Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF5 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8676,-.9203,1.65;-4.8877,-.6272,-1.0347;2.2973,-1.4649,-.8724;1.5654,-1.0913,1.205;1.2876,3.4573,-.8943;4.7322,-2.1389,1.4127;-.6371,-3.1652,.2788;-1.2013,-1.7744,.2778;.0999,-2.0478,-.4403;-.1098,-3.7186,1.5789;-1.2645,-4.2121,-.6085;-2.3799,-1.4242,-.5329;1.3517,-1.4862,.0892;-3.5485,-1.0427,-.0366;3.55,-.8937,-.5624;3.5064,.6084,-.3453;4.1804,-1.5857,.571;2.4004,1.3392,-.749;4.6048,1.2567,.2091;2.3714,2.7106,-.5303;4.5784,2.632,.3764;3.4559,3.3676,.0269;.0285,3.0226,-.5747;-.2471,2.3235,.5957;-.9917,3.3587,-1.4538;-1.558,1.9674,.8776;-2.2982,3.0008,-1.1535;-2.5884,2.3022,.0098;-1.1056,-1.2439,1.2196;.0529,-2.0936,-1.5226;.2133,-2.949,2.2765;.7309,-4.3925,1.4038;-.8951,-4.2945,2.072;-1.5585,-3.8236,-1.5831;-2.1551,-4.628,-.1332;-.5661,-5.0332,-.7788;-2.2953,-1.4798,-1.6119;4.1725,-1.109,-1.436;1.5523,.8652,-1.2268;5.4822,.6992,.5135;5.4343,3.135,.8065;3.4216,4.4378,.186;.5402,2.0634,1.2919;-.7635,3.902,-2.3623;-1.7696,1.4287,1.7921;-3.0917,3.2668,-1.8399;-3.6091,2.029,.2411; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499874/Gau-3079098.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499874/" 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 Cypermethrin CONF5 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 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 (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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7209 1.7211 1.3488 1.4112 1.2027 1.3655 1.3699 1.1484 1.5008 1.5195 1.5082 1.509 1.5111 1.4727 1.0852 1.4707 1.0843 1.0878 1.0917 1.0915 1.0896 1.0918 1.0912 1.3258 1.0837 1.5184 1.47 1.0942 1.3858 1.3908 1.389 1.0826 1.3857 1.0831 1.3851 1.3869 1.0819 1.0824 1.3908 1.3879 1.3874 1.0827 1.3876 1.0829 1.3881 1.0823 1.3876 1.0824 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.1676 119.5931 118.1659 119.0948 120.5443 115.6955 113.434 121.4333 114.7879 118.0682 115.1483 115.6002 121.5527 114.8537 119.5221 116.4016 114.3564 113.3966 110.9491 109.3577 108.1113 107.2937 107.5047 113.0001 110.3315 110.3449 107.7674 107.5429 107.6573 124.598 118.2556 117.1464 122.121 110.2454 127.6331 114.011 123.4228 122.5661 113.9776 111.0697 104.4777 111.5793 108.9751 106.1994 120.1962 119.7015 120.0465 119.4383 121.5263 119.0343 119.7151 120.7866 119.4983 120.9655 117.9889 121.0188 120.7642 119.6285 119.591 118.9149 120.2177 120.8674 122.541 116.8064 120.6031 119.1573 121.1847 119.6547 119.5092 119.869 120.6206 120.8243 118.9631 120.2109 120.5411 119.3215 120.1364 119.363 120.3878 120.2473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.6696 estimate D2E/DX2|estimate D2E/DX2 180.6853 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -3.365 176.8633 -68.2631 58.8013 172.8962 46.6861 -135.1782 34.0266 -148.5202 -142.3307 4.8151 2.1782 149.324 0.9593 145.8241 -141.826 3.0387 -25.3897 -147.2826 94.301 44.6185 -77.2744 164.3092 -171.822 66.2851 -52.1313 39.2976 -81.4207 159.7374 -29.199 -149.9173 91.2408 -174.6088 64.6729 -54.169 136.4776 -7.6437 -5.8291 -149.9503 115.4353 -64.5413 -173.6031 6.4204 -31.4626 148.5609 129.4421 -50.3138 -160.3966 19.8474 -15.5824 164.6616 -0.8642 179.2602 179.1126 -0.763 -14.8366 167.8779 -141.6363 41.0781 101.4119 -75.8736 179.3492 -0.2613 -3.3747 177.0148 178.3842 -1.6806 1.0945 -178.9702 -178.8445 3.0764 0.7757 -177.3033 1.5612 -179.9098 -178.3749 0.1541 -178.595 1.4896 -0.4603 179.6243 -1.8719 178.043 179.5986 -0.4866 177.1969 -2.1412 -0.162 -179.5002 -177.0265 2.5819 0.4791 -179.9125 -0.108 -179.6385 179.2404 -0.2901 -0.5312 179.8376 179.8634 0.2322 0.0568 -179.4338 179.5815 0.0909 0.2656 179.7569 179.8938 -0.6149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2922.9092012967 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.12D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.23D-07 NBFU= 744 Berny optimization. local minimum Step number 26 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00245 0.00584 0.00620 0.00775 0.01593 0.01819 0.01900 0.01990 0.02094 0.02140 0.02176 0.02216 0.02229 0.02238 0.02241 0.02248 0.02250 0.02252 0.02253 0.02264 0.02270 0.02272 0.02282 0.02293 0.02353 0.02375 0.02641 0.02818 0.02948 0.03055 0.03804 0.04084 0.04617 0.04830 0.05548 0.05570 0.05882 0.05937 0.06159 0.06415 0.07264 0.07720 0.08133 0.09545 0.09843 0.10584 0.12675 0.13060 0.14386 0.15379 0.15805 0.15907 0.15982 0.15996 0.15998 0.16000 0.16002 0.16005 0.16015 0.16033 0.16043 0.16056 0.16082 0.16144 0.16255 0.17824 0.19122 0.21493 0.21885 0.21990 0.22064 0.22210 0.22566 0.22866 0.23490 0.23594 0.24273 0.24622 0.24844 0.25118 0.25321 0.26012 0.26679 0.27150 0.29048 0.30030 0.31452 0.31608 0.31875 0.32428 0.33534 0.34356 0.34610 0.34627 0.34653 0.34694 0.34874 0.34957 0.35185 0.35336 0.35441 0.35492 0.35571 0.35619 0.35643 0.35660 0.35702 0.35721 0.35785 0.35787 0.35816 0.35912 0.36220 0.40470 0.41294 0.42963 0.43189 0.43431 0.44408 0.46671 0.47583 0.47685 0.47734 0.47854 0.48082 0.48221 0.50348 0.50990 0.51394 0.55679 0.60977 1.01237 1.35242 1.86190 -6.63200006e-10 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 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 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 3.30457 3.31021 2.59023 2.72005 2.28488 2.61796 2.62541 2.17638 2.86225 2.90100 2.86324 2.86557 2.88261 2.78654 2.04828 2.78240 2.04608 2.05967 2.06887 2.06813 2.06262 2.06875 2.06771 2.51405 2.04895 2.88549 2.78312 2.06679 2.62968 2.63950 2.63091 2.04483 2.63323 2.04831 2.62660 2.63356 2.04842 2.04727 2.63704 2.63218 2.63356 2.04638 2.63440 2.04825 2.63547 2.04787 2.63632 2.04945 2.04705 2.06365 2.07719 2.05233 2.08933 2.09494 2.02215 1.98322 2.12966 1.99319 2.06986 1.99438 2.02033 2.11385 2.00968 2.07993 2.04568 1.99317 1.96609 1.92664 1.90733 1.89033 1.88769 1.88359 1.96890 1.91874 1.91878 1.88652 1.88472 1.88385 2.18501 2.06156 2.03657 2.13559 1.91872 2.22883 1.98578 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-0.00002 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.30456 3.31020 2.59023 2.72007 2.28487 2.61796 2.62541 2.17638 2.86225 2.90101 2.86324 2.86556 2.88259 2.78654 2.04829 2.78240 2.04609 2.05967 2.06887 2.06813 2.06261 2.06875 2.06771 2.51405 2.04895 2.88549 2.78312 2.06679 2.62968 2.63949 2.63091 2.04483 2.63323 2.04831 2.62661 2.63355 2.04841 2.04727 2.63705 2.63217 2.63355 2.04638 2.63440 2.04825 2.63547 2.04787 2.63632 2.04945 2.04705 2.06365 2.07719 2.05233 2.08932 2.09494 2.02215 1.98323 2.12965 1.99320 2.06984 1.99438 2.02033 2.11383 2.00969 2.07993 2.04568 1.99317 1.96610 1.92664 1.90733 1.89033 1.88769 1.88359 1.96889 1.91874 1.91878 1.88652 1.88472 1.88385 2.18500 2.06156 2.03658 2.13560 1.91872 2.22883 1.98578 2.16358 2.13381 1.98258 1.93540 1.79881 1.97607 1.90357 1.85391 2.08021 2.10530 2.09652 2.08266 2.11888 2.08133 2.08893 2.10482 2.08941 2.10423 2.06104 2.11720 2.10645 2.08849 2.08802 2.07366 2.08674 2.12271 2.13630 2.03403 2.11161 2.07718 2.10331 2.10269 2.08258 2.08122 2.11937 2.10683 2.07940 2.09695 2.10189 2.08426 2.09703 2.08625 2.09923 2.09771 3.20028 3.15955 -0.06214 3.08876 -1.16596 1.08279 3.06022 0.88667 -2.29505 0.56580 -2.62893 -2.48305 0.09056 0.04722 2.62083 0.02076 2.53957 -2.46860 0.05021 -0.53177 -2.64732 1.56690 0.68231 -1.43324 2.78098 -3.09801 1.06963 -0.99934 0.65248 -1.45449 2.75719 -0.54703 -2.65400 1.55767 -3.07776 1.09845 -0.97306 2.37994 -0.14338 -0.09946 -2.62278 2.12678 -1.00413 -2.90855 0.24373 -0.43868 2.71359 2.21871 -0.91295 -2.84650 0.30503 -0.30552 2.84600 -0.00855 3.14020 3.12249 -0.01194 -0.34540 2.84785 -2.57324 0.62001 1.64997 -1.43996 -3.12980 0.03904 -0.03960 3.12924 3.09647 -0.05292 0.00701 3.14081 -3.13854 0.04449 -0.02360 -3.12376 0.02189 3.14039 -3.11198 0.00652 -3.11715 0.03735 -0.01600 3.13850 -0.01745 3.11096 -3.13595 -0.00754 3.08768 -0.05604 0.00153 3.14100 -3.08586 0.05219 0.00341 3.14145 -0.00458 3.14108 3.13914 0.00162 -0.00537 3.14123 3.13985 0.00327 0.00265 -3.13947 3.14013 -0.00199 0.00239 -3.13868 3.13893 -0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000316 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.486856e-10 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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7487 1.7517 1.3707 1.4394 1.2091 1.3854 1.3893 1.1517 1.5146 1.5351 1.5152 1.5164 1.5254 1.4746 1.0839 1.4724 1.0827 1.0899 1.0948 1.0944 1.0915 1.0947 1.0942 1.3304 1.0843 1.5269 1.4728 1.0937 1.3916 1.3968 1.3922 1.0821 1.3934 1.0839 1.3899 1.3936 1.084 1.0834 1.3955 1.3929 1.3936 1.0829 1.3941 1.0839 1.3946 1.0837 1.3951 1.0845 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 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2383 119.0139 117.5896 119.7099 120.0314 115.8604 113.6303 122.0207 114.2015 118.594 114.2693 115.7564 121.1145 115.1461 119.1711 117.2089 114.2001 112.6488 110.3884 109.2821 108.308 108.1569 107.9216 112.8096 109.9354 109.9378 108.0897 107.9865 107.9368 125.1918 118.1184 116.6871 122.3604 109.9346 127.7025 113.7769 123.9641 122.2579 113.5936 110.8912 103.0645 113.2198 109.0661 106.2211 119.1867 120.625 120.1219 119.3277 121.4034 119.2508 119.6867 120.597 119.7148 120.563 118.0893 121.3067 120.691 119.6616 119.6343 118.8119 119.5618 121.6221 122.4012 116.541 120.9866 119.0138 120.5104 120.4757 119.3232 119.2454 121.4311 120.7127 119.1407 120.1462 120.4295 119.4189 120.1509 119.5331 120.2772 120.1897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.3615 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -3.5595 176.9738 -66.8099 62.034 175.3323 50.8062 -131.4934 32.4136 -150.6301 -142.2672 5.1892 2.7069 150.1633 1.1887 145.5068 -141.4401 2.878 -30.4698 -151.6816 89.7755 39.092 -82.1198 159.3372 -177.505 61.2832 -57.2598 37.3823 -83.3384 157.973 -31.3454 -152.0661 89.2453 -176.3448 62.9345 -55.7541 136.3589 -8.2161 -5.7006 -150.2757 121.8587 -57.5288 -166.6445 13.968 -25.1313 155.4812 127.1264 -52.3043 -163.0883 17.481 -17.502 163.0673 -0.4884 179.9191 178.9069 -0.6856 -19.7902 163.1702 -147.437 35.5234 94.5363 -82.5033 -179.3232 2.2372 -2.2684 179.2919 177.4138 -3.0322 0.4019 179.9559 -179.8264 2.548 -1.3528 -178.9784 1.2538 179.9307 -178.3041 0.3728 -178.5986 2.1409 -0.9161 179.8234 -0.9994 178.2452 -179.6766 -0.4321 176.9111 -3.2106 0.0875 179.9658 -176.807 2.9897 0.1953 179.992 -0.2623 179.9709 179.8594 0.0925 -0.3079 179.9795 179.9 0.1874 0.1518 -179.8782 179.9163 -0.1137 0.1369 -179.8332 179.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0600629116 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 0 397.1462999999997 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4.837243 4.904646 3.640018 5.095004 5.847479 5.953580 2.368100 7.119501 0.000000 7.790657 8.512519 2.457363 3.010005 3.652459 3.484394 5.639010 5.313008 4.320725 5.958401 6.787374 6.230164 3.036248 7.252138 1.518374 0.000000 8.147305 9.258950 2.375746 2.735884 5.995634 1.148442 5.078277 5.392966 4.229298 4.896040 6.159255 6.654481 2.871170 7.771813 1.470019 2.471488 0.000000 7.081534 7.554098 2.808758 3.228430 2.396996 4.712500 5.529227 4.870373 4.105986 6.107486 6.653445 5.525752 3.128114 6.447507 2.518400 1.385754 3.669646 0.000000 8.865569 9.757291 3.728512 3.967794 4.130888 3.604872 6.858299 6.550047 5.624577 6.989843 8.063858 7.518258 4.256830 8.474978 2.516402 1.390758 2.896644 2.405095 0.000000 7.540703 8.005582 4.190176 4.256251 1.365476 5.732964 6.650615 5.790680 5.273497 7.206922 7.819828 6.298494 4.363088 7.026816 3.792253 2.396181 4.790018 1.389003 2.765705 0.000000 9.250760 10.110441 4.852595 4.860865 3.622878 4.884584 7.798633 7.268468 6.528723 7.984702 9.052708 8.105396 5.239590 8.928676 3.790710 2.400993 4.240923 2.771562 1.385661 2.387356 0.000000 8.640310 9.311383 5.050250 4.984409 2.357594 5.819933 7.713262 6.942108 6.388106 8.083184 8.952040 7.571781 5.290667 8.277525 4.302941 2.784666 5.035574 2.414688 2.410259 1.385107 1.386852 0.000000 5.972844 6.140130 5.037252 4.738519 1.369855 7.260572 6.281718 5.024941 5.072631 7.078169 7.349408 5.057268 4.745601 5.441584 5.266727 4.239901 6.307781 2.913760 4.967497 2.363995 4.664686 3.496921 0.000000 4.974156 5.735882 4.793858 3.913711 2.420849 6.736003 5.511656 4.219527 4.505730 6.123113 6.723072 4.457363 4.162484 4.757179 5.109690 4.232643 5.906398 3.128212 4.982822 2.876437 4.840309 3.889180 1.390816 0.000000 6.017826 5.589489 5.867108 5.780174 2.348993 8.438205 6.759368 5.421376 5.607930 7.750040 7.622776 5.064768 5.598703 5.283782 6.285237 5.387529 7.436267 4.010122 6.205216 3.547212 5.907918 4.687587 1.387945 2.413757 0.000000 3.777524 4.634224 5.450416 4.383903 3.668351 7.530946 5.248860 3.806376 4.539545 5.909311 6.362532 3.764109 4.584280 3.722748 6.029202 5.384299 6.756400 4.325424 6.239630 4.239664 6.192645 5.274829 2.395732 1.387409 2.773413 0.000000 5.069272 4.458929 6.414091 6.102086 3.624035 9.079038 6.544492 5.104381 5.634519 7.576642 7.306985 4.469106 5.916045 4.377285 7.051096 6.330110 8.123013 5.000127 7.249211 4.719909 7.054421 5.885411 2.397695 2.779494 1.387563 2.396103 0.000000 3.835529 3.867771 6.232140 5.495301 4.144225 8.676562 5.811426 4.314519 5.133424 6.697445 6.676232 3.771572 5.466523 3.480325 6.944116 6.335719 7.826121 5.137190 7.271545 5.005749 7.183742 6.137491 2.776396 2.413590 2.409908 1.388109 1.387624 0.000000 2.814062 4.445999 4.000602 2.675346 5.683085 5.909123 2.189935 1.085179 2.203329 2.691555 3.489633 2.174329 2.715662 2.754398 4.997234 5.210618 5.336620 4.779098 6.315327 5.548877 6.931221 6.595195 4.765390 3.721976 5.323969 3.261080 5.007214 4.029623 0.000000 5.178105 5.176653 2.419763 3.276020 5.721105 5.523949 2.206750 2.217272 1.084337 3.505249 2.656972 2.710322 2.157308 4.035207 3.819836 4.540210 4.655934 4.230016 5.911295 5.425840 6.813019 6.618633 5.203258 4.907901 5.551864 4.984770 5.622854 5.352359 3.095800 0.000000 4.600237 6.509601 4.057233 2.535227 7.228336 4.671514 2.181912 2.715778 2.864633 1.087791 3.478890 4.116077 2.867085 4.809971 4.839135 5.511255 4.528330 5.685589 6.422478 6.675871 7.335719 7.448206 6.619941 5.553083 7.426611 5.409796 7.312535 6.368908 2.400755 3.897579 0.000000 5.767504 7.189788 4.025570 3.410848 8.198203 4.592251 2.154891 3.443221 3.049060 1.091658 2.839678 4.715782 3.249663 5.622285 4.904542 5.980969 4.524451 6.346201 6.953288 7.542306 8.074805 8.339161 7.706603 6.834811 8.438898 6.779770 8.389104 7.601385 3.649693 3.782738 1.764457 0.000000 4.516605 6.248319 5.183336 4.131117 8.582148 6.061975 2.134794 3.108656 3.514158 1.091547 2.707070 4.150706 4.106848 4.696942 6.185783 7.018201 5.945710 7.110328 8.033413 8.155590 8.989495 9.045576 7.835677 6.811592 8.426883 6.409219 8.099035 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0.2048716 0.1216007 0.0849806 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= 762 757 759 762 762 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.23D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.58D-07 NBFU= 744 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= 760 757 757 758 760 MxSgAt= 47 MxSgA2= 47. 