.4231 150.0317 4.9585 146.3033 -137.7672 3.5776 -29.3761 90.8954 -150.7477 40.5767 160.8483 -80.7949 -175.7423 -55.4708 62.8861 39.608 159.7667 -81.6571 -29.7009 90.4578 -150.9661 -175.1492 -54.9905 63.5856 136.1549 -6.7874 -7.5036 -150.4458 139.047 -39.5348 -150.2448 31.1734 -7.0615 174.3566 -57.7799 122.2734 14.7223 -165.2245 159.5737 -20.373 1.9888 -175.0408 -179.4116 3.5588 -65.4708 174.8426 53.8544 111.8529 -7.8336 -128.8218 16.8716 -162.6103 -100.9503 79.5679 139.351 -40.1309 -177.3474 1.0239 2.1276 -179.5011 179.484 -0.0172 0.0076 -179.4937 179.1617 -2.792 0.7791 178.8253 -1.5361 179.9782 177.9646 -0.5211 179.4294 -1.454 1.2982 -179.5851 0.8909 -178.207 179.3808 0.2829 177.5262 -2.8513 0.1777 179.8003 -177.7912 2.7788 -0.5312 -179.9612 0.2956 179.4018 -179.3188 -0.2126 0.4154 -179.7575 179.8391 -0.3338 -0.407 179.3728 -179.5075 0.2723 0.0466 -179.7333 -179.7791 0.441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00163 0.00209 0.00236 0.00286 0.00458 0.00532 0.01223 0.01580 0.01607 0.01731 0.01762 0.01777 0.01805 0.01842 0.01895 0.01993 0.02027 0.02063 0.02141 0.02247 0.02276 0.02350 0.02425 0.02552 0.02588 0.02663 0.02743 0.02914 0.02963 0.02988 0.03027 0.03220 0.03478 0.03609 0.04398 0.04434 0.04564 0.04658 0.04686 0.06030 0.06073 0.06399 0.06884 0.07512 0.08104 0.08727 0.09805 0.10442 0.10682 0.10846 0.11018 0.11159 0.11409 0.11613 0.11865 0.11878 0.12033 0.12141 0.12176 0.12268 0.12361 0.12496 0.12596 0.12926 0.13904 0.14147 0.14813 0.15288 0.15539 0.16018 0.17123 0.17326 0.18150 0.18345 0.18654 0.18927 0.19279 0.19402 0.19408 0.19545 0.20205 0.20863 0.22328 0.22387 0.22808 0.23487 0.23811 0.24583 0.25729 0.25879 0.25993 0.26398 0.28806 0.29505 0.29727 0.29761 0.30500 0.31681 0.31786 0.32419 0.32682 0.32955 0.33073 0.33477 0.33561 0.33710 0.33813 0.34334 0.34771 0.35051 0.35484 0.35537 0.35579 0.35710 0.35769 0.35793 0.35891 0.35943 0.35986 0.36061 0.36137 0.36210 0.36746 0.36931 0.39583 0.40351 0.40770 0.42609 0.43168 0.43628 0.46189 0.46338 0.46588 0.46741 0.48966 0.50579 0.50828 0.51747 0.60958 0.63813 0.82448 1.25399 2.68309 Angle between quadratic step and forces= 82.03 degrees. 1 2 0.00104714 0.00000087 0.00000024 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31604 2.57050 2.55000 2.55787 2.56594 2.72194 2.29090 2.60990 2.63312 2.17651 2.87618 2.88521 2.86572 2.86778 2.89647 2.76689 2.04464 2.79207 2.04651 2.05830 2.06771 2.06890 2.06211 2.06746 2.06828 2.51974 2.04751 2.83841 2.88140 2.77514 2.06679 2.62862 2.63565 2.63291 2.04310 2.63445 2.04909 2.63213 2.63257 2.04853 2.04756 2.62674 2.63501 2.63609 2.04792 2.63244 2.04761 2.63461 2.04736 2.63781 2.04951 2.04713 2.03760 2.07195 2.04397 2.09683 2.10442 2.02384 1.97507 2.11761 1.99439 2.08168 1.99866 2.02242 2.15116 2.00733 2.13312 2.04144 1.93905 1.96944 1.90706 1.92324 1.88648 1.89260 1.88273 1.97362 1.91226 1.92134 1.87992 1.88999 1.88421 2.20349 2.05213 2.02732 2.13914 1.97830 2.16574 2.16369 1.97252 2.14596 1.96227 1.83481 1.91602 1.94720 1.91518 1.88557 1.86340 1.85000 1.94802 1.86809 1.95571 1.97149 2.09007 2.08524 2.10784 2.07941 2.10764 2.09579 2.08144 2.09988 2.10184 2.12530 2.04700 2.11041 2.10642 2.09068 2.08578 2.07977 2.08371 2.11960 2.05347 2.11185 2.11692 2.07949 2.08366 2.12001 2.07708 2.09368 2.11238 2.10046 2.08578 2.09683 2.10200 2.08359 2.09759 2.09036 2.09667 2.09615 3.16484 3.12412 0.02711 -3.11357 1.35880 -2.80261 -0.77839 -0.53262 2.64189 2.26087 -0.92686 -2.45222 0.10658 0.05974 2.61855 0.08654 2.55347 -2.40449 0.06244 -0.51271 1.58642 -2.63104 0.70820 2.80733 -1.41014 -3.06728 -0.96815 1.09757 0.69129 2.78846 -1.42519 -0.51838 1.57879 -2.63486 -3.05693 -0.95977 1.10978 2.37635 -0.11846 -0.13096 -2.62578 2.42683 -0.69001 -2.62227 0.54408 -0.12325 3.04310 -1.00845 2.13407 0.25695 -2.88371 2.78509 -0.35558 0.03471 -3.05504 -3.13132 0.06211 -1.14268 3.05158 0.93994 1.95220 -0.13672 -2.24836 0.29446 -2.83808 -1.76192 1.38872 2.43213 -0.70042 -3.09530 0.01787 0.03713 -3.13289 3.13259 -0.00030 0.00013 -3.13276 3.12696 -0.04873 0.01360 3.12109 -0.02681 3.14121 3.10607 -0.00910 3.13163 -0.02538 0.02266 -3.13435 0.01555 -3.11030 3.13079 0.00494 3.09842 -0.04976 0.00310 3.13811 -3.10304 0.04850 -0.00927 -3.14092 0.00516 3.13115 -3.12970 -0.00371 0.00725 -3.13736 3.13878 -0.00583 -0.00710 3.13065 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-0.00005 0.00006 -0.00003 0.00000 0.00002 0.00005 -0.00004 0.00003 -0.00005 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00006 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00000 0.00017 0.00010 0.00011 -0.00074 -0.00063 0.00079 0.00071 0.00018 0.00010 0.00019 0.00011 -0.00025 -0.00002 -0.00022 0.00001 0.00035 0.00038 0.00035 0.00042 0.00045 0.00042 0.00036 0.00039 0.00035 -0.00010 -0.00009 -0.00010 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 -0.00026 0.00001 -0.00035 -0.00008 -0.00187 -0.00184 -0.00185 -0.00181 -0.00177 -0.00173 0.00119 0.00121 0.00126 0.00128 0.00098 0.00100 0.00003 0.00001 -0.00000 -0.00003 0.00018 0.00013 0.00017 0.00020 0.00015 0.00019 0.00004 -0.00009 0.00009 -0.00004 0.00011 -0.00002 -0.00018 -0.00014 -0.00004 -0.00001 0.00014 0.00013 0.00001 -0.00000 0.00016 0.00005 0.00012 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00012 -0.00013 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00010 -0.00008 -0.00001 0.00001 0.00010 0.00008 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00001 0.00006 0.00003 -0.00006 -0.00001 0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00000 -0.00005 0.00003 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00004 0.00001 0.00011 -0.00008 0.00012 -0.00012 -0.00002 0.00001 -0.00007 0.00007 -0.00002 0.00001 0.00019 -0.00003 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-0.00177 -0.00173 0.00119 0.00121 0.00126 0.00128 0.00098 0.00100 0.00003 0.00001 -0.00000 -0.00003 0.00018 0.00013 0.00017 0.00020 0.00015 0.00019 0.00004 -0.00009 0.00009 -0.00004 0.00011 -0.00002 -0.00018 -0.00014 -0.00004 -0.00001 0.00014 0.00013 0.00001 -0.00000 0.00016 0.00005 0.00012 0.00001 0.00003 0.00002 0.00004 0.00003 -0.00012 -0.00013 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00010 -0.00008 -0.00001 0.00001 0.00010 0.00008 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 3.31604 2.57041 2.55000 2.55793 2.56597 2.72187 2.29088 2.60993 2.63309 2.17651 2.87622 2.88521 2.86568 2.86781 2.89646 2.76689 2.04464 2.79206 2.04651 2.05830 2.06771 2.06891 2.06210 2.06747 2.06828 2.51973 2.04752 2.83843 2.88143 2.77514 2.06680 2.62860 2.63568 2.63293 2.04310 2.63442 2.04909 2.63208 2.63260 2.04853 2.04756 2.62674 2.63502 2.63609 2.04792 2.63243 2.04761 2.63461 2.04736 2.63781 2.04951 2.04713 2.03763 2.07196 2.04408 2.09676 2.10455 2.02372 1.97506 2.11762 1.99432 2.08174 1.99864 2.02244 2.15135 2.00730 2.13303 2.04137 1.93903 1.96948 1.90705 1.92324 1.88649 1.89259 1.88271 1.97364 1.91226 1.92134 1.87993 1.88998 1.88420 2.20344 2.05213 2.02737 2.13913 1.97825 2.16581 2.16366 1.97252 2.14598 1.96232 1.83478 1.91605 1.94715 1.91518 1.88558 1.86342 1.85001 1.94804 1.86809 1.95571 1.97143 2.09008 2.08525 2.10782 2.07942 2.10766 2.09576 2.08144 2.09987 2.10184 2.12526 2.04702 2.11043 2.10643 2.09069 2.08577 2.07975 2.08374 2.11959 2.05341 2.11192 2.11691 2.07950 2.08367 2.11999 2.07709 2.09370 2.11236 2.10047 2.08578 2.09683 2.10201 2.08358 2.09759 2.09034 2.09668 2.09616 3.16482 3.12411 0.02708 -3.11357 1.35896 -2.80251 -0.77828 -0.53335 2.64126 2.26166 -0.92615 -2.45205 0.10668 0.05994 2.61866 0.08629 2.55345 -2.40471 0.06245 -0.51236 1.58680 -2.63070 0.70862 2.80778 -1.40972 -3.06692 -0.96776 1.09792 0.69119 2.78837 -1.42529 -0.51839 1.57879 -2.63487 -3.05697 -0.95979 1.10974 2.37609 -0.11845 -0.13132 -2.62585 2.42495 -0.69185 -2.62411 0.54227 -0.12501 3.04137 -1.00726 2.13529 0.25821 -2.88243 2.78607 -0.35457 0.03474 -3.05503 -3.13133 0.06209 -1.14250 3.05171 0.94011 1.95240 -0.13658 -2.24817 0.29450 -2.83817 -1.76182 1.38868 2.43225 -0.70043 -3.09547 0.01773 0.03709 -3.13289 3.13273 -0.00017 0.00014 -3.13276 3.12712 -0.04868 0.01372 3.12110 -0.02678 3.14123 3.10611 -0.00907 3.13151 -0.02550 0.02265 -3.13437 0.01552 -3.11032 3.13077 0.00493 3.09832 -0.04984 0.00309 3.13811 -3.10294 0.04858 -0.00926 -3.14093 0.00516 3.13115 -3.12972 -0.00374 0.00725 -3.13737 3.13881 -0.00581 -0.00709 3.13066 -3.13298 0.00477 0.00080 -3.13695 -3.13774 0.00770 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.003590 0.001047 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.330287e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3345.8333143213 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0630248049 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.121459 0.000000 3.931685 2.174869 0.000000 3.027298 2.167315 2.173275 0.000000 4.963323 7.275176 6.822458 6.996471 0.000000 6.454410 8.168957 7.128363 7.742410 2.255069 0.000000 6.006880 8.216325 7.438075 6.620127 5.024185 5.352073 0.000000 6.503742 9.353253 9.493420 9.189203 3.316742 5.170378 6.497105 0.000000 4.535455 5.582770 5.098065 6.074191 3.102511 3.601658 7.087739 5.769966 0.000000 3.191837 4.635100 4.201048 4.780307 2.851941 3.748695 5.929338 5.580895 1.522008 0.000000 4.613675 5.941422 5.066994 5.879460 2.370007 2.379164 5.800807 5.570075 1.526785 1.532747 0.000000 5.130367 6.535797 6.411968 7.186613 3.091430 4.050564 7.762320 4.966866 1.516471 2.592268 2.643138 0.000000 5.351722 5.548121 4.889192 6.336198 4.556704 4.578612 8.238287 7.239769 1.517564 2.634199 2.581160 2.532425 0.000000 2.733482 3.368747 2.741960 3.485029 4.175722 4.813406 6.141326 6.868184 2.603419 1.464178 2.586064 3.852123 3.046899 0.000000 5.339209 7.165081 6.346207 6.871634 1.357837 1.212290 5.220465 4.609404 2.643471 2.635738 1.477501 3.111034 3.859029 3.836180 0.000000 1.754771 2.368854 2.366224 2.382075 4.972466 5.903793 6.197868 7.277103 3.771496 2.496122 3.801661 4.808721 4.226603 1.333389 4.885121 0.000000 6.068850 8.593299 8.148278 8.157231 1.440386 2.671868 4.946087 2.620027 4.480649 4.281004 3.701283 4.246721 5.904068 5.560884 2.383021 6.271929 0.000000 2.719640 1.360248 1.349403 1.353568 6.420114 7.140726 7.012279 8.755811 5.005680 3.878873 5.045803 6.134545 5.116681 2.492572 6.213142 1.502024 7.709023 0.000000 6.325215 8.915402 8.332810 8.106817 2.464877 3.141676 3.679033 3.473935 5.479399 4.959791 4.399413 5.538704 6.866810 5.998044 3.109905 6.566213 1.524774 7.894484 0.000000 6.166234 8.917136 8.817837 8.640504 2.309832 4.049347 5.722054 1.151757 5.062979 4.865230 4.647931 4.462507 6.542579 6.176954 3.556699 6.714059 1.468539 8.195066 2.475422 0.000000 5.493758 8.027316 7.397925 6.985813 2.792311 3.491018 2.423832 4.312186 5.425785 4.564715 4.230075 5.786782 6.763776 5.322166 3.269495 5.720847 2.522877 6.933717 1.391006 3.396989 0.000000 7.667484 10.281552 9.639805 9.379671 3.735433 3.994024 4.163838 4.032948 6.751005 6.327352 5.647501 6.728672 8.101322 7.362854 4.268476 7.935139 2.522501 9.232892 1.394724 3.210322 2.421822 0.000000 6.273573 8.704538 7.965957 7.362528 4.170576 4.513025 1.381099 5.436253 6.662130 5.702751 5.372411 7.138721 7.920890 6.237395 4.487498 6.501544 3.799846 7.537419 2.400761 4.610858 1.393275 2.783445 0.000000 8.223857 10.804734 10.077082 9.649146 4.853749 4.935068 3.645365 5.200898 7.782609 7.188642 6.554320 7.922116 9.096112 8.044693 5.271221 8.503888 3.802403 9.683212 2.406102 4.465254 2.787781 1.394094 2.402459 0.000000 7.620999 10.096453 9.323395 8.737679 5.038135 5.159012 2.368787 5.817585 7.752347 6.931314 6.444847 8.108834 9.023171 7.562074 5.368920 7.880689 4.311588 8.926560 2.787004 5.053847 2.423945 2.422113 1.392862 1.393095 0.000000 5.155835 7.029217 6.112140 5.375730 4.883111 5.124463 1.393390 6.903241 6.365263 5.114931 5.102025 