Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Cypermethrin CONF1 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:-2.134,-.089,2.2152;-4.6073,-.2287,.7437;1.7385,-1.6258,.098;1.8187,-1.3162,-2.1111;.8015,3.2771,.1805;3.8223,-1.7356,2.641;-.6699,-3.438,-.5479;-1.0677,-2.1397,.0871;-.1901,-2.1334,-1.1565;.2746,-4.3391,.2111;-1.6681,-4.2107,-1.3761;-2.4343,-1.6084,.0057;1.2055,-1.6583,-1.133;-2.973,-.7551,.8683;3.0408,-1.087,.2339;3.0654,.4181,.0657;3.4603,-1.4562,1.5875;1.9107,1.1552,.2705;4.2495,1.0465,-.2977;1.931,2.5238,.04;4.2673,2.423,-.461;3.1066,3.1684,-.3118;-.3739,2.8279,-.3626;-1.5427,3.1818,.2962;-.4211,2.09,-1.5405;-2.7672,2.795,-.2278;-1.6541,1.7037,-2.0471;-2.8304,2.0524,-1.3985;-.5462,-1.9148,1.0095;-.6787,-1.8684,-2.0875;.9114,-3.8107,.9166;.9164,-4.8944,-.4756;-.302,-5.0683,.783;-1.148,-4.9158,-2.0265;-2.2811,-3.577,-2.0156;-2.3363,-4.7854,-.732;-3.0645,-1.9371,-.8117;3.7414,-1.5523,-.4681;.9902,.6792,.5846;5.1492,.4659,-.4591;5.1871,2.9197,-.7396;3.1104,4.2382,-.4769;-1.4916,3.7543,1.2139;.4843,1.8123,-2.0654;-3.6757,3.071,.2912;-1.6886,1.1268,-2.9625;-3.7864,1.7445,-1.8001; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499871/Gau-602111.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499871/" 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 CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7216 1.3418 1.4159 1.204 1.3649 1.3705 1.1484 1.499 1.5174 1.5099 1.5097 1.5221 1.4686 1.0832 1.4745 1.0842 1.0875 1.0917 1.0915 1.0912 1.0893 1.0916 1.3275 1.0833 1.5146 1.4644 1.0955 1.3851 1.3888 1.388 1.0829 1.3863 1.0829 1.386 1.3875 1.0819 1.0826 1.3876 1.3908 1.3868 1.0829 1.3878 1.0827 1.3879 1.082 1.3878 1.0826 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 47 117.5546 119.2103 118.027 120.0163 121.1199 115.4051 112.575 122.4684 114.3853 119.3233 114.6668 114.8374 124.7443 114.337 122.275 116.2797 111.1887 113.7346 110.8038 109.3669 108.1163 107.0991 107.4733 110.0357 113.3528 110.5134 107.1107 107.6571 107.9531 125.0408 118.2543 116.7026 122.4224 113.4787 124.0951 113.6495 124.0221 122.3233 112.4846 104.8488 111.412 110.398 109.9055 107.5784 119.9256 119.5054 120.5687 119.2105 121.167 119.6077 119.4095 120.3193 120.2698 120.995 118.1249 120.8659 120.6648 119.8127 119.4915 119.1446 120.0814 120.7708 116.7886 122.5934 120.5838 119.5535 119.8305 120.6159 119.143 121.2115 119.6454 120.5406 119.2749 120.1822 120.8343 119.0325 120.1327 119.3427 120.3821 120.2747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 -1 -2 181.5614 estimate D2E/DX2|estimate D2E/DX2 179.1469 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 4.0168 -175.3031 72.3548 -167.6466 -51.57 -45.8434 135.517 148.8447 -33.2748 -140.3765 6.2468 3.6988 150.322 3.1602 145.9544 -138.3907 4.4035 -25.4881 -147.5222 94.1823 45.3583 -76.6757 165.0287 -172.1081 65.8578 -52.4377 160.5871 40.6817 -80.6516 91.2645 -28.6408 -149.9742 -53.5304 -173.4358 65.2309 133.0918 -8.9656 -8.9177 -150.9751 156.0701 -23.354 -132.3644 48.2115 9.5836 -169.8405 -53.467 127.2263 19.0025 -160.3042 162.7535 -16.5532 1.8182 -177.3011 -178.7496 2.1311 22.3246 -157.4855 -94.4074 85.7825 147.0808 -32.7292 -176.4324 2.1609 3.3755 -178.0311 179.5145 -0.043 -0.2943 -179.8518 177.4604 -3.9374 -1.1552 177.447 -2.3077 179.7252 177.25 -0.7171 -179.9695 -0.617 1.3891 -179.2583 1.7638 -177.5842 179.7375 0.3895 177.8979 -2.2326 -0.0279 179.8416 -178.1742 1.9045 -0.372 179.7067 0.3699 179.8233 -179.4985 -0.0451 0.4389 -179.8167 -179.6386 0.1058 -0.3046 179.4464 -179.753 -0.0021 -0.1041 -179.8554 -179.8457 0.403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2982.5808719439 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= 1.37D-06 NBF= 746 NBsUse= 743 1.00D-06 EigRej= 9.92D-07 NBFU= 743 Berny optimization. local minimum Step number 32 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00180 0.00268 0.00540 0.00633 0.01093 0.01472 0.01773 0.01942 0.02047 0.02120 0.02184 0.02220 0.02231 0.02236 0.02242 0.02251 0.02254 0.02255 0.02257 0.02258 0.02262 0.02266 0.02266 0.02275 0.02297 0.02367 0.02459 0.02850 0.03029 