1 4.03514814e-01 -1.11332620e-01 -1.90861188e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002441539 0.001148405 0.014250081 -0.011167153 0.003509337 -0.009255519 -0.001913889 -0.005383872 -0.015289472 -0.000001091 0.003842131 0.013260423 0.001512312 0.010728229 -0.006558685 0.003958309 -0.003978741 0.005696507 -0.000665883 -0.006708979 0.002253768 -0.005573332 0.005950823 0.003111370 0.005663446 0.002775311 -0.006443336 0.000878205 -0.001103567 0.004136130 -0.001410051 -0.003017768 -0.002998371 0.003533930 0.000191810 -0.002924686 -0.011281381 -0.003532322 -0.001197275 0.006648700 -0.002163865 -0.002184972 0.011807783 0.002753937 0.001713785 0.000479549 0.001013492 -0.001547018 -0.000356718 0.000367973 -0.003425269 -0.003359685 -0.002505326 -0.003282618 0.004564681 -0.002273700 0.001456743 0.006288950 -0.003609375 0.002845957 0.003887101 0.002357782 0.002132152 0.001201733 0.004979221 0.000450172 -0.006961413 -0.003041827 0.000726923 0.002756406 -0.000926342 0.004771386 -0.000190975 0.002728734 -0.004307092 -0.001044541 -0.002366952 0.004285729 -0.003727666 0.001104638 -0.003291126 -0.004713581 -0.001137176 0.001597029 0.000623153 -0.000385902 -0.000605538 0.001406508 0.000428476 0.000919289 0.001205598 0.002262100 -0.000352130 0.001666075 -0.001205981 -0.000962905 -0.001882755 -0.001117043 0.000432771 -0.000468402 0.000925047 -0.000998688 -0.001593555 -0.000474614 0.001366165 0.001781874 -0.001414940 0.000051586 -0.000223819 -0.000138704 -0.000324671 -0.000724451 -0.000482127 -0.000385023 -0.000124375 -0.000350134 0.001288019 0.000251372 -0.000760475 0.000414272 0.001166575 0.000742459 0.000682280 -0.001463733 0.000739109 -0.000338201 0.001162457 0.000233141 -0.001033330 0.001625942 0.000345324 -0.000320649 -0.000483610 -0.000812519 0.000944712 -0.001208314 0.000391611 -0.000988662 -0.001088748 -0.000626840 0.000227985 0.015289472 0.003911505 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.96930943934 -2050.96946959711 -0.000160157765 -2050.96946902053 0.000000576573 -2050.96947124243 -0.000002221900 -2050.96947130000 -0.000000057565 -2050.96947131279 -0.000000012794 -2050.96947131651 -0.000000003716 -2050.96947131674 -0.000000000234 -2050.96947131658 0.000000000164 -2050.96947131660 -0.000000000024 -2050.96947131672 -0.000000000118 -2050.96947132 11 2.043983137190e+03 -1.061671254108e+04 3.622818979835e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT333858.600S Tue Oct 8 13:57:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 0.074734 0.340305 0.155329 -0.213037 0.001737 -0.383912 0.442246 0.948027 -0.471795 -0.582752 -0.492792 -1.360974 -0.656823 -0.104894 0.502801 0.815719 -0.039620 0.835562 -0.726809 -0.938947 -0.363250 -0.214322 -0.844479 0.266774 -0.101054 0.239304 -0.408813 -0.038116 0.185172 0.206332 0.166143 0.164455 0.162087 0.152261 0.164671 0.165257 0.197569 0.259640 0.185539 0.166321 0.166647 0.161655 0.181390 0.157007 0.165019 0.161393 0.151295 -0.00000 -101.57423 -101.57283 -19.19440 -19.17143 -19.13366 -14.33414 -10.32477 -10.29491 -10.28924 -10.24695 -10.24278 -10.23409 -10.21124 -10.21043 -10.20279 -10.20240 -10.20118 -10.18724 -10.18691 -10.18448 -10.18263 -10.17950 -10.17876 -10.17751 -10.17680 -10.17242 -10.16344 -10.15967 -9.48882 -9.48730 -7.25358 -7.25217 -7.24353 -7.24321 -7.24190 -7.24173 -1.13308 -1.08869 -1.04824 -0.93477 -0.92538 -0.89694 -0.88083 -0.86081 -0.84492 -0.81622 -0.77533 -0.77165 -0.75839 -0.75465 -0.74063 -0.72946 -0.69527 -0.67747 -0.64599 -0.62712 -0.61567 -0.61051 -0.59602 -0.58134 -0.56276 -0.56015 -0.52503 -0.52343 -0.51405 -0.50129 -0.49594 -0.49288 -0.48793 -0.48565 -0.47839 -0.46910 -0.45853 -0.44847 -0.44437 -0.44199 -0.43298 -0.42987 -0.42021 -0.41744 -0.41063 -0.40683 -0.40508 -0.40083 -0.39326 -0.38605 -0.38468 -0.38109 -0.37651 -0.37170 -0.36709 -0.36237 -0.35751 -0.35569 -0.34913 -0.34793 -0.34067 -0.33777 -0.33603 -0.32592 -0.32266 -0.30772 -0.29350 -0.27146 -0.26330 -0.26207 -0.24935 -0.23310 -0.03719 -0.03128 -0.02717 -0.02078 -0.01806 -0.01525 -0.01055 -0.00684 0.00071 0.00939 0.01347 0.01442 0.01723 0.02038 0.02642 0.02830 0.03595 0.03796 0.04099 0.04327 0.04562 0.05037 0.05374 0.05588 0.06170 0.06446 0.06824 0.07026 0.07057 0.07448 0.08165 0.08317 0.08639 0.08932 0.09217 0.09553 0.09936 0.10044 0.10284 0.10710 0.11067 0.11128 0.11415 0.11600 0.11917 0.12250 0.12664 0.12784 0.12848 0.13078 0.13191 0.13646 0.13782 0.13936 0.14293 0.14431 0.14718 0.14804 0.15273 0.15385 0.15531 0.16044 0.16186 0.16301 0.16501 0.16940 0.17038 0.17315 0.17561 0.18003 0.18227 0.18477 0.18743 0.19180 0.19285 0.19446 0.19712 0.20132 0.20231 0.20356 0.20627 0.20953 0.21106 0.21320 0.21625 0.21872 0.21938 0.22416 0.22709 0.22881 0.23088 0.23258 0.23498 0.23670 0.23906 0.24154 0.24208 0.24478 0.24672 0.24767 0.25097 0.25300 0.25471 0.25578 0.25710 0.25975 0.26372 0.26571 0.26866 0.27013 0.27201 0.27341 0.27484 0.27682 0.27754 0.28074 0.28308 0.28680 0.29050 0.29094 0.29452 0.29856 0.29903 0.30228 0.30861 0.30975 0.31182 0.31618 0.31867 0.32102 0.32328 0.32387 0.32916 0.33157 0.33626 0.34029 0.34425 0.34862 0.35223 0.35347 0.35757 0.36100 0.36152 0.36613 0.37016 0.37184 0.37722 0.37962 0.38444 0.38738 0.39852 0.40053 0.40564 0.41129 0.41258 0.41920 0.42038 0.43304 0.43883 0.45097 0.45577 0.46296 0.46534 0.47100 0.47399 0.47669 0.48731 0.49078 0.49805 0.50001 0.51082 0.51413 0.51497 0.52098 0.52450 0.53017 0.53862 0.54664 0.54700 0.55568 0.56149 0.56734 0.57212 0.57525 0.57871 0.58094 0.58705 0.58867 0.59183 0.59630 0.60052 0.60362 0.61083 0.61228 0.61699 0.62051 0.62482 0.62976 0.63581 0.64357 0.64985 0.65181 0.65625 0.66365 0.67025 0.67241 0.67464 0.67851 0.67986 0.68691 0.68998 0.69512 0.69771 0.70141 0.70326 0.70796 0.71110 0.71450 0.71768 0.72121 0.72470 0.73044 0.73462 0.74151 0.74440 0.74824 0.75134 0.75558 0.75887 0.76362 0.76718 0.76957 0.77395 0.77885 0.78154 0.78369 0.79230 0.79541 0.79922 0.80225 0.80618 0.81371 0.81754 0.82303 0.82725 0.82994 0.83943 0.84364 0.85038 0.85285 0.85826 0.85948 0.86674 0.87048 0.87913 0.88705 0.88876 0.89405 0.90208 0.90803 0.91533 0.91707 0.92759 0.93194 0.93711 0.94147 0.94422 0.95103 0.95423 0.96103 0.96597 0.96855 0.97505 0.97852 0.98199 0.98746 0.99057 1.00643 1.01095 1.01500 1.02382 1.02995 1.03686 1.04237 1.04879 1.05754 1.06326 1.06797 1.08082 1.08310 1.08699 1.09274 1.09520 1.10080 1.11218 1.11766 1.12493 1.13510 1.13747 1.14381 1.16150 1.16561 1.17879 1.18484 1.19031 1.19790 1.21215 1.22556 1.23801 1.24383 1.26062 1.26494 1.28498 1.29997 1.30780 1.31062 1.31774 1.32666 1.33007 1.34066 1.34861 1.35930 1.36899 1.38568 1.39280 1.41116 1.41919 1.42507 1.43848 1.45199 1.46258 1.46664 1.47050 1.47502 1.48398 1.49323 1.50345 1.50918 1.52210 1.52447 1.52782 1.53194 1.54192 1.54667 1.55500 1.55872 1.56904 1.57029 1.58100 1.58397 1.58962 1.59571 1.60109 1.60540 1.61391 1.61849 1.63564 1.64179 1.65475 1.66040 1.66449 1.67237 1.67908 1.68068 1.68311 1.68724 1.69258 1.70169 1.70903 1.71727 1.72346 1.72680 1.73531 1.74575 1.75088 1.75808 1.76682 1.76857 1.77072 1.79105 1.79491 1.80283 1.80789 1.81477 1.82573 1.83852 1.84805 1.85453 1.85704 1.87261 1.88261 1.88967 1.89856 1.90380 1.90850 1.91677 1.92888 1.93253 1.93768 1.94162 1.94657 1.95490 1.95843 1.96859 1.97111 1.98804 1.99199 1.99970 2.00431 2.01375 2.01540 2.01780 2.02231 2.03421 2.03676 2.04716 2.05633 2.06139 2.08120 2.08405 2.08872 2.09666 2.09988 2.10734 2.11519 2.12193 2.13633 2.14187 2.15968 2.17470 2.17612 2.19276 2.20662 2.23867 2.23976 2.25638 2.27254 2.28435 2.28709 2.30206 2.31599 2.33055 2.34189 2.34499 2.35610 2.36053 2.36739 2.39544 2.40178 2.41176 2.41887 2.42690 2.44560 2.45360 2.47130 2.48238 2.49184 2.49768 2.50528 2.51161 2.51801 2.52592 2.53105 2.55139 2.55744 2.56753 2.57473 2.59468 2.61981 2.63272 2.63572 2.64219 2.64926 2.66018 2.66789 2.67533 2.67816 2.69290 2.70294 2.71116 2.72668 2.73081 2.73343 2.74082 2.74701 2.75175 2.76348 2.76482 2.77639 2.78234 2.78514 2.78935 2.79452 2.79909 2.80520 2.81083 2.81820 2.82502 2.83386 2.83845 2.84804 2.86000 2.86500 2.87044 2.88012 2.88429 2.89372 2.90008 2.91607 2.92899 2.93581 2.94403 2.94997 2.95690 2.96081 2.98221 2.98499 3.00245 3.00972 3.02417 3.04594 3.05584 3.06738 3.07218 3.08424 3.09396 3.10718 3.12177 3.12540 3.13303 3.14928 3.15831 3.17082 3.18398 3.19456 3.20418 3.21137 3.22172 3.22265 3.26226 3.28765 3.29862 3.34447 3.36330 3.37260 3.38058 3.39204 3.40616 3.41794 3.45864 3.48592 3.52921 3.54893 3.56256 3.58511 3.61482 3.62630 3.64448 3.65221 3.67253 3.70219 3.71492 3.73801 3.79115 3.80447 3.82675 3.84031 3.84673 3.85854 3.94805 3.99184 4.00341 4.01280 4.02510 4.04123 4.08579 4.10786 4.13653 4.13914 4.16415 4.17996 4.18057 4.22721 4.24910 4.31516 4.32353 4.53291 4.55695 4.62935 4.84544 4.85114 5.09946 5.15586 5.16086 5.30952 5.40902 5.44355 5.66031 5.87491 5.89266 9.78056 9.80945 23.54011 23.58976 23.62587 23.76361 23.79727 23.86746 23.88227 23.94481 23.96470 23.96534 23.97149 23.98336 23.99458 24.01522 24.07520 24.07720 24.09309 24.10420 24.18502 24.19459 24.19964 24.33086 25.93556 25.97214 26.00397 26.12649 26.62226 26.70845 35.87356 49.93355 49.98531 50.02604 215.77616 215.80856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 0.083375 0.288638 0.134310 -0.222152 -0.015959 -0.365764 0.427622 0.629993 -0.348290 -0.572217 -0.500233 -1.205749 -0.621007 0.017869 0.382698 0.962631 -0.034285 0.761423 -0.687790 -0.950481 -0.406149 -0.200697 -0.776318 0.344481 -0.153583 0.350155 -0.456188 -0.205768 0.188032 0.205841 0.162882 0.163375 0.164327 0.152006 0.165026 0.168196 0.198573 0.262369 0.178917 0.169524 0.169404 0.164131 0.183745 0.159102 0.166922 0.163405 0.153651 -0.00000 3.94538887e-01 -4.09003500e-02 -1.83539549e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0028 -0.1040 -4.6651 4.7728 -180.8345 -188.9020 -174.9208 18.4982 2.8896 -10.6930 0.7180 -7.3496 6.6316 18.4982 2.8896 -10.6930 -67.3495 -17.3434 -11.0397 103.8301 -65.2876 -22.8090 19.8818 -4.7070 -45.7085 50.6356 -9706.8772 -6145.3774 -1030.1551 314.1977 -43.6827 330.6164 -15.1874 50.5965 -3.0655 -2814.6536 -1779.3321 -1155.2283 -197.8575 40.7042 19.0634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9694713 5.24E-9 3.202E-6 -6.1400004,3.895817,2.2441835,12.470811,-6.401022,7.6640604 C01 [X(C22H19Cl2N1O3)] -0.3446563 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Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Cypermethrin CONF5 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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Optimization Cypermethrin CONF5 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7487 1.7517 1.3707 1.4394 1.2091 1.3854 1.3893 1.1517 1.5146 1.5351 1.5152 1.5164 1.5254 1.4746 1.0839 1.4724 1.0827 1.0899 1.0948 1.0944 1.0915 1.0947 1.0942 1.3304 1.0843 1.5269 1.4728 1.0937 1.3916 1.3968 1.3922 1.0821 1.3934 1.0839 1.3899 1.3936 1.084 1.0834 1.3955 1.3929 1.3936 1.0829 1.3941 1.0839 1.3946 1.0837 1.3951 1.0845 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 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2383 119.0139 117.5896 119.7099 120.0314 115.8604 113.6303 122.0207 114.2015 118.594 114.2693 115.7564 121.1145 115.1461 119.1711 117.2089 114.2001 112.6488 110.3884 109.2821 108.308 108.1569 107.9216 112.8096 109.9354 109.9378 108.0897 107.9865 107.9368 125.1918 118.1184 116.6871 122.3604 109.9346 127.7025 113.7769 123.9641 122.2579 113.5936 110.8912 103.0645 113.2198 109.0661 106.2211 119.1867 120.625 120.1219 119.3277 121.4034 119.2508 119.6867 120.597 119.7148 120.563 118.0893 121.3067 120.691 119.6616 119.6343 118.8119 119.5618 121.6221 122.4012 116.541 120.9866 119.0138 120.5104 120.4757 119.3232 119.2454 121.4311 120.7127 119.1407 120.1462 120.4295 119.4189 120.1509 119.5331 120.2772 120.1897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 4 4 -1 -2 183.3615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.0287 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -3.5595 176.9738 -66.8099 62.034 175.3323 50.8062 -131.4934 32.4136 -150.6301 -142.2672 5.1892 2.7069 150.1633 1.1887 145.5068 -141.4401 2.878 -30.4698 -151.6816 89.7755 39.092 -82.1198 159.3372 -177.505 61.2832 -57.2598 37.3823 -83.3384 157.973 -31.3454 -152.0661 89.2453 -176.3448 62.9345 -55.7541 136.3589 -8.2161 -5.7006 -150.2757 121.8587 -57.5288 -166.6445 13.968 -25.1313 155.4812 127.1264 -52.3043 -163.0883 17.481 -17.502 163.0673 -0.4884 179.9191 178.9069 -0.6856 -19.7902 163.1702 -147.437 35.5234 94.5363 -82.5033 -179.3232 2.2372 -2.2684 179.2919 177.4138 -3.0322 0.4019 179.9559 -179.8264 2.548 -1.3528 -178.9784 1.2538 179.9307 -178.3041 0.3728 -178.5986 2.1409 -0.9161 179.8234 -0.9994 178.2452 -179.6766 -0.4321 176.9111 -3.2106 0.0875 179.9658 -176.807 2.9897 0.1953 179.992 -0.2623 179.9709 179.8594 0.0925 -0.3079 179.9795 179.9 0.1874 0.1518 -179.8782 179.9163 -0.1137 0.1369 -179.8332 179.8474 -0.1227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00169 