7.251630 7.368154 5.070275 4.861935 5.089139 5.198230 5.772507 4.217402 6.071957 2.855477 5.009167 2.387065 4.750373 3.593361 0.000000 4.468531 6.229204 5.566354 4.410747 5.547402 6.122393 2.381513 7.395844 6.666455 5.249515 5.614636 7.578886 7.611664 4.922079 5.641251 4.580237 6.031286 5.051170 5.204391 6.700325 3.817527 6.103413 3.490424 5.888833 4.712597 1.390009 0.000000 5.472949 6.950343 5.668093 5.433478 4.686388 4.374758 2.426355 7.243056 5.797063 4.722328 4.413748 6.848387 6.628359 4.652043 4.281810 4.965504 5.157186 5.619688 4.347296 6.274035 3.171427 5.174125 2.976322 5.061981 4.085769 1.394385 2.426886 0.000000 4.062043 5.165906 4.356693 3.210341 5.980436 6.443124 3.659179 8.163008 6.420073 4.987279 5.502844 7.510402 7.134942 4.289746 5.882541 3.811574 6.733304 3.951104 6.129633 7.448176 4.789052 7.158452 4.680312 7.073888 5.953179 2.401413 1.394960 2.793760 0.000000 5.135282 6.008040 4.482812 4.505665 5.188773 4.817465 3.686344 8.018413 5.510013 4.424651 4.270925 6.769151 6.074887 3.972293 4.595745 4.258887 5.960529 4.648885 5.419032 7.062120 4.289004 6.384119 4.309017 6.402195 5.470391 2.401813 2.792042 1.393025 2.413426 0.000000 4.434387 5.028295 3.675694 3.271146 5.817225 5.864901 4.168760 8.451052 5.844415 4.567784 4.861770 7.111256 6.353579 3.762531 5.409267 3.616380 6.702388 3.691441 6.223631 7.613250 4.986531 7.282166 5.012850 7.296560 6.272356 2.776377 2.419680 2.420539 1.394175 1.395867 0.000000 2.765212 4.902974 4.829949 4.969108 2.462620 3.985436 5.620271 4.728649 2.200217 1.081974 2.212740 2.685381 3.519095 2.167318 2.785912 2.729650 3.796071 4.226838 4.491779 4.128060 4.125688 5.879128 5.324245 6.765201 6.541964 4.975501 5.048179 4.864352 4.994741 4.802132 4.869652 0.000000 5.148357 6.030762 4.786585 5.852292 3.274456 2.571599 5.947062 6.557994 2.214055 2.242213 1.082964 3.520749 2.677434 2.760567 2.123164 4.030179 4.479057 5.040123 4.970472 5.577595 4.686302 6.131690 5.648645 6.907434 6.703628 5.118251 5.682776 4.180991 5.427573 3.830960 4.544707 3.109421 0.000000 4.909841 6.810713 6.801585 7.266426 2.417461 3.900215 7.196750 3.895757 2.183664 2.721204 2.847308 1.089207 3.489983 4.112300 2.893596 4.919471 3.439429 6.354756 4.775919 3.448913 5.106355 5.954924 6.488991 7.172763 7.411104 6.841636 7.187136 6.611303 7.298009 6.727046 7.073515 2.398280 3.879597 0.000000 5.132887 6.298693 6.473312 7.254478 4.037259 5.133921 8.556150 5.510611 2.142880 3.091387 3.521994 1.094187 2.739107 4.112300 4.157469 4.896699 5.179214 6.127921 6.472534 5.190000 6.660172 7.684113 8.007257 8.874273 9.025722 7.989731 8.163345 7.653488 7.996463 7.470652 7.647771 3.131775 4.337919 1.767386 0.000000 6.200803 7.497804 7.215787 8.142122 3.484132 3.990181 8.335896 5.261807 2.155118 3.466704 3.079918 1.094815 2.811129 4.719524 3.322179 5.783057 4.435724 7.069178 5.809676 4.726284 6.249307 6.865067 7.599019 8.119092 8.447980 7.892199 8.359462 7.377820 8.332244 7.345288 7.838409 3.661771 3.808571 1.771807 1.769507 0.000000 5.409255 5.237058 4.204251 5.862965 4.978087 4.707163 8.044133 7.915969 2.189091 2.836542 2.707248 3.493118 1.091219 2.810949 4.101242 4.010361 6.337176 4.679521 7.105324 7.132611 6.839796 8.335328 7.868870 9.206765 9.005001 7.053202 7.277331 6.194946 6.667300 5.467118 5.735966 3.874745 2.393086 4.347519 3.771157 3.789239 0.000000 6.387387 6.617593 5.886866 7.403049 4.897865 4.615259 8.865752 7.497234 2.147533 3.514853 3.079539 2.740432 1.094055 4.089918 4.107185 5.305029 6.118037 6.192172 7.174577 6.787479 7.248105 8.309297 8.428160 9.367244 9.426383 8.076000 8.452173 7.253607 8.045359 6.776591 7.207658 4.332394 3.103463 3.768924 3.013488 2.572801 1.764688 0.000000 5.263807 5.153118 4.854808 6.296399 5.243048 5.569911 8.928637 7.636600 2.154456 3.075634 3.459908 2.815164 1.094488 3.277893 4.743813 4.222385 6.612894 4.992974 7.627412 7.069573 7.489673 8.904823 8.667493 9.918385 9.820291 8.023307 8.107121 7.390092 7.546726 6.768795 6.852936 3.826088 3.662703 3.791595 2.576008 3.224941 1.771501 1.770087 0.000000 3.699565 3.548279 2.327152 3.698028 4.814962 4.987596 6.633004 7.732193 2.879014 2.187853 2.808050 4.310506 2.828474 1.083497 4.188685 2.055640 6.198249 2.644696 6.608642 6.964547 5.939533 7.925862 6.777703 8.572284 8.071446 5.470075 5.396617 4.811808 4.608245 3.905881 3.779597 3.110416 2.575396 4.765421 4.589503 5.019285 2.224820 3.817232 3.143325 0.000000 6.993021 9.349935 8.779008 8.989296 2.082575 2.459877 5.696824 3.132040 4.739892 4.848441 3.988911 4.415313 6.040598 6.179564 2.572230 7.036231 1.093698 8.460823 2.155724 2.085020 3.329178 2.698257 4.481924 4.049582 4.783755 5.965136 6.912199 5.742887 7.577166 6.527562 7.405674 4.530789 4.663449 3.739359 5.407438 4.330529 6.503336 6.059693 6.823099 6.693276 0.000000 4.451536 6.951760 6.385131 5.980752 2.431385 3.424729 2.673040 4.417883 4.650283 3.619690 3.524412 5.137961 5.973568 4.292558 2.882014 4.643460 2.729375 5.876626 2.154546 3.534602 1.081160 3.404136 2.149442 3.868897 3.400796 2.591961 3.302881 2.864194 4.069783 3.717956 4.246142 3.175312 4.028890 4.525729 5.939907 5.737765 6.027470 6.571442 6.631424 4.968891 3.642440 0.000000 8.402713 11.024292 10.415014 10.261370 4.095574 4.275884 5.247884 3.923528 7.079989 6.861994 6.094781 6.869326 8.413383 8.017704 4.643723 8.670890 2.720585 10.022916 2.155854 3.208033 3.403545 1.084332 3.867555 2.156475 3.404883 6.066641 7.156156 6.151282 8.175073 7.311396 8.245596 6.415900 6.620862 6.086382 7.824176 6.862109 8.741670 8.500812 9.217872 8.570367 2.538003 4.300025 0.000000 9.294635 11.885931 11.133143 10.701514 5.821853 5.770026 4.512191 5.877566 8.768301 8.238481 7.543982 8.851891 10.066476 9.114177 6.216104 9.586799 4.670312 10.757505 3.389646 5.235673 3.871814 2.149451 3.384398 1.084034 2.145559 5.688468 6.832415 5.988923 8.047683 7.346008 8.274126 7.819813 7.869605 8.094876 9.815374 8.976798 10.185375 10.278673 10.909914 9.619818 4.761883 4.952923 2.481785 0.000000 8.312059 10.700029 9.874831 9.182447 6.083689 6.098909 2.573464 6.826433 8.705271 7.819559 7.359163 9.134860 9.932776 8.327715 6.351177 8.567446 5.394745 9.501242 3.870282 6.110176 3.398362 3.411044 2.143657 2.165545 1.083522 3.878260 4.930547 4.451670 6.208033 5.835635 6.592758 7.458467 7.533644 8.456623 10.044505 9.489955 9.841922 10.359495 10.734071 8.795927 5.845936 4.284653 4.310045 2.492319 0.000000 4.660860 6.650345 6.289700 4.846386 6.023102 6.856840 2.585368 7.408534 7.349529 5.899045 6.385379 8.124412 8.381406 5.632235 6.324955 5.132499 6.375930 5.600440 5.491278 6.847633 4.136147 6.307629 3.705161 6.010896 4.814456 2.141224 1.083714 3.400447 2.167638 3.875540 3.410078 5.527193 6.576174 7.627070 8.656007 8.948766 8.129850 9.244125 8.810789 6.224289 7.327480 3.720329 7.360985 6.907385 4.949692 0.000000 6.273440 7.807700 6.443888 6.420455 4.557562 3.829559 2.665911 7.143991 5.907136 5.052244 4.418594 6.886764 6.746497 5.210022 4.027790 5.728733 4.843320 6.483511 3.971571 6.100173 3.031903 4.623155 2.813631 4.498416 3.676549 2.151139 3.403578 1.083550 3.877236 2.161202 3.407946 5.230152 4.134351 6.647327 7.791815 7.269035 6.350163 7.225720 7.615415 5.307962 5.257606 3.017983 5.538729 5.359364 4.079509 4.285099 0.000000 3.926581 4.739461 4.250996 2.653168 6.725939 7.371387 4.525818 8.729341 6.949350 5.477804 6.213919 8.011867 7.598929 4.615096 6.712002 3.841221 7.531147 3.686507 6.996130 8.112502 5.663707 8.053919 5.579552 7.978585 6.846688 3.382458 2.146724 3.877148 1.083415 3.397017 2.152756 5.437801 6.185826 7.813874 8.373270 8.907000 7.138702 8.576302 7.872954 4.965801 8.426107 4.894243 9.066108 8.951054 7.069714 2.494356 4.960601 0.000000 5.751988 6.268745 4.484245 4.987209 5.441624 4.673220 4.565761 8.496652 5.394159 4.548366 4.156873 6.746076 5.740110 4.088884 4.598759 4.611290 6.274476 4.933333 5.866734 7.481873 4.904744 6.802396 5.021982 6.898522 6.089536 3.384065 3.876587 2.144581 3.398109 1.084553 2.155678 5.130890 3.468852 6.852895 7.470805 7.208407 5.014574 6.341894 6.504336 3.754066 6.690663 4.375102 7.646937 7.805958 6.480508 4.960044 2.483752 4.296154 0.000000 4.591775 4.471710 2.890025 2.784823 6.469173 6.457411 5.252003 9.207402 5.980990 4.786378 5.178781 7.338893 6.247389 3.711269 5.964235 3.493370 7.484503 3.175071 7.144213 8.383738 5.960967 8.250426 6.072659 8.328664 7.336752 3.859651 3.400996 3.401073 2.152557 2.153764 1.083294 5.235877 4.756066 7.441188 7.776006 8.073456 5.516964 7.131537 6.652291 3.509145 8.152695 5.156150 9.180720 9.311858 7.664422 4.307947 4.303574 2.481955 2.484440 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4243,.0566,2.2383;5.3021,.071,1.0292;4.6349,-.4582,-.972;4.2551,-1.7974,.6969;-1.6976,1.8336,.1202;-2.0696,1.6849,-2.099;-2.1999,-3.1653,.1602;-3.5225,2.6352,2.7712;.982,3.0941,-.8053;1.1385,1.7245,-.1601;.1718,1.9132,-1.3345;.3171,4.1764,.0231;2.0598,3.6281,-1.7306;2.351,.9265,-.352;-1.2927,1.7992,-1.1754;2.9802,.2115,.5812;-3.1105,1.6921,.3618;4.2818,-.4948,.3298;-3.5776,.2449,.251;-3.3236,2.2262,1.713;-2.6457,-.7868,.2981;-4.9362,-.0275,.0924;-3.08,-2.1012,.1398;-5.3571,-1.3519,-.0193;-4.4338,-2.3949,-.0058;-.8977,-2.9658,-.2939;.143,-3.3837,.5273;-.652,-2.4176,-1.5522;1.4575,-3.2467,.0811;.6654,-2.2792,-1.9832;1.7224,-2.6918,-1.1702;.6591,1.6303,.8053;.4899,1.5347,-2.298;-.4029,3.7796,.7376;1.0819,4.7253,.5808;-.1988,4.8883,-.6293;2.4788,2.8626,-2.3858;1.6415,4.4159,-2.3641;2.8758,4.0634,-1.1453;2.8009,.9268,-1.3376;-3.6704,2.3156,-.341;-1.5935,-.5759,.4291;-5.6554,.7828,.0484;-6.4111,-1.5734,-.1425;-4.7446,-3.4265,-.1205;-.0832,-3.8025,1.5009;-1.4797,-2.0982,-2.1743;2.2736,-3.5616,.7203;.8637,-1.8499,-2.9593;2.745,-2.5777,-1.509; 0.1864938 0.1069500 0.0827978 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.34D-07 NBFU= 801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50232352317 -1928.50232352321 -0.000000000044 -1928.50232352 2 1.921699348253e+03 -1.121876430624e+04 4.022789459438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 15468 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.41D+02 5.28D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 6.21D+01 1.09D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.70D+00 8.42D-02. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 8.79D-03 7.14D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 2.76D-05 3.37D-04. 144 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 4.52D-08 1.23D-05. 