0.03083 0.03985 0.04333 0.04859 0.05069 0.05499 0.05544 0.05883 0.05912 0.06394 0.06574 0.07214 0.07718 0.08772 0.09293 0.10074 0.10988 0.12724 0.13784 0.14711 0.15385 0.15814 0.15987 0.15991 0.15997 0.15999 0.16001 0.16006 0.16007 0.16016 0.16030 0.16033 0.16130 0.16150 0.16247 0.16476 0.18188 0.18569 0.20675 0.21443 0.21982 0.22013 0.22222 0.22839 0.23312 0.23455 0.23707 0.24175 0.24322 0.24942 0.25122 0.25362 0.25894 0.26314 0.28570 0.29932 0.31050 0.31235 0.31988 0.32320 0.33384 0.33763 0.34179 0.34611 0.34632 0.34642 0.34674 0.34913 0.35244 0.35492 0.35507 0.35559 0.35628 0.35655 0.35662 0.35683 0.35689 0.35718 0.35764 0.35778 0.35880 0.35986 0.36564 0.39700 0.40259 0.42400 0.42935 0.43326 0.43610 0.45009 0.45572 0.47289 0.47612 0.47761 0.47851 0.47904 0.48455 0.48809 0.51170 0.56114 0.58879 0.60370 1.02176 1.35757 2.14863 -5.09750406e-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 3.30597 3.31060 2.56994 2.71887 2.29236 2.61180 2.63106 2.17653 2.85955 2.89663 2.86618 2.86750 2.90091 2.77892 2.04483 2.78704 2.04613 2.05835 2.06897 2.06818 2.06760 2.06207 2.06868 2.51630 2.04813 2.88242 2.77547 2.06680 2.62757 2.63704 2.63264 2.04349 2.63353 2.04910 2.63031 2.63406 2.04847 2.04752 2.62824 2.63606 2.63487 2.04794 2.63278 2.04705 2.63460 2.04822 2.63674 2.04946 2.04738 2.03930 2.07606 2.05235 2.09745 2.10335 2.01541 1.97400 2.13794 1.99185 2.08439 1.98398 2.01495 2.16214 2.00474 2.12915 2.04260 1.93957 1.96851 1.92608 1.90639 1.89234 1.88592 1.88226 1.91476 1.97246 1.92133 1.87910 1.88417 1.88950 2.19088 2.06178 2.03045 2.13574 1.97672 2.17069 1.98231 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0.00001 0.00000 0.00001 0.00007 0.00008 0.00006 0.00007 0.00006 0.00007 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 3.30597 3.31060 2.56994 2.71887 2.29236 2.61180 2.63106 2.17653 2.85954 2.89663 2.86618 2.86750 2.90091 2.77892 2.04483 2.78704 2.04613 2.05836 2.06897 2.06819 2.06760 2.06207 2.06868 2.51631 2.04813 2.88242 2.77547 2.06680 2.62757 2.63704 2.63264 2.04349 2.63353 2.04910 2.63032 2.63406 2.04847 2.04752 2.62825 2.63606 2.63487 2.04794 2.63278 2.04705 2.63460 2.04822 2.63674 2.04947 2.04738 2.03931 2.07608 2.05234 2.09743 2.10335 2.01542 1.97400 2.13793 1.99185 2.08439 1.98397 2.01495 2.16212 2.00475 2.12917 2.04259 1.93957 1.96851 1.92609 1.90639 1.89234 1.88592 1.88226 1.91476 1.97246 1.92134 1.87910 1.88417 1.88950 2.19088 2.06178 2.03045 2.13574 1.97672 2.17069 1.98231 2.17024 2.13056 1.96120 1.83590 1.91772 1.94704 1.91401 1.88534 2.09013 2.08650 2.10648 2.07962 2.11039 2.09269 2.08244 2.09897 2.10174 2.11929 2.05170 2.11166 2.10596 2.09080 2.08608 2.07888 2.08444 2.11974 2.04538 2.12224 2.11444 2.08098 2.08289 2.11929 2.07732 2.09784 2.10798 2.10118 2.08446 2.09743 2.10360 2.08179 2.09779 2.08880 2.09666 2.09768 3.16295 3.12128 0.04513 -3.08755 1.34857 -2.81294 -0.78761 -0.63484 2.54149 2.40497 -0.78707 -2.45749 0.11698 0.06765 2.64213 0.06057 2.54174 -2.41338 0.06779 -0.49857 -2.61797 1.59878 0.72901 -1.39039 2.82636 -3.06570 1.09808 -0.96835 2.78489 0.68779 -1.42726 1.57544 -0.52166 -2.63672 -0.94755 -3.04465 1.12348 2.33929 -0.15198 -0.13578 -2.62705 2.57415 -0.55385 -2.45729 0.69790 0.00652 -3.12148 -0.95777 2.19293 0.29810 -2.83438 2.82321 -0.30927 0.03412 -3.09354 -3.12085 0.03468 0.27960 -2.84866 -1.77734 1.37759 2.41787 -0.71038 -3.08645 0.02133 0.04165 -3.13375 3.12748 -0.00543 -0.00064 -3.13355 3.12374 -0.05377 0.01561 3.12129 -0.02941 3.14040 3.10348 -0.00989 3.13138 -0.02675 0.02436 -3.13378 0.01770 -3.10701 3.13114 0.00644 3.09372 -0.05580 0.00234 3.13601 -3.09848 0.05254 -0.00932 -3.14148 0.00537 3.13022 -3.12812 -0.00327 0.00869 -3.13554 3.14080 -0.00343 -0.00596 3.12586 -3.13068 0.00114 -0.00117 -3.13298 -3.14010 0.01127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000765 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.143119e-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 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0892 1.0949 1.0944 1.0941 1.0912 1.0947 1.3316 1.0838 1.5253 1.4687 1.0937 1.3905 