0.00183 0.00242 0.00461 0.00606 0.01420 0.01615 0.01708 0.01737 0.01747 0.01767 0.01820 0.01878 0.01948 0.02008 0.02095 0.02123 0.02233 0.02283 0.02338 0.02370 0.02541 0.02587 0.02714 0.02766 0.02790 0.02866 0.02928 0.03005 0.03094 0.03258 0.03334 0.04083 0.04408 0.04443 0.04568 0.04676 0.05288 0.06163 0.06193 0.06454 0.06668 0.07320 0.07538 0.08495 0.09238 0.10161 0.10672 0.10801 0.11120 0.11238 0.11449 0.11546 0.11715 0.11918 0.12039 0.12166 0.12283 0.12376 0.12445 0.12565 0.12630 0.13830 0.14406 0.14867 0.15788 0.15874 0.17171 0.17589 0.17828 0.18042 0.18196 0.18724 0.18898 0.19118 0.19316 0.19476 0.20448 0.21166 0.21348 0.21822 0.22148 0.23471 0.24499 0.25639 0.25744 0.26704 0.28806 0.28942 0.29535 0.30051 0.30319 0.31896 0.32026 0.32370 0.32731 0.32918 0.33018 0.33230 0.33531 0.33734 0.34209 0.34391 0.34745 0.35154 0.35470 0.35486 0.35657 0.35692 0.35733 0.35847 0.35898 0.35934 0.35975 0.36035 0.36184 0.36534 0.37829 0.39261 0.40436 0.41178 0.43216 0.43607 0.46103 0.46415 0.46602 0.46950 0.49074 0.50859 0.52056 0.62197 0.83433 1.25428 1.64032 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00013854 0.00000003 0.00000000 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 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 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 3.30457 3.31021 2.59023 2.72005 2.28488 2.61796 2.62541 2.17638 2.86225 2.90100 2.86324 2.86557 2.88261 2.78654 2.04828 2.78240 2.04608 2.05967 2.06887 2.06813 2.06262 2.06875 2.06771 2.51405 2.04895 2.88549 2.78312 2.06679 2.62968 2.63950 2.63091 2.04483 2.63323 2.04831 2.62660 2.63356 2.04842 2.04727 2.63704 2.63218 2.63356 2.04638 2.63440 2.04825 2.63547 2.04787 2.63632 2.04945 2.04705 2.06365 2.07719 2.05233 2.08933 2.09494 2.02215 1.98322 2.12966 1.99319 2.06986 1.99438 2.02033 2.11385 2.00968 2.07993 2.04568 1.99317 1.96609 1.92664 1.90733 1.89033 1.88769 1.88359 1.96890 1.91874 1.91878 1.88652 1.88472 1.88385 2.18501 2.06156 2.03657 2.13559 1.91872 2.22883 1.98578 2.16358 2.13380 1.98258 1.93542 1.79881 1.97606 1.90356 1.85391 2.08020 2.10530 2.09652 2.08266 2.11889 2.08132 2.08893 2.10482 2.08942 2.10422 2.06105 2.11720 2.10646 2.08849 2.08801 2.07366 2.08675 2.12271 2.13630 2.03402 2.11161 2.07718 2.10330 2.10270 2.08258 2.08122 2.11937 2.10683 2.07940 2.09695 2.10189 2.08425 2.09703 2.08625 2.09923 2.09771 3.20026 3.15955 -0.06212 3.08877 -1.16605 1.08270 3.06013 0.88673 -2.29499 0.56572 -2.62899 -2.48303 0.09057 0.04724 2.62084 0.02075 2.53957 -2.46859 0.05023 -0.53180 -2.64734 1.56688 0.68228 -1.43326 2.78096 -3.09805 1.06959 -0.99937 0.65244 -1.45453 2.75715 -0.54708 -2.65405 1.55762 -3.07780 1.09841 -0.97309 2.37991 -0.14340 -0.09950 -2.62281 2.12683 -1.00407 -2.90850 0.24379 -0.43862 2.71366 2.21877 -0.91288 -2.84643 0.30510 -0.30547 2.84606 -0.00852 3.14018 3.12251 -0.01197 -0.34540 2.84786 -2.57326 0.62000 1.64997 -1.43995 -3.12978 0.03905 -0.03959 3.12923 3.09646 -0.05292 0.00702 3.14082 -3.13856 0.04447 -0.02361 -3.12376 0.02188 3.14038 -3.11199 0.00651 -3.11713 0.03737 -0.01599 3.13851 -0.01744 3.11096 -3.13595 -0.00754 3.08768 -0.05604 0.00153 3.14100 -3.08586 0.05218 0.00341 3.14145 -0.00458 3.14108 3.13914 0.00162 -0.00537 3.14123 3.13985 0.00327 0.00265 -3.13947 3.14013 -0.00198 0.00239 -3.13868 3.13893 -0.00214 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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2.17638 2.86226 2.90100 2.86325 2.86556 2.88259 2.78654 2.04828 2.78241 2.04609 2.05966 2.06887 2.06813 2.06261 2.06875 2.06771 2.51405 2.04895 2.88549 2.78311 2.06679 2.62968 2.63949 2.63091 2.04483 2.63323 2.04831 2.62661 2.63355 2.04841 2.04727 2.63705 2.63217 2.63355 2.04638 2.63440 2.04825 2.63547 2.04787 2.63631 2.04945 2.04705 2.06365 2.07718 2.05232 2.08933 2.09493 2.02217 1.98323 2.12964 1.99321 2.06984 1.99439 2.02033 2.11382 2.00969 2.07994 2.04568 1.99317 1.96610 1.92664 1.90733 1.89033 1.88769 1.88359 1.96889 1.91874 1.91878 1.88652 1.88472 1.88385 2.18501 2.06155 2.03657 2.13560 1.91872 2.22882 1.98578 2.16358 2.13381 1.98258 1.93540 1.79881 1.97607 1.90357 1.85391 2.08022 2.10528 2.09652 2.08266 2.11888 2.08133 2.08893 2.10482 2.08941 2.10424 2.06103 2.11720 2.10645 2.08848 2.08802 2.07366 2.08673 2.12271 2.13628 2.03404 2.11162 2.07718 2.10330 2.10270 2.08258 2.08123 2.11937 2.10683 2.07940 2.09695 2.10189 2.08426 2.09703 2.08625 2.09923 2.09770 3.20027 3.15955 -0.06212 3.08879 -1.16600 1.08275 3.06018 0.88650 -2.29522 0.56601 -2.62873 -2.48305 0.09055 0.04721 2.62081 0.02078 2.53959 -2.46858 0.05022 -0.53177 -2.64732 1.56690 0.68229 -1.43325 2.78097 -3.09801 1.06963 -0.99933 0.65252 -1.45445 2.75723 -0.54700 -2.65398 1.55770 -3.07774 1.09848 -0.97303 2.37996 -0.14337 -0.09946 -2.62278 2.12690 -1.00402 -2.90845 0.24382 -0.43857 2.71370 2.21865 -0.91300 -2.84655 0.30498 -0.30558 2.84596 -0.00854 3.14019 3.12251 -0.01195 -0.34534 2.84792 -2.57319 0.62007 1.65002 -1.43990 -3.12978 0.03905 -0.03959 3.12924 3.09645 -0.05294 0.00701 3.14081 -3.13854 0.04448 -0.02360 -3.12376 0.02189 3.14039 -3.11198 0.00652 -3.11716 0.03735 -0.01600 3.13850 -0.01744 3.11096 -3.13594 -0.00754 3.08767 -0.05606 0.00153 3.14099 -3.08585 0.05220 0.00341 3.14145 -0.00458 3.14108 3.13914 0.00162 -0.00538 3.14123 3.13985 0.00327 0.00265 -3.13947 3.14013 -0.00199 0.00239 -3.13867 3.13893 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000722 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.045721e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7487 1.7517 1.3707 1.4394 1.2091 1.3854 1.3893 1.1517 1.5146 1.5351 1.5152 1.5164 1.5254 1.4746 1.0839 1.4724 1.0827 1.0899 1.0948 1.0944 1.0915 1.0947 1.0942 1.3304 1.0843 1.5269 1.4728 1.0937 1.3916 1.3968 1.3922 1.0821 1.3934 1.0839 1.3899 1.3936 1.084 1.0834 1.3955 1.3929 1.3936 1.0829 1.3941 1.0839 1.3946 1.0837 1.3951 1.0845 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 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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 118.2383 119.0139 117.5896 119.7099 120.0314 115.8604 113.6303 122.0207 114.2015 118.594 114.2693 115.7564 121.1145 115.1461 119.1711 117.2089 114.2001 112.6488 110.3884 109.2821 108.308 108.1569 107.9216 112.8096 109.9354 109.9378 108.0897 107.9865 107.9368 125.1918 118.1184 116.6871 122.3604 109.9346 127.7025 113.7769 123.9641 122.2579 113.5936 110.8912 103.0645 113.2198 109.0661 106.2211 119.1867 120.625 120.1219 119.3277 121.4034 119.2508 119.6867 120.597 119.7148 120.563 118.0893 121.3067 120.691 119.6616 119.6343 118.8119 119.5618 121.6221 122.4012 116.541 120.9866 119.0138 120.5104 120.4757 119.3232 119.2454 121.4311 120.7127 119.1407 120.1462 120.4295 119.4189 120.1509 119.5331 120.2772 120.1897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 4 -1 183.3615 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -3.5595 176.9738 -66.8099 62.034 175.3323 50.8062 -131.4934 32.4136 -150.6301 -142.2672 5.1892 2.7069 150.1633 1.1887 145.5068 -141.4401 2.878 -30.4698 -151.6816 89.7755 39.092 -82.1198 159.3372 -177.505 61.2832 -57.2598 37.3823 -83.3384 157.973 -31.3454 -152.0661 89.2453 -176.3448 62.9345 -55.7541 136.3589 -8.2161 -5.7006 -150.2757 121.8587 -57.5288 -166.6445 13.968 -25.1313 155.4812 127.1264 -52.3043 -163.0883 17.481 -17.502 163.0673 -0.4884 179.9191 178.9069 -0.6856 -19.7902 163.1702 -147.437 35.5234 94.5363 -82.5033 -179.3232 2.2372 -2.2684 179.2919 177.4138 -3.0322 0.4019 179.9559 -179.8264 2.548 -1.3528 -178.9784 1.2538 179.9307 -178.3041 0.3728 -178.5986 2.1409 -0.9161 179.8234 -0.9994 178.2452 -179.6766 -0.4321 176.9111 -3.2106 0.0875 179.9658 -176.807 2.9897 0.1953 179.992 -0.2623 179.9709 179.8594 0.0925 -0.3079 179.9795 179.9 0.1874 0.1518 -179.8782 179.9163 -0.1137 0.1369 -179.8332 179.8474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2899.0000608727 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0593676470 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931959 0.000000 6.697337 7.293202 0.000000 5.389976 6.847343 2.261604 0.000000 7.202937 7.450458 5.035024 5.099585 0.000000 8.748394 10.135016 3.424925 3.452809 7.089008 0.000000 4.311036 5.194380 3.591856 3.183648 7.082580 5.620668 0.000000 3.166686 4.113477 3.730724 2.998761 6.023949 6.121046 1.514640 0.000000 4.671119 5.260521 2.328710 2.409839 5.687293 5.041779 1.535145 1.525410 0.000000 4.838192 6.340537 4.099952 3.151589 7.826449 5.111205 1.515163 2.591443 2.642081 0.000000 4.993439 5.229825 4.514081 4.614008 8.150961 6.676864 1.516394 2.621107 2.585899 2.537137 0.000000 2.725308 2.706649 4.741048 4.322404 6.213653 7.483894 2.614758 1.474573 2.579592 3.874439 3.049370 0.000000 5.460778 6.421687 1.370691 1.209104 5.085463 3.754838 2.619279 2.585393 1.472383 3.054844 3.858417 3.799188 0.000000 1.748703 1.751689 5.946776 5.226624 6.694594 8.541420 3.684215 2.491072 3.826026 4.713585 4.072169 1.330379 4.913533 0.000000 7.745350 8.529686 1.439390 2.711066 4.930092 2.623254 4.874193 4.964012 3.681173 5.105745 5.881856 6.028413 2.411971 7.158027 0.000000 7.735872 8.564109 2.482489 3.030277 3.675331 3.528633 5.675397 5.367189 4.350628 5.972084 6.824770 6.296697 3.061116 7.262097 1.526937 0.000000 8.187596 9.348863 2.398491 2.831908 6.081828 1.151691 5.120754 5.462992 4.281841 4.913842 6.188510 6.734001 2.936215 7.829020 1.472766 2.504758 0.000000 7.062722 7.621409 2.817403 3.286904 2.412256 4.784843 5.593242 4.961959 4.144376 6.167338 6.705094 5.619402 3.166317 6.483864 2.518011 1.391568 3.720536 0.000000 8.730525 9.767251 3.760524 3.940973 4.159951 3.647198 6.865738 6.564267 5.634530 6.963286 8.083688 7.548295 4.258089 8.434581 2.540750 1.396761 2.928477 2.416246 0.000000 7.472199 8.039940 4.199235 4.301579 1.385367 5.829613 6.709724 5.869227 5.298763 7.269804 7.867418 6.372436 4.389287 7.031755 3.798412 2.402623 4.855455 1.392219 2.774854 0.000000 9.078344 10.097404 4.883899 4.840034 3.651555 4.960898 7.811364 7.283134 6.535486 7.972787 9.075388 8.127891 5.241514 8.868076 3.817922 2.412565 4.295190 2.785241 1.393443 2.396073 0.000000 8.497907 9.306563 5.072426 4.998258 2.380014 5.922742 7.750386 6.985503 6.402051 8.114634 8.987860 7.612351 5.304789 8.235960 4.323124 2.796679 5.106298 2.425124 2.422027 1.389937 1.393621 0.000000 5.950850 6.151503 5.062534 4.836928 1.389305 7.420510 6.384242 5.144957 5.115008 7.216293 7.424330 5.141773 4.801491 5.459433 5.308519 4.281657 6.427021 2.954559 4.999906 2.390910 4.684832 3.509665 0.000000 4.890739 5.678760 4.837734 4.023080 2.440327 6.941985 5.626687 4.323453 4.551760 6.287598 6.813495 4.493823 4.226993 4.712851 5.175055 4.275443 6.063763 3.175382 4.993322 2.887267 4.823129 3.867818 1.395464 0.000000 6.080503 5.662243 5.899988 5.892637 2.366368 8.589552 6.886568 5.580567 5.671648 7.912773 7.718653 5.202755 5.670012 5.372501 6.331565 5.440008 7.551136 4.059105 6.253108 3.585197 5.945980 4.716384 1.392888 2.426698 0.000000 3.714010 4.536638 5.513258 4.510465 3.693947 7.760638 5.398992 3.934940 4.606650 6.123846 6.485307 3.796102 4.667622 3.669052 6.114988 5.440038 6.935222 4.385476 6.256008 4.259778 6.176986 5.257531 2.403325 1.393618 2.788618 0.000000 5.175994 4.520849 6.464883 6.229684 3.648193 9.258227 6.699395 5.282809 5.714955 7.778025 7.430532 4.614518 6.002803 4.484959 7.118676 6.393715 8.263103 5.061902 7.297247 4.759972 7.084491 5.907068 2.405298 2.794117 1.394062 2.410258 0.000000 3.898174 3.830407 6.295902 5.627568 4.169822 8.889363 5.979997 4.482530 5.216635 6.925826 6.815936 3.868427 5.558367 3.522041 7.028173 6.399396 7.993332 5.202150 7.304528 5.036808 7.189082 6.137894 2.782819 2.423319 2.420679 1.394632 1.395080 0.000000 2.815627 4.482163 4.022262 2.654902 5.847490 5.972312 2.194317 1.083906 2.204747 2.686212 3.509698 2.176760 2.707325 2.751332 5.041217 5.255351 5.396563 4.887707 6.305602 5.652646 6.930198 6.645943 4.952500 3.899364 5.556393 3.485799 5.268874 4.291857 0.000000 5.239448 5.230712 2.426882 3.278822 5.700627 5.557811 2.222971 2.238206 1.082741 3.518891 2.684949 2.750979 2.155748 4.072587 3.853345 4.561089 4.693105 4.233434 5.928835 5.414840 6.820437 6.613244 5.178507 4.888044 5.543648 4.980435 5.627749 5.360012 3.104400 0.000000 4.750872 6.602736 3.969283 2.475238 7.322106 4.617551 2.180716 2.727012 2.830221 1.089928 3.492743 4.140639 2.790201 4.882208 4.762627 5.447994 4.465399 5.695236 6.308760 6.700115 7.250303 7.428848 6.760816 5.732214 7.599267 5.661390 7.539033 6.634894 2.410865 3.860821 0.000000 5.921669 7.260736 4.058809 3.501721 8.333961 4.654296 2.156410 3.468506 3.089833 1.094801 2.808042 4.737139 3.307674 5.688296 4.965190 6.049738 4.592508 6.444440 6.997043 7.647055 8.133868 8.428987 7.866825 7.031800 8.606403 7.013696 8.586856 7.831055 3.670206 3.812012 1.770930 0.000000 4.659118 6.306559 5.178134 4.110238 8.670245 6.074672 2.142100 3.082954 3.521083 1.094409 2.759884 4.136762 4.092414 4.741095 6.194592 7.015977 5.960759 7.153811 7.981740 8.195002 8.944764 9.045723 7.949298 6.940243 8.574041 6.588630 8.286168 7.322869 3.114586 4.343394 1.768924 1.770228 0.000000 5.101703 4.733903 4.611080 5.032022 7.887864 7.212385 2.184968 2.806535 2.711847 3.494745 1.091489 2.777007 4.119571 3.849135 6.040178 6.902557 6.581832 6.614893 8.235643 7.740907 9.164062 8.954310 7.135452 6.693047 7.256701 6.345590 6.940107 6.478154 3.847672 2.409100 4.343482 3.793617 3.782676 0.000000 4.760870 5.096170 5.521024 5.326789 8.926931 7.487057 2.151726 3.073592 3.468325 2.814411 1.094737 3.305196 4.728690 4.025285 6.864277 7.757189 7.082867 7.606996 8.983829 8.706720 9.938794 9.821505 8.091901 7.378068 8.335344 6.872917 7.890881 7.151189 3.823473 3.677693 3.799060 3.206722 2.591225 1.769701 0.000000 6.039927 6.294275 4.542989 4.916424 8.704629 6.399526 2.151343 3.502569 3.078627 2.759003 1.094186 4.086210 4.118834 5.157955 5.833353 6.968073 6.006749 7.031916 8.190869 8.288411 9.295719 9.348080 8.113934 7.557197 8.476388 7.369111 8.309142 7.763851 4.329075 3.093685 3.779219 2.583272 3.058300 1.768099 1.770167 0.000000 3.695893 