60 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 5.85D-11 4.91D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 7.88D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 957 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 457.908 -24.213 375.562 3.555 -19.327 357.510 489.298 -23.509 412.433 13.899 -26.349 432.223 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134737.900S 2024-10-10T04:09:31.000 -101.57304 -24.73072 -24.72465 -24.72296 -19.19607 -19.17167 -19.13489 -14.33676 -10.44870 -10.32835 -10.29472 -10.25861 -10.24878 -10.24106 -10.23599 -10.21595 -10.21501 -10.20817 -10.20662 -10.20591 -10.18656 -10.18566 -10.18297 -10.18190 -10.18090 -10.17978 -10.17941 -10.17826 -10.17472 -10.16559 -10.16295 -9.48763 -7.25237 -7.24230 -7.24208 -1.33272 -1.24704 -1.24028 -1.13771 -1.08900 -1.04915 -0.93707 -0.91284 -0.89504 -0.88024 -0.86218 -0.81769 -0.79774 -0.77133 -0.75878 -0.75597 -0.75197 -0.73854 -0.72831 -0.69792 -0.67892 -0.65003 -0.63963 -0.62831 -0.61825 -0.61374 -0.61072 -0.59940 -0.59124 -0.57023 -0.56104 -0.55749 -0.54397 -0.52075 -0.50788 -0.50438 -0.49629 -0.49179 -0.48917 -0.48834 -0.48455 -0.47896 -0.47708 -0.46002 -0.45779 -0.45404 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.047149 -0.085426 -0.128427 -0.079140 0.156068 -0.220561 -0.011067 -0.319285 0.259902 -0.235250 -0.151706 -0.512548 -0.512874 -0.412482 -0.424934 0.252633 0.637327 0.305201 0.912479 -0.491147 0.934339 -0.483503 -1.167633 -0.233369 -0.527566 -0.435330 -0.171955 0.197550 -0.212534 -0.340312 0.167249 0.210150 0.205939 0.158763 0.166416 0.168628 0.150896 0.172797 0.173447 0.198137 0.254849 0.201370 0.158007 0.169339 0.164914 0.162189 0.174790 0.166676 0.165320 0.158826 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.047149 -0.085426 -0.128427 -0.079140 0.156068 -0.220561 -0.011067 -0.319285 0.259902 -0.025101 0.054233 -0.018742 -0.015735 -0.214345 -0.424934 0.252633 0.892176 0.305201 0.912479 -0.491147 1.135708 -0.325496 -1.167633 -0.064030 -0.362652 -0.435330 -0.009766 0.372339 -0.045859 -0.174991 0.326075 -0.00000 1.05156517e-01 9.70986574e-01 -1.89084744e+00 4.57907661e+02 -2.42126331e+01 3.75562218e+02 3.55536962e+00 -1.93270743e+01 3.57509593e+02 -6.4876 -2.9474 -0.0006 0.0004 0.0009 5.8482 19.5680 21.4726 23.8937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4522 20.9334 23.0821 29.8984 38.2043 49.3661 51.8507 64.2520 66.5996 78.2112 79.3363 92.4428 98.4538 122.1316 153.6735 172.5620 184.6058 192.1185 202.0036 218.8455 224.3054 229.9287 259.1802 265.6746 280.9916 308.8724 311.0915 334.5191 361.8590 369.3716 389.8046 399.2932 412.9260 422.7276 430.8587 439.9661 473.7940 480.4687 490.6403 495.3938 531.6322 548.3406 563.3154 581.1821 587.2163 615.7591 625.9450 635.6041 646.6768 652.2161 664.4794 704.6344 708.1681 710.0620 732.0465 757.4506 772.0218 796.2101 799.2541 831.8058 841.0415 849.9392 891.7107 907.1601 913.8453 923.6635 927.2517 940.9110 953.6173 967.7077 980.4662 987.5597 994.5897 1002.6713 1008.6269 1009.0753 1015.3130 1015.7378 1023.3276 1041.8543 1047.1521 1055.9677 1075.6036 1097.3261 1099.6349 1104.1076 1106.0184 1129.6983 1167.5475 1168.8570 1182.5391 1184.7951 1187.3575 1217.9744 1238.5771 1249.9165 1264.5690 1268.9023 1290.2025 1306.7774 1316.5587 1322.4439 1329.6789 1345.9351 1351.5203 1358.7670 1375.0430 1414.9780 1424.0652 1450.9946 1468.8070 1477.8165 1481.4175 1481.9612 1497.4299 1500.2784 1512.1083 1517.9210 1623.1131 1627.5553 1639.7213 1640.3913 1696.4574 1729.8045 2359.0034 3024.7579 3028.7112 3068.4004 3080.6679 3085.2414 3109.1858 3134.1725 3169.9739 3172.2787 3176.9266 3181.6942 3185.1896 3186.2503 3189.9323 3193.6366 3197.2185 3197.9587 3201.9601 3214.2164 7.1377 6.5025 5.6113 13.1136 6.9199 7.6728 5.0037 8.0010 6.1956 8.5298 7.4320 8.1645 7.4795 4.0680 3.4807 3.0413 4.6530 6.7425 3.1830 3.9639 1.7752 3.7588 1.7746 6.9845 4.1662 7.1259 4.3685 5.2511 3.7735 14.7953 3.8918 3.9873 4.2992 2.9559 4.4538 4.6877 4.1137 9.9102 3.9848 4.0863 3.6530 12.6991 5.2702 7.2504 6.4447 9.0403 5.7557 5.6243 5.2218 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2302;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2301;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyhalothrin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3345.8333143213 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0630248049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.121459 0.000000 3.931685 2.174869 0.000000 3.027298 2.167315 2.173275 0.000000 4.963323 7.275176 6.822458 6.996471 0.000000 6.454410 8.168957 7.128363 7.742410 2.255069 0.000000 6.006880 8.216325 7.438075 6.620127 5.024185 5.352073 0.000000 6.503742 9.353253 9.493420 9.189203 3.316742 5.170378 6.497105 0.000000 4.535455 5.582770 5.098065 6.074191 3.102511 3.601658 7.087739 5.769966 0.000000 3.191837 4.635100 4.201048 4.780307 2.851941 3.748695 5.929338 5.580895 1.522008 0.000000 4.613675 5.941422 5.066994 5.879460 2.370007 2.379164 5.800807 5.570075 1.526785 1.532747 0.000000 5.130367 6.535797 6.411968 7.186613 3.091430 4.050564 7.762320 4.966866 1.516471 2.592268 2.643138 0.000000 5.351722 5.548121 4.889192 6.336198 4.556704 4.578612 8.238287 7.239769 1.517564 2.634199 2.581160 2.532425 0.000000 2.733482 3.368747 2.741960 3.485029 4.175722 4.813406 6.141326 6.868184 2.603419 1.464178 2.586064 3.852123 3.046899 0.000000 5.339209 7.165081 6.346207 6.871634 1.357837 1.212290 5.220465 4.609404 2.643471 2.635738 1.477501 3.111034 3.859029 3.836180 0.000000 1.754771 2.368854 2.366224 2.382075 4.972466 5.903793 6.197868 7.277103 3.771496 2.496122 3.801661 4.808721 4.226603 1.333389 4.885121 0.000000 6.068850 8.593299 8.148278 8.157231 1.440386 2.671868 4.946087 2.620027 4.480649 4.281004 3.701283 4.246721 5.904068 5.560884 2.383021 6.271929 0.000000 2.719640 1.360248 1.349403 1.353568 6.420114 7.140726 7.012279 8.755811 5.005680 3.878873 5.045803 6.134545 5.116681 2.492572 6.213142 1.502024 7.709023 0.000000 6.325215 8.915402 8.332810 8.106817 2.464877 3.141676 3.679033 3.473935 5.479399 4.959791 4.399413 5.538704 6.866810 5.998044 3.109905 6.566213 1.524774 7.894484 0.000000 6.166234 8.917136 8.817837 8.640504 2.309832 4.049347 5.722054 1.151757 5.062979 4.865230 4.647931 4.462507 6.542579 6.176954 3.556699 6.714059 1.468539 8.195066 2.475422 0.000000 5.493758 8.027316 7.397925 6.985813 2.792311 3.491018 2.423832 4.312186 5.425785 4.564715 4.230075 5.786782 6.763776 5.322166 3.269495 5.720847 2.522877 6.933717 1.391006 3.396989 0.000000 7.667484 10.281552 9.639805 9.379671 3.735433 3.994024 4.163838 4.032948 6.751005 6.327352 5.647501 6.728672 8.101322 7.362854 4.268476 7.935139 2.522501 9.232892 1.394724 3.210322 2.421822 0.000000 6.273573 8.704538 7.965957 7.362528 4.170576 4.513025 1.381099 5.436253 6.662130 5.702751 5.372411 7.138721 7.920890 6.237395 4.487498 6.501544 3.799846 7.537419 2.400761 4.610858 1.393275 2.783445 0.000000 8.223857 10.804734 10.077082 9.649146 4.853749 4.935068 3.645365 5.200898 7.782609 7.188642 6.554320 7.922116 9.096112 8.044693 5.271221 8.503888 3.802403 9.683212 2.406102 4.465254 2.787781 1.394094 2.402459 0.000000 7.620999 10.096453 9.323395 8.737679 5.038135 5.159012 2.368787 5.817585 7.752347 6.931314 6.444847 8.108834 9.023171 7.562074 5.368920 7.880689 4.311588 8.926560 2.787004 5.053847 2.423945 2.422113 1.392862 1.393095 0.000000 5.155835 7.029217 6.112140 5.375730 4.883111 5.124463 1.393390 6.903241 6.365263 5.114931 5.102025 7.251630 7.368154 5.070275 4.861935 5.089139 5.198230 5.772507 4.217402 6.071957 2.855477 5.009167 2.387065 4.750373 3.593361 0.000000 4.468531 6.229204 5.566354 4.410747 5.547402 6.122393 2.381513 7.395844 6.666455 5.249515 5.614636 7.578886 7.611664 4.922079 5.641251 4.580237 6.031286 5.051170 5.204391 6.700325 3.817527 6.103413 3.490424 5.888833 4.712597 1.390009 0.000000 5.472949 6.950343 5.668093 5.433478 4.686388 4.374758 2.426355 7.243056 5.797063 4.722328 4.413748 6.848387 6.628359 4.652043 4.281810 4.965504 5.157186 5.619688 4.347296 6.274035 3.171427 5.174125 2.976322 5.061981 4.085769 1.394385 2.426886 0.000000 4.062043 5.165906 4.356693 3.210341 5.980436 6.443124 3.659179 8.163008 6.420073 4.987279 5.502844 7.510402 7.134942 4.289746 5.882541 3.811574 6.733304 3.951104 6.129633 7.448176 4.789052 7.158452 4.680312 7.073888 5.953179 2.401413 1.394960 2.793760 0.000000 5.135282 6.008040 4.482812 4.505665 5.188773 4.817465 3.686344 8.018413 5.510013 4.424651 4.270925 6.769151 6.074887 3.972293 4.595745 4.258887 5.960529 4.648885 5.419032 7.062120 4.289004 6.384119 4.309017 6.402195 5.470391 2.401813 2.792042 1.393025 2.413426 0.000000 4.434387 5.028295 3.675694 3.271146 5.817225 5.864901 4.168760 8.451052 5.844415 4.567784 4.861770 7.111256 6.353579 3.762531 5.409267 3.616380 6.702388 3.691441 6.223631 7.613250 4.986531 7.282166 5.012850 7.296560 6.272356 2.776377 2.419680 2.420539 1.394175 1.395867 0.000000 2.765212 4.902974 4.829949 4.969108 2.462620 3.985436 5.620271 4.728649 2.200217 1.081974 2.212740 2.685381 3.519095 2.167318 2.785912 2.729650 3.796071 4.226838 4.491779 4.128060 4.125688 5.879128 5.324245 6.765201 6.541964 4.975501 5.048179 4.864352 4.994741 4.802132 4.869652 0.000000 5.148357 6.030762 4.786585 5.852292 3.274456 2.571599 5.947062 6.557994 2.214055 2.242213 1.082964 3.520749 2.677434 2.760567 2.123164 4.030179 4.479057 5.040123 4.970472 5.577595 4.686302 6.131690 5.648645 6.907434 6.703628 5.118251 5.682776 4.180991 5.427573 3.830960 4.544707 3.109421 0.000000 4.909841 6.810713 6.801585 7.266426 2.417461 3.900215 7.196750 3.895757 2.183664 2.721204 2.847308 1.089207 3.489983 4.112300 2.893596 4.919471 3.439429 6.354756 4.775919 3.448913 5.106355 5.954924 6.488991 7.172763 7.411104 6.841636 7.187136 6.611303 7.298009 6.727046 7.073515 2.398280 3.879597 0.000000 5.132887 6.298693 6.473312 7.254478 4.037259 5.133921 8.556150 5.510611 2.142880 3.091387 3.521994 1.094187 2.739107 4.112300 4.157469 4.896699 5.179214 6.127921 6.472534 5.190000 6.660172 7.684113 8.007257 8.874273 9.025722 7.989731 8.163345 7.653488 7.996463 7.470652 7.647771 3.131775 4.337919 1.767386 0.000000 6.200803 7.497804 7.215787 8.142122 3.484132 3.990181 8.335896 5.261807 2.155118 3.466704 3.079918 1.094815 2.811129 4.719524 3.322179 5.783057 4.435724 7.069178 5.809676 4.726284 6.249307 6.865067 7.599019 8.119092 8.447980 7.892199 8.359462 7.377820 8.332244 7.345288 7.838409 3.661771 3.808571 1.771807 1.769507 0.000000 5.409255 5.237058 4.204251 5.862965 4.978087 4.707163 8.044133 7.915969 2.189091 2.836542 2.707248 3.493118 1.091219 2.810949 4.101242 4.010361 6.337176 4.679521 7.105324 7.132611 6.839796 8.335328 7.868870 9.206765 9.005001 7.053202 7.277331 6.194946 6.667300 5.467118 5.735966 3.874745 2.393086 4.347519 3.771157 3.789239 0.000000 6.387387 6.617593 5.886866 7.403049 4.897865 4.615259 8.865752 7.497234 2.147533 3.514853 3.079539 2.740432 1.094055 4.089918 4.107185 5.305029 6.118037 6.192172 7.174577 6.787479 7.248105 8.309297 8.428160 9.367244 9.426383 8.076000 8.452173 7.253607 8.045359 6.776591 7.207658 4.332394 3.103463 3.768924 3.013488 2.572801 1.764688 0.000000 5.263807 5.153118 4.854808 6.296399 5.243048 5.569911 8.928637 7.636600 2.154456 3.075634 3.459908 2.815164 1.094488 3.277893 4.743813 4.222385 6.612894 4.992974 7.627412 7.069573 7.489673 8.904823 8.667493 9.918385 9.820291 8.023307 8.107121 7.390092 7.546726 6.768795 6.852936 3.826088 3.662703 3.791595 2.576008 3.224941 1.771501 1.770087 0.000000 3.699565 3.548279 2.327152 3.698028 4.814962 4.987596 6.633004 7.732193 2.879014 2.187853 2.808050 4.310506 2.828474 1.083497 4.188685 2.055640 6.198249 2.644696 6.608642 6.964547 5.939533 7.925862 6.777703 8.572284 8.071446 5.470075 5.396617 4.811808 4.608245 3.905881 3.779597 3.110416 2.575396 4.765421 4.589503 5.019285 2.224820 3.817232 3.143325 0.000000 6.993021 9.349935 8.779008 8.989296 2.082575 2.459877 5.696824 3.132040 4.739892 4.848441 3.988911 4.415313 6.040598 6.179564 2.572230 7.036231 1.093698 8.460823 2.155724 2.085020 3.329178 2.698257 4.481924 4.049582 4.783755 5.965136 6.912199 5.742887 7.577166 6.527562 7.405674 4.530789 4.663449 3.739359 5.407438 4.330529 6.503336 6.059693 6.823099 6.693276 0.000000 4.451536 6.951760 6.385131 5.980752 2.431385 3.424729 2.673040 4.417883 4.650283 3.619690 3.524412 5.137961 5.973568 4.292558 2.882014 4.643460 2.729375 5.876626 2.154546 3.534602 1.081160 3.404136 2.149442 3.868897 3.400796 2.591961 3.302881 2.864194 4.069783 3.717956 4.246142 3.175312 4.028890 4.525729 5.939907 5.737765 6.027470 6.571442 6.631424 4.968891 3.642440 0.000000 8.402713 11.024292 10.415014 10.261370 4.095574 4.275884 5.247884 3.923528 7.079989 6.861994 6.094781 6.869326 8.413383 8.017704 4.643723 8.670890 2.720585 10.022916 2.155854 3.208033 3.403545 1.084332 3.867555 2.156475 3.404883 6.066641 7.156156 6.151282 8.175073 7.311396 8.245596 6.415900 6.620862 6.086382 7.824176 6.862109 8.741670 8.500812 9.217872 8.570367 2.538003 4.300025 0.000000 9.294635 11.885931 11.133143 10.701514 5.821853 5.770026 4.512191 5.877566 8.768301 8.238481 