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3908 1.3949 1.3943 1.0837 1.3932 1.0833 1.3942 1.0839 1.3953 1.0845 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.8433 118.9495 117.5908 120.1748 120.5132 115.4743 113.1018 122.4948 114.1248 119.4269 113.6734 115.4479 123.8814 114.8632 121.9915 117.0325 111.1295 112.7875 110.3564 109.2281 108.4233 108.0553 107.8456 109.7076 113.0139 110.0843 107.6644 107.9551 108.2606 125.528 118.1315 116.3363 122.3691 113.2576 124.3711 113.5781 124.3455 122.0722 112.3684 105.1891 109.8775 111.5567 109.6655 108.0218 119.7551 119.5478 120.6926 119.1534 120.9163 119.902 119.315 120.2619 120.4212 121.4262 117.5539 120.9894 120.6628 119.794 119.5236 119.1112 119.4296 121.4523 117.1915 121.5955 121.1484 119.231 119.3408 121.4267 119.0218 120.1974 120.7786 120.3888 119.4306 120.1736 120.5276 119.2779 120.1944 119.6796 120.1295 120.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.2234 -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 2.589 -176.9015 77.2657 -161.172 -45.1291 -36.3722 145.6175 137.7946 -45.0965 -140.8037 6.7029 3.8774 151.3839 3.4687 145.63 -138.2769 3.8844 -28.5592 -149.9919 91.6104 41.7762 -79.6564 161.9459 -175.6465 62.9209 -55.4768 159.5666 39.4115 -81.7724 90.27 -29.8851 -151.069 -54.2856 -174.4407 64.3754 134.0297 -8.7091 -7.7812 -150.52 147.4874 -31.7339 -140.7926 39.9862 0.3729 -178.8483 -54.8764 125.6451 17.0798 -162.3987 161.7576 -17.721 1.9548 -177.2474 -178.8115 1.9863 16.0158 -163.2205 -101.8373 78.9264 138.5305 -40.7059 -176.8407 1.2214 2.3867 -179.5511 179.1925 -0.3103 -0.0365 -179.5393 178.9763 -3.0814 0.8941 178.8364 -1.6858 179.9316 177.8163 -0.5664 179.4155 -1.5326 1.396 -179.552 1.014 -178.0181 179.401 0.3689 177.2566 -3.1976 0.134 179.6797 -177.5293 3.0112 -0.5342 -179.9937 0.308 179.3483 -179.228 -0.1877 0.4983 -179.6529 179.9545 -0.1967 -0.3414 179.0988 -179.3745 0.0656 -0.0672 -179.507 -179.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0615227497 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 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:-2.134,-.089,2.2152;-4.6073,-.2287,.7437;1.7385,-1.6258,.098;1.8187,-1.3162,-2.1111;.8015,3.2771,.1805;3.8223,-1.7356,2.641;-.6699,-3.438,-.5479;-1.0677,-2.1397,.0871;-.1901,-2.1335,-1.1565;.2746,-4.3391,.2111;-1.6681,-4.2107,-1.3761;-2.4343,-1.6084,.0057;1.2055,-1.6583,-1.133;-2.973,-.7551,.8683;3.0408,-1.087,.2339;3.0654,.4181,.0657;3.4603,-1.4562,1.5875;1.9107,1.1552,.2705;4.2494,1.0465,-.2977;1.931,2.5239,.04;4.2673,2.423,-.461;3.1066,3.1684,-.3118;-.3739,2.8279,-.3626;-1.5427,3.1818,.2962;-.4211,2.09,-1.5405;-2.7672,2.7951,-.2278;-1.6541,1.7037,-2.0471;-2.8304,2.0524,-1.3985;-.5462,-1.9148,1.0095;-.6787,-1.8684,-2.0875;.9114,-3.8107,.9166;.9164,-4.8944,-.4756;-.302,-5.0683,.783;-1.148,-4.9158,-2.0265;-2.2811,-3.577,-2.0156;-2.3363,-4.7854,-.732;-3.0645,-1.9371,-.8118;3.7414,-1.5523,-.4681;.9902,.6792,.5846;5.1492,.4659,-.4591;5.1871,2.9197,-.7396;3.1104,4.2383,-.4769;-1.4916,3.7543,1.2139;.4843,1.8123,-2.0653;-3.6757,3.071,.2912;-1.6886,1.1268,-2.9625;-3.7864,1.7445,-1.8001; 0.000000 2.881365 0.000000 4.673371 6.529830 0.000000 5.987189 7.115215 2.232166 0.000000 4.907939 6.470212 4.992370 5.233099 0.000000 6.194337 8.770929 3.289518 5.174264 6.348745 0.000000 4.581887 5.241284 3.082502 3.624763 6.912960 5.766026 0.000000 3.141820 4.075829 2.852870 3.720406 5.731051 5.531475 1.498992 0.000000 4.396223 5.172114 2.356097 2.369446 5.660864 5.538858 1.517449 1.522123 0.000000 5.280193 6.404056 3.085022 4.112674 7.634438 5.026776 1.509949 2.579537 2.636474 0.000000 5.486581 5.384158 4.523208 4.590825 8.036773 7.239272 1.509727 2.605847 2.558831 2.511866 0.000000 2.698178 2.677702 4.173872 4.759646 5.862505 6.790118 2.601383 1.468564 2.581278 3.851882 3.044477 0.000000 4.982505 6.273382 1.341819 1.204025 5.123191 4.593069 2.650887 2.624496 1.474513 3.139987 3.851180 3.814146 0.000000 1.720904 1.721585 4.852780 5.670250 5.565841 7.090771 3.808885 2.481450 3.707309 4.880904 4.322196 1.327497 4.720271 0.000000 5.630247 7.713006 1.415890 2.654309 4.905387 2.612559 4.461838 