2.799628 4.747420 4.836397 6.294224 7.779519 3.003621 2.203861 2.756299 4.448589 3.046277 1.084256 4.077887 2.059417 6.097523 6.435245 6.950175 5.704050 7.762819 6.510071 8.370721 7.824590 5.294693 4.918891 5.176884 4.351168 4.645735 4.200679 3.098552 2.486123 4.850640 5.150535 4.789733 2.402867 3.447991 3.996224 0.000000 8.611559 9.135303 1.994929 3.751589 5.380116 3.087585 5.522112 5.718667 4.315866 5.851260 6.325711 6.676592 3.257405 7.869253 1.093700 2.149132 2.065221 3.051417 2.987784 4.285377 4.235182 4.776160 5.892364 5.965950 6.800623 6.935868 7.665741 7.730656 5.937076 4.245716 5.645226 5.586588 6.945091 6.384207 7.365976 6.155097 6.587821 0.000000 6.440341 6.722614 2.464597 3.198779 2.637278 5.164667 4.910497 4.228594 3.402152 5.706360 5.901574 4.735823 2.751634 5.660116 2.731236 2.162535 4.054937 1.082077 3.405910 2.140422 3.867055 3.395600 2.766709 3.012513 3.626322 3.999029 4.481741 4.642881 4.337271 3.333057 5.389069 6.037481 6.666688 5.699625 6.811218 6.287773 4.710259 3.206175 0.000000 9.394705 10.563522 4.126400 4.303597 5.243676 3.068244 7.222569 7.116082 6.115675 7.137407 8.422577 8.219496 4.678565 9.152505 2.753430 2.160333 2.632116 3.401607 1.083919 3.858608 2.148000 3.399728 6.057536 5.961170 7.317221 7.172066 8.328778 8.271262 6.851181 6.456998 6.475869 7.030348 8.154622 8.671225 9.319251 8.410416 8.454688 3.086398 4.309498 0.000000 9.964967 11.101918 5.850356 5.703558 4.524166 5.426690 8.762343 8.264716 7.539291 8.814117 10.055079 9.148162 6.200964 9.854065 4.686132 3.393900 4.941202 3.869210 2.147479 3.379800 1.083975 2.147347 5.595245 5.710382 6.849851 7.052798 7.998473 8.092658 7.850236 7.863487 8.036990 8.940054 9.768330 10.189212 10.903693 10.245593 9.427485 5.046295 4.951015 2.467164 0.000000 8.986338 9.770536 6.118561 5.930088 2.592188 6.934721 8.648601 7.774968 7.315948 9.027383 9.896429 8.299731 6.282760 8.800987 5.406193 3.879755 6.161887 3.399396 3.411878 2.142763 2.167737 1.083367 3.741809 4.201594 4.833702 5.548257 6.038257 6.344652 7.381553 7.524543 8.309194 9.401754 9.917404 9.832720 10.694387 10.314015 8.529945 5.839792 4.276389 4.304464 2.497717 0.000000 5.198338 6.406320 4.525517 3.409345 2.701024 6.152429 5.545420 4.397031 4.505664 5.968884 6.872957 4.897160 3.877383 5.219035 4.660576 3.703561 5.362807 2.873271 4.260435 2.641452 4.124911 3.379693 2.157404 1.082900 3.407719 2.155375 3.877015 3.405349 3.814613 5.008815 5.270761 6.652225 6.666829 6.907248 7.458214 7.530493 5.424128 5.550790 3.000960 5.159080 4.963612 3.814328 0.000000 7.089337 6.394156 6.368681 6.659937 2.561143 9.107220 7.660171 6.434812 6.367916 8.745266 8.400862 6.019195 6.343697 6.255961 6.716420 5.793848 8.026034 4.408624 6.558030 3.850810 6.179677 4.911674 2.142454 3.400366 1.083886 3.872323 2.166590 3.410886 6.504741 6.097519 8.474634 9.370882 9.452566 7.854456 9.074255 9.100839 5.840587 7.034541 4.014869 7.631258 7.050080 4.945883 4.291383 0.000000 3.001605 4.513265 5.729849 4.348406 4.575382 7.685577 5.121896 3.686820 4.598553 5.649549 6.280990 3.702011 4.681827 3.421031 6.362138 5.807280 6.981987 4.944727 6.577594 4.934401 6.584511 5.819621 3.383145 2.141819 3.872287 1.083686 3.394881 2.153459 3.010539 5.165824 5.121582 6.609713 5.991187 6.297480 6.542426 7.188611 4.482526 7.277030 4.610547 7.397383 7.411969 6.147743 2.470578 4.955941 0.000000 5.670807 4.482650 7.288156 7.196950 4.510317 10.220685 7.364429 5.975605 6.442265 8.535940 7.927500 5.093724 6.876362 4.851694 8.007805 7.336591 9.202666 5.985954 8.271014 5.691390 8.050415 6.841166 3.386462 3.878626 2.145891 3.395622 1.084521 2.154605 6.071463 6.236143 8.388804 9.347856 8.991913 7.327196 8.338952 8.825407 4.978554 8.480616 5.342338 9.309512 8.961817 6.923199 4.961522 2.492067 4.295165 0.000000 3.393182 3.136894 7.019847 6.251198 5.252840 9.619422 6.164514 4.668771 5.639912 7.110184 6.875352 3.832161 6.175322 3.133433 7.863857 7.344701 8.767697 6.195656 8.281438 6.099796 8.212545 7.192505 3.866072 3.404186 3.401943 2.154487 2.153966 1.083253 4.497778 5.801777 6.895814 8.080424 7.354387 6.532157 7.052919 7.892991 4.217637 8.584752 5.581660 9.216771 9.109679 7.393423 4.299637 4.308573 2.485027 2.484542 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9133,.0843,1.7916;4.968,-.8253,-.7884;-1.8246,1.7967,-1.2082;-1.1815,1.6311,.9537;-2.0945,-3.1777,-.4774;-4.0588,3.5263,.7274;1.4432,2.9545,-.2689;1.6744,1.492,.0499;.4638,1.8922,-.7875;1.039,3.866,.872;2.2952,3.6383,-1.3206;2.7494,.7125,-.5913;-.8843,1.7545,-.2118;3.7285,.0827,.0527;-3.2061,1.611,-.8493;-3.5219,.2063,-.3407;-3.6591,2.6745,.0633;-2.652,-.8367,-.6437;-4.6993,-.0461,.3672;-2.9444,-2.1212,-.1935;-4.994,-1.3454,.7753;-4.1137,-2.3921,.5074;-.7391,-3.0448,-.2025;-.2642,-2.2851,.8674;.1341,-3.7653,-1.0139;1.1064,-2.2526,1.1175;1.502,-3.7275,-.7473;1.9938,-2.9712,.3168;1.4382,1.2171,1.0714;.5134,1.7014,-1.8522;.4642,3.348,1.6396;.4388,4.7018,.4981;1.9378,4.2796,1.3399;2.5255,2.9884,-2.1667;3.2407,3.9683,-.8782;1.7763,4.5218,-1.7046;2.7583,.6482,-1.6736;-3.7313,1.7752,-1.7945;-1.74,-.6665,-1.2008;-5.382,.7606,.6079;-5.9072,-1.5407,1.3256;-4.3143,-3.4028,.8421;-.95,-1.7274,1.4929;-.2654,-4.3461,-1.8372;1.4776,-1.6629,1.9475;2.1833,-4.2882,-1.3779;3.0577,-2.9425,.5187; 0.2048716 0.1216007 0.0849806 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= 746 RedAO= T EigKep= 1.23D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.58D-07 NBFU= 744 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= 760 757 757 758 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96947131693 -2050.96947132 1 2.043983136624e+03 -1.061671254208e+04 3.622818981405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 14504 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= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.49D+02 6.01D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 5.36D+01 1.14D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 7.44D-01 5.22D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 3.72D-03 4.11D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.11D-05 2.08D-04. 133 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 1.98D-08 1.07D-05. 60 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 3.03D-11 3.82D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 4.86D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.636 -46.265 391.962 -18.872 19.840 329.156 494.457 -49.752 430.692 -21.834 29.431 406.818 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154240.400S Wed Oct 9 01:01:27 2024 -101.57423 -101.57283 -19.19440 -19.17143 -19.13366 -14.33414 -10.32477 -10.29491 -10.28924 -10.24695 -10.24278 -10.23409 -10.21124 -10.21043 -10.20279 -10.20240 -10.20118 -10.18724 -10.18691 -10.18448 -10.18263 -10.17950 -10.17876 -10.17751 -10.17680 -10.17242 -10.16344 -10.15967 -9.48882 -9.48730 -7.25358 -7.25217 -7.24353 -7.24321 -7.24190 -7.24173 -1.13308 -1.08869 -1.04824 -0.93477 -0.92538 -0.89694 -0.88083 -0.86081 -0.84492 -0.81622 -0.77533 -0.77165 -0.75839 -0.75465 -0.74063 -0.72946 -0.69527 -0.67747 -0.64599 -0.62712 -0.61567 -0.61051 -0.59602 -0.58134 -0.56276 -0.56015 -0.52503 -0.52343 -0.51405 -0.50129 -0.49594 -0.49288 -0.48793 -0.48565 -0.47839 -0.46910 -0.45853 -0.44847 -0.44437 -0.44199 -0.43298 -0.42987 -0.42021 -0.41744 -0.41063 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5.16086 5.30952 5.40902 5.44355 5.66031 5.87491 5.89266 9.78056 9.80945 23.54011 23.58976 23.62587 23.76361 23.79727 23.86746 23.88227 23.94481 23.96470 23.96534 23.97149 23.98336 23.99458 24.01522 24.07520 24.07720 24.09309 24.10420 24.18502 24.19459 24.19964 24.33086 25.93556 25.97214 26.00397 26.12649 26.62226 26.70845 35.87356 49.93355 49.98531 50.02604 215.77616 215.80856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 0.083375 0.288638 0.134310 -0.222152 -0.015958 -0.365764 0.427622 0.629993 -0.348290 -0.572217 -0.500233 -1.205748 -0.621006 0.017869 0.382698 0.962631 -0.034285 0.761423 -0.687790 -0.950481 -0.406149 -0.200697 -0.776318 0.344481 -0.153583 0.350155 -0.456188 -0.205768 0.188032 0.205841 0.162882 0.163375 0.164327 0.152006 0.165026 0.168196 0.198573 0.262369 0.178917 0.169524 0.169404 0.164131 0.183745 0.159102 0.166922 0.163405 0.153651 -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 Cl Cl 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 0.083375 0.288638 0.134310 -0.222152 -0.015958 -0.365764 0.427622 0.818025 -0.142449 -0.081633 -0.015005 -1.007176 -0.621006 0.017869 0.645067 0.962631 -0.034285 0.940340 -0.518266 -0.950481 -0.236745 -0.036565 -0.776318 0.528227 0.005520 0.517078 -0.292782 -0.052117 -0.00000 3.94539190e-01 -4.09003760e-02 -1.83539584e+00 4.65635880e+02 -4.62654862e+01 3.91962472e+02 -1.88715404e+01 1.98401352e+01 3.29155987e+02 -0.0021 -0.0012 0.0002 3.4208 6.3235 9.6859 17.6330 23.3053 27.6416 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2171 23.2699 27.3248 33.1527 38.2124 46.2598 61.8920 69.3253 70.1429 85.1172 109.8868 114.1427 145.1138 153.6263 175.4333 185.0927 206.7499 223.8478 237.8468 238.2422 253.8051 267.5952 287.1823 304.9189 318.4746 324.4705 354.0830 378.7149 393.3598 405.0213 423.2087 431.2476 449.2819 457.8118 468.8119 477.3886 501.2370 533.8215 545.9010 582.5189 609.5970 624.6501 635.6247 639.8489 664.8613 682.4048 702.8206 706.9360 734.8236 747.7345 772.9178 790.8999 821.1908 825.1879 839.6677 847.6568 863.3498 879.6024 890.8430 916.1580 919.2281 925.8584 950.7237 954.5220 983.3522 986.7738 992.9572 999.0465 1006.5660 1008.7547 1013.9330 1015.7285 1019.9307 1042.9820 1048.3593 1072.3006 1101.7657 1105.0648 1112.8315 1128.2251 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7726,-.7592,1.8769;-4.9505,-.5624,-.8008;2.2859,-1.4668,-.8886;1.5659,-1.1199,1.2271;1.3106,3.4721,-.9761;4.8245,-2.2608,1.269;-.6223,-3.2262,.2726;-1.2127,-1.8338,.3538;.0804,-2.0532,-.4251;-.0371,-3.8153,1.54;-1.2533,-4.2579,-.6422;-2.4288,-1.4556,-.3894;1.3383,-1.4979,.1013;-3.5487,-.9909,.1582;3.5701,-.8922,-.5843;3.519,.6098,-.3142;4.2457,-1.6512,.4817;2.4284,1.3445,-.7695;4.5799,1.254,.3264;2.3857,2.7165,-.5373;4.5369,2.634,.5148;3.4344,3.3753,.0937;.0224,3.056,-.6638;-.2798,2.3845,.5216;-.9793,3.4,-1.5685;-1.6068,2.0566,.7933;-2.3027,3.0705,-1.2797;-2.622,2.3972,-.1003;-1.0777,-1.3492,1.3139;.0133,-2.0536,-1.5058;.3733,-3.0558,2.2053;.7591,-4.5267,1.2977;-.819,-4.3566,2.0815;-1.6136,-3.8289,-1.5789;-2.1004,-4.7349,-.1388;-.5241,-5.0365,-.8856;-2.425,-1.5699,-1.4676;4.1439,-1.0717,-1.4979;1.6007,.8683,-1.2785;5.4329,.6892,.6847;5.3599,3.1333,1.013;3.3727,4.4444,.2576;.5051,2.1202,1.2192;-.7128,3.9215,-2.4805;-1.8437,1.5348,1.713;-3.0839,3.3379,-1.9828;-3.6513,2.1406,.119; 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 Cypermethrin CONF5 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 774 A 746 A 746 1194 774 108 108 2899.0000608727 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0593676470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931959 0.000000 6.697337 7.293202 0.000000 5.389976 6.847343 2.261604 0.000000 7.202937 7.450458 5.035024 5.099585 0.000000 8.748394 10.135016 3.424925 3.452809 7.089008 0.000000 4.311036 5.194380 3.591856 3.183648 7.082580 5.620668 0.000000 3.166686 4.113477 3.730724 2.998761 6.023949 6.121046 1.514640 0.000000 4.671119 5.260521 2.328710 2.409839 5.687293 5.041779 1.535145 1.525410 0.000000 4.838192 6.340537 4.099952 3.151589 7.826449 5.111205 1.515163 2.591443 2.642081 0.000000 4.993439 5.229825 4.514081 4.614008 8.150961 6.676864 1.516394 2.621107 2.585899 2.537137 0.000000 2.725308 2.706649 4.741048 4.322404 6.213653 7.483894 2.614758 1.474573 2.579592 3.874439 3.049370 0.000000 5.460778 6.421687 1.370691 1.209104 5.085463 3.754838 2.619279 2.585393 1.472383 3.054844 3.858417 3.799188 0.000000 1.748703 1.751689 5.946776 5.226624 6.694594 8.541420 3.684215 2.491072 3.826026 4.713585 4.072169 1.330379 4.913533 0.000000 7.745350 8.529686 1.439390 2.711066 4.930092 2.623254 4.874193 4.964012 3.681173 5.105745 5.881856 6.028413 2.411971 7.158027 0.000000 7.735872 8.564109 2.482489 3.030277 3.675331 3.528633 5.675397 5.367189 4.350628 5.972084 6.824770 6.296697 3.061116 7.262097 1.526937 0.000000 8.187596 9.348863 2.398491 2.831908 6.081828 1.151691 5.120754 5.462992 4.281841 4.913842 6.188510 6.734001 2.936215 7.829020 1.472766 2.504758 0.000000 7.062722 7.621409 2.817403 3.286904 2.412256 4.784843 5.593242 4.961959 4.144376 6.167338 6.705094 5.619402 3.166317 6.483864 2.518011 1.391568 3.720536 0.000000 8.730525 9.767251 3.760524 3.940973 4.159951 3.647198 6.865738 6.564267 5.634530 6.963286 8.083688 7.548295 4.258089 8.434581 2.540750 1.396761 2.928477 2.416246 0.000000 7.472199 8.039940 4.199235 4.301579 1.385367 5.829613 6.709724 5.869227 5.298763 7.269804 7.867418 6.372436 4.389287 7.031755 3.798412 2.402623 4.855455 1.392219 2.774854 0.000000 9.078344 10.097404 4.883899 4.840034 3.651555 4.960898 7.811364 7.283134 6.535486 7.972787 9.075388 8.127891 5.241514 8.868076 3.817922 2.412565 4.295190 2.785241 1.393443 2.396073 0.000000 8.497907 9.306563 5.072426 4.998258 2.380014 5.922742 7.750386 6.985503 6.402051 8.114634 8.987860 7.612351 5.304789 8.235960 4.323124 2.796679 5.106298 2.425124 2.422027 1.389937 1.393621 0.000000 5.950850 6.151503 5.062534 4.836928 1.389305 7.420510 6.384242 5.144957 5.115008 7.216293 7.424330 5.141773 4.801491 5.459433 5.308519 4.281657 6.427021 2.954559 4.999906 2.390910 4.684832 3.509665 0.000000 4.890739 5.678760 4.837734 4.023080 2.440327 6.941985 5.626687 4.323453 4.551760 6.287598 6.813495 4.493823 4.226993 4.712851 5.175055 4.275443 6.063763 3.175382 4.993322 2.887267 4.823129 3.867818 1.395464 0.000000 6.080503 5.662243 5.899988 5.892637 2.366368 8.589552 6.886568 5.580567 5.671648 7.912773 7.718653 5.202755 5.670012 5.372501 6.331565 5.440008 7.551136 4.059105 6.253108 3.585197 5.945980 4.716384 1.392888 2.426698 0.000000 3.714010 4.536638 5.513258 4.510465 3.693947 7.760638 5.398992 3.934940 4.606650 6.123846 6.485307 3.796102 4.667622 