7.543982 8.851891 10.066476 9.114177 6.216104 9.586799 4.670312 10.757505 3.389646 5.235673 3.871814 2.149451 3.384398 1.084034 2.145559 5.688468 6.832415 5.988923 8.047683 7.346008 8.274126 7.819813 7.869605 8.094876 9.815374 8.976798 10.185375 10.278673 10.909914 9.619818 4.761883 4.952923 2.481785 0.000000 8.312059 10.700029 9.874831 9.182447 6.083689 6.098909 2.573464 6.826433 8.705271 7.819559 7.359163 9.134860 9.932776 8.327715 6.351177 8.567446 5.394745 9.501242 3.870282 6.110176 3.398362 3.411044 2.143657 2.165545 1.083522 3.878260 4.930547 4.451670 6.208033 5.835635 6.592758 7.458467 7.533644 8.456623 10.044505 9.489955 9.841922 10.359495 10.734071 8.795927 5.845936 4.284653 4.310045 2.492319 0.000000 4.660860 6.650345 6.289700 4.846386 6.023102 6.856840 2.585368 7.408534 7.349529 5.899045 6.385379 8.124412 8.381406 5.632235 6.324955 5.132499 6.375930 5.600440 5.491278 6.847633 4.136147 6.307629 3.705161 6.010896 4.814456 2.141224 1.083714 3.400447 2.167638 3.875540 3.410078 5.527193 6.576174 7.627070 8.656007 8.948766 8.129850 9.244125 8.810789 6.224289 7.327480 3.720329 7.360985 6.907385 4.949692 0.000000 6.273440 7.807700 6.443888 6.420455 4.557562 3.829559 2.665911 7.143991 5.907136 5.052244 4.418594 6.886764 6.746497 5.210022 4.027790 5.728733 4.843320 6.483511 3.971571 6.100173 3.031903 4.623155 2.813631 4.498416 3.676549 2.151139 3.403578 1.083550 3.877236 2.161202 3.407946 5.230152 4.134351 6.647327 7.791815 7.269035 6.350163 7.225720 7.615415 5.307962 5.257606 3.017983 5.538729 5.359364 4.079509 4.285099 0.000000 3.926581 4.739461 4.250996 2.653168 6.725939 7.371387 4.525818 8.729341 6.949350 5.477804 6.213919 8.011867 7.598929 4.615096 6.712002 3.841221 7.531147 3.686507 6.996130 8.112502 5.663707 8.053919 5.579552 7.978585 6.846688 3.382458 2.146724 3.877148 1.083415 3.397017 2.152756 5.437801 6.185826 7.813874 8.373270 8.907000 7.138702 8.576302 7.872954 4.965801 8.426107 4.894243 9.066108 8.951054 7.069714 2.494356 4.960601 0.000000 5.751988 6.268745 4.484245 4.987209 5.441624 4.673220 4.565761 8.496652 5.394159 4.548366 4.156873 6.746076 5.740110 4.088884 4.598759 4.611290 6.274476 4.933333 5.866734 7.481873 4.904744 6.802396 5.021982 6.898522 6.089536 3.384065 3.876587 2.144581 3.398109 1.084553 2.155678 5.130890 3.468852 6.852895 7.470805 7.208407 5.014574 6.341894 6.504336 3.754066 6.690663 4.375102 7.646937 7.805958 6.480508 4.960044 2.483752 4.296154 0.000000 4.591775 4.471710 2.890025 2.784823 6.469173 6.457411 5.252003 9.207402 5.980990 4.786378 5.178781 7.338893 6.247389 3.711269 5.964235 3.493370 7.484503 3.175071 7.144213 8.383738 5.960967 8.250426 6.072659 8.328664 7.336752 3.859651 3.400996 3.401073 2.152557 2.153764 1.083294 5.235877 4.756066 7.441188 7.776006 8.073456 5.516964 7.131537 6.652291 3.509145 8.152695 5.156150 9.180720 9.311858 7.664422 4.307947 4.303574 2.481955 2.484440 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4243,.0566,2.2383;5.3021,.071,1.0292;4.6349,-.4582,-.972;4.2551,-1.7974,.6969;-1.6976,1.8336,.1202;-2.0696,1.6849,-2.099;-2.1999,-3.1653,.1602;-3.5225,2.6352,2.7712;.982,3.0941,-.8053;1.1385,1.7245,-.1601;.1718,1.9132,-1.3345;.3171,4.1764,.0231;2.0598,3.6281,-1.7306;2.351,.9265,-.352;-1.2927,1.7992,-1.1754;2.9802,.2115,.5812;-3.1105,1.6921,.3618;4.2818,-.4948,.3298;-3.5776,.2449,.251;-3.3236,2.2262,1.713;-2.6457,-.7868,.2981;-4.9362,-.0275,.0924;-3.08,-2.1012,.1398;-5.3571,-1.3519,-.0193;-4.4338,-2.3949,-.0058;-.8977,-2.9658,-.2939;.143,-3.3837,.5273;-.652,-2.4176,-1.5522;1.4575,-3.2467,.0811;.6654,-2.2792,-1.9832;1.7224,-2.6918,-1.1702;.6591,1.6303,.8053;.4899,1.5347,-2.298;-.4029,3.7796,.7376;1.0819,4.7253,.5808;-.1988,4.8883,-.6293;2.4788,2.8626,-2.3858;1.6415,4.4159,-2.3641;2.8758,4.0634,-1.1453;2.8009,.9268,-1.3376;-3.6704,2.3156,-.341;-1.5935,-.5759,.4291;-5.6554,.7828,.0484;-6.4111,-1.5734,-.1425;-4.7446,-3.4265,-.1205;-.0832,-3.8025,1.5009;-1.4797,-2.0982,-2.1743;2.2736,-3.5616,.7203;.8637,-1.8499,-2.9593;2.745,-2.5777,-1.509; 0.1864938 0.1069500 0.0827978 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.34D-07 NBFU= 801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50232352349 -1928.50232352 1 1.921699348566e+03 -1.121876430721e+04 4.022789460104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT924.200S 2024-10-10T04:11:29.000 -101.57304 -24.73072 -24.72465 -24.72296 -19.19607 -19.17167 -19.13489 -14.33676 -10.44870 -10.32835 -10.29472 -10.25861 -10.24878 -10.24106 -10.23599 -10.21595 -10.21501 -10.20817 -10.20662 -10.20591 -10.18656 -10.18566 -10.18297 -10.18190 -10.18090 -10.17978 -10.17941 -10.17826 -10.17472 -10.16559 -10.16295 -9.48763 -7.25237 -7.24230 -7.24208 -1.33272 -1.24704 -1.24028 -1.13771 -1.08900 -1.04915 -0.93707 -0.91284 -0.89504 -0.88024 -0.86218 -0.81769 -0.79774 -0.77133 -0.75878 -0.75597 -0.75197 -0.73854 -0.72831 -0.69792 -0.67892 -0.65003 -0.63963 -0.62831 -0.61825 -0.61374 -0.61072 -0.59940 -0.59124 -0.57023 -0.56104 -0.55749 -0.54397 -0.52075 -0.50788 -0.50438 -0.49629 -0.49179 -0.48917 -0.48834 -0.48455 -0.47896 -0.47708 -0.46002 -0.45779 -0.45404 -0.44759 -0.44522 -0.44134 -0.43436 -0.43080 -0.42838 -0.42382 -0.42168 -0.41611 -0.40704 -0.40352 -0.40171 -0.39557 -0.38937 -0.38593 -0.38492 -0.38165 -0.37579 -0.37212 -0.36893 -0.36419 -0.36183 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0.26422 0.26575 0.26785 0.26958 0.27201 0.27377 0.27611 0.27683 0.27984 0.28168 0.28613 0.28906 0.29049 0.29279 0.29576 0.29871 0.30123 0.30448 0.30762 0.31009 0.31164 0.31358 0.31755 0.32445 0.32669 0.32982 0.33268 0.33469 0.33923 0.34388 0.34526 0.34862 0.35086 0.35369 0.35524 0.35877 0.36127 0.36358 0.36678 0.36971 0.37048 0.37217 0.37649 0.37950 0.38165 0.38550 0.38991 0.39283 0.39638 0.40099 0.40508 0.40665 0.41217 0.41620 0.41913 0.42210 0.42812 0.43466 0.43855 0.44521 0.44932 0.45692 0.46557 0.46868 0.47182 0.47393 0.48382 0.48749 0.49243 0.49468 0.50346 0.50625 0.51163 0.51883 0.52533 0.52845 0.53286 0.54386 0.54939 0.55267 0.55611 0.56240 0.56709 0.57163 0.57516 0.57910 0.58147 0.58666 0.59076 0.59616 0.59880 0.60526 0.60921 0.62001 0.62343 0.62435 0.62867 0.63218 0.63508 0.64251 0.64679 0.64988 0.65425 0.65867 0.66105 0.66787 0.66923 0.67411 0.67665 0.67928 0.68291 0.68711 0.68838 0.69594 0.69888 0.70228 0.70701 0.70962 0.71228 0.71666 0.72253 0.72449 0.73081 0.73256 0.73370 0.73929 0.74296 0.74680 0.75111 0.75685 0.75815 0.76160 0.76495 0.76961 0.77551 0.78093 0.78671 0.78783 0.79264 0.79639 0.80085 0.80880 0.80995 0.81937 0.82157 0.82914 0.83110 0.83561 0.83843 0.84174 0.84855 0.85185 0.85577 0.86349 0.87576 0.88041 0.88901 0.89578 0.90114 0.90642 0.91089 0.91226 0.92040 0.92583 0.93383 0.93538 0.93660 0.93963 0.94337 0.95141 0.95775 0.96463 0.96872 0.97631 0.97984 0.98836 0.99573 0.99984 1.00737 1.01302 1.02252 1.02952 1.03251 1.03980 1.04743 1.05211 1.05995 1.06224 1.06900 1.07458 1.07871 1.08576 1.09141 1.09681 1.09976 1.11548 1.11994 1.12788 1.13448 1.13976 1.14625 1.15739 1.16199 1.16540 1.17766 1.19476 1.19782 1.20668 1.21435 1.23566 1.25772 1.26275 1.27572 1.28610 1.29398 1.30860 1.31413 1.31608 1.32180 1.33478 1.34417 1.35452 1.35895 1.36572 1.37901 1.38335 1.39306 1.39445 1.40910 1.41535 1.42347 1.42926 1.43488 1.43946 1.44776 1.45429 1.46580 1.47271 1.47452 1.48638 1.48926 1.49588 1.50360 1.50396 1.51123 1.51929 1.51984 1.52515 1.52729 1.53565 1.53950 1.54104 1.54760 1.55459 1.55699 1.56501 1.57172 1.57630 1.58020 1.58820 1.58840 1.59644 1.60327 1.61284 1.62298 1.62716 1.63205 1.63538 1.63751 1.66142 1.66604 1.66947 1.67191 1.67788 1.68234 1.68390 1.69614 1.69897 1.70430 1.71597 1.72182 1.72315 1.72715 1.73531 1.74148 1.74427 1.75468 1.76433 1.76882 1.78129 1.78329 1.79336 1.80431 1.80695 1.81902 1.82413 1.82635 1.83346 1.84660 1.85105 1.85300 1.86471 1.87130 1.88516 1.89023 1.90483 1.90986 1.91874 1.92319 1.92794 1.93595 1.93816 1.94939 1.95134 1.95652 1.96465 1.97489 1.98272 1.98656 1.99040 1.99940 2.00208 2.00633 2.01292 2.01847 2.02253 2.02790 2.03683 2.04318 2.05456 2.05569 2.06851 2.08112 2.08214 2.09021 2.09232 2.09722 2.10345 2.11167 2.11691 2.12083 2.12736 2.14288 2.15122 2.17612 2.19079 2.19837 2.21298 2.22227 2.23546 2.24697 2.24896 2.26551 2.27991 2.29969 2.31973 2.33004 2.33717 2.34186 2.34728 2.35813 2.38900 2.39590 2.41052 2.41839 2.42558 2.43722 2.45623 2.45812 2.46541 2.48246 2.49273 2.49827 2.50459 2.51312 2.51979 2.52936 2.54354 2.56402 2.57627 2.60361 2.62025 2.62078 2.62841 2.63888 2.64389 2.65160 2.66012 2.66878 2.67139 2.68381 2.69547 2.71681 2.72125 2.72704 2.73150 2.73618 2.73932 2.74958 2.75763 2.76404 2.76817 2.77463 2.77980 2.78569 2.80051 2.80503 2.81012 2.82276 2.82602 2.82943 2.83605 2.84017 2.84736 2.85168 2.86086 2.87083 2.88049 2.88904 2.89683 2.89915 2.90595 2.90783 2.92071 2.92999 2.93984 2.94696 2.95238 2.96180 2.96711 2.97723 2.99094 2.99174 3.00950 3.01817 3.02052 3.03353 3.04608 3.06621 3.08709 3.09052 3.10700 3.10833 3.11887 3.12086 3.14419 3.14985 3.16377 3.16985 3.17836 3.18431 3.20606 3.22226 3.23356 3.24052 3.26331 3.28731 3.28975 3.32847 3.35647 3.36415 3.36837 3.38378 3.41327 3.42859 3.45673 3.46609 3.53079 3.54125 3.55045 3.56486 3.57482 3.59700 3.62215 3.65420 3.65666 3.68428 3.70179 3.70972 3.71369 3.73254 3.73623 3.74300 3.75632 3.76470 3.77350 3.78638 3.80360 3.82721 3.83692 3.84752 3.89019 3.89994 3.91697 3.92311 3.98037 3.99644 4.00514 4.01914 4.02667 4.04285 4.07791 4.10378 4.10467 4.14758 4.15398 4.16194 4.16731 4.17447 4.18534 4.18909 4.24076 4.24754 4.31404 4.32602 4.54035 4.55658 4.62997 4.69118 4.84303 4.85416 4.91765 4.93040 5.12434 5.14948 5.16033 5.25089 5.43087 5.44587 5.66777 5.88086 5.90081 6.31831 6.36376 6.37631 6.38790 6.40698 6.42360 6.49426 6.72396 6.75784 9.84904 23.48449 23.60149 23.63258 23.66101 23.77095 23.79538 23.87199 23.89647 23.94966 23.96290 23.96687 23.97036 23.98892 23.99458 24.02563 24.07197 24.07993 24.09253 24.10134 24.18339 24.19723 24.20246 24.35451 26.02010 26.24822 26.77215 35.88096 49.93270 49.98514 50.02539 66.74818 66.76136 66.81777 215.