4.243732 3.669769 4.269444 5.875638 5.504594 2.358592 6.056220 0.000000 5.648988 7.729741 2.437043 3.049693 3.648644 3.441436 5.403571 4.860560 4.313051 5.517227 6.775696 5.861457 3.034333 6.203411 1.514638 0.000000 5.793055 8.204028 2.282994 4.049030 5.608334 1.148426 5.054356 4.818831 4.616740 4.511566 6.532284 6.105068 3.539220 6.511213 1.464439 2.446404 0.000000 4.657231 6.680170 2.791735 3.433496 2.396016 4.198840 5.331772 4.445389 4.155188 5.733038 6.656783 5.156263 3.222295 5.278011 2.511173 1.385136 3.309896 0.000000 6.953569 9.008512 3.688161 3.844425 4.134355 4.069187 6.661348 6.210613 5.528038 6.712820 7.988614 7.198104 4.156783 7.534484 2.509005 1.388850 3.231115 2.409197 0.000000 5.299337 7.128958 4.154561 4.402983 1.364905 5.337166 6.531055 5.544686 5.255609 7.062049 7.766165 6.011030 4.403716 5.957085 3.782528 2.392038 4.535929 1.388048 2.769811 0.000000 7.378905 9.340316 4.806252 4.764496 3.626657 5.207145 7.663881 7.041343 6.411958 7.881511 8.948284 7.834584 5.146136 8.018002 3.782481 2.396165 4.460468 2.774076 1.386297 2.391488 0.000000 6.667809 8.494632 5.002385 5.000809 2.359574 5.768889 7.613296 6.764576 6.300087 8.040817 8.853306 7.322524 5.252153 7.331247 4.290712 2.776383 5.011899 2.412829 2.410148 1.386024 1.387459 0.000000 4.272147 5.337500 4.950760 5.003857 1.370505 6.888749 6.275657 5.035972 5.027835 7.219053 7.228026 4.905243 4.818108 4.594383 5.228974 4.221288 6.071043 2.901389 4.955085 2.359455 4.659814 3.497442 0.000000 3.838014 4.606908 5.824004 6.109535 2.349022 7.646073 6.730247 5.346779 5.673775 7.737760 7.580331 4.881063 5.746486 4.227542 6.263792 5.378300 6.943282 4.004253 6.201748 3.544778 5.908063 4.688916 1.387596 0.000000 4.667672 5.302676 4.599556 4.116370 2.422005 7.080010 5.621930 4.577959 4.247125 6.699578 6.425008 4.485699 4.106299 4.517631 5.022599 4.186984 6.117643 3.096944 4.944457 2.866831 4.822568 3.888106 1.390792 2.413201 0.000000 3.832337 3.670584 6.320714 6.440468 3.624145 8.495737 6.584242 5.228733 5.638612 7.767905 7.183845 4.422150 6.036081 3.721226 7.001126 6.305144 7.755648 4.981970 7.231545 4.713606 7.048119 5.886191 2.397299 1.386829 2.779276 0.000000 4.648750 4.499368 5.215053 4.602620 3.669834 7.987323 5.445513 4.435168 4.202373 6.733039 5.952387 3.973982 4.507336 4.035445 5.918837 5.328218 7.025123 4.287174 6.192241 4.228625 6.172136 5.274496 2.395875 2.772711 1.387800 2.395799 0.000000 4.257889 3.598627 6.053432 5.785276 4.145374 8.655932 5.961224 4.784193 4.954900 7.285777 6.370112 3.940822 5.488969 3.611260 6.855046 6.290898 7.797446 5.105788 7.235197 4.996270 7.168908 6.137933 2.776531 2.409495 2.413762 1.387889 1.387780 0.000000 2.703329 4.405271 2.476724 3.960961 5.427622 4.666618 2.182007 1.083227 2.206007 2.681126 3.495886 2.160200 2.779335 2.693311 3.762066 4.401862 4.073876 4.000939 5.785819 5.174734 6.644380 6.397392 4.940151 5.241822 4.749332 5.352189 4.864504 5.172500 0.000000 4.878198 5.112568 3.267723 2.557767 5.814722 6.529532 2.198706 2.225727 1.084249 3.506605 2.640374 2.744335 2.122613 3.903830 4.453526 4.886921 5.550396 4.626823 5.998840 5.534289 6.747125 6.546001 5.012305 5.650892 4.004252 5.437636 3.703078 4.525160 3.100183 0.000000 4.981114 6.581589 2.475418 4.026477 7.126762 3.968917 2.187311 2.719734 2.885227 1.087458 3.474252 4.107786 2.986652 4.942398 3.524004 4.821392 3.534175 5.106501 6.017355 6.475673 7.212345 7.418525 6.881786 7.436557 6.529226 7.647049 6.765623 7.330553 2.393282 3.914797 0.000000 6.295727 7.332575 3.418783 4.036339 8.198581 5.304210 2.154666 3.441090 3.051351 1.091670 2.820962 4.717702 3.314786 5.836657 4.417273 5.756116 4.748542 6.175997 6.814253 7.505008 8.048103 8.356501 7.830121 8.477444 7.190543 8.529780 7.253372 7.946570 3.636302 3.781421 1.764252 0.000000 5.495528 6.477622 4.059989 5.191446 8.439614 5.618598 2.136445 3.105979 3.519626 1.091499 2.695042 4.137909 4.191871 5.073973 5.227475 6.477202 5.277265 6.625066 7.698952 7.948559 8.862574 8.981078 7.979209 8.357080 7.526886 8.302500 7.463090 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0.1928962 0.1384741 