3.669052 6.114988 5.440038 6.935222 4.385476 6.256008 4.259778 6.176986 5.257531 2.403325 1.393618 2.788618 0.000000 5.175994 4.520849 6.464883 6.229684 3.648193 9.258227 6.699395 5.282809 5.714955 7.778025 7.430532 4.614518 6.002803 4.484959 7.118676 6.393715 8.263103 5.061902 7.297247 4.759972 7.084491 5.907068 2.405298 2.794117 1.394062 2.410258 0.000000 3.898174 3.830407 6.295902 5.627568 4.169822 8.889363 5.979997 4.482530 5.216635 6.925826 6.815936 3.868427 5.558367 3.522041 7.028173 6.399396 7.993332 5.202150 7.304528 5.036808 7.189082 6.137894 2.782819 2.423319 2.420679 1.394632 1.395080 0.000000 2.815627 4.482163 4.022262 2.654902 5.847490 5.972312 2.194317 1.083906 2.204747 2.686212 3.509698 2.176760 2.707325 2.751332 5.041217 5.255351 5.396563 4.887707 6.305602 5.652646 6.930198 6.645943 4.952500 3.899364 5.556393 3.485799 5.268874 4.291857 0.000000 5.239448 5.230712 2.426882 3.278822 5.700627 5.557811 2.222971 2.238206 1.082741 3.518891 2.684949 2.750979 2.155748 4.072587 3.853345 4.561089 4.693105 4.233434 5.928835 5.414840 6.820437 6.613244 5.178507 4.888044 5.543648 4.980435 5.627749 5.360012 3.104400 0.000000 4.750872 6.602736 3.969283 2.475238 7.322106 4.617551 2.180716 2.727012 2.830221 1.089928 3.492743 4.140639 2.790201 4.882208 4.762627 5.447994 4.465399 5.695236 6.308760 6.700115 7.250303 7.428848 6.760816 5.732214 7.599267 5.661390 7.539033 6.634894 2.410865 3.860821 0.000000 5.921669 7.260736 4.058809 3.501721 8.333961 4.654296 2.156410 3.468506 3.089833 1.094801 2.808042 4.737139 3.307674 5.688296 4.965190 6.049738 4.592508 6.444440 6.997043 7.647055 8.133868 8.428987 7.866825 7.031800 8.606403 7.013696 8.586856 7.831055 3.670206 3.812012 1.770930 0.000000 4.659118 6.306559 5.178134 4.110238 8.670245 6.074672 2.142100 3.082954 3.521083 1.094409 2.759884 4.136762 4.092414 4.741095 6.194592 7.015977 5.960759 7.153811 7.981740 8.195002 8.944764 9.045723 7.949298 6.940243 8.574041 6.588630 8.286168 7.322869 3.114586 4.343394 1.768924 1.770228 0.000000 5.101703 4.733903 4.611080 5.032022 7.887864 7.212385 2.184968 2.806535 2.711847 3.494745 1.091489 2.777007 4.119571 3.849135 6.040178 6.902557 6.581832 6.614893 8.235643 7.740907 9.164062 8.954310 7.135452 6.693047 7.256701 6.345590 6.940107 6.478154 3.847672 2.409100 4.343482 3.793617 3.782676 0.000000 4.760870 5.096170 5.521024 5.326789 8.926931 7.487057 2.151726 3.073592 3.468325 2.814411 1.094737 3.305196 4.728690 4.025285 6.864277 7.757189 7.082867 7.606996 8.983829 8.706720 9.938794 9.821505 8.091901 7.378068 8.335344 6.872917 7.890881 7.151189 3.823473 3.677693 3.799060 3.206722 2.591225 1.769701 0.000000 6.039927 6.294275 4.542989 4.916424 8.704629 6.399526 2.151343 3.502569 3.078627 2.759003 1.094186 4.086210 4.118834 5.157955 5.833353 6.968073 6.006749 7.031916 8.190869 8.288411 9.295719 9.348080 8.113934 7.557197 8.476388 7.369111 8.309142 7.763851 4.329075 3.093685 3.779219 2.583272 3.058300 1.768099 1.770167 0.000000 3.695893 2.799628 4.747420 4.836397 6.294224 7.779519 3.003621 2.203861 2.756299 4.448589 3.046277 1.084256 4.077887 2.059417 6.097523 6.435245 6.950175 5.704050 7.762819 6.510071 8.370721 7.824590 5.294693 4.918891 5.176884 4.351168 4.645735 4.200679 3.098552 2.486123 4.850640 5.150535 4.789733 2.402867 3.447991 3.996224 0.000000 8.611559 9.135303 1.994929 3.751589 5.380116 3.087585 5.522112 5.718667 4.315866 5.851260 6.325711 6.676592 3.257405 7.869253 1.093700 2.149132 2.065221 3.051417 2.987784 4.285377 4.235182 4.776160 5.892364 5.965950 6.800623 6.935868 7.665741 7.730656 5.937076 4.245716 5.645226 5.586588 6.945091 6.384207 7.365976 6.155097 6.587821 0.000000 6.440341 6.722614 2.464597 3.198779 2.637278 5.164667 4.910497 4.228594 3.402152 5.706360 5.901574 4.735823 2.751634 5.660116 2.731236 2.162535 4.054937 1.082077 3.405910 2.140422 3.867055 3.395600 2.766709 3.012513 3.626322 3.999029 4.481741 4.642881 4.337271 3.333057 5.389069 6.037481 6.666688 5.699625 6.811218 6.287773 4.710259 3.206175 0.000000 9.394705 10.563522 4.126400 4.303597 5.243676 3.068244 7.222569 7.116082 6.115675 7.137407 8.422577 8.219496 4.678565 9.152505 2.753430 2.160333 2.632116 3.401607 1.083919 3.858608 2.148000 3.399728 6.057536 5.961170 7.317221 7.172066 8.328778 8.271262 6.851181 6.456998 6.475869 7.030348 8.154622 8.671225 9.319251 8.410416 8.454688 3.086398 4.309498 0.000000 9.964967 11.101918 5.850356 5.703558 4.524166 5.426690 8.762343 8.264716 7.539291 8.814117 10.055079 9.148162 6.200964 9.854065 4.686132 3.393900 4.941202 3.869210 2.147479 3.379800 1.083975 2.147347 5.595245 5.710382 6.849851 7.052798 7.998473 8.092658 7.850236 7.863487 8.036990 8.940054 9.768330 10.189212 10.903693 10.245593 9.427485 5.046295 4.951015 2.467164 0.000000 8.986338 9.770536 6.118561 5.930088 2.592188 6.934721 8.648601 7.774968 7.315948 9.027383 9.896429 8.299731 6.282760 8.800987 5.406193 3.879755 6.161887 3.399396 3.411878 2.142763 2.167737 1.083367 3.741809 4.201594 4.833702 5.548257 6.038257 6.344652 7.381553 7.524543 8.309194 9.401754 9.917404 9.832720 10.694387 10.314015 8.529945 5.839792 4.276389 4.304464 2.497717 0.000000 5.198338 6.406320 4.525517 3.409345 2.701024 6.152429 5.545420 4.397031 4.505664 5.968884 6.872957 4.897160 3.877383 5.219035 4.660576 3.703561 5.362807 2.873271 4.260435 2.641452 4.124911 3.379693 2.157404 1.082900 3.407719 2.155375 3.877015 3.405349 3.814613 5.008815 5.270761 6.652225 6.666829 6.907248 7.458214 7.530493 5.424128 5.550790 3.000960 5.159080 4.963612 3.814328 0.000000 7.089337 6.394156 6.368681 6.659937 2.561143 9.107220 7.660171 6.434812 6.367916 8.745266 8.400862 6.019195 6.343697 6.255961 6.716420 5.793848 8.026034 4.408624 6.558030 3.850810 6.179677 4.911674 2.142454 3.400366 1.083886 3.872323 2.166590 3.410886 6.504741 6.097519 8.474634 9.370882 9.452566 7.854456 9.074255 9.100839 5.840587 7.034541 4.014869 7.631258 7.050080 4.945883 4.291383 0.000000 3.001605 4.513265 5.729849 4.348406 4.575382 7.685577 5.121896 3.686820 4.598553 5.649549 6.280990 3.702011 4.681827 3.421031 6.362138 5.807280 6.981987 4.944727 6.577594 4.934401 6.584511 5.819621 3.383145 2.141819 3.872287 1.083686 3.394881 2.153459 3.010539 5.165824 5.121582 6.609713 5.991187 6.297480 6.542426 7.188611 4.482526 7.277030 4.610547 7.397383 7.411969 6.147743 2.470578 4.955941 0.000000 5.670807 4.482650 7.288156 7.196950 4.510317 10.220685 7.364429 5.975605 6.442265 8.535940 7.927500 5.093724 6.876362 4.851694 8.007805 7.336591 9.202666 5.985954 8.271014 5.691390 8.050415 6.841166 3.386462 3.878626 2.145891 3.395622 1.084521 2.154605 6.071463 6.236143 8.388804 9.347856 8.991913 7.327196 8.338952 8.825407 4.978554 8.480616 5.342338 9.309512 8.961817 6.923199 4.961522 2.492067 4.295165 0.000000 3.393182 3.136894 7.019847 6.251198 5.252840 9.619422 6.164514 4.668771 5.639912 7.110184 6.875352 3.832161 6.175322 3.133433 7.863857 7.344701 8.767697 6.195656 8.281438 6.099796 8.212545 7.192505 3.866072 3.404186 3.401943 2.154487 2.153966 1.083253 4.497778 5.801777 6.895814 8.080424 7.354387 6.532157 7.052919 7.892991 4.217637 8.584752 5.581660 9.216771 9.109679 7.393423 4.299637 4.308573 2.485027 2.484542 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9133,.0843,1.7916;4.968,-.8253,-.7884;-1.8246,1.7967,-1.2082;-1.1815,1.6311,.9537;-2.0945,-3.1777,-.4774;-4.0588,3.5263,.7274;1.4432,2.9545,-.2689;1.6744,1.492,.0499;.4638,1.8922,-.7875;1.039,3.866,.872;2.2952,3.6383,-1.3206;2.7494,.7125,-.5913;-.8843,1.7545,-.2118;3.7285,.0827,.0527;-3.2061,1.611,-.8493;-3.5219,.2063,-.3407;-3.6591,2.6745,.0633;-2.652,-.8367,-.6437;-4.6993,-.0461,.3672;-2.9444,-2.1212,-.1935;-4.994,-1.3454,.7753;-4.1137,-2.3921,.5074;-.7391,-3.0448,-.2025;-.2642,-2.2851,.8674;.1341,-3.7653,-1.0139;1.1064,-2.2526,1.1175;1.502,-3.7275,-.7473;1.9938,-2.9712,.3168;1.4382,1.2171,1.0714;.5134,1.7014,-1.8522;.4642,3.348,1.6396;.4388,4.7018,.4981;1.9378,4.2796,1.3399;2.5255,2.9884,-2.1667;3.2407,3.9683,-.8782;1.7763,4.5218,-1.7046;2.7583,.6482,-1.6736;-3.7313,1.7752,-1.7945;-1.74,-.6665,-1.2008;-5.382,.7606,.6079;-5.9072,-1.5407,1.3256;-4.3143,-3.4028,.8421;-.95,-1.7274,1.4929;-.2654,-4.3461,-1.8372;1.4776,-1.6629,1.9475;2.1833,-4.2882,-1.3779;3.0577,-2.9425,.5187; 0.2048716 0.1216007 0.0849806 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= 746 RedAO= T EigKep= 1.23D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.58D-07 NBFU= 744 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= 760 757 757 758 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96947131657 -2050.96947131627 0.000000000295 -2050.96947132 2 2.043983137008e+03 -1.061671254247e+04 3.622818981414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT1965.600S Wed Oct 9 01:09:42 2024 -101.57423 -101.57283 -19.19440 -19.17143 -19.13366 -14.33414 -10.32477 -10.29491 -10.28924 -10.24695 -10.24278 -10.23409 -10.21124 -10.21043 -10.20279 -10.20240 -10.20118 -10.18724 -10.18691 -10.18448 -10.18263 -10.17950 -10.17876 -10.17751 -10.17680 -10.17242 -10.16344 -10.15967 -9.48882 -9.48730 -7.25358 -7.25217 -7.24353 -7.24321 -7.24190 -7.24173 -1.13308 -1.08869 -1.04824 -0.93477 -0.92538 -0.89694 -0.88083 -0.86081 -0.84492 -0.81622 -0.77533 -0.77165 -0.75839 -0.75465 -0.74063 -0.72946 -0.69527 -0.67747 -0.64599 -0.62712 -0.61567 -0.61051 -0.59602 -0.58134 -0.56276 -0.56015 -0.52503 -0.52343 -0.51405 -0.50129 -0.49594 -0.49288 -0.48793 -0.48565 -0.47839 -0.46910 -0.45853 -0.44847 -0.44437 -0.44199 -0.43298 -0.42987 -0.42021 -0.41744 -0.41063 -0.40683 -0.40508 -0.40083 -0.39326 -0.38605 -0.38468 -0.38109 -0.37651 -0.37170 -0.36709 -0.36237 -0.35751 -0.35569 -0.34913 -0.34793 -0.34067 -0.33777 -0.33603 -0.32592 -0.32266 -0.30772 -0.29350 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0.29050 0.29094 0.29452 0.29856 0.29903 0.30228 0.30861 0.30975 0.31182 0.31618 0.31867 0.32102 0.32328 0.32387 0.32916 0.33157 0.33626 0.34029 0.34425 0.34862 0.35223 0.35347 0.35757 0.36100 0.36152 0.36613 0.37016 0.37184 0.37722 0.37962 0.38444 0.38738 0.39852 0.40053 0.40564 0.41129 0.41258 0.41920 0.42038 0.43304 0.43883 0.45097 0.45577 0.46296 0.46534 0.47100 0.47399 0.47669 0.48731 0.49078 0.49805 0.50001 0.51082 0.51413 0.51497 0.52098 0.52450 0.53017 0.53862 0.54664 0.54700 0.55568 0.56149 0.56734 0.57212 0.57525 0.57871 0.58094 0.58705 0.58867 0.59183 0.59630 0.60052 0.60362 0.61083 0.61228 0.61699 0.62051 0.62482 0.62976 0.63581 0.64357 0.64985 0.65181 0.65625 0.66365 0.67025 0.67241 0.67464 0.67851 0.67986 0.68691 0.68998 0.69512 0.69771 0.70141 0.70326 0.70796 0.71110 0.71450 0.71768 0.72121 0.72470 0.73044 0.73462 0.74151 0.74440 0.74824 0.75134 0.75558 0.75887 0.76362 0.76718 0.76957 0.77395 0.77885 0.78154 0.78369 0.79230 0.79541 0.79922 0.80225 0.80618 0.81371 0.81754 0.82303 0.82725 0.82994 0.83943 0.84364 0.85038 0.85285 0.85826 0.85948 0.86674 0.87048 0.87913 0.88705 0.88876 0.89405 0.90208 0.90803 0.91533 0.91707 0.92759 0.93194 0.93711 0.94147 0.94422 0.95103 0.95423 0.96103 0.96597 0.96855 0.97505 0.97852 0.98199 0.98746 0.99057 1.00643 1.01095 1.01500 1.02382 1.02995 1.03686 1.04237 1.04879 1.05754 1.06326 1.06797 1.08082 1.08310 1.08699 1.09274 1.09520 1.10080 1.11218 1.11766 1.12493 1.13510 1.13747 1.14381 1.16150 1.16561 1.17879 1.18484 1.19031 1.19790 1.21215 1.22556 1.23801 1.24383 1.26062 1.26494 1.28498 1.29997 1.30780 1.31062 1.31774 1.32666 1.33007 1.34066 1.34861 1.35930 1.36899 1.38568 1.39280 1.41116 1.41919 1.42507 1.43848 1.45199 1.46258 1.46664 1.47050 1.47502 1.48398 1.49323 1.50345 1.50918 1.52210 1.52447 1.52782 1.53194 1.54192 1.54667 1.55500 1.55872 1.56904 1.57029 1.58100 1.58397 1.58962 1.59571 1.60109 1.60540 1.61391 1.61849 1.63564 1.64179 1.65475 1.66040 1.66449 1.67237 1.67908 1.68068 1.68311 1.68724 1.69258 1.70169 1.70903 1.71727 1.72346 1.72680 1.73531 1.74575 1.75088 1.75808 1.76682 1.76857 1.77072 1.79105 1.79491 1.80283 1.80789 1.81477 1.82573 1.83852 1.84805 1.85453 1.85704 1.87261 1.88261 1.88967 1.89856 1.90380 1.90850 1.91677 1.92888 1.93253 1.93768 1.94162 1.94657 1.95490 1.95843 1.96859 1.97111 1.98804 1.99199 1.99970 2.00431 2.01375 2.01540 2.01780 2.02231 2.03421 2.03676 2.04716 2.05633 2.06139 2.08120 2.08405 2.08872 2.09666 2.09988 2.10734 2.11519 2.12193 2.13633 2.14187 2.15968 2.17470 2.17612 2.19276 2.20662 2.23867 2.23976 2.25638 2.27254 2.28435 2.28709 2.30206 2.31599 2.33055 2.34189 2.34499 2.35610 2.36053 2.36739 2.39544 2.40178 2.41176 2.41887 2.42690 2.44560 2.45360 2.47130 2.48238 2.49184 2.49768 2.50528 2.51161 2.51801 2.52592 2.53105 2.55139 2.55744 2.56753 2.57473 2.59468 2.61981 2.63272 2.63572 2.64219 2.64926 2.66018 2.66789 2.67533 2.67816 2.69290 2.70294 2.71116 2.72668 2.73081 2.73343 2.74082 2.74701 2.75175 2.76348 2.76482 2.77639 2.78234 2.78514 2.78935 2.79452 2.79909 2.80520 2.81083 2.81820 2.82502 2.83386 2.83845 2.84804 2.86000 2.86500 2.87044 2.88012 2.88429 2.89372 2.90008 2.91607 2.92899 2.93581 2.94403 2.94997 2.95690 2.96081 2.98221 2.98499 3.00245 3.00972 3.02417 3.04594 3.05584 3.06738 3.07218 3.08424 3.09396 3.10718 3.12177 3.12540 3.13303 3.14928 3.15831 3.17082 3.18398 3.19456 3.20418 3.21137 3.22172 3.22265 3.26226 3.28765 3.29862 3.34447 3.36330 3.37260 3.38058 3.39204 3.40616 3.41794 3.45864 3.48592 3.52921 3.54893 3.56256 3.58511 3.61482 3.62630 3.64448 3.65221 3.67253 3.70219 3.71492 3.73801 3.79115 3.80447 3.82675 3.84031 3.84673 3.85854 3.94805 3.99184 4.00341 4.01280 4.02510 4.04123 4.08579 4.10786 4.13653 4.13914 4.16415 4.17996 4.18057 4.22721 4.24910 4.31516 4.32353 4.53291 4.55695 4.62935 4.84544 4.85114 5.09946 5.15586 5.16086 5.30952 5.40902 5.44355 5.66031 5.87491 5.89266 9.78056 9.80945 23.54011 23.58976 23.62587 23.76361 23.79727 23.86746 23.88227 23.94481 23.96470 23.96534 23.97149 23.98336 23.99458 24.01522 24.07520 24.07720 24.09309 24.10420 24.18502 24.19459 24.19964 24.33086 25.93556 25.97214 26.00397 26.12649 26.62226 26.70845 35.87356 49.93355 49.98531 50.02604 215.77616 215.80856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 