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.047149 -0.085426 -0.128427 -0.079140 0.156068 -0.220561 -0.011067 -0.319285 0.259902 -0.235250 -0.151706 -0.512548 -0.512874 -0.412482 -0.424934 0.252633 0.637327 0.305201 0.912479 -0.491147 0.934339 -0.483503 -1.167633 -0.233369 -0.527566 -0.435330 -0.171955 0.197550 -0.212534 -0.340312 0.167249 0.210150 0.205939 0.158763 0.166416 0.168628 0.150896 0.172797 0.173447 0.198137 0.254849 0.201370 0.158007 0.169339 0.164914 0.162189 0.174790 0.166676 0.165320 0.158826 -0.00000 0.2673 2.4680 -4.8061 5.4093 -191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946 2.2638 7.6542 -9.9179 12.6546 1.2852 -12.3946 -88.7927 55.2254 -35.3249 62.4045 -26.2942 -70.3731 110.4706 -48.9284 -23.3038 16.9078 -9376.0537 -5663.4871 -1983.6280 164.5552 168.7514 54.9431 -236.7600 160.7429 -139.2349 -2510.7766 -2221.1651 -1359.7125 -122.4461 139.8273 148.7233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Cyhalothrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5023235 RMSD=4.941e-09 Dipole=-0.0078531,-1.1083816,1.8167567 Quadrupole=-1.1810867,9.6317174,-8.4506307,-8.3300972,-3.0901517,-7.5771899 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.352431669 -0.3385194754 -2.2964363461 0 5.2171870549 -0.8770441401 -1.179889766 0 4.6795135462 -0.3970072742 0.8720671307 0 4.4771039636 1.1002391538 -0.690112728 0 -1.95080907 -1.6145591037 -0.1778473665 0 -2.2511559022 -1.5700626312 2.0566882104 0 -1.678383826 3.392428662 0.1356727715 0 -3.9299222685 -1.9375350092 -2.8197357915 0 0.5207549141 -3.3309999572 0.5776505213 0 0.8732432039 -1.9585830123 0.0220149722 0 -0.0873271134 -2.0814671767 1.2100878428 0 -0.3192408185 -4.2374786653 -0.301206058 0 1.5217516422 -4.0875417101 1.4312608516 0 2.1977421284 -1.3701967638 0.2301500335 0 -1.5197082838 -1.7349718988 1.1040939524 0 2.9107832596 -0.6943549939 -0.6713685112 0 -3.329643821 -1.2428276979 -0.3658432854 0 4.3102856342 -0.2140901318 -0.4128840501 0 -3.5661083732 0.2469531816 -0.1431946189 0 -3.649367166 -1.6402528323 -1.7429553963 0 -2.4876769374 1.1255031491 -0.1490285992 0 -4.8631928754 0.7108505898 0.0750406286 0 -2.7112597076 2.4759172023 0.1109882116 0 -5.0728978791 2.0723930399 0.2888692524 0 -4.0004445499 2.9610608974 0.3176326329 0 -0.4136666506 2.965158093 0.5350036911 0 0.6624031038 3.2775527257 -0.2875583894 0 -0.2301761101 2.2973857667 1.7452604122 0 1.9488239913 2.9105755241 0.1078680792 0 1.0585933849 1.9297680244 2.1253248411 0 2.1500556843 2.2337316539 1.3099958742 0 0.3948943402 -1.7237505361 -0.9196350686 0 0.3043936855 -1.8257156114 2.1867956012 0 -0.98371033 -3.6856768573 -0.964807689 0 0.3406791462 -4.8550558687 -0.9179300082 0 -0.9254691005 -4.9074132822 0.3170930277 0 2.0665591474 -3.4436272557 2.1235887032 0 0.999854738 -4.8457891187 2.0225647177 0 2.2491918946 -4.5989676063 0.7931564934 0 2.6618164051 -1.5094215292 1.1992827945 0 -3.9647256985 -1.8225549991 0.3099992489 0 -1.4832462262 0.7668310268 -0.326170321 0 -5.697499492 0.0183300354 0.0861783213 0 -6.0775483073 2.4423372698 0.4590141299 0 -4.1464652665 4.0170875059 0.511294223 0 0.4840038905 3.794378117 -1.2232405355 0 -1.0845709953 2.0640484259 2.3694754674 0 2.7907262188 3.142508629 -0.5333775262 0 1.2078175724 1.4066247066 3.0635724758 0 3.1494680829 1.941462044 1.6087922548 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2301;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Cyhalothrin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3345.8333143213 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0630248049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.121459 0.000000 3.931685 2.174869 0.000000 3.027298 2.167315 2.173275 0.000000 4.963323 7.275176 6.822458 6.996471 0.000000 6.454410 8.168957 7.128363 7.742410 2.255069 0.000000 6.006880 8.216325 7.438075 6.620127 5.024185 5.352073 0.000000 6.503742 9.353253 9.493420 9.189203 3.316742 5.170378 6.497105 0.000000 4.535455 5.582770 5.098065 6.074191 3.102511 3.601658 7.087739 5.769966 0.000000 3.191837 4.635100 4.201048 4.780307 2.851941 3.748695 5.929338 5.580895 1.522008 0.000000 4.613675 5.941422 5.066994 5.879460 2.370007 2.379164 5.800807 5.570075 1.526785 1.532747 0.000000 5.130367 6.535797 6.411968 7.186613 3.091430 4.050564 7.762320 4.966866 1.516471 2.592268 2.643138 0.000000 5.351722 5.548121 4.889192 6.336198 4.556704 4.578612 8.238287 7.239769 1.517564 2.634199 2.581160 2.532425 0.000000 2.733482 3.368747 2.741960 3.485029 4.175722 4.813406 6.141326 6.868184 2.603419 1.464178 2.586064 3.852123 3.046899 0.000000 5.339209 7.165081 6.346207 6.871634 1.357837 1.212290 5.220465 4.609404 2.643471 2.635738 1.477501 3.111034 3.859029 3.836180 0.000000 1.754771 2.368854 2.366224 2.382075 4.972466 5.903793 6.197868 7.277103 3.771496 2.496122 3.801661 4.808721 4.226603 1.333389 4.885121 0.000000 6.068850 8.593299 8.148278 8.157231 1.440386 2.671868 4.946087 2.620027 4.480649 4.281004 3.701283 4.246721 5.904068 5.560884 2.383021 6.271929 0.000000 2.719640 1.360248 1.349403 1.353568 6.420114 7.140726 7.012279 8.755811 5.005680 3.878873 5.045803 6.134545 5.116681 2.492572 6.213142 1.502024 7.709023 0.000000 6.325215 8.915402 8.332810 8.106817 2.464877 3.141676 3.679033 3.473935 5.479399 4.959791 4.399413 5.538704 6.866810 5.998044 3.109905 6.566213 1.524774 7.894484 0.000000 6.166234 8.917136 8.817837 8.640504 2.309832 4.049347 5.722054 1.151757 5.062979 4.865230 4.647931 4.462507 6.542579 6.176954 3.556699 6.714059 1.468539 8.195066 2.475422 0.000000 5.493758 8.027316 7.397925 6.985813 2.792311 3.491018 2.423832 4.312186 5.425785 4.564715 4.230075 5.786782 6.763776 5.322166 3.269495 5.720847 2.522877 6.933717 1.391006 3.396989 0.000000 7.667484 10.281552 9.639805 9.379671 3.735433 3.994024 4.163838 4.032948 6.751005 6.327352 5.647501 6.728672 8.101322 7.362854 4.268476 7.935139 2.522501 9.232892 1.394724 3.210322 2.421822 0.000000 6.273573 8.704538 7.965957 7.362528 4.170576 4.513025 1.381099 5.436253 6.662130 5.702751 5.372411 7.138721 7.920890 6.237395 4.487498 6.501544 3.799846 7.537419 2.400761 4.610858 1.393275 2.783445 0.000000 8.223857 10.804734 10.077082 9.649146 4.853749 4.935068 3.645365 5.200898 7.782609 7.188642 6.554320 7.922116 9.096112 8.044693 5.271221 8.503888 3.802403 9.683212 2.406102 4.465254 2.787781 1.394094 2.402459 0.000000 7.620999 10.096453 9.323395 8.737679 5.038135 5.159012 2.368787 5.817585 7.752347 6.931314 6.444847 8.108834 9.023171 7.562074 5.368920 7.880689 4.311588 8.926560 2.787004 5.053847 2.423945 2.422113 1.392862 1.393095 0.000000 5.155835 7.029217 6.112140 5.375730 4.883111 5.124463 1.393390 6.903241 6.365263 5.114931 5.102025 7.251630 7.368154 5.070275 4.861935 5.089139 5.198230 5.772507 4.217402 6.071957 2.855477 5.009167 2.387065 4.750373 3.593361 0.000000 4.468531 6.229204 5.566354 4.410747 5.547402 6.122393 2.381513 7.395844 6.666455 5.249515 5.614636 7.578886 7.611664 4.922079 5.641251 4.580237 6.031286 5.051170 5.204391 6.700325 3.817527 6.103413 3.490424 5.888833 4.712597 1.390009 0.000000 5.472949 6.950343 5.668093 5.433478 4.686388 4.374758 2.426355 7.243056 5.797063 4.722328 4.413748 6.848387 6.628359 4.652043 4.281810 4.965504 5.157186 5.619688 4.347296 6.274035 3.171427 5.174125 2.976322 5.061981 4.085769 1.394385 2.426886 0.000000 4.062043 5.165906 4.356693 3.210341 5.980436 6.443124 3.659179 8.163008 6.420073 4.987279 5.502844 7.510402 7.134942 4.289746 5.882541 3.811574 6.733304 3.951104 6.129633 7.448176 4.789052 7.158452 4.680312 7.073888 5.953179 2.401413 1.394960 2.793760 0.000000 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4.970472 5.577595 4.686302 6.131690 5.648645 6.907434 6.703628 5.118251 5.682776 4.180991 5.427573 3.830960 4.544707 3.109421 0.000000 4.909841 6.810713 6.801585 7.266426 2.417461 3.900215 7.196750 3.895757 2.183664 2.721204 2.847308 1.089207 3.489983 4.112300 2.893596 4.919471 3.439429 6.354756 4.775919 3.448913 5.106355 5.954924 6.488991 7.172763 7.411104 6.841636 7.187136 6.611303 7.298009 6.727046 7.073515 2.398280 3.879597 0.000000 5.132887 6.298693 6.473312 7.254478 4.037259 5.133921 8.556150 5.510611 2.142880 3.091387 3.521994 1.094187 2.739107 4.112300 4.157469 4.896699 5.179214 6.127921 6.472534 5.190000 6.660172 7.684113 8.007257 8.874273 9.025722 7.989731 8.163345 7.653488 7.996463 7.470652 7.647771 3.131775 4.337919 1.767386 0.000000 6.200803 7.497804 7.215787 8.142122 3.484132 3.990181 8.335896 5.261807 2.155118 3.466704 3.079918 1.094815 2.811129 4.719524 3.322179 5.783057 4.435724 7.069178 5.809676 4.726284 6.249307 6.865067 7.599019 8.119092 8.447980 7.892199 8.359462 7.377820 8.332244 7.345288 7.838409 3.661771 3.808571 1.771807 1.769507 0.000000 5.409255 5.237058 4.204251 5.862965 4.978087 4.707163 8.044133 7.915969 2.189091 2.836542 2.707248 3.493118 1.091219 2.810949 4.101242 4.010361 6.337176 4.679521 7.105324 7.132611 6.839796 8.335328 7.868870 9.206765 9.005001 7.053202 7.277331 6.194946 6.667300 5.467118 5.735966 3.874745 2.393086 4.347519 3.771157 3.789239 0.000000 6.387387 6.617593 5.886866 7.403049 4.897865 4.615259 8.865752 7.497234 2.147533 3.514853 3.079539 2.740432 1.094055 4.089918 4.107185 5.305029 6.118037 6.192172 7.174577 6.787479 7.248105 8.309297 8.428160 9.367244 9.426383 8.076000 8.452173 7.253607 8.045359 6.776591 7.207658 4.332394 3.103463 3.768924 3.013488 2.572801 1.764688 0.000000 5.263807 5.153118 4.854808 6.296399 5.243048 5.569911 8.928637 7.636600 2.154456 3.075634 3.459908 2.815164 1.094488 3.277893 4.743813 4.222385 6.612894 4.992974 7.627412 7.069573 7.489673 8.904823 8.667493 9.918385 9.820291 8.023307 8.107121 7.390092 7.546726 6.768795 6.852936 3.826088 3.662703 3.791595 2.576008 3.224941 1.771501 1.770087 0.000000 3.699565 3.548279 2.327152 3.698028 4.814962 4.987596 6.633004 7.732193 2.879014 2.187853 2.808050 4.310506 2.828474 1.083497 4.188685 2.055640 6.198249 2.644696 6.608642 6.964547 5.939533 7.925862 6.777703 8.572284 8.071446 5.470075 5.396617 4.811808 4.608245 3.905881 3.779597 3.110416 2.575396 4.765421 4.589503 5.019285 2.224820 3.817232 3.143325 0.000000 6.993021 9.349935 8.779008 8.989296 2.082575 2.459877 5.696824 3.132040 4.739892 4.848441 3.988911 4.415313 6.040598 6.179564 2.572230 7.036231 1.093698 8.460823 2.155724 2.085020 3.329178 2.698257 4.481924 4.049582 4.783755 5.965136 6.912199 5.742887 7.577166 6.527562 7.405674 4.530789 4.663449 3.739359 5.407438 4.330529 6.503336 6.059693 6.823099 6.693276 0.000000 4.451536 6.951760 6.385131 5.980752 2.431385 3.424729 2.673040 4.417883 4.650283 3.619690 3.524412 5.137961 5.973568 4.292558 2.882014 4.643460 2.729375 5.876626 2.154546 3.534602 1.081160 3.404136 2.149442 3.868897 3.400796 2.591961 3.302881 2.864194 4.069783 3.717956 4.246142 3.175312 4.028890 4.525729 5.939907 5.737765 6.027470 6.571442 6.631424 4.968891 3.642440 0.000000 8.402713 11.024292 10.415014 10.261370 4.095574 4.275884 5.247884 3.923528 7.079989 6.861994 6.094781 6.869326 8.413383 8.017704 4.643723 8.670890 2.720585 10.022916 2.155854 3.208033 3.403545 1.084332 3.867555 2.156475 3.404883 6.066641 7.156156 6.151282 8.175073 7.311396 8.245596 6.415900 6.620862 6.086382 7.824176 6.862109 8.741670 8.500812 9.217872 8.570367 2.538003 4.300025 0.000000 9.294635 11.885931 11.133143 10.701514 5.821853 5.770026 4.512191 5.877566 8.768301 8.238481 7.543982 8.851891 10.066476 9.114177 6.216104 9.586799 4.670312 10.757505 3.389646 5.235673 3.871814 2.149451 3.384398 1.084034 2.145559 5.688468 6.832415 5.988923 8.047683 7.346008 8.274126 7.819813 7.869605 8.094876 9.815374 8.976798 10.185375 10.278673 10.909914 9.619818 4.761883 4.952923 2.481785 0.000000 8.312059 10.700029 9.874831 9.182447 6.083689 6.098909 2.573464 6.826433 8.705271 7.819559 7.359163 9.134860 9.932776 8.327715 6.351177 8.567446 5.394745 9.501242 3.870282 6.110176 3.398362 3.411044 2.143657 2.165545 1.083522 3.878260 4.930547 4.451670 6.208033 5.835635 6.592758 7.458467 7.533644 8.456623 10.044505 9.489955 9.841922 10.359495 10.734071 8.795927 5.845936 4.284653 4.310045 2.492319 0.000000 4.660860 6.650345 6.289700 4.846386 6.023102 6.856840 2.585368 7.408534 7.349529 5.899045 6.385379 8.124412 8.381406 5.632235 6.324955 5.132499 6.375930 5.600440 5.491278 6.847633 4.136147 6.307629 3.705161 6.010896 4.814456 2.141224 1.083714 3.400447 2.167638 3.875540 3.410078 5.527193 6.576174 7.627070 8.656007 8.948766 8.129850 9.244125 8.810789 6.224289 7.327480 3.720329 7.360985 6.907385 4.949692 0.000000 6.273440 7.807700 6.443888 6.420455 4.557562 3.829559 2.665911 7.143991 5.907136 5.052244 4.418594 6.886764 6.746497 5.210022 4.027790 5.728733 4.843320 6.483511 3.971571 6.100173 3.031903 4.623155 2.813631 4.498416 3.676549 2.151139 3.403578 1.083550 3.877236 2.161202 3.407946 5.230152 4.134351 6.647327 7.791815 7.269035 6.350163 7.225720 7.615415 5.307962 5.257606 3.017983 5.538729 5.359364 4.079509 4.285099 0.000000 3.926581 4.739461 4.250996 2.653168 6.725939 7.371387 4.525818 8.729341 6.949350 5.477804 6.213919 8.011867 7.598929 4.615096 6.712002 3.841221 7.531147 3.686507 6.996130 8.112502 5.663707 8.053919 5.579552 7.978585 6.846688 3.382458 2.146724 3.877148 1.083415 3.397017 2.152756 5.437801 6.185826 7.813874 8.373270 8.907000 7.138702 8.576302 7.872954 4.965801 8.426107 4.894243 9.066108 8.951054 7.069714 2.494356 4.960601 0.000000 5.751988 6.268745 4.484245 4.987209 5.441624 4.673220 4.565761 8.496652 5.394159 4.548366 