0.1003243 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= 770 770 770 770 770 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= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 7.50795439e-01 7.41140973e-01 -1.69087228e+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 0.007356977 0.005629372 0.011721416 -0.014414460 0.003976447 -0.001751951 -0.007801304 -0.006008818 0.009722803 0.008592594 0.004633881 -0.014078033 0.000554778 0.011040625 0.006336001 0.002284281 -0.001539889 0.007613618 -0.000328596 -0.006833844 0.000498150 -0.004452813 0.003291224 0.007883821 0.003113609 0.004784999 -0.007603679 0.002824722 -0.001929391 0.002968397 -0.002762324 -0.002007933 -0.003110474 0.001065263 -0.002743570 -0.003729164 -0.011574298 -0.004630045 0.000623302 0.003232001 -0.004513301 -0.004692776 0.010199734 0.001718404 0.002731770 0.000592080 0.000388552 -0.000556819 0.000550654 -0.001011194 -0.003515057 -0.004119875 -0.002124632 0.002751842 0.004565373 -0.002264157 -0.000920087 0.006750779 -0.003680615 -0.001360074 0.004334774 0.002202688 -0.001434434 0.001292850 0.005002692 -0.000271049 -0.007143353 -0.002975454 -0.001976023 -0.001179916 0.003151843 0.003813543 0.003724537 -0.001506461 -0.003798262 -0.004102659 0.001739598 0.002056506 -0.000293222 -0.002480246 -0.004105894 -0.004011844 -0.001449697 -0.001875410 0.001242785 0.000217601 -0.001427563 0.001413889 0.000364748 0.000435604 0.000958834 0.002641545 -0.000061257 0.001055041 -0.000857805 -0.001834995 -0.001710193 -0.001363450 0.000684049 0.001521992 -0.001296175 -0.000990545 -0.000653430 0.001418559 -0.000613422 -0.001031680 -0.000978973 0.001711064 -0.000203327 0.000120527 -0.000174977 -0.001994083 -0.000072126 -0.000759268 0.000181770 -0.000042416 -0.001294806 0.000713066 -0.000812039 -0.000135304 0.001318919 0.000653131 -0.000440797 -0.001413076 0.000727610 -0.000012373 0.001475000 0.000170155 0.000632280 0.000798027 0.000431022 0.001098527 -0.001231895 0.000147673 0.000813118 -0.000038000 -0.000809650 -0.001260358 -0.001253986 -0.000521018 -0.000310958 0.014414460 0.003962577 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97091822055 -2050.97148690017 -0.000568679621 -2050.97148288871 0.000004011467 -2050.97149440555 -0.000011516849 -2050.97149458662 -0.000000181067 -2050.97149472507 -0.000000138450 -2050.97149473437 -0.000000009299 -2050.97149473539 -0.000000001023 -2050.97149473541 -0.000000000022 -2050.97149473548 -0.000000000068 -2050.97149473572 -0.000000000236 -2050.97149473527 0.000000000453 -2050.97149474 12 2.043993431942e+03 -1.072284088641e+04 3.675682709625e+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) PT470718.400S Wed Oct 9 00:03:28 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 0.073937 0.064237 0.156499 -0.229473 -0.020942 -0.324128 0.507597 -0.054479 0.048134 -0.515433 -0.497894 -1.591148 -0.599336 0.920203 0.524064 0.643941 -0.471647 0.709248 -0.500926 -0.830463 -0.239865 -0.218040 -0.592046 0.009915 0.116789 -0.411573 -0.011092 -0.000892 0.199318 0.206720 0.158926 0.164830 0.162580 0.168020 0.150909 0.172912 0.192547 0.252670 0.199762 0.155820 0.167102 0.162814 0.157229 0.180613 0.168522 0.157275 0.156245 -0.00000 -101.57239 -101.57097 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17702 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77521 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47104 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36794 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01196 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07364 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13297 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16364 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22653 0.22810 0.23073 0.23183 0.23580 0.23672 0.23858 0.24144 0.24380 0.24501 0.24727 0.24973 0.25213 0.25422 0.25693 0.25806 0.26146 0.26385 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27740 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29665 0.29844 0.30353 0.30471 0.30792 0.30878 0.31399 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34743 