0.083375 0.288638 0.134310 -0.222152 -0.015959 -0.365764 0.427622 0.629993 -0.348290 -0.572217 -0.500233 -1.205749 -0.621006 0.017869 0.382698 0.962631 -0.034285 0.761423 -0.687790 -0.950481 -0.406149 -0.200697 -0.776318 0.344481 -0.153583 0.350155 -0.456188 -0.205768 0.188032 0.205841 0.162882 0.163375 0.164327 0.152006 0.165026 0.168196 0.198573 0.262369 0.178917 0.169524 0.169404 0.164131 0.183745 0.159102 0.166922 0.163405 0.153651 -0.00000 1.0028 -0.1040 -4.6651 4.7728 -180.8345 -188.9020 -174.9208 18.4982 2.8896 -10.6930 0.7180 -7.3496 6.6316 18.4982 2.8896 -10.6930 -67.3495 -17.3434 -11.0397 103.8301 -65.2876 -22.8090 19.8818 -4.7070 -45.7085 50.6356 -9706.8773 -6145.3774 -1030.1551 314.1977 -43.6827 330.6164 -15.1874 50.5965 -3.0655 -2814.6537 -1779.3321 -1155.2283 -197.8575 40.7042 19.0634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9694713 RMSD=2.404e-09 Dipole=-0.3446563,-0.3521322,-1.8119674 Quadrupole=-6.1400013,3.8958175,2.2441838,12.4708103,-6.4010222,7.6640608 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7726244586 -0.7591603386 1.8769366212 0 -4.9504999698 -0.5624291914 -0.8008032175 0 2.285880141 -1.4667998112 -0.8885807558 0 1.5658581605 -1.1199242041 1.2270983952 0 1.3105918244 3.4720886548 -0.9760868901 0 4.8244599788 -2.2608206621 1.2690228418 0 -0.622283972 -3.2262466429 0.2726076543 0 -1.2126971271 -1.8337853704 0.3538291111 0 0.0803724131 -2.0531505942 -0.4250959458 0 -0.037071669 -3.8153349639 1.5399747345 0 -1.2533074303 -4.2579250158 -0.6422141717 0 -2.4288049523 -1.4556117256 -0.3894283756 0 1.3383141305 -1.4978524659 0.1013424806 0 -3.5486696406 -0.9909347429 0.1581913058 0 3.5700584375 -0.8922126728 -0.5843125195 0 3.5190416228 0.6097858896 -0.3142502399 0 4.2457461822 -1.651226466 0.4817001494 0 2.4284308204 1.3444743545 -0.7695101954 0 4.5799367845 1.2539725885 0.3264260457 0 2.3856884028 2.716526013 -0.5373012562 0 4.5368593264 2.6339591821 0.5147497574 0 3.4344031671 3.3752513971 0.0937329061 0 0.0223793485 3.0559541996 -0.663824431 0 -0.2798087079 2.3844877997 0.521559603 0 -0.979297386 3.4000500207 -1.5684672813 0 -1.6067765031 2.0566298789 0.7932872642 0 -2.3026949326 3.0704602057 -1.279679212 0 -2.6219509806 2.3971556823 -0.1002787012 0 -1.0776979222 -1.3492157804 1.3139432423 0 0.0133353691 -2.0536442917 -1.5057598209 0 0.3732648779 -3.0558011674 2.2053139466 0 0.759067559 -4.5267048246 1.2976834678 0 -0.8190374131 -4.3566391125 2.0815007577 0 -1.6136231242 -3.8288665744 -1.5789269012 0 -2.1003623388 -4.7348825674 -0.138766601 0 -0.5240762557 -5.0365178492 -0.8856460505 0 -2.4249649283 -1.5698605048 -1.4676411464 0 4.143921015 -1.0716532075 -1.4979117633 0 1.600709324 0.8683157484 -1.2784706131 0 5.4328850437 0.6891837801 0.6847189455 0 5.3598888976 3.1333187424 1.0130101785 0 3.3726663629 4.4443751665 0.2575850974 0 0.505144699 2.1202083961 1.2191815081 0 -0.7127955557 3.9214931165 -2.4805437397 0 -1.8437143268 1.5347587822 1.7130075218 0 -3.0838927863 3.3379320952 -1.9827962755 0 -3.6512908836 2.1405719891 0.1189505239 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7726,-.7592,1.8769;-4.9505,-.5624,-.8008;2.2859,-1.4668,-.8886;1.5659,-1.1199,1.2271;1.3106,3.4721,-.9761;4.8245,-2.2608,1.269;-.6223,-3.2262,.2726;-1.2127,-1.8338,.3538;.0804,-2.0532,-.4251;-.0371,-3.8153,1.54;-1.2533,-4.2579,-.6422;-2.4288,-1.4556,-.3894;1.3383,-1.4979,.1013;-3.5487,-.9909,.1582;3.5701,-.8922,-.5843;3.519,.6098,-.3142;4.2457,-1.6512,.4817;2.4284,1.3445,-.7695;4.5799,1.254,.3264;2.3857,2.7165,-.5373;4.5369,2.634,.5148;3.4344,3.3753,.0937;.0224,3.056,-.6638;-.2798,2.3845,.5216;-.9793,3.4,-1.5685;-1.6068,2.0566,.7933;-2.3027,3.0705,-1.2797;-2.622,2.3972,-.1003;-1.0777,-1.3492,1.3139;.0133,-2.0536,-1.5058;.3733,-3.0558,2.2053;.7591,-4.5267,1.2977;-.819,-4.3566,2.0815;-1.6136,-3.8289,-1.5789;-2.1004,-4.7349,-.1388;-.5241,-5.0365,-.8856;-2.425,-1.5699,-1.4676;4.1439,-1.0717,-1.4979;1.6007,.8683,-1.2785;5.4329,.6892,.6847;5.3599,3.1333,1.013;3.3727,4.4444,.2576;.5051,2.1202,1.2192;-.7128,3.9215,-2.4805;-1.8437,1.5348,1.713;-3.0839,3.3379,-1.9828;-3.6513,2.1406,.119; 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 Cypermethrin CONF5 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 774 A 746 A 746 1194 774 108 108 2899.0000608727 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0593676470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931959 0.000000 6.697337 7.293202 0.000000 5.389976 6.847343 2.261604 0.000000 7.202937 7.450458 5.035024 5.099585 0.000000 8.748394 10.135016 3.424925 3.452809 7.089008 0.000000 4.311036 5.194380 3.591856 3.183648 7.082580 5.620668 0.000000 3.166686 4.113477 3.730724 2.998761 6.023949 6.121046 1.514640 0.000000 4.671119 5.260521 2.328710 2.409839 5.687293 5.041779 1.535145 1.525410 0.000000 4.838192 6.340537 4.099952 3.151589 7.826449 5.111205 1.515163 2.591443 2.642081 0.000000 4.993439 5.229825 4.514081 4.614008 8.150961 6.676864 1.516394 2.621107 2.585899 2.537137 0.000000 2.725308 2.706649 4.741048 4.322404 6.213653 7.483894 2.614758 1.474573 2.579592 3.874439 3.049370 0.000000 5.460778 6.421687 1.370691 1.209104 5.085463 3.754838 2.619279 2.585393 1.472383 3.054844 3.858417 3.799188 0.000000 1.748703 1.751689 5.946776 5.226624 6.694594 8.541420 3.684215 2.491072 3.826026 4.713585 4.072169 1.330379 4.913533 0.000000 7.745350 8.529686 1.439390 2.711066 4.930092 2.623254 4.874193 4.964012 3.681173 5.105745 5.881856 6.028413 2.411971 7.158027 0.000000 7.735872 8.564109 2.482489 3.030277 3.675331 3.528633 5.675397 5.367189 4.350628 5.972084 6.824770 6.296697 3.061116 7.262097 1.526937 0.000000 8.187596 9.348863 2.398491 2.831908 6.081828 1.151691 5.120754 5.462992 4.281841 4.913842 6.188510 6.734001 2.936215 7.829020 1.472766 2.504758 0.000000 7.062722 7.621409 2.817403 3.286904 2.412256 4.784843 5.593242 4.961959 4.144376 6.167338 6.705094 5.619402 3.166317 6.483864 2.518011 1.391568 3.720536 0.000000 8.730525 9.767251 3.760524 3.940973 4.159951 3.647198 6.865738 6.564267 5.634530 6.963286 8.083688 7.548295 4.258089 8.434581 2.540750 1.396761 2.928477 2.416246 0.000000 7.472199 8.039940 4.199235 4.301579 1.385367 5.829613 6.709724 5.869227 5.298763 7.269804 7.867418 6.372436 4.389287 7.031755 3.798412 2.402623 4.855455 1.392219 2.774854 0.000000 9.078344 10.097404 4.883899 4.840034 3.651555 4.960898 7.811364 7.283134 6.535486 7.972787 9.075388 8.127891 5.241514 8.868076 3.817922 2.412565 4.295190 2.785241 1.393443 2.396073 0.000000 8.497907 9.306563 5.072426 4.998258 2.380014 5.922742 7.750386 6.985503 6.402051 8.114634 8.987860 7.612351 5.304789 8.235960 4.323124 2.796679 5.106298 2.425124 2.422027 1.389937 1.393621 0.000000 5.950850 6.151503 5.062534 4.836928 1.389305 7.420510 6.384242 5.144957 5.115008 7.216293 7.424330 5.141773 4.801491 5.459433 5.308519 4.281657 6.427021 2.954559 4.999906 2.390910 4.684832 3.509665 0.000000 4.890739 5.678760 4.837734 4.023080 2.440327 6.941985 5.626687 4.323453 4.551760 6.287598 6.813495 4.493823 4.226993 4.712851 5.175055 4.275443 6.063763 3.175382 4.993322 2.887267 4.823129 3.867818 1.395464 0.000000 6.080503 5.662243 5.899988 5.892637 2.366368 8.589552 6.886568 5.580567 5.671648 7.912773 7.718653 5.202755 5.670012 5.372501 6.331565 5.440008 7.551136 4.059105 6.253108 3.585197 5.945980 4.716384 1.392888 2.426698 0.000000 3.714010 4.536638 5.513258 4.510465 3.693947 7.760638 5.398992 3.934940 4.606650 6.123846 6.485307 3.796102 4.667622 3.669052 6.114988 5.440038 6.935222 4.385476 6.256008 4.259778 6.176986 5.257531 2.403325 1.393618 2.788618 0.000000 5.175994 4.520849 6.464883 6.229684 3.648193 9.258227 6.699395 5.282809 5.714955 7.778025 7.430532 4.614518 6.002803 4.484959 7.118676 6.393715 8.263103 5.061902 7.297247 4.759972 7.084491 5.907068 2.405298 2.794117 1.394062 2.410258 0.000000 3.898174 3.830407 6.295902 5.627568 4.169822 8.889363 5.979997 4.482530 5.216635 6.925826 6.815936 3.868427 5.558367 3.522041 7.028173 6.399396 7.993332 5.202150 7.304528 5.036808 7.189082 6.137894 2.782819 2.423319 2.420679 1.394632 1.395080 0.000000 2.815627 4.482163 4.022262 2.654902 5.847490 5.972312 2.194317 1.083906 2.204747 2.686212 3.509698 2.176760 2.707325 2.751332 5.041217 5.255351 5.396563 4.887707 6.305602 5.652646 6.930198 6.645943 4.952500 3.899364 5.556393 3.485799 5.268874 4.291857 0.000000 5.239448 5.230712 2.426882 3.278822 5.700627 5.557811 2.222971 2.238206 1.082741 3.518891 2.684949 2.750979 2.155748 4.072587 3.853345 4.561089 4.693105 4.233434 5.928835 5.414840 6.820437 6.613244 5.178507 4.888044 5.543648 4.980435 5.627749 5.360012 3.104400 0.000000 4.750872 6.602736 3.969283 2.475238 7.322106 4.617551 2.180716 2.727012 2.830221 1.089928 3.492743 4.140639 2.790201 4.882208 4.762627 5.447994 4.465399 5.695236 6.308760 6.700115 7.250303 7.428848 6.760816 5.732214 7.599267 5.661390 7.539033 6.634894 2.410865 3.860821 0.000000 5.921669 7.260736 4.058809 3.501721 8.333961 4.654296 2.156410 3.468506 3.089833 1.094801 2.808042 4.737139 3.307674 5.688296 4.965190 6.049738 4.592508 6.444440 6.997043 7.647055 8.133868 8.428987 7.866825 7.031800 8.606403 7.013696 8.586856 7.831055 3.670206 3.812012 1.770930 0.000000 4.659118 6.306559 5.178134 4.110238 8.670245 6.074672 2.142100 3.082954 3.521083 1.094409 2.759884 4.136762 4.092414 4.741095 6.194592 7.015977 5.960759 7.153811 7.981740 8.195002 8.944764 9.045723 7.949298 6.940243 8.574041 6.588630 8.286168 7.322869 3.114586 4.343394 1.768924 1.770228 0.000000 5.101703 4.733903 4.611080 5.032022 7.887864 7.212385 2.184968 2.806535 2.711847 3.494745 1.091489 2.777007 4.119571 3.849135 6.040178 6.902557 6.581832 6.614893 8.235643 7.740907 9.164062 8.954310 7.135452 6.693047 7.256701 6.345590 6.940107 6.478154 3.847672 2.409100 4.343482 3.793617 3.782676 0.000000 4.760870 5.096170 5.521024 5.326789 8.926931 7.487057 2.151726 3.073592 3.468325 2.814411 1.094737 3.305196 4.728690 4.025285 6.864277 7.757189 7.082867 7.606996 8.983829 8.706720 9.938794 9.821505 8.091901 7.378068 8.335344 6.872917 7.890881 7.151189 3.823473 3.677693 3.799060 3.206722 2.591225 1.769701 0.000000 6.039927 6.294275 4.542989 4.916424 8.704629 6.399526 2.151343 3.502569 3.078627 2.759003 1.094186 4.086210 4.118834 5.157955 5.833353 6.968073 6.006749 7.031916 8.190869 8.288411 9.295719 9.348080 8.113934 7.557197 8.476388 7.369111 8.309142 7.763851 4.329075 3.093685 3.779219 2.583272 3.058300 1.768099 1.770167 0.000000 3.695893 2.799628 4.747420 4.836397 6.294224 7.779519 3.003621 2.203861 2.756299 4.448589 3.046277 1.084256 4.077887 2.059417 6.097523 6.435245 6.950175 5.704050 7.762819 6.510071 8.370721 7.824590 5.294693 4.918891 5.176884 4.351168 4.645735 4.200679 3.098552 2.486123 4.850640 5.150535 4.789733 2.402867 3.447991 3.996224 0.000000 8.611559 9.135303 1.994929 3.751589 5.380116 3.087585 5.522112 5.718667 4.315866 5.851260 6.325711 6.676592 3.257405 7.869253 1.093700 2.149132 2.065221 3.051417 2.987784 4.285377 4.235182 4.776160 5.892364 5.965950 6.800623 6.935868 7.665741 7.730656 5.937076 4.245716 5.645226 5.586588 6.945091 6.384207 7.365976 6.155097 6.587821 0.000000 6.440341 6.722614 2.464597 3.198779 2.637278 5.164667 4.910497 4.228594 3.402152 5.706360 5.901574 4.735823 2.751634 5.660116 2.731236 2.162535 4.054937 1.082077 3.405910 2.140422 3.867055 3.395600 2.766709 3.012513 3.626322 3.999029 4.481741 4.642881 4.337271 3.333057 5.389069 6.037481 6.666688 5.699625 6.811218 6.287773 4.710259 3.206175 0.000000 9.394705 10.563522 4.126400 4.303597 5.243676 3.068244 7.222569 7.116082 6.115675 7.137407 8.422577 8.219496 4.678565 9.152505 2.753430 2.160333 2.632116 3.401607 1.083919 3.858608 2.148000 3.399728 6.057536 5.961170 7.317221 7.172066 8.328778 8.271262 6.851181 6.456998 6.475869 7.030348 8.154622 8.671225 9.319251 8.410416 8.454688 3.086398 4.309498 0.000000 9.964967 11.101918 5.850356 5.703558 4.524166 5.426690 8.762343 8.264716 7.539291 8.814117 10.055079 9.148162 6.200964 9.854065 4.686132 3.393900 4.941202 3.869210 2.147479 3.379800 1.083975 2.147347 5.595245 5.710382 6.849851 7.052798 7.998473 8.092658 7.850236 7.863487 8.036990 8.940054 9.768330 10.189212 10.903693 10.245593 9.427485 5.046295 4.951015 2.467164 0.000000 8.986338 9.770536 6.118561 5.930088 2.592188 6.934721 8.648601 7.774968 7.315948 9.027383 9.896429 8.299731 6.282760 8.800987 5.406193 3.879755 6.161887 3.399396 3.411878 2.142763 2.167737 1.083367 3.741809 4.201594 4.833702 5.548257 6.038257 6.344652 7.381553 7.524543 8.309194 9.401754 9.917404 9.832720 10.694387 10.314015 8.529945 5.839792 4.276389 4.304464 2.497717 0.000000 5.198338 6.406320 4.525517 3.409345 2.701024 6.152429 5.545420 4.397031 4.505664 5.968884 6.872957 4.897160 3.877383 5.219035 4.660576 3.703561 5.362807 2.873271 4.260435 2.641452 4.124911 3.379693 2.157404 1.082900 3.407719 2.155375 3.877015 3.405349 3.814613 5.008815 5.270761 6.652225 6.666829 6.907248 7.458214 7.530493 5.424128 5.550790 3.000960 5.159080 4.963612 3.814328 0.000000 7.089337 6.394156 6.368681 6.659937 2.561143 9.107220 7.660171 6.434812 6.367916 8.745266 8.400862 6.019195 6.343697 6.255961 6.716420 5.793848 8.026034 4.408624 6.558030 3.850810 6.179677 4.911674 2.142454 3.400366 1.083886 3.872323 2.166590 3.410886 6.504741 6.097519 8.474634 9.370882 9.452566 7.854456 9.074255 9.100839 5.840587 7.034541 4.014869 7.631258 7.050080 4.945883 4.291383 0.000000 3.001605 4.513265 5.729849 4.348406 4.575382 7.685577 5.121896 3.686820 4.598553 5.649549 6.280990 3.702011 4.681827 3.421031 6.362138 5.807280 6.981987 4.944727 6.577594 4.934401 6.584511 5.819621 3.383145 2.141819 3.872287 1.083686 3.394881 2.153459 3.010539 5.165824 5.121582 6.609713 5.991187 6.297480 6.542426 7.188611 4.482526 7.277030 4.610547 7.397383 7.411969 6.147743 2.470578 4.955941 0.000000 5.670807 4.482650 7.288156 7.196950 4.510317 10.220685 7.364429 5.975605 6.442265 8.535940 7.927500 5.093724 6.876362 4.851694 8.007805 7.336591 9.202666 5.985954 8.271014 5.691390 8.050415 6.841166 3.386462 