4.156873 6.746076 5.740110 4.088884 4.598759 4.611290 6.274476 4.933333 5.866734 7.481873 4.904744 6.802396 5.021982 6.898522 6.089536 3.384065 3.876587 2.144581 3.398109 1.084553 2.155678 5.130890 3.468852 6.852895 7.470805 7.208407 5.014574 6.341894 6.504336 3.754066 6.690663 4.375102 7.646937 7.805958 6.480508 4.960044 2.483752 4.296154 0.000000 4.591775 4.471710 2.890025 2.784823 6.469173 6.457411 5.252003 9.207402 5.980990 4.786378 5.178781 7.338893 6.247389 3.711269 5.964235 3.493370 7.484503 3.175071 7.144213 8.383738 5.960967 8.250426 6.072659 8.328664 7.336752 3.859651 3.400996 3.401073 2.152557 2.153764 1.083294 5.235877 4.756066 7.441188 7.776006 8.073456 5.516964 7.131537 6.652291 3.509145 8.152695 5.156150 9.180720 9.311858 7.664422 4.307947 4.303574 2.481955 2.484440 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4243,.0566,2.2383;5.3021,.071,1.0292;4.6349,-.4582,-.972;4.2551,-1.7974,.6969;-1.6976,1.8336,.1202;-2.0696,1.6849,-2.099;-2.1999,-3.1653,.1602;-3.5225,2.6352,2.7712;.982,3.0941,-.8053;1.1385,1.7245,-.1601;.1718,1.9132,-1.3345;.3171,4.1764,.0231;2.0598,3.6281,-1.7306;2.351,.9265,-.352;-1.2927,1.7992,-1.1754;2.9802,.2115,.5812;-3.1105,1.6921,.3618;4.2818,-.4948,.3298;-3.5776,.2449,.251;-3.3236,2.2262,1.713;-2.6457,-.7868,.2981;-4.9362,-.0275,.0924;-3.08,-2.1012,.1398;-5.3571,-1.3519,-.0193;-4.4338,-2.3949,-.0058;-.8977,-2.9658,-.2939;.143,-3.3837,.5273;-.652,-2.4176,-1.5522;1.4575,-3.2467,.0811;.6654,-2.2792,-1.9832;1.7224,-2.6918,-1.1702;.6591,1.6303,.8053;.4899,1.5347,-2.298;-.4029,3.7796,.7376;1.0819,4.7253,.5808;-.1988,4.8883,-.6293;2.4788,2.8626,-2.3858;1.6415,4.4159,-2.3641;2.8758,4.0634,-1.1453;2.8009,.9268,-1.3376;-3.6704,2.3156,-.341;-1.5935,-.5759,.4291;-5.6554,.7828,.0484;-6.4111,-1.5734,-.1425;-4.7446,-3.4265,-.1205;-.0832,-3.8025,1.5009;-1.4797,-2.0982,-2.1743;2.2736,-3.5616,.7203;.8637,-1.8499,-2.9593;2.745,-2.5777,-1.509; 0.1864938 0.1069500 0.0827978 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 804 RedAO= T EigKep= 1.06D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 8.34D-07 NBFU= 801 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 827 827 827 827 827 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50232352348 -1928.50232352321 0.000000000276 -1928.50232352 2 1.921699348449e+03 -1.121876430748e+04 4.022789460490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.4939 275.89 0.0235 0.000 116 117 0.65501 116 118 -0.22069 -1928.33717490 2 Singlet-A 4.6679 265.61 0.0381 0.000 116 117 0.24280 116 118 0.63818 3 Singlet-A 4.9607 249.94 0.1447 0.000 115 117 0.12974 116 119 0.66908 4 Singlet-A 5.0747 244.32 0.0443 0.000 112 119 0.13834 114 122 -0.14138 115 117 0.25424 115 119 -0.10139 116 119 -0.12624 116 120 0.50496 116 121 0.19898 116 122 0.11413 5 Singlet-A 5.1502 240.73 0.1263 0.000 115 117 0.58547 115 120 -0.10762 116 120 -0.23359 116 121 -0.15293 6 Singlet-A 5.2645 235.51 0.0196 0.000 113 117 0.27647 114 117 0.47180 116 120 0.17659 116 121 -0.35263 7 Singlet-A 5.2806 234.79 0.0059 0.000 114 117 0.45025 115 118 -0.12646 116 120 -0.26188 116 121 0.38581 116 122 0.18252 8 Singlet-A 5.3210 233.01 0.0581 0.000 112 119 -0.11815 113 117 -0.33305 113 118 0.14562 113 119 0.10167 114 117 0.16522 115 118 0.42283 115 120 -0.12383 116 120 0.18288 116 121 0.13573 116 122 -0.10544 9 Singlet-A 5.3932 229.89 0.0170 0.000 113 117 -0.37669 115 117 -0.11637 115 118 -0.14860 115 119 -0.13428 116 121 -0.32429 116 122 0.37953 10 Singlet-A 5.4330 228.20 0.0138 0.000 113 117 0.25720 114 117 -0.11184 114 119 -0.11070 115 118 0.38181 116 120 -0.12492 116 122 0.40924 PT48809.900S 2024-10-10T05:54:14.000 -101.57304 -24.73072 -24.72465 -24.72296 -19.19607 -19.17167 -19.13489 -14.33676 -10.44870 -10.32835 -10.29472 -10.25861 -10.24878 -10.24106 -10.23599 -10.21595 -10.21501 -10.20817 -10.20662 -10.20591 -10.18656 -10.18566 -10.18297 -10.18190 -10.18090 -10.17978 -10.17941 -10.17826 -10.17472 -10.16559 -10.16295 -9.48763 -7.25237 -7.24230 -7.24208 -1.33272 -1.24704 -1.24028 -1.13771 -1.08900 -1.04915 -0.93707 -0.91284 -0.89504 -0.88024 -0.86218 -0.81769 -0.79774 -0.77133 -0.75878 -0.75597 -0.75197 -0.73854 -0.72831 -0.69792 -0.67892 -0.65003 -0.63963 -0.62831 -0.61825 -0.61374 -0.61072 -0.59940 -0.59124 -0.57023 -0.56104 -0.55749 -0.54397 -0.52075 -0.50788 -0.50438 -0.49629 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0.18631 0.19189 0.19475 0.19554 0.19825 0.20104 0.20237 0.20570 0.20729 0.20949 0.21116 0.21376 0.21771 0.21918 0.21980 0.22222 0.22364 0.22463 0.22549 0.23042 0.23143 0.23322 0.23487 0.23646 0.23941 0.24037 0.24148 0.24442 0.24737 0.25091 0.25209 0.25280 0.25716 0.25882 0.26169 0.26422 0.26575 0.26785 0.26958 0.27201 0.27377 0.27611 0.27683 0.27984 0.28168 0.28613 0.28906 0.29049 0.29279 0.29576 0.29871 0.30123 0.30448 0.30762 0.31009 0.31164 0.31358 0.31755 0.32445 0.32669 0.32982 0.33268 0.33469 0.33923 0.34388 0.34526 0.34862 0.35086 0.35369 0.35524 0.35877 0.36127 0.36358 0.36678 0.36971 0.37048 0.37217 0.37649 0.37950 0.38165 0.38550 0.38991 0.39283 0.39638 0.40099 0.40508 0.40665 0.41217 0.41620 0.41913 0.42210 0.42812 0.43466 0.43855 0.44521 0.44932 0.45692 0.46557 0.46868 0.47182 0.47393 0.48382 0.48749 0.49243 0.49468 0.50346 0.50625 0.51163 0.51883 0.52533 0.52845 0.53286 0.54386 0.54939 0.55267 0.55611 0.56240 0.56709 0.57163 0.57516 0.57910 0.58147 0.58666 0.59076 0.59616 0.59880 0.60526 0.60921 0.62001 0.62343 0.62435 0.62867 0.63218 0.63508 0.64251 0.64679 0.64988 0.65425 0.65867 0.66105 0.66787 0.66923 0.67411 0.67665 0.67928 0.68291 0.68711 0.68838 0.69594 0.69888 0.70228 0.70701 0.70962 0.71228 0.71666 0.72253 0.72449 0.73081 0.73256 0.73370 0.73929 0.74296 0.74680 0.75111 0.75685 0.75815 0.76160 0.76495 0.76961 0.77551 0.78093 0.78671 0.78783 0.79264 0.79639 0.80085 0.80880 0.80995 0.81937 0.82157 0.82914 0.83110 0.83561 0.83843 0.84174 0.84855 0.85185 0.85577 0.86349 0.87576 0.88041 0.88901 0.89578 0.90114 0.90642 0.91089 0.91226 0.92040 0.92583 0.93383 0.93538 0.93660 0.93963 0.94337 0.95141 0.95775 0.96463 0.96872 0.97631 0.97984 0.98836 0.99573 0.99984 1.00737 1.01302 1.02252 1.02952 1.03251 1.03980 1.04743 1.05211 1.05995 1.06224 1.06900 1.07458 1.07871 1.08576 1.09141 1.09681 1.09976 1.11548 1.11994 1.12788 1.13448 1.13976 1.14625 1.15739 1.16199 1.16540 1.17766 1.19476 1.19782 1.20668 1.21435 1.23566 1.25772 1.26275 1.27572 1.28610 1.29398 1.30860 1.31413 1.31608 1.32180 1.33478 1.34417 1.35452 1.35895 1.36572 1.37901 1.38335 1.39306 1.39445 1.40910 1.41535 1.42347 1.42926 1.43488 1.43946 1.44776 1.45429 1.46580 1.47271 1.47452 1.48638 1.48926 1.49588 1.50360 1.50396 1.51123 1.51929 1.51984 1.52515 1.52729 1.53565 1.53950 1.54104 1.54760 1.55459 1.55699 1.56501 1.57172 1.57630 1.58020 1.58820 1.58840 1.59644 1.60327 1.61284 1.62298 1.62716 1.63205 1.63538 1.63751 1.66142 1.66604 1.66947 1.67191 1.67788 1.68234 1.68390 1.69614 1.69897 1.70430 1.71597 1.72182 1.72315 1.72715 1.73531 1.74148 1.74427 1.75468 1.76433 1.76882 1.78129 1.78329 1.79336 1.80431 1.80695 1.81902 1.82413 1.82635 1.83346 1.84660 1.85105 1.85300 1.86471 1.87130 1.88516 1.89023 1.90483 1.90986 1.91874 1.92319 1.92794 1.93595 1.93816 1.94939 1.95134 1.95652 1.96465 1.97489 1.98272 1.98656 1.99040 1.99940 2.00208 2.00633 2.01292 2.01847 2.02253 2.02790 2.03683 2.04318 2.05456 2.05569 2.06851 2.08112 2.08214 2.09021 2.09232 2.09722 2.10345 2.11167 2.11691 2.12083 2.12736 2.14288 2.15122 2.17612 2.19079 2.19837 2.21298 2.22227 2.23546 2.24697 2.24896 2.26551 2.27991 2.29969 2.31973 2.33004 2.33717 2.34186 2.34728 2.35813 2.38900 2.39590 2.41052 2.41839 2.42558 2.43722 2.45623 2.45812 2.46541 2.48246 2.49273 2.49827 2.50459 2.51312 2.51979 2.52936 2.54354 2.56402 2.57627 2.60361 2.62025 2.62078 2.62841 2.63888 2.64389 2.65160 2.66012 2.66878 2.67139 2.68381 2.69547 2.71681 2.72125 2.72704 2.73150 2.73618 2.73932 2.74958 2.75763 2.76404 2.76817 2.77463 2.77980 2.78569 2.80051 2.80503 2.81012 2.82276 2.82602 2.82943 2.83605 2.84017 2.84736 2.85168 2.86086 2.87083 2.88049 2.88904 2.89683 2.89915 2.90595 2.90783 2.92071 2.92999 2.93984 2.94696 2.95238 2.96180 2.96711 2.97723 2.99094 2.99174 3.00950 3.01817 3.02052 3.03353 3.04608 3.06621 3.08709 3.09052 3.10700 3.10833 3.11887 3.12086 3.14419 3.14985 3.16377 3.16985 3.17836 3.18431 3.20606 3.22226 3.23356 3.24052 3.26331 3.28731 3.28975 3.32847 3.35647 3.36415 3.36837 3.38378 3.41327 3.42859 3.45673 3.46609 3.53079 3.54125 3.55045 3.56486 3.57482 3.59700 3.62215 3.65420 3.65666 3.68428 3.70179 3.70972 3.71369 3.73254 3.73623 3.74300 3.75632 3.76470 3.77350 3.78638 3.80360 3.82721 3.83692 3.84752 3.89019 3.89994 3.91697 3.92311 3.98037 3.99644 4.00514 4.01914 4.02667 4.04285 4.07791 4.10378 4.10467 4.14758 4.15398 4.16194 4.16731 4.17447 4.18534 4.18909 4.24076 4.24754 4.31404 4.32602 4.54035 4.55658 4.62997 4.69118 4.84303 4.85416 4.91765 4.93040 5.12434 5.14948 5.16033 5.25089 5.43087 5.44587 5.66777 5.88086 5.90081 6.31831 6.36376 6.37631 6.38790 6.40698 6.42360 6.49426 6.72396 6.75784 9.84904 23.48449 23.60149 23.63258 23.66101 23.77095 23.79538 23.87199 23.89647 23.94966 23.96290 23.96687 23.97036 23.98892 23.99458 24.02563 24.07197 24.07993 24.09253 24.10134 24.18339 24.19723 24.20246 24.35451 26.02010 26.24822 26.77215 35.88096 49.93270 49.98514 50.02539 66.74818 66.76136 66.81777 215.85541 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.047149 -0.085426 -0.128427 -0.079140 0.156068 -0.220561 -0.011067 -0.319285 0.259902 -0.235250 -0.151706 -0.512548 -0.512874 -0.412482 -0.424934 0.252633 0.637327 0.305201 0.912479 -0.491147 0.934339 -0.483503 -1.167633 -0.233369 -0.527566 -0.435330 -0.171955 0.197550 -0.212534 -0.340312 0.167249 0.210150 0.205939 0.158763 0.166416 0.168628 0.150896 0.172797 0.173447 0.198137 0.254849 0.201370 0.158007 0.169339 0.164914 0.162189 0.174790 0.166676 0.165320 0.158826 -0.00000 0.2673 2.4680 -4.8061 5.4093 -191.0084 -185.6180 -203.1901 12.6546 1.2852 -12.3946 2.2638 7.6542 -9.9179 12.6546 1.2852 -12.3946 -88.7927 55.2254 -35.3249 62.4045 -26.2942 -70.3731 110.4706 -48.9284 -23.3038 16.9078 -9376.0537 -5663.4871 -1983.6280 164.5552 168.7515 54.9431 -236.7600 160.7429 -139.2349 -2510.7766 -2221.1651 -1359.7125 -122.4461 139.8273 148.7233 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cyhalothrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5023235 RMSD=3.352e-10 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.352431669 -0.3385194754 -2.2964363461 0 5.2171870549 -0.8770441401 -1.179889766 0 4.6795135462 -0.3970072742 0.8720671307 0 4.4771039636 1.1002391538 -0.690112728 0 -1.95080907 -1.6145591037 -0.1778473665 0 -2.2511559022 -1.5700626312 2.0566882104 0 -1.678383826 3.392428662 0.1356727715 0 -3.9299222685 -1.9375350092 -2.8197357915 0 0.5207549141 -3.3309999572 0.5776505213 0 0.8732432039 -1.9585830123 0.0220149722 0 -0.0873271134 -2.0814671767 1.2100878428 0 -0.3192408185 -4.2374786653 -0.301206058 0 1.5217516422 -4.0875417101 1.4312608516 0 2.1977421284 -1.3701967638 0.2301500335 0 -1.5197082838 -1.7349718988 1.1040939524 0 2.9107832596 -0.6943549939 -0.6713685112 0 -3.329643821 -1.2428276979 -0.3658432854 0 4.3102856342 -0.2140901318 -0.4128840501 0 -3.5661083732 0.2469531816 -0.1431946189 0 -3.649367166 -1.6402528323 -1.7429553963 0 -2.4876769374 1.1255031491 -0.1490285992 0 -4.8631928754 0.7108505898 0.0750406286 0 -2.7112597076 2.4759172023 0.1109882116 0 -5.0728978791 2.0723930399 0.2888692524 0 -4.0004445499 2.9610608974 0.3176326329 0 -0.4136666506 2.965158093 0.5350036911 0 0.6624031038 3.2775527257 -0.2875583894 0 -0.2301761101 2.2973857667 1.7452604122 0 1.9488239913 2.9105755241 0.1078680792 0 1.0585933849 1.9297680244 2.1253248411 0 2.1500556843 2.2337316539 1.3099958742 