0.35161 0.35517 0.35548 0.35745 0.36013 0.36233 0.36886 0.37084 0.37445 0.37730 0.37995 0.38271 0.38769 0.39419 0.39485 0.39770 0.40257 0.41388 0.41918 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49380 0.49855 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55414 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59293 0.60178 0.60803 0.61103 0.61806 0.62408 0.62947 0.63177 0.63635 0.63869 0.64345 0.64740 0.64995 0.65440 0.66178 0.66484 0.66783 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69300 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72899 0.73495 0.74007 0.74271 0.74537 0.75184 0.75848 0.75988 0.76369 0.76762 0.77396 0.77549 0.78418 0.78952 0.79329 0.79592 0.80357 0.80599 0.80709 0.80992 0.81225 0.82140 0.82804 0.83286 0.83395 0.84117 0.84215 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88662 0.89172 0.90085 0.90231 0.90577 0.91158 0.92067 0.92625 0.93043 0.93325 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96864 0.97099 0.97304 0.98889 0.99016 0.99596 1.00339 1.00978 1.01493 1.01730 1.02243 1.03412 1.03997 1.04540 1.05422 1.05489 1.06337 1.07507 1.07713 1.08443 1.09299 1.09388 1.09960 1.11084 1.11592 1.12404 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19978 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32117 1.32664 1.34014 1.34593 1.35993 1.37036 1.37684 1.38454 1.39676 1.40751 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48050 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52732 1.53093 1.53446 1.54081 1.54740 1.55428 1.56600 1.57065 1.57576 1.58211 1.58571 1.59285 1.59876 1.60766 1.61071 1.61406 1.61935 1.63179 1.63675 1.65360 1.65937 1.66446 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70788 1.71276 1.71973 1.72149 1.72646 1.73595 1.74192 1.75635 1.76296 1.76718 1.77625 1.77867 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83159 1.84723 1.85113 1.86054 1.86628 1.86833 1.89553 1.89936 1.91251 1.91419 1.92335 1.92432 1.92847 1.93391 1.94227 1.94981 1.95375 1.96333 1.97305 1.98084 1.98673 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06905 2.07824 2.08563 2.09271 2.09558 2.10761 2.11249 2.12096 2.12225 2.13322 2.14402 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25203 2.27255 2.27401 2.28886 2.31046 2.31897 2.32621 2.33766 2.34346 2.34617 2.35753 2.37456 2.38875 2.40743 2.41383 2.42359 2.42755 2.45392 2.45844 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60422 2.62188 2.62443 2.62698 2.63312 2.64117 2.65275 2.65863 2.66471 2.67073 2.68479 2.70066 2.71879 2.72278 2.72635 2.72957 2.73399 2.74852 2.74872 2.75808 2.76209 2.77161 2.77518 2.77729 2.78507 2.79844 2.80418 2.81009 2.81888 2.82687 2.83245 2.83846 2.84319 2.85120 2.85572 2.86386 2.86666 2.87990 2.89139 2.89622 2.90081 2.90742 2.91849 2.92861 2.94499 2.94908 2.96027 2.96673 2.97335 2.98436 2.98708 3.00995 3.01613 3.01978 3.04180 3.05085 3.07437 3.08610 3.10483 3.10660 3.10950 3.11730 3.13954 3.14606 3.15809 3.17196 3.17487 3.18395 3.19032 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30804 3.34810 3.36122 3.36578 3.37584 3.38933 3.40977 3.42981 3.46365 3.46992 3.53383 3.54954 3.56148 3.57609 3.60081 3.62200 3.65215 3.65310 3.68870 3.71079 3.71415 3.73425 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08020 4.10740 4.14447 4.16335 4.16962 4.17420 4.19101 4.23208 4.24542 4.31307 4.32647 4.53711 4.56251 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25190 5.43241 5.44445 5.66632 5.87977 5.90169 9.79955 9.82620 23.53829 23.59685 23.63083 23.77098 23.80011 23.86962 23.89489 23.94818 23.95833 23.96663 23.97116 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10288 24.18319 24.18820 24.19785 24.35443 25.96767 25.98953 26.04468 26.15037 26.63600 26.69957 35.88102 49.93534 49.98419 50.02769 215.79833 215.82912 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 0.060429 0.072896 0.149567 -0.228412 -0.024131 -0.319700 0.411752 0.208674 0.019301 -0.500824 -0.501091 -1.716804 -0.580555 0.884314 0.615458 0.970959 -0.518793 0.755331 -0.543098 -1.114761 -0.219960 -0.399422 -0.504306 -0.070644 0.151082 -0.294125 -0.121692 -0.006603 0.196811 0.204349 0.158939 0.165060 0.163788 0.169738 0.152039 0.173419 0.195471 0.255046 0.202660 0.158808 0.169419 0.164783 0.160093 0.176989 0.173603 0.162160 0.161984 -0.00000 8.41862300e-01 6.45249610e-01 -1.71960899e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1398 1.6401 -4.3708 5.1354 -169.1903 -178.3393 -194.9682 12.4219 1.7553 -11.7829 11.6423 2.4933 -14.1356 12.4219 1.7553 -11.7829 -65.4408 49.0648 -26.8689 46.7205 -31.9858 -73.7865 78.4086 -42.6577 -22.6515 17.6918 -7402.1486 -5637.9864 -1883.2281 147.3301 155.1104 124.9241 -243.4048 102.0522 -122.6585 -2174.6518 -1832.7514 -1343.4762 -123.7174 149.1676 141.2235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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Gaussian 16 GINC-HAMILTON31 APULGAR Optimization Cypermethrin CONF1 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 CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0892 1.0949 1.0944 1.0941 1.0912 1.0947 1.3316 1.0838 1.5253 1.4687 1.0937 1.3905 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3908 1.3949 1.3943 1.0837 1.3932 1.0833 1.3942 1.0839 1.3953 1.0845 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.8433 118.9495 117.5908 120.1748 120.5132 115.4743 113.1018 122.4948 114.1248 119.4269 113.6734 115.4479 123.8814 114.8632 121.9915 117.0325 111.1295 112.7875 110.3564 109.2281 108.4233 108.0553 107.8456 109.7076 113.0139 110.0843 107.6644 107.9551 108.2606 125.528 118.1315 116.3363 122.3691 113.2576 124.3711 113.5781 124.3455 122.0722 112.3684 105.1891 109.8775 111.5567 109.6655 108.0218 119.7551 119.5478 120.6926 119.1534 120.9163 119.902 119.315 120.2619 120.4212 121.4262 117.5539 120.9894 120.6628 119.794 119.5236 119.1112 119.4296 121.4523 117.1915 121.5955 121.1484 119.231 119.3408 121.4267 119.0218 120.1974 120.7786 120.3888 119.4306 120.1736 120.5276 119.2779 120.1944 119.6796 120.1295 120.1885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 -1 -2 181.2234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8364 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 2.589 -176.9015 77.2657 -161.172 -45.1291 -36.3722 145.6175 137.7946 -45.0965 -140.8037 6.7029 3.8774 151.3839 3.4687 145.63 -138.2769 3.8844 -28.5592 -149.9919 91.6104 41.7762 -79.6564 161.9459 -175.6465 62.9209 -55.4768 159.5666 39.4115 -81.7724 90.27 -29.8851 -151.069 -54.2856 -174.4407 64.3754 134.0297 -8.7091 -7.7812 -150.52 147.4874 -31.7339 -140.7926 39.9862 0.3729 -178.8483 -54.8764 125.6451 17.0798 -162.3987 161.7576 -17.721 1.9548 -177.2474 -178.8115 1.9863 16.0158 -163.2205 -101.8373 78.9264 138.5305 -40.7059 -176.8407 1.2214 2.3867 -179.5511 179.1925 -0.3103 -0.0365 -179.5393 178.9763 -3.0814 0.8941 178.8364 -1.6858 179.9316 177.8163 -0.5664 179.4155 -1.5326 1.396 -179.552 1.014 -178.0181 179.401 0.3689 177.2566 -3.1976 0.134 179.6797 -177.5293 3.0112 -0.5342 -179.9937 0.308 179.3483 -179.228 -0.1877 0.4983 -179.6529 179.9545 -0.1967 -0.3414 179.0988 -179.3745 0.0656 -0.0672 -179.507 -179.9146 0.6456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00165 0.00196 0.00229 0.00376 0.00545 0.01278 0.01546 0.01592 0.01682 0.01737 0.01765 0.01788 0.01826 0.01886 0.01981 0.02014 0.02109 0.02123 0.02231 0.02304 0.02382 0.02529 0.02587 0.02614 0.02660 0.02859 0.02916 0.02950 0.02997 0.03207 0.03237 0.03529 0.03892 0.04399 0.04464 0.04569 0.04674 0.05385 0.05968 0.06077 0.06321 0.06612 0.07324 0.07509 0.08704 0.09695 0.10400 0.10652 0.10851 0.11058 0.11076 0.11389 0.11757 0.11860 0.11959 0.12113 0.12136 0.12326 0.12362 0.12480 0.12567 0.12943 0.13847 0.14426 0.14850 0.15343 0.16053 0.16827 0.17307 0.18099 0.18310 0.18613 0.18909 0.19150 0.19232 0.19304 0.19436 0.19577 0.20554 0.21760 0.22162 0.22426 0.23879 0.24779 0.25309 0.25968 0.26868 0.27510 0.29378 0.29756 0.29867 0.30376 0.31738 0.32132 0.32411 0.32831 0.32907 0.33028 0.33354 0.33446 0.33663 0.34305 0.34605 0.34810 0.35486 0.35547 0.35646 0.35711 0.35763 0.35876 0.35952 0.35991 0.36029 0.36093 0.36133 0.36233 0.36667 0.39475 0.39794 0.40837 0.42261 0.43218 0.43930 0.46221 0.46366 0.46602 0.46825 0.49532 0.50832 0.53150 0.62200 0.81859 1.25392 1.80728 Angle between quadratic step and forces= 81.94 degrees. 