3.878626 2.145891 3.395622 1.084521 2.154605 6.071463 6.236143 8.388804 9.347856 8.991913 7.327196 8.338952 8.825407 4.978554 8.480616 5.342338 9.309512 8.961817 6.923199 4.961522 2.492067 4.295165 0.000000 3.393182 3.136894 7.019847 6.251198 5.252840 9.619422 6.164514 4.668771 5.639912 7.110184 6.875352 3.832161 6.175322 3.133433 7.863857 7.344701 8.767697 6.195656 8.281438 6.099796 8.212545 7.192505 3.866072 3.404186 3.401943 2.154487 2.153966 1.083253 4.497778 5.801777 6.895814 8.080424 7.354387 6.532157 7.052919 7.892991 4.217637 8.584752 5.581660 9.216771 9.109679 7.393423 4.299637 4.308573 2.485027 2.484542 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9133,.0843,1.7916;4.968,-.8253,-.7884;-1.8246,1.7967,-1.2082;-1.1815,1.6311,.9537;-2.0945,-3.1777,-.4774;-4.0588,3.5263,.7274;1.4432,2.9545,-.2689;1.6744,1.492,.0499;.4638,1.8922,-.7875;1.039,3.866,.872;2.2952,3.6383,-1.3206;2.7494,.7125,-.5913;-.8843,1.7545,-.2118;3.7285,.0827,.0527;-3.2061,1.611,-.8493;-3.5219,.2063,-.3407;-3.6591,2.6745,.0633;-2.652,-.8367,-.6437;-4.6993,-.0461,.3672;-2.9444,-2.1212,-.1935;-4.994,-1.3454,.7753;-4.1137,-2.3921,.5074;-.7391,-3.0448,-.2025;-.2642,-2.2851,.8674;.1341,-3.7653,-1.0139;1.1064,-2.2526,1.1175;1.502,-3.7275,-.7473;1.9938,-2.9712,.3168;1.4382,1.2171,1.0714;.5134,1.7014,-1.8522;.4642,3.348,1.6396;.4388,4.7018,.4981;1.9378,4.2796,1.3399;2.5255,2.9884,-2.1667;3.2407,3.9683,-.8782;1.7763,4.5218,-1.7046;2.7583,.6482,-1.6736;-3.7313,1.7752,-1.7945;-1.74,-.6665,-1.2008;-5.382,.7606,.6079;-5.9072,-1.5407,1.3256;-4.3143,-3.4028,.8421;-.95,-1.7274,1.4929;-.2654,-4.3461,-1.8372;1.4776,-1.6629,1.9475;2.1833,-4.2882,-1.3779;3.0577,-2.9425,.5187; 0.2048716 0.1216007 0.0849806 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= 746 RedAO= T EigKep= 1.23D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.58D-07 NBFU= 744 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= 760 757 757 758 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.96947131657 -2050.96947132 1 2.043983137140e+03 -1.061671254145e+04 3.622818980264e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.6213 268.29 0.0281 0.000 108 109 0.65047 108 110 -0.19825 -2050.79964105 2 Singlet-A 4.8881 253.65 0.0449 0.000 108 109 0.21397 108 110 0.63352 108 111 -0.17904 3 Singlet-A 4.9388 251.04 0.1304 0.000 108 110 0.15983 108 111 0.65921 4 Singlet-A 5.0949 243.35 0.0178 0.000 104 111 0.16927 105 109 -0.13819 106 111 -0.10579 106 116 0.17710 107 109 0.21136 108 113 -0.35613 108 114 0.40913 108 115 0.12127 5 Singlet-A 5.1349 241.46 0.0242 0.000 107 109 0.37002 107 110 0.26955 107 112 0.37512 108 112 -0.24796 108 113 0.14561 108 114 -0.12896 6 Singlet-A 5.2187 237.58 0.0273 0.000 105 109 -0.11072 107 109 0.30252 108 112 0.56086 108 113 0.20295 7 Singlet-A 5.2701 235.26 0.0074 0.000 107 109 -0.31705 107 112 0.33572 107 113 -0.22075 107 114 -0.15606 107 115 0.11896 108 112 0.14103 108 113 0.22244 108 114 0.30112 8 Singlet-A 5.3271 232.74 0.0394 0.000 104 111 0.12723 105 109 -0.28594 105 111 0.11506 106 109 0.14104 107 110 -0.30743 108 112 -0.22988 108 113 0.37942 108 114 0.10129 9 Singlet-A 5.3888 230.08 0.0455 0.000 105 109 0.16314 107 110 0.29019 107 112 -0.20340 107 113 0.18314 107 114 0.17624 108 112 -0.16273 108 113 0.28005 108 114 0.33104 10 Singlet-A 5.4203 228.74 0.0088 0.000 105 109 -0.37189 107 109 -0.29573 107 110 0.41350 107 114 0.13264 108 114 -0.12480 PT59102.900S Wed Oct 9 05:20:53 2024 -101.57423 -101.57283 -19.19440 -19.17143 -19.13366 -14.33414 -10.32477 -10.29491 -10.28924 -10.24695 -10.24278 -10.23409 -10.21124 -10.21043 -10.20279 -10.20240 -10.20118 -10.18724 -10.18691 -10.18448 -10.18263 -10.17950 -10.17876 -10.17751 -10.17680 -10.17242 -10.16344 -10.15967 -9.48882 -9.48730 -7.25358 -7.25217 -7.24353 -7.24321 -7.24190 -7.24173 -1.13308 -1.08869 -1.04824 -0.93477 -0.92538 -0.89694 -0.88083 -0.86081 -0.84492 -0.81622 -0.77533 -0.77165 -0.75839 -0.75465 -0.74063 -0.72946 -0.69527 -0.67747 -0.64599 -0.62712 -0.61567 -0.61051 -0.59602 -0.58134 -0.56276 -0.56015 -0.52503 -0.52343 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0.64357 0.64985 0.65181 0.65625 0.66365 0.67025 0.67241 0.67464 0.67851 0.67986 0.68691 0.68998 0.69512 0.69771 0.70141 0.70326 0.70796 0.71110 0.71450 0.71768 0.72121 0.72470 0.73044 0.73462 0.74151 0.74440 0.74824 0.75134 0.75558 0.75887 0.76362 0.76718 0.76957 0.77395 0.77885 0.78154 0.78369 0.79230 0.79541 0.79922 0.80225 0.80618 0.81371 0.81754 0.82303 0.82725 0.82994 0.83943 0.84364 0.85038 0.85285 0.85826 0.85948 0.86674 0.87048 0.87913 0.88705 0.88876 0.89405 0.90208 0.90803 0.91533 0.91707 0.92759 0.93194 0.93711 0.94147 0.94422 0.95103 0.95423 0.96103 0.96597 0.96855 0.97505 0.97852 0.98199 0.98746 0.99057 1.00643 1.01095 1.01500 1.02382 1.02995 1.03686 1.04237 1.04879 1.05754 1.06326 1.06797 1.08082 1.08310 1.08699 1.09274 1.09520 1.10080 1.11218 1.11766 1.12493 1.13510 1.13747 1.14381 1.16150 1.16561 1.17879 1.18484 1.19031 1.19790 1.21215 1.22556 1.23801 1.24383 1.26062 1.26494 1.28498 1.29997 1.30780 1.31062 1.31774 1.32666 1.33007 1.34066 1.34861 1.35930 1.36899 1.38568 1.39280 1.41116 1.41919 1.42507 1.43848 1.45199 1.46258 1.46664 1.47050 1.47502 1.48398 1.49323 1.50345 1.50918 1.52210 1.52447 1.52782 1.53194 1.54192 1.54667 1.55500 1.55872 1.56904 1.57029 1.58100 1.58397 1.58962 1.59571 1.60109 1.60540 1.61391 1.61849 1.63564 1.64179 1.65475 1.66040 1.66449 1.67237 1.67908 1.68068 1.68311 1.68724 1.69258 1.70169 1.70903 1.71727 1.72346 1.72680 1.73531 1.74575 1.75088 1.75808 1.76682 1.76857 1.77072 1.79105 1.79491 1.80283 1.80789 1.81477 1.82573 1.83852 1.84805 1.85453 1.85704 1.87261 1.88261 1.88967 1.89856 1.90380 1.90850 1.91677 1.92888 1.93253 1.93768 1.94162 1.94657 1.95490 1.95843 1.96859 1.97111 1.98804 1.99199 1.99970 2.00431 2.01375 2.01540 2.01780 2.02231 2.03421 2.03676 2.04716 2.05633 2.06139 2.08120 2.08405 2.08872 2.09666 2.09988 2.10734 2.11519 2.12193 2.13633 2.14187 2.15968 2.17470 2.17612 2.19276 2.20662 2.23867 2.23976 2.25638 2.27254 2.28435 2.28709 2.30206 2.31599 2.33055 2.34189 2.34499 2.35610 2.36053 2.36739 2.39544 2.40178 2.41176 2.41887 2.42690 2.44560 2.45360 2.47130 2.48238 2.49184 2.49768 2.50528 2.51161 2.51801 2.52592 2.53105 2.55139 2.55744 2.56753 2.57473 2.59468 2.61981 2.63272 2.63572 2.64219 2.64926 2.66018 2.66789 2.67533 2.67816 2.69290 2.70294 2.71116 2.72668 2.73081 2.73343 2.74082 2.74701 2.75175 2.76348 2.76482 2.77639 2.78234 2.78514 2.78935 2.79452 2.79909 2.80520 2.81083 2.81820 2.82502 2.83386 2.83845 2.84804 2.86000 2.86500 2.87044 2.88012 2.88429 2.89372 2.90008 2.91607 2.92899 2.93581 2.94403 2.94997 2.95690 2.96081 2.98221 2.98499 3.00245 3.00972 3.02417 3.04594 3.05584 3.06738 3.07218 3.08424 3.09396 3.10718 3.12177 3.12540 3.13303 3.14928 3.15831 3.17082 3.18398 3.19456 3.20418 3.21137 3.22172 3.22265 3.26226 3.28765 3.29862 3.34447 3.36330 3.37260 3.38058 3.39204 3.40616 3.41794 3.45864 3.48592 3.52921 3.54893 3.56256 3.58511 3.61482 3.62630 3.64448 3.65221 3.67253 3.70219 3.71492 3.73801 3.79115 3.80447 3.82675 3.84031 3.84673 3.85854 3.94805 3.99184 4.00341 4.01280 4.02510 4.04123 4.08579 4.10786 4.13653 4.13914 4.16415 4.17996 4.18057 4.22721 4.24910 4.31516 4.32353 4.53291 4.55695 4.62935 4.84544 4.85114 5.09946 5.15586 5.16086 5.30952 5.40902 5.44355 5.66031 5.87491 5.89266 9.78056 9.80945 23.54011 23.58976 23.62587 23.76361 23.79727 23.86746 23.88227 23.94481 23.96470 23.96534 23.97149 23.98336 23.99458 24.01522 24.07520 24.07720 24.09309 24.10420 24.18502 24.19459 24.19964 24.33086 25.93556 25.97214 26.00397 26.12649 26.62226 26.70845 35.87356 49.93355 49.98531 50.02604 215.77616 215.80856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H 0.083375 0.288638 0.134310 -0.222152 -0.015959 -0.365764 0.427622 0.629993 -0.348290 -0.572217 -0.500233 -1.205749 -0.621007 0.017869 0.382698 0.962631 -0.034285 0.761423 -0.687790 -0.950481 -0.406149 -0.200697 -0.776317 0.344482 -0.153583 0.350155 -0.456188 -0.205768 0.188032 0.205841 0.162882 0.163375 0.164327 0.152006 0.165026 0.168196 0.198573 0.262369 0.178917 0.169524 0.169404 0.164131 0.183745 0.159102 0.166922 0.163405 0.153651 -0.00000 1.0028 -0.1040 -4.6651 4.7728 -180.8344 -188.9020 -174.9208 18.4982 2.8896 -10.6930 0.7180 -7.3496 6.6316 18.4982 2.8896 -10.6930 -67.3495 -17.3434 -11.0397 103.8301 -65.2876 -22.8090 19.8818 -4.7070 -45.7085 50.6356 -9706.8771 -6145.3773 -1030.1551 314.1977 -43.6827 330.6164 -15.1874 50.5965 -3.0655 -2814.6536 -1779.3321 -1155.2283 -197.8575 40.7042 19.0634 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9694713 RMSD=6.354e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7726244586 -0.7591603386 1.8769366212 0 -4.9504999698 -0.5624291914 -0.8008032175 0 2.285880141 -1.4667998112 -0.8885807558 0 1.5658581605 -1.1199242041 1.2270983952 0 1.3105918244 3.4720886548 -0.9760868901 0 4.8244599788 -2.2608206621 1.2690228418 0 -0.622283972 -3.2262466429 0.2726076543 0 -1.2126971271 -1.8337853704 0.3538291111 0 0.0803724131 -2.0531505942 -0.4250959458 0 -0.037071669 -3.8153349639 1.5399747345 0 -1.2533074303 -4.2579250158 -0.6422141717 0 -2.4288049523 -1.4556117256 -0.3894283756 0 1.3383141305 -1.4978524659 0.1013424806 0 -3.5486696406 -0.9909347429 0.1581913058 0 3.5700584375 -0.8922126728 -0.5843125195 0 3.5190416228 0.6097858896 -0.3142502399 0 4.2457461822 -1.651226466 0.4817001494 0 2.4284308204 1.3444743545 -0.7695101954 0 4.5799367845 1.2539725885 0.3264260457 0 2.3856884028 2.716526013 -0.5373012562 0 4.5368593264 2.6339591821 0.5147497574 0 3.4344031671 3.3752513971 0.0937329061 0 0.0223793485 3.0559541996 -0.663824431 0 -0.2798087079 2.3844877997 0.521559603 0 -0.979297386 3.4000500207 -1.5684672813 0 -1.6067765031 2.0566298789 0.7932872642 0 -2.3026949326 3.0704602057 -1.279679212 0 -2.6219509806 2.3971556823 -0.1002787012 0 -1.0776979222 -1.3492157804 1.3139432423 0 0.0133353691 -2.0536442917 -1.5057598209 0 0.3732648779 -3.0558011674 2.2053139466 0 0.759067559 -4.5267048246 1.2976834678 0 -0.8190374131 -4.3566391125 2.0815007577 0 -1.6136231242 -3.8288665744 -1.5789269012 0 -2.1003623388 -4.7348825674 -0.138766601 0 -0.5240762557 -5.0365178492 -0.8856460505 0 -2.4249649283 -1.5698605048 -1.4676411464 0 4.143921015 -1.0716532075 -1.4979117633 0 1.600709324 0.8683157484 -1.2784706131 0 5.4328850437 0.6891837801 0.6847189455 0 5.3598888976 3.1333187424 1.0130101785 0 3.3726663629 4.4443751665 0.2575850974 0 0.505144699 2.1202083961 1.2191815081 0 -0.7127955557 3.9214931165 -2.4805437397 0 -1.8437143268 1.5347587822 1.7130075218 0 -3.0838927863 3.3379320952 -1.9827962755 0 -3.6512908836 2.1405719891 0.1189505239 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7726,-.7592,1.8769;-4.9505,-.5624,-.8008;2.2859,-1.4668,-.8886;1.5659,-1.1199,1.2271;1.3106,3.4721,-.9761;4.8245,-2.2608,1.269;-.6223,-3.2262,.2726;-1.2127,-1.8338,.3538;.0804,-2.0532,-.4251;-.0371,-3.8153,1.54;-1.2533,-4.2579,-.6422;-2.4288,-1.4556,-.3894;1.3383,-1.4979,.1013;-3.5487,-.9909,.1582;3.5701,-.8922,-.5843;3.519,.6098,-.3142;4.2457,-1.6512,.4817;2.4284,1.3445,-.7695;4.5799,1.254,.3264;2.3857,2.7165,-.5373;4.5369,2.634,.5148;3.4344,3.3753,.0937;.0224,3.056,-.6638;-.2798,2.3845,.5216;-.9793,3.4,-1.5685;-1.6068,2.0566,.7933;-2.3027,3.0705,-1.2797;-2.622,2.3972,-.1003;-1.0777,-1.3492,1.3139;.0133,-2.0536,-1.5058;.3733,-3.0558,2.2053;.7591,-4.5267,1.2977;-.819,-4.3566,2.0815;-1.6136,-3.8289,-1.5789;-2.1004,-4.7349,-.1388;-.5241,-5.0365,-.8856;-2.425,-1.5699,-1.4676;4.1439,-1.0717,-1.4979;1.6007,.8683,-1.2785;5.4329,.6892,.6847;5.3599,3.1333,1.013;3.3727,4.4444,.2576;.5051,2.1202,1.2192;-.7128,3.9215,-2.4805;-1.8437,1.5348,1.713;-3.0839,3.3379,-1.9828;-3.6513,2.1406,.119; 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 Cypermethrin CONF5 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 35 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 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 1447 A 1279 A 1279 1867 1447 108 108 2899.0000608727 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0593676470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931959 0.000000 6.697337 7.293202 0.000000 5.389976 6.847343 2.261604 0.000000 7.202937 7.450458 5.035024 5.099585 0.000000 8.748394 10.135016 3.424925 3.452809 7.089008 0.000000 4.311036 5.194380 3.591856 3.183648 7.082580 5.620668 0.000000 3.166686 4.113477 3.730724 2.998761 6.023949 6.121046 1.514640 0.000000 4.671119 5.260521 2.328710 2.409839 5.687293 5.041779 1.535145 1.525410 0.000000 4.838192 6.340537 4.099952 3.151589 7.826449 5.111205 1.515163 2.591443 2.642081 0.000000 4.993439 5.229825 4.514081 4.614008 8.150961 6.676864 1.516394 2.621107 2.585899 2.537137 0.000000 2.725308 2.706649 4.741048 4.322404 6.213653 7.483894 2.614758 1.474573 2.579592 3.874439 3.049370 0.000000 5.460778 6.421687 1.370691 1.209104 5.085463 3.754838 2.619279 2.585393 1.472383 3.054844 3.858417 3.799188 0.000000 1.748703 1.751689 5.946776 5.226624 6.694594 8.541420 3.684215 2.491072 3.826026 4.713585 4.072169 1.330379 4.913533 0.000000 7.745350 8.529686 1.439390 2.711066 4.930092 2.623254 4.874193 4.964012 3.681173 5.105745 5.881856 6.028413 2.411971 7.158027 0.000000 7.735872 8.564109 2.482489 3.030277 3.675331 3.528633 5.675397 5.367189 4.350628 5.972084 6.824770 6.296697 3.061116 7.262097 1.526937 0.000000 8.187596 9.348863 2.398491 2.831908 6.081828 1.151691 5.120754 5.462992 4.281841 4.913842 6.188510 6.734001 2.936215 7.829020 1.472766 2.504758 0.000000 7.062722 7.621409 2.817403 3.286904 2.412256 4.784843 5.593242 4.961959 4.144376 6.167338 6.705094 5.619402 3.166317 6.483864 2.518011 1.391568 3.720536 0.000000 8.730525 9.767251 3.760524 3.940973 4.159951 3.647198 6.865738 6.564267 5.634530 6.963286 8.083688 7.548295 4.258089 8.434581 2.540750 1.396761 2.928477 2.416246 0.000000 7.472199 8.039940 4.199235 4.301579 1.385367 5.829613 6.709724 5.869227 5.298763 7.269804 7.867418 6.372436 4.389287 7.031755 3.798412 2.402623 4.855455 1.392219 2.774854 