0 0.3948943402 -1.7237505361 -0.9196350686 0 0.3043936855 -1.8257156114 2.1867956012 0 -0.98371033 -3.6856768573 -0.964807689 0 0.3406791462 -4.8550558687 -0.9179300082 0 -0.9254691005 -4.9074132822 0.3170930277 0 2.0665591474 -3.4436272557 2.1235887032 0 0.999854738 -4.8457891187 2.0225647177 0 2.2491918946 -4.5989676063 0.7931564934 0 2.6618164051 -1.5094215292 1.1992827945 0 -3.9647256985 -1.8225549991 0.3099992489 0 -1.4832462262 0.7668310268 -0.326170321 0 -5.697499492 0.0183300354 0.0861783213 0 -6.0775483073 2.4423372698 0.4590141299 0 -4.1464652665 4.0170875059 0.511294223 0 0.4840038905 3.794378117 -1.2232405355 0 -1.0845709953 2.0640484259 2.3694754674 0 2.7907262188 3.142508629 -0.5333775262 0 1.2078175724 1.4066247066 3.0635724758 0 3.1494680829 1.941462044 1.6087922548 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3524,-.3385,-2.2964;5.2172,-.877,-1.1799;4.6795,-.397,.8721;4.4771,1.1002,-.6901;-1.9508,-1.6146,-.1778;-2.2512,-1.5701,2.0567;-1.6784,3.3924,.1357;-3.9299,-1.9375,-2.8197;.5208,-3.331,.5777;.8732,-1.9586,.022;-.0873,-2.0815,1.2101;-.3192,-4.2375,-.3012;1.5218,-4.0875,1.4313;2.1977,-1.3702,.2301;-1.5197,-1.735,1.1041;2.9108,-.6944,-.6714;-3.3296,-1.2428,-.3658;4.3103,-.2141,-.4129;-3.5661,.247,-.1432;-3.6494,-1.6403,-1.743;-2.4877,1.1255,-.149;-4.8632,.7109,.075;-2.7113,2.4759,.111;-5.0729,2.0724,.2889;-4.0004,2.9611,.3176;-.4137,2.9652,.535;.6624,3.2776,-.2876;-.2302,2.2974,1.7453;1.9488,2.9106,.1079;1.0586,1.9298,2.1253;2.1501,2.2337,1.31;.3949,-1.7238,-.9196;.3044,-1.8257,2.1868;-.9837,-3.6857,-.9648;.3407,-4.8551,-.9179;-.9255,-4.9074,.3171;2.0666,-3.4436,2.1236;.9999,-4.8458,2.0226;2.2492,-4.599,.7932;2.6618,-1.5094,1.1993;-3.9647,-1.8226,.31;-1.4832,.7668,-.3262;-5.6975,.0183,.0862;-6.0775,2.4423,.459;-4.1465,4.0171,.5113;.484,3.7944,-1.2232;-1.0846,2.064,2.3695;2.7907,3.1425,-.5334;1.2078,1.4066,3.0636;3.1495,1.9415,1.6088; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyhalothrin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3345.8333143213 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0630248049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.121459 0.000000 3.931685 2.174869 0.000000 3.027298 2.167315 2.173275 0.000000 4.963323 7.275176 6.822458 6.996471 0.000000 6.454410 8.168957 7.128363 7.742410 2.255069 0.000000 6.006880 8.216325 7.438075 6.620127 5.024185 5.352073 0.000000 6.503742 9.353253 9.493420 9.189203 3.316742 5.170378 6.497105 0.000000 4.535455 5.582770 5.098065 6.074191 3.102511 3.601658 7.087739 5.769966 0.000000 3.191837 4.635100 4.201048 4.780307 2.851941 3.748695 5.929338 5.580895 1.522008 0.000000 4.613675 5.941422 5.066994 5.879460 2.370007 2.379164 5.800807 5.570075 1.526785 1.532747 0.000000 5.130367 6.535797 6.411968 7.186613 3.091430 4.050564 7.762320 4.966866 1.516471 2.592268 2.643138 0.000000 5.351722 5.548121 4.889192 6.336198 4.556704 4.578612 8.238287 7.239769 1.517564 2.634199 2.581160 2.532425 0.000000 2.733482 3.368747 2.741960 3.485029 4.175722 4.813406 6.141326 6.868184 2.603419 1.464178 2.586064 3.852123 3.046899 0.000000 5.339209 7.165081 6.346207 6.871634 1.357837 1.212290 5.220465 4.609404 2.643471 2.635738 1.477501 3.111034 3.859029 3.836180 0.000000 1.754771 2.368854 2.366224 2.382075 4.972466 5.903793 6.197868 7.277103 3.771496 2.496122 3.801661 4.808721 4.226603 1.333389 4.885121 0.000000 6.068850 8.593299 8.148278 8.157231 1.440386 2.671868 4.946087 2.620027 4.480649 4.281004 3.701283 4.246721 5.904068 5.560884 2.383021 6.271929 0.000000 2.719640 1.360248 1.349403 1.353568 6.420114 7.140726 7.012279 8.755811 5.005680 3.878873 5.045803 6.134545 5.116681 2.492572 6.213142 1.502024 7.709023 0.000000 6.325215 8.915402 8.332810 8.106817 2.464877 3.141676 3.679033 3.473935 5.479399 4.959791 4.399413 5.538704 6.866810 5.998044 3.109905 6.566213 1.524774 7.894484 0.000000 6.166234 8.917136 8.817837 8.640504 2.309832 4.049347 5.722054 1.151757 5.062979 4.865230 4.647931 4.462507 6.542579 6.176954 3.556699 6.714059 1.468539 8.195066 2.475422 0.000000 5.493758 8.027316 7.397925 6.985813 2.792311 3.491018 2.423832 4.312186 5.425785 4.564715 4.230075 5.786782 6.763776 5.322166 3.269495 5.720847 2.522877 6.933717 1.391006 3.396989 0.000000 7.667484 10.281552 9.639805 9.379671 3.735433 3.994024 4.163838 4.032948 6.751005 6.327352 5.647501 6.728672 8.101322 7.362854 4.268476 7.935139 2.522501 9.232892 1.394724 3.210322 2.421822 0.000000 6.273573 8.704538 7.965957 7.362528 4.170576 4.513025 1.381099 5.436253 6.662130 5.702751 5.372411 7.138721 7.920890 6.237395 4.487498 6.501544 3.799846 7.537419 2.400761 4.610858 1.393275 2.783445 0.000000 8.223857 10.804734 10.077082 9.649146 4.853749 4.935068 3.645365 5.200898 7.782609 7.188642 6.554320 7.922116 9.096112 8.044693 5.271221 8.503888 3.802403 9.683212 2.406102 4.465254 2.787781 1.394094 2.402459 0.000000 7.620999 10.096453 9.323395 8.737679 5.038135 5.159012 2.368787 5.817585 7.752347 6.931314 6.444847 8.108834 9.023171 7.562074 5.368920 7.880689 4.311588 8.926560 2.787004 5.053847 2.423945 2.422113 1.392862 1.393095 0.000000 5.155835 7.029217 6.112140 5.375730 4.883111 5.124463 1.393390 6.903241 6.365263 5.114931 5.102025 7.251630 7.368154 5.070275 4.861935 5.089139 5.198230 5.772507 4.217402 6.071957 2.855477 5.009167 2.387065 4.750373 3.593361 0.000000 4.468531 6.229204 5.566354 4.410747 5.547402 6.122393 2.381513 7.395844 6.666455 5.249515 5.614636 7.578886 7.611664 4.922079 5.641251 4.580237 6.031286 5.051170 5.204391 6.700325 3.817527 6.103413 3.490424 5.888833 4.712597 1.390009 0.000000 5.472949 6.950343 5.668093 5.433478 4.686388 4.374758 2.426355 7.243056 5.797063 4.722328 4.413748 6.848387 6.628359 4.652043 4.281810 4.965504 5.157186 5.619688 4.347296 6.274035 3.171427 5.174125 2.976322 5.061981 4.085769 1.394385 2.426886 0.000000 4.062043 5.165906 4.356693 3.210341 5.980436 6.443124 3.659179 8.163008 6.420073 4.987279 5.502844 7.510402 7.134942 4.289746 5.882541 3.811574 6.733304 3.951104 6.129633 7.448176 4.789052 7.158452 4.680312 7.073888 5.953179 2.401413 1.394960 2.793760 0.000000 5.135282 6.008040 4.482812 4.505665 5.188773 4.817465 3.686344 8.018413 5.510013 4.424651 4.270925 6.769151 6.074887 3.972293 4.595745 4.258887 5.960529 4.648885 5.419032 7.062120 4.289004 6.384119 4.309017 6.402195 5.470391 2.401813 2.792042 1.393025 2.413426 0.000000 4.434387 5.028295 3.675694 3.271146 5.817225 5.864901 4.168760 8.451052 5.844415 4.567784 4.861770 7.111256 6.353579 3.762531 5.409267 3.616380 6.702388 3.691441 6.223631 7.613250 4.986531 7.282166 5.012850 7.296560 6.272356 2.776377 2.419680 2.420539 1.394175 1.395867 0.000000 2.765212 4.902974 4.829949 4.969108 2.462620 3.985436 5.620271 4.728649 2.200217 1.081974 2.212740 2.685381 3.519095 2.167318 2.785912 2.729650 3.796071 4.226838 4.491779 4.128060 4.125688 5.879128 5.324245 6.765201 6.541964 4.975501 5.048179 4.864352 4.994741 4.802132 4.869652 0.000000 5.148357 6.030762 4.786585 5.852292 3.274456 2.571599 5.947062 6.557994 2.214055 2.242213 1.082964 3.520749 2.677434 2.760567 2.123164 4.030179 4.479057 5.040123 4.970472 5.577595 4.686302 6.131690 5.648645 6.907434 6.703628 5.118251 5.682776 4.180991 5.427573 3.830960 4.544707 3.109421 0.000000 4.909841 6.810713 6.801585 7.266426 2.417461 3.900215 7.196750 3.895757 2.183664 2.721204 2.847308 1.089207 3.489983 4.112300 2.893596 4.919471 3.439429 6.354756 4.775919 3.448913 5.106355 5.954924 6.488991 7.172763 7.411104 6.841636 7.187136 6.611303 7.298009 6.727046 7.073515 2.398280 3.879597 0.000000 5.132887 6.298693 6.473312 7.254478 4.037259 5.133921 8.556150 5.510611 2.142880 3.091387 3.521994 1.094187 2.739107 4.112300 4.157469 4.896699 5.179214 6.127921 6.472534 5.190000 6.660172 7.684113 8.007257 8.874273 9.025722 7.989731 8.163345 7.653488 7.996463 7.470652 7.647771 3.131775 4.337919 1.767386 0.000000 6.200803 7.497804 7.215787 8.142122 3.484132 3.990181 8.335896 5.261807 2.155118 3.466704 3.079918 1.094815 2.811129 4.719524 3.322179 5.783057 4.435724 7.069178 5.809676 4.726284 6.249307 6.865067 7.599019 8.119092 8.447980 7.892199 8.359462 7.377820 8.332244 7.345288 7.838409 3.661771 3.808571 1.771807 1.769507 0.000000 5.409255 5.237058 4.204251 5.862965 4.978087 4.707163 8.044133 7.915969 2.189091 2.836542 2.707248 3.493118 1.091219 2.810949 4.101242 4.010361 6.337176 4.679521 7.105324 7.132611 6.839796 8.335328 7.868870 9.206765 9.005001 7.053202 7.277331 6.194946 6.667300 5.467118 5.735966 3.874745 2.393086 4.347519 3.771157 3.789239 0.000000 6.387387 6.617593 5.886866 7.403049 4.897865 4.615259 8.865752 7.497234 2.147533 3.514853 3.079539 2.740432 1.094055 4.089918 4.107185 5.305029 6.118037 6.192172 7.174577 6.787479 7.248105 8.309297 8.428160 9.367244 9.426383 8.076000 8.452173 7.253607 8.045359 6.776591 7.207658 4.332394 3.103463 3.768924 3.013488 2.572801 1.764688 0.000000 5.263807 5.153118 4.854808 6.296399 5.243048 5.569911 8.928637 7.636600 2.154456 3.075634 3.459908 2.815164 1.094488 3.277893 4.743813 4.222385 6.612894 4.992974 7.627412 7.069573 7.489673 8.904823 8.667493 9.918385 9.820291 8.023307 8.107121 7.390092 7.546726 6.768795 6.852936 3.826088 3.662703 3.791595 2.576008 3.224941 1.771501 1.770087 0.000000 3.699565 3.548279 2.327152 3.698028 4.814962 4.987596 6.633004 7.732193 2.879014 2.187853 2.808050 4.310506 2.828474 1.083497 4.188685 2.055640 6.198249 2.644696 6.608642 6.964547 5.939533 7.925862 6.777703 8.572284 8.071446 5.470075 5.396617 4.811808 4.608245 3.905881 3.779597 3.110416 2.575396 4.765421 4.589503 5.019285 2.224820 3.817232 3.143325 0.000000 6.993021 9.349935 8.779008 8.989296 2.082575 2.459877 5.696824 3.132040 4.739892 4.848441 3.988911 4.415313 6.040598 6.179564 2.572230 7.036231 1.093698 8.460823 2.155724 2.085020 3.329178 2.698257 4.481924 4.049582 4.783755 5.965136 6.912199 5.742887 7.577166 6.527562 7.405674 4.530789 4.663449 3.739359 5.407438 4.330529 6.503336 6.059693 6.823099 6.693276 0.000000 4.451536 6.951760 6.385131 5.980752 2.431385 3.424729 2.673040 4.417883 4.650283 3.619690 3.524412 5.137961 5.973568 4.292558 2.882014 4.643460 2.729375 5.876626 2.154546 3.534602 1.081160 3.404136 2.149442 3.868897 3.400796 2.591961 3.302881 2.864194 4.069783 3.717956 4.246142 3.175312 4.028890 4.525729 5.939907 5.737765 6.027470 6.571442 6.631424 4.968891 3.642440 0.000000 8.402713 11.024292 10.415014 10.261370 4.095574 4.275884 5.247884 3.923528 7.079989 6.861994 6.094781 6.869326 8.413383 8.017704 4.643723 8.670890 2.720585 10.022916 2.155854 3.208033 3.403545 1.084332 3.867555 2.156475 3.404883 6.066641 7.156156 6.151282 8.175073 7.311396 8.245596 6.415900 6.620862 6.086382 7.824176 6.862109 8.741670 8.500812 9.217872 8.570367 2.538003 4.300025 0.000000 9.294635 11.885931 11.133143 10.701514 5.821853 5.770026 4.512191 5.877566 8.768301 8.238481 7.543982 8.851891 10.066476 9.114177 6.216104 9.586799 4.670312 10.757505 3.389646 5.235673 3.871814 2.149451 3.384398 1.084034 2.145559 5.688468 6.832415 5.988923 8.047683 7.346008 8.274126 7.819813 7.869605 8.094876 9.815374 8.976798 10.185375 10.278673 10.909914 9.619818 4.761883 4.952923 2.481785 0.000000 8.312059 10.700029 9.874831 9.182447 6.083689 6.098909 2.573464 6.826433 8.705271 7.819559 7.359163 9.134860 9.932776 8.327715 6.351177 8.567446 5.394745 9.501242 3.870282 6.110176 3.398362 3.411044 2.143657 2.165545 1.083522 3.878260 4.930547 4.451670 6.208033 5.835635 6.592758 7.458467 7.533644 8.456623 10.044505 9.489955 9.841922 10.359495 10.734071 8.795927 5.845936 4.284653 4.310045 2.492319 0.000000 4.660860 6.650345 6.289700 4.846386 6.023102 6.856840 2.585368 7.408534 7.349529 5.899045 6.385379 8.124412 8.381406 5.632235 6.324955 5.132499 6.375930 5.600440 5.491278 6.847633 4.136147 6.307629 3.705161 6.010896 4.814456 2.141224 1.083714 3.400447 2.167638 3.875540 3.410078 5.527193 6.576174 7.627070 8.656007 8.948766 8.129850 9.244125 8.810789 6.224289 7.327480 3.720329 7.360985 6.907385 4.949692 0.000000 6.273440 7.807700 6.443888 6.420455 4.557562 3.829559 2.665911 7.143991 5.907136 5.052244 4.418594 6.886764 6.746497 5.210022 4.027790 5.728733 4.843320 6.483511 3.971571 6.100173 3.031903 4.623155 2.813631 4.498416 3.676549 2.151139 3.403578 1.083550 3.877236 2.161202 3.407946 5.230152 4.134351 6.647327 7.791815 7.269035 6.350163 7.225720 7.615415 5.307962 5.257606 3.017983 5.538729 5.359364 4.079509 4.285099 0.000000 3.926581 4.739461 4.250996 2.653168 6.725939 7.371387 4.525818 8.729341 6.949350 5.477804 6.213919 8.011867 7.598929 4.615096 6.712002 3.841221 7.531147 3.686507 6.996130 8.112502 5.663707 8.053919 5.579552 7.978585 6.846688 3.382458 2.146724 3.877148 1.083415 3.397017 2.152756 5.437801 6.185826 7.813874 8.373270 8.907000 7.138702 8.576302 7.872954 4.965801 8.426107 4.894243 9.066108 8.951054 7.069714 2.494356 4.960601 0.000000 5.751988 6.268745 4.484245 4.987209 5.441624 4.673220 4.565761 8.496652 5.394159 4.548366 4.156873 6.746076 5.740110 4.088884 4.598759 4.611290 6.274476 4.933333 5.866734 7.481873 4.904744 6.802396 5.021982 6.898522 6.089536 3.384065 3.876587 2.144581 3.398109 1.084553 2.155678 5.130890 3.468852 6.852895 7.470805 7.208407 5.014574 6.341894 6.504336 3.754066 6.690663 4.375102 7.646937 7.805958 6.480508 4.960044 2.483752 4.296154 0.000000 4.591775 4.471710 2.890025 2.784823 6.469173 6.457411 5.252003 9.207402 5.980990 4.786378 5.178781 7.338893 6.247389 3.711269 5.964235 3.493370 7.484503 3.175071 7.144213 8.383738 5.960967 8.250426 6.072659 8.328664 7.336752 3.859651 3.400996 3.401073 2.152557 2.153764 1.083294 5.235877 4.756066 7.441188 7.776006 8.073456 5.516964 7.131537 6.652291 3.509145 8.152695 5.156150 9.180720 9.311858 7.664422 4.307947 4.303574 2.481955 2.484440 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4243,.0566,2.2383;5.3021,.071,1.0292;4.6349,-.4582,-.972;4.2551,-1.7974,.6969;-1.6976,1.8336,.1202;-2.0696,1.6849,-2.099;-2.1999,-3.1653,.1602;-3.5225,2.6352,2.7712;.982,3.0941,-.8053;1.1385,1.7245,-.1601;.1718,1.9132,-1.3345;.3171,4.1764,.0231;2.0598,3.6281,-1.7306;2.351,.9265,-.352;-1.2927,1.7992,-1.1754;2.9802,.2115,.5812;-3.1105,1.6921,.3618;4.2818,-.4948,.3298;-3.5776,.2449,.251;-3.3236,2.2262,1.713;-2.6457,-.7868,.2981;-4.9362,-.0275,.0924;-3.08,-2.1012,.1398;-5.3571,-1.3519,-.0193;-4.4338,-2.3949,-.0058;-.8977,-2.9658,-.2939;.143,-3.3837,.5273;-.652,-2.4176,-1.5522;1.4575,-3.2467,.0811;.6654,-2.2792,-1.9832;1.7224,-2.6918,-1.1702;.6591,1.6303,.8053;.4899,1.5347,-2.298;-.4029,3.7796,.7376;1.0819,4.7253,.5808;-.1988,4.8883,-.6293;2.4788,2.8626,-2.3858;1.6415,4.4159,-2.3641;2.8758,4.0634,-1.1453;2.8009,.9268,-1.3376;-3.6704,2.3156,-.341;-1.5935,-.5759,.4291;-5.6554,.7828,.0484;-6.4111,-1.5734,-.1425;-4.7446,-3.4265,-.1205;-.0832,-3.8025,1.5009;-1.4797,-2.0982,-2.1743;2.2736,-3.5616,.7203;.8637,-1.8499,-2.9593;2.745,-2.5777,-1.509; 0.1864938 0.1069500 0.0827978 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1388 RedAO= T EigKep= 1.30D-06 NBF= 1388 NBsUse= 1381 1.00D-06 EigRej= 9.98D-07 NBFU= 1381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1537 1533 1533 1537 1537 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50768525733 -1928.55696878272 -0.049283525389 -1928.60631233538 -0.049343552664 -1928.60710548425 -0.000793148869 -1928.60719687174 -0.000091387485 -1928.60720302026 -0.000006148525 -1928.60720442899 -0.000001408734 -1928.60720452993 -0.000000100934 -1928.60720455488 -0.000000024953 -1928.60720455577 -0.000000000886 -1928.60720455574 0.000000000024 -1928.60720455594 -0.000000000195 -1928.60720456 12 1.921214327954e+03 -1.121896798277e+04 4.023373275239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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. PT46609.400S 2024-10-10T07:32:05.000 -101.57055 -24.72816 -24.72235 -24.72082 -19.19486 -19.17109 -19.13278 -14.33450 -10.44331 -10.32462 -10.29220 -10.25537 -10.24662 -10.23903 -10.23417 -10.21458 -10.21247 -10.20635 -10.20462 -10.20402 -10.18496 -10.18372 -10.18117 -10.18008 -10.17931 -10.17801 -10.17793 -10.17658 -10.17309 -10.16424 -10.16172 -9.48516 -7.24916 -7.24027 -7.23999 -1.32640 -1.24204 -1.23558 -1.13340 -1.08574 -1.04497 -0.93312 -0.90971 -0.89182 -0.87786 -0.86012 -0.81506 -0.79480 -0.76912 -0.75690 -0.75428 -0.74970 -0.73635 -0.72610 -0.69712 -0.67634 -0.64752 -0.63672 -0.62607 -0.61661 -0.61002 -0.60697 -0.59731 -0.58926 -0.56844 -0.55914 -0.55516 -0.54199 -0.51923 -0.50633 -0.50220 -0.49476 -0.49002 -0.48711 -0.48653 -0.48249 -0.47735 -0.47544 -0.45815 -0.45629 -0.45244 -0.44587 -0.44389 -0.43972 -0.43304 -0.42945 -0.42701 -0.42204 -0.42046 -0.41508 -0.40609 -0.40242 -0.40042 -0.39443 -0.38863 -0.38497 -0.38391 -0.38047 -0.37446 -0.37109 -0.36797 -0.36312 -0.36060 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4.01936 4.02642 4.05916 4.07298 4.08221 4.09697 4.12140 4.13426 4.15496 4.16178 4.17727 4.18822 4.19856 4.20336 4.21609 4.21911 4.22762 4.23773 4.24641 4.25756 4.26240 4.26602 4.27609 4.28184 4.28667 4.30034 4.31406 4.31487 4.32765 4.33436 4.34211 4.34321 4.34581 4.35587 4.36066 4.36146 4.36607 4.37972 4.38177 4.38354 4.38661 4.39144 4.40163 4.40671 4.40899 4.41450 4.41735 4.43257 4.44209 4.44964 4.45818 4.46421 4.47419 4.47944 4.48502 4.49091 4.49407 4.50299 4.51365 4.52692 4.53027 4.54341 4.54929 4.55282 4.55860 4.55864 4.56850 4.57372 4.58503 4.59269 4.60079 4.60500 4.60636 4.61137 4.61904 4.63308 4.64019 4.65084 4.65437 4.66190 4.66706 4.68803 4.70164 4.70844 4.71726 4.72289 4.72901 4.73116 4.75007 4.75252 4.75528 4.76841 4.77567 4.78243 4.78956 4.79277 4.79860 4.80995 4.82121 4.83193 4.84271 4.85868 4.87280 4.87841 4.88805 4.89635 4.92164 4.93567 4.94240 4.95322 4.96649 4.98573 4.99985 5.01277 5.02674 5.05395 5.09220 5.09612 5.12995 5.16381 5.16820 5.17825 5.18455 5.21285 5.22573 5.23327 5.23991 5.25704 5.26677 5.27630 5.30872 5.31428 5.33022 5.35658 5.35997 5.37233 5.39565 5.45339 5.46968 5.48507 5.49435 5.51360 5.53551 5.56279 5.56990 5.57745 5.62256 5.64673 5.65516 5.67815 5.68914 5.71001 5.72295 5.75382 5.75689 5.77572 5.78216 5.78744 5.79599 5.80300 5.80883 5.84657 5.86726 5.87043 5.88742 5.90501 5.93243 5.94307 5.94903 5.95505 5.98218 5.98275 5.99617 6.00394 6.00828 6.02210 6.10734 6.14565 6.21927 6.22621 6.29090 6.34734 6.40183 6.47555 6.49588 6.51500 6.52955 6.54237 6.54334 6.55189 6.58875 6.59269 6.59435 6.60576 6.61312 6.61833 6.62648 6.64792 6.65466 6.67195 6.68367 6.71790 6.74043 6.74691 6.77532 6.79763 6.82514 6.82852 6.84238 6.86537 6.87477 6.92177 6.96233 7.03904 7.04480 7.07292 7.09334 7.10288 7.12625 7.14247 7.14784 7.16635 7.18058 7.19385 7.19671 7.20088 7.21091 7.22749 7.23699 7.25059 7.25352 7.25564 7.26364 7.28093 7.29099 7.29956 7.30536 7.31714 7.32118 7.32524 7.32874 7.34069 7.34845 7.35861 7.36689 7.37113 7.37663 7.39326 7.41175 7.42347 7.43193 7.43604 7.45183 7.45930 7.46292 7.46724 7.47883 7.48282 7.48864 7.50083 7.50382 7.51299 7.53912 7.56108 7.57389 7.57932 7.60428 7.61279 7.63687 7.64244 7.65130 7.65288 7.67631 7.67768 7.68426 7.69223 7.70024 7.70352 7.71597 7.73105 7.75646 7.78177 7.82428 7.87094 7.87418 7.88972 7.91296 7.92094 7.92877 7.95173 7.95923 7.96060 7.96857 7.97622 7.97949 7.98660 8.00861 8.01695 8.03320 8.03826 8.06110 8.09082 8.09816 8.11514 8.12023 8.12579 8.16748 8.20306 8.21920 8.24080 8.26310 8.27118 8.28677 8.30040 8.31536 8.32994 8.35705 8.36509 8.41581 8.46096 8.46875 8.49211 8.50614 8.59471 8.61021 8.63132 8.70566 8.72033 8.74481 8.87537 8.90500 9.04006 9.10176 9.12949 9.38482 9.39713 10.12819 10.19798 10.20163 10.89014 10.90023 11.18073 14.42227 14.45735 14.47619 14.47917 14.49325 14.50196 14.58591 14.63152 14.68870 14.80969 14.97194 15.06173 15.11324 15.12048 15.24514 19.28864 19.29228 19.31274 19.34671 19.35265 19.36221 19.36604 19.37819 19.40170 19.44542 19.45267 19.46273 19.62381 19.84880 19.85934 23.98231 24.09449 24.23534 24.34259 24.45016 24.46095 24.58580 24.61376 24.66978 24.76125 24.96860 24.97732 24.98350 24.99286 25.15725 25.25539 25.38721 25.39716 25.40905 25.41701 25.74413 25.80632 25.81409 26.29634 26.82764 28.43017 37.01800 50.25961 50.29794 50.50965 66.97914 67.03295 67.04669 216.15802 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.842067 -0.455110 -0.494470 -0.452657 -0.398562 -0.776543 -0.850289 -1.161931 0.077921 0.103573 0.081261 -0.483037 -0.495603 0.031648 0.395139 0.418063 1.121472 1.303008 0.596668 0.733605 -0.622502 -0.524343 0.306747 -0.178392 -0.256349 0.511172 -0.374299 -0.192858 -0.060864 -0.025833 -0.179740 0.169823 0.150218 0.183152 0.152804 0.161946 0.165838 0.154074 0.159987 0.188925 0.192005 0.219034 0.162405 0.154757 0.159826 0.162265 0.161747 0.148016 0.152230 0.146119 -0.00000 0.3883 2.2593 -4.7173 5.2448 -190.5049 -184.6197 -202.6731 12.9586 1.5350 -12.3809 2.0944 7.9795 -10.0739 12.9586 1.5350 -12.3809 -79.0550 50.7474 -35.1138 62.3797 -27.4371 -69.0158 110.6636 -49.1049 -23.0926 17.4905 -9351.6340 -5644.2538 -1982.1238 164.4557 175.5373 57.8450 -235.4524 162.6130 -139.1307 -2504.1135 -2209.6895 -1357.4391 -123.2514 140.5375 148.0984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES19 APULGAR 2024-10-10T00:00:00.000 0 Single Point CyhalothrinCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6072046 RMSD=3.734e-09 Dipole=0.0511188,-1.032169,1.786018 Quadrupole=-1.3743357,9.9256148,-8.5512791,-8.4753416,-3.2814078,-7.506503 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.352431669 -0.3385194754 -2.2964363461 0 5.2171870549 -0.8770441401 -1.179889766 0 4.6795135462 -0.3970072742 0.8720671307 0 4.4771039636 1.1002391538 -0.690112728 0 -1.95080907 -1.6145591037 -0.1778473665 0 -2.2511559022 -1.5700626312 2.0566882104 0 -1.678383826 3.392428662 0.1356727715 0 -3.9299222685 -1.9375350092 -2.8197357915 0 0.5207549141 -3.3309999572 0.5776505213 0 0.8732432039 -1.9585830123 0.0220149722 0 -0.0873271134 -2.0814671767 1.2100878428 0 -0.3192408185 -4.2374786653 -0.301206058 0 1.5217516422 -4.0875417101 1.4312608516 0 2.1977421284 -1.3701967638 0.2301500335 0 -1.5197082838 -1.7349718988 1.1040939524 0 2.9107832596 -0.6943549939 -0.6713685112 0 -3.329643821 -1.2428276979 -0.3658432854 0 4.3102856342 -0.2140901318 -0.4128840501 0 -3.5661083732 0.2469531816 -0.1431946189 0 -3.649367166 -1.6402528323 -1.7429553963 0 -2.4876769374 1.1255031491 -0.1490285992 0 -4.8631928754 0.7108505898 0.0750406286 0 -2.7112597076 2.4759172023 0.1109882116 0 -5.0728978791 2.0723930399 0.2888692524 0 -4.0004445499 2.9610608974 0.3176326329 0 -0.4136666506 2.965158093 0.5350036911 0 0.6624031038 3.2775527257 -0.2875583894 0 -0.2301761101 2.2973857667 1.7452604122 0 1.9488239913 2.9105755241 0.1078680792 0 1.0585933849 1.9297680244 2.1253248411 0 2.1500556843 2.2337316539 1.3099958742 0 0.3948943402 -1.7237505361 -0.9196350686 0 0.3043936855 -1.8257156114 2.1867956012 0 -0.98371033 -3.6856768573 -0.964807689 0 0.3406791462 -4.8550558687 -0.9179300082 0 -0.9254691005 -4.9074132822 0.3170930277 0 2.0665591474 -3.4436272557 2.1235887032 0 0.999854738 -4.8457891187 2.0225647177 0 2.2491918946 -4.5989676063 0.7931564934 0 2.6618164051 -1.5094215292 1.1992827945 0 -3.9647256985 -1.8225549991 0.3099992489 0 -1.4832462262 0.7668310268 -0.326170321 0 -5.697499492 0.0183300354 0.0861783213 0 -6.0775483073 2.4423372698 0.4590141299 0 -4.1464652665 4.0170875059 0.511294223 0 0.4840038905 3.794378117 -1.2232405355 0 -1.0845709953 2.0640484259 2.3694754674 0 2.7907262188 3.142508629 -0.5333775262 0 1.2078175724 1.4066247066 3.0635724758 0 3.1494680829 1.941462044 1.6087922548