0.000000 9.078344 10.097404 4.883899 4.840034 3.651555 4.960898 7.811364 7.283134 6.535486 7.972787 9.075388 8.127891 5.241514 8.868076 3.817922 2.412565 4.295190 2.785241 1.393443 2.396073 0.000000 8.497907 9.306563 5.072426 4.998258 2.380014 5.922742 7.750386 6.985503 6.402051 8.114634 8.987860 7.612351 5.304789 8.235960 4.323124 2.796679 5.106298 2.425124 2.422027 1.389937 1.393621 0.000000 5.950850 6.151503 5.062534 4.836928 1.389305 7.420510 6.384242 5.144957 5.115008 7.216293 7.424330 5.141773 4.801491 5.459433 5.308519 4.281657 6.427021 2.954559 4.999906 2.390910 4.684832 3.509665 0.000000 4.890739 5.678760 4.837734 4.023080 2.440327 6.941985 5.626687 4.323453 4.551760 6.287598 6.813495 4.493823 4.226993 4.712851 5.175055 4.275443 6.063763 3.175382 4.993322 2.887267 4.823129 3.867818 1.395464 0.000000 6.080503 5.662243 5.899988 5.892637 2.366368 8.589552 6.886568 5.580567 5.671648 7.912773 7.718653 5.202755 5.670012 5.372501 6.331565 5.440008 7.551136 4.059105 6.253108 3.585197 5.945980 4.716384 1.392888 2.426698 0.000000 3.714010 4.536638 5.513258 4.510465 3.693947 7.760638 5.398992 3.934940 4.606650 6.123846 6.485307 3.796102 4.667622 3.669052 6.114988 5.440038 6.935222 4.385476 6.256008 4.259778 6.176986 5.257531 2.403325 1.393618 2.788618 0.000000 5.175994 4.520849 6.464883 6.229684 3.648193 9.258227 6.699395 5.282809 5.714955 7.778025 7.430532 4.614518 6.002803 4.484959 7.118676 6.393715 8.263103 5.061902 7.297247 4.759972 7.084491 5.907068 2.405298 2.794117 1.394062 2.410258 0.000000 3.898174 3.830407 6.295902 5.627568 4.169822 8.889363 5.979997 4.482530 5.216635 6.925826 6.815936 3.868427 5.558367 3.522041 7.028173 6.399396 7.993332 5.202150 7.304528 5.036808 7.189082 6.137894 2.782819 2.423319 2.420679 1.394632 1.395080 0.000000 2.815627 4.482163 4.022262 2.654902 5.847490 5.972312 2.194317 1.083906 2.204747 2.686212 3.509698 2.176760 2.707325 2.751332 5.041217 5.255351 5.396563 4.887707 6.305602 5.652646 6.930198 6.645943 4.952500 3.899364 5.556393 3.485799 5.268874 4.291857 0.000000 5.239448 5.230712 2.426882 3.278822 5.700627 5.557811 2.222971 2.238206 1.082741 3.518891 2.684949 2.750979 2.155748 4.072587 3.853345 4.561089 4.693105 4.233434 5.928835 5.414840 6.820437 6.613244 5.178507 4.888044 5.543648 4.980435 5.627749 5.360012 3.104400 0.000000 4.750872 6.602736 3.969283 2.475238 7.322106 4.617551 2.180716 2.727012 2.830221 1.089928 3.492743 4.140639 2.790201 4.882208 4.762627 5.447994 4.465399 5.695236 6.308760 6.700115 7.250303 7.428848 6.760816 5.732214 7.599267 5.661390 7.539033 6.634894 2.410865 3.860821 0.000000 5.921669 7.260736 4.058809 3.501721 8.333961 4.654296 2.156410 3.468506 3.089833 1.094801 2.808042 4.737139 3.307674 5.688296 4.965190 6.049738 4.592508 6.444440 6.997043 7.647055 8.133868 8.428987 7.866825 7.031800 8.606403 7.013696 8.586856 7.831055 3.670206 3.812012 1.770930 0.000000 4.659118 6.306559 5.178134 4.110238 8.670245 6.074672 2.142100 3.082954 3.521083 1.094409 2.759884 4.136762 4.092414 4.741095 6.194592 7.015977 5.960759 7.153811 7.981740 8.195002 8.944764 9.045723 7.949298 6.940243 8.574041 6.588630 8.286168 7.322869 3.114586 4.343394 1.768924 1.770228 0.000000 5.101703 4.733903 4.611080 5.032022 7.887864 7.212385 2.184968 2.806535 2.711847 3.494745 1.091489 2.777007 4.119571 3.849135 6.040178 6.902557 6.581832 6.614893 8.235643 7.740907 9.164062 8.954310 7.135452 6.693047 7.256701 6.345590 6.940107 6.478154 3.847672 2.409100 4.343482 3.793617 3.782676 0.000000 4.760870 5.096170 5.521024 5.326789 8.926931 7.487057 2.151726 3.073592 3.468325 2.814411 1.094737 3.305196 4.728690 4.025285 6.864277 7.757189 7.082867 7.606996 8.983829 8.706720 9.938794 9.821505 8.091901 7.378068 8.335344 6.872917 7.890881 7.151189 3.823473 3.677693 3.799060 3.206722 2.591225 1.769701 0.000000 6.039927 6.294275 4.542989 4.916424 8.704629 6.399526 2.151343 3.502569 3.078627 2.759003 1.094186 4.086210 4.118834 5.157955 5.833353 6.968073 6.006749 7.031916 8.190869 8.288411 9.295719 9.348080 8.113934 7.557197 8.476388 7.369111 8.309142 7.763851 4.329075 3.093685 3.779219 2.583272 3.058300 1.768099 1.770167 0.000000 3.695893 2.799628 4.747420 4.836397 6.294224 7.779519 3.003621 2.203861 2.756299 4.448589 3.046277 1.084256 4.077887 2.059417 6.097523 6.435245 6.950175 5.704050 7.762819 6.510071 8.370721 7.824590 5.294693 4.918891 5.176884 4.351168 4.645735 4.200679 3.098552 2.486123 4.850640 5.150535 4.789733 2.402867 3.447991 3.996224 0.000000 8.611559 9.135303 1.994929 3.751589 5.380116 3.087585 5.522112 5.718667 4.315866 5.851260 6.325711 6.676592 3.257405 7.869253 1.093700 2.149132 2.065221 3.051417 2.987784 4.285377 4.235182 4.776160 5.892364 5.965950 6.800623 6.935868 7.665741 7.730656 5.937076 4.245716 5.645226 5.586588 6.945091 6.384207 7.365976 6.155097 6.587821 0.000000 6.440341 6.722614 2.464597 3.198779 2.637278 5.164667 4.910497 4.228594 3.402152 5.706360 5.901574 4.735823 2.751634 5.660116 2.731236 2.162535 4.054937 1.082077 3.405910 2.140422 3.867055 3.395600 2.766709 3.012513 3.626322 3.999029 4.481741 4.642881 4.337271 3.333057 5.389069 6.037481 6.666688 5.699625 6.811218 6.287773 4.710259 3.206175 0.000000 9.394705 10.563522 4.126400 4.303597 5.243676 3.068244 7.222569 7.116082 6.115675 7.137407 8.422577 8.219496 4.678565 9.152505 2.753430 2.160333 2.632116 3.401607 1.083919 3.858608 2.148000 3.399728 6.057536 5.961170 7.317221 7.172066 8.328778 8.271262 6.851181 6.456998 6.475869 7.030348 8.154622 8.671225 9.319251 8.410416 8.454688 3.086398 4.309498 0.000000 9.964967 11.101918 5.850356 5.703558 4.524166 5.426690 8.762343 8.264716 7.539291 8.814117 10.055079 9.148162 6.200964 9.854065 4.686132 3.393900 4.941202 3.869210 2.147479 3.379800 1.083975 2.147347 5.595245 5.710382 6.849851 7.052798 7.998473 8.092658 7.850236 7.863487 8.036990 8.940054 9.768330 10.189212 10.903693 10.245593 9.427485 5.046295 4.951015 2.467164 0.000000 8.986338 9.770536 6.118561 5.930088 2.592188 6.934721 8.648601 7.774968 7.315948 9.027383 9.896429 8.299731 6.282760 8.800987 5.406193 3.879755 6.161887 3.399396 3.411878 2.142763 2.167737 1.083367 3.741809 4.201594 4.833702 5.548257 6.038257 6.344652 7.381553 7.524543 8.309194 9.401754 9.917404 9.832720 10.694387 10.314015 8.529945 5.839792 4.276389 4.304464 2.497717 0.000000 5.198338 6.406320 4.525517 3.409345 2.701024 6.152429 5.545420 4.397031 4.505664 5.968884 6.872957 4.897160 3.877383 5.219035 4.660576 3.703561 5.362807 2.873271 4.260435 2.641452 4.124911 3.379693 2.157404 1.082900 3.407719 2.155375 3.877015 3.405349 3.814613 5.008815 5.270761 6.652225 6.666829 6.907248 7.458214 7.530493 5.424128 5.550790 3.000960 5.159080 4.963612 3.814328 0.000000 7.089337 6.394156 6.368681 6.659937 2.561143 9.107220 7.660171 6.434812 6.367916 8.745266 8.400862 6.019195 6.343697 6.255961 6.716420 5.793848 8.026034 4.408624 6.558030 3.850810 6.179677 4.911674 2.142454 3.400366 1.083886 3.872323 2.166590 3.410886 6.504741 6.097519 8.474634 9.370882 9.452566 7.854456 9.074255 9.100839 5.840587 7.034541 4.014869 7.631258 7.050080 4.945883 4.291383 0.000000 3.001605 4.513265 5.729849 4.348406 4.575382 7.685577 5.121896 3.686820 4.598553 5.649549 6.280990 3.702011 4.681827 3.421031 6.362138 5.807280 6.981987 4.944727 6.577594 4.934401 6.584511 5.819621 3.383145 2.141819 3.872287 1.083686 3.394881 2.153459 3.010539 5.165824 5.121582 6.609713 5.991187 6.297480 6.542426 7.188611 4.482526 7.277030 4.610547 7.397383 7.411969 6.147743 2.470578 4.955941 0.000000 5.670807 4.482650 7.288156 7.196950 4.510317 10.220685 7.364429 5.975605 6.442265 8.535940 7.927500 5.093724 6.876362 4.851694 8.007805 7.336591 9.202666 5.985954 8.271014 5.691390 8.050415 6.841166 3.386462 3.878626 2.145891 3.395622 1.084521 2.154605 6.071463 6.236143 8.388804 9.347856 8.991913 7.327196 8.338952 8.825407 4.978554 8.480616 5.342338 9.309512 8.961817 6.923199 4.961522 2.492067 4.295165 0.000000 3.393182 3.136894 7.019847 6.251198 5.252840 9.619422 6.164514 4.668771 5.639912 7.110184 6.875352 3.832161 6.175322 3.133433 7.863857 7.344701 8.767697 6.195656 8.281438 6.099796 8.212545 7.192505 3.866072 3.404186 3.401943 2.154487 2.153966 1.083253 4.497778 5.801777 6.895814 8.080424 7.354387 6.532157 7.052919 7.892991 4.217637 8.584752 5.581660 9.216771 9.109679 7.393423 4.299637 4.308573 2.485027 2.484542 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9133,.0843,1.7916;4.968,-.8253,-.7884;-1.8246,1.7967,-1.2082;-1.1815,1.6311,.9537;-2.0945,-3.1777,-.4774;-4.0588,3.5263,.7274;1.4432,2.9545,-.2689;1.6744,1.492,.0499;.4638,1.8922,-.7875;1.039,3.866,.872;2.2952,3.6383,-1.3206;2.7494,.7125,-.5913;-.8843,1.7545,-.2118;3.7285,.0827,.0527;-3.2061,1.611,-.8493;-3.5219,.2063,-.3407;-3.6591,2.6745,.0633;-2.652,-.8367,-.6437;-4.6993,-.0461,.3672;-2.9444,-2.1212,-.1935;-4.994,-1.3454,.7753;-4.1137,-2.3921,.5074;-.7391,-3.0448,-.2025;-.2642,-2.2851,.8674;.1341,-3.7653,-1.0139;1.1064,-2.2526,1.1175;1.502,-3.7275,-.7473;1.9938,-2.9712,.3168;1.4382,1.2171,1.0714;.5134,1.7014,-1.8522;.4642,3.348,1.6396;.4388,4.7018,.4981;1.9378,4.2796,1.3399;2.5255,2.9884,-2.1667;3.2407,3.9683,-.8782;1.7763,4.5218,-1.7046;2.7583,.6482,-1.6736;-3.7313,1.7752,-1.7945;-1.74,-.6665,-1.2008;-5.382,.7606,.6079;-5.9072,-1.5407,1.3256;-4.3143,-3.4028,.8421;-.95,-1.7274,1.4929;-.2654,-4.3461,-1.8372;1.4776,-1.6629,1.9475;2.1833,-4.2882,-1.3779;3.0577,-2.9425,.5187; 0.2048716 0.1216007 0.0849806 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= 1279 RedAO= T EigKep= 1.24D-06 NBF= 1279 NBsUse= 1273 1.00D-06 EigRej= 9.84D-07 NBFU= 1273 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= 1406 1406 1406 1406 1406 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97480422542 -2051.05803627519 -0.083232049763 -2051.05769607057 0.000340204612 -2051.05858794165 -0.000891871071 -2051.05863142446 -0.000043482819 -2051.05863669853 -0.000005274062 -2051.05863810918 -0.000001410654 -2051.05863820395 -0.000000094766 -2051.05863822038 -0.000000016438 -2051.05863822090 -0.000000000521 -2051.05863822112 -0.000000000218 -2051.05863822129 -0.000000000169 -2051.05863822 12 2.043601339383e+03 -1.061687440364e+04 3.623273473301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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14.45079 14.46545 14.47824 14.49304 14.49764 14.57608 14.62955 14.70652 14.82827 14.97631 15.06097 15.10746 15.12164 15.21372 24.00372 24.06138 24.07618 24.33706 24.45165 24.57480 24.59735 24.67307 24.74869 24.96679 24.97636 24.98435 24.98795 25.18132 25.24865 25.38289 25.39521 25.40858 25.41700 25.72467 25.80396 25.81045 26.18283 26.23557 26.60905 26.73419 27.89111 28.41949 37.01536 50.25919 50.29578 50.51397 216.08131 216.10424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl 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 H H H H H H H H H H H H H H H H H H H -0.912493 -0.689676 -0.611553 -0.727069 -0.825131 -1.177520 0.464763 0.377459 -0.258190 -0.549028 -0.488830 0.426032 0.610841 0.490311 0.733794 0.762484 0.756528 -0.415307 -0.389016 0.427513 -0.146209 -0.430292 0.387046 -0.314419 -0.295008 0.575461 -0.278800 -0.538699 0.153961 0.138243 0.172444 0.157492 0.151534 0.158195 0.157775 0.153120 0.178666 0.188579 0.170906 0.161293 0.154882 0.165136 0.175187 0.157625 0.151346 0.151335 0.137292 -0.00000 1.0184 -0.2434 -4.7166 4.8314 -180.8202 -188.2543 -174.3965 19.0115 3.3738 -10.7718 0.3368 -7.0973 6.7605 19.0115 3.3738 -10.7718 -61.8058 -20.4378 -11.1682 102.8481 -66.0367 -23.4452 19.4013 -4.4976 -45.7641 49.9957 -9697.5862 -6132.0018 -1028.7631 320.9774 -32.9424 336.5893 -17.8243 52.2676 -4.0903 -2811.9270 -1774.8042 -1153.7011 -195.5506 44.7676 18.6946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-09T00:00:00.000 0 Single Point CypermethrinCONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0586382 RMSD=4.028e-09 Dipole=-0.3635092,-0.3044469,-1.8407291 Quadrupole=-6.5571044,4.2214727,2.3356316,12.6322042,-6.8088636,7.5980479 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7726244586 -0.7591603386 1.8769366212 0 -4.9504999698 -0.5624291914 -0.8008032175 0 2.285880141 -1.4667998112 -0.8885807558 0 1.5658581605 -1.1199242041 1.2270983952 0 1.3105918244 3.4720886548 -0.9760868901 0 4.8244599788 -2.2608206621 1.2690228418 0 -0.622283972 -3.2262466429 0.2726076543 0 -1.2126971271 -1.8337853704 0.3538291111 0 0.0803724131 -2.0531505942 -0.4250959458 0 -0.037071669 -3.8153349639 1.5399747345 0 -1.2533074303 -4.2579250158 -0.6422141717 0 -2.4288049523 -1.4556117256 -0.3894283756 0 1.3383141305 -1.4978524659 0.1013424806 0 -3.5486696406 -0.9909347429 0.1581913058 0 3.5700584375 -0.8922126728 -0.5843125195 0 3.5190416228 0.6097858896 -0.3142502399 0 4.2457461822 -1.651226466 0.4817001494 0 2.4284308204 1.3444743545 -0.7695101954 0 4.5799367845 1.2539725885 0.3264260457 0 2.3856884028 2.716526013 -0.5373012562 0 4.5368593264 2.6339591821 0.5147497574 0 3.4344031671 3.3752513971 0.0937329061 0 0.0223793485 3.0559541996 -0.663824431 0 -0.2798087079 2.3844877997 0.521559603 0 -0.979297386 3.4000500207 -1.5684672813 0 -1.6067765031 2.0566298789 0.7932872642 0 -2.3026949326 3.0704602057 -1.279679212 0 -2.6219509806 2.3971556823 -0.1002787012 0 -1.0776979222 -1.3492157804 1.3139432423 0 0.0133353691 -2.0536442917 -1.5057598209 0 0.3732648779 -3.0558011674 2.2053139466 0 0.759067559 -4.5267048246 1.2976834678 0 -0.8190374131 -4.3566391125 2.0815007577 0 -1.6136231242 -3.8288665744 -1.5789269012 0 -2.1003623388 -4.7348825674 -0.138766601 0 -0.5240762557 -5.0365178492 -0.8856460505 0 -2.4249649283 -1.5698605048 -1.4676411464 0 4.143921015 -1.0716532075 -1.4979117633 0 1.600709324 0.8683157484 -1.2784706131 0 5.4328850437 0.6891837801 0.6847189455 0 5.3598888976 3.1333187424 1.0130101785 0 3.3726663629 4.4443751665 0.2575850974 0 0.505144699 2.1202083961 1.2191815081 0 -0.7127955557 3.9214931165 -2.4805437397 0 -1.8437143268 1.5347587822 1.7130075218 0 -3.0838927863 3.3379320952 -1.9827962755 0 -3.6512908836 2.1405719891 0.1189505239