1 2 0.00019907 0.00000005 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 3.30597 3.31060 2.56994 2.71887 2.29236 2.61180 2.63106 2.17653 2.85955 2.89663 2.86618 2.86750 2.90091 2.77892 2.04483 2.78704 2.04613 2.05835 2.06897 2.06818 2.06760 2.06207 2.06868 2.51630 2.04813 2.88242 2.77547 2.06680 2.62757 2.63704 2.63264 2.04349 2.63353 2.04910 2.63031 2.63406 2.04847 2.04752 2.62824 2.63606 2.63487 2.04794 2.63278 2.04705 2.63460 2.04822 2.63674 2.04946 2.04738 2.03930 2.07606 2.05235 2.09745 2.10335 2.01541 1.97400 2.13794 1.99185 2.08439 1.98398 2.01495 2.16214 2.00474 2.12915 2.04260 1.93957 1.96851 1.92608 1.90639 1.89234 1.88592 1.88226 1.91476 1.97246 1.92133 1.87910 1.88417 1.88950 2.19088 2.06178 2.03045 2.13574 1.97672 2.17069 1.98231 2.17024 2.13056 1.96120 1.83590 1.91772 1.94703 1.91402 1.88534 2.09012 2.08650 2.10648 2.07962 2.11039 2.09268 2.08244 2.09897 2.10175 2.11929 2.05170 2.11166 2.10596 2.09080 2.08608 2.07888 2.08444 2.11974 2.04538 2.12224 2.11444 2.08097 2.08289 2.11930 2.07732 2.09784 2.10799 2.10118 2.08446 2.09742 2.10360 2.08179 2.09779 2.08880 2.09666 2.09768 3.16295 3.12128 0.04519 -3.08751 1.34854 -2.81298 -0.78765 -0.63482 2.54150 2.40497 -0.78708 -2.45749 0.11699 0.06767 2.64215 0.06054 2.54172 -2.41339 0.06780 -0.49845 -2.61785 1.59890 0.72913 -1.39027 2.82649 -3.06561 1.09818 -0.96825 2.78496 0.68786 -1.42720 1.57551 -0.52159 -2.63665 -0.94746 -3.04456 1.12356 2.33926 -0.15200 -0.13581 -2.62707 2.57414 -0.55386 -2.45729 0.69789 0.00651 -3.12149 -0.95777 2.19292 0.29810 -2.83439 2.82320 -0.30929 0.03412 -3.09355 -3.12085 0.03467 0.27953 -2.84874 -1.77740 1.37753 2.41781 -0.71045 -3.08645 0.02132 0.04166 -3.13376 3.12750 -0.00542 -0.00064 -3.13355 3.12373 -0.05378 0.01561 3.12128 -0.02942 3.14040 3.10348 -0.00989 3.13139 -0.02675 0.02436 -3.13377 0.01770 -3.10700 3.13114 0.00644 3.09371 -0.05581 0.00234 3.13600 -3.09847 0.05256 -0.00932 -3.14148 0.00537 3.13022 -3.12812 -0.00328 0.00870 -3.13554 3.14080 -0.00343 -0.00596 3.12586 -3.13068 0.00115 -0.00117 -3.13299 -3.14010 0.01127 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00032 -0.00031 0.00042 0.00042 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00009 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 0.00011 0.00012 0.00011 0.00013 0.00008 0.00010 0.00003 0.00003 0.00001 0.00002 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.30598 3.31060 2.56994 2.71887 2.29236 2.61180 2.63105 2.17653 2.85955 2.89663 2.86618 2.86750 2.90091 2.77892 2.04483 2.78704 2.04613 2.05835 2.06897 2.06818 2.06760 2.06208 2.06868 2.51631 2.04813 2.88242 2.77547 2.06680 2.62757 2.63705 2.63264 2.04349 2.63352 2.04910 2.63031 2.63407 2.04847 2.04752 2.62825 2.63607 2.63486 2.04794 2.63278 2.04705 2.63461 2.04822 2.63673 2.04947 2.04738 2.03930 2.07608 2.05235 2.09743 2.10335 2.01542 1.97400 2.13793 1.99185 2.08440 1.98397 2.01495 2.16215 2.00475 2.12915 2.04259 1.93957 1.96851 1.92608 1.90639 1.89234 1.88592 1.88226 1.91476 1.97246 1.92133 1.87910 1.88417 1.88950 2.19088 2.06178 2.03045 2.13574 1.97672 2.17069 1.98231 2.17024 2.13056 1.96119 1.83590 1.91773 1.94703 1.91402 1.88534 2.09012 2.08651 2.10648 2.07962 2.11039 2.09268 2.08244 2.09896 2.10175 2.11927 2.05172 2.11167 2.10596 2.09080 2.08608 2.07888 2.08444 2.11974 2.04535 2.12228 2.11443 2.08098 2.08288 2.11929 2.07732 2.09785 2.10797 2.10118 2.08446 2.09743 2.10361 2.08179 2.09779 2.08880 2.09666 2.09769 3.16295 3.12129 0.04522 -3.08746 1.34853 -2.81300 -0.78766 -0.63514 2.54119 2.40538 -0.78667 -2.45748 0.11700 0.06767 2.64214 0.06053 2.54174 -2.41342 0.06779 -0.49851 -2.61791 1.59885 0.72908 -1.39032 2.82644 -3.06564 1.09815 -0.96828 2.78499 0.68788 -1.42717 1.57553 -0.52157 -2.63663 -0.94746 -3.04456 1.12357 2.33925 -0.15198 -0.13582 -2.62706 2.57405 -0.55393 -2.45738 0.69782 0.00643 -3.12156 -0.95767 2.19304 0.29821 -2.83426 2.82328 -0.30919 0.03414 -3.09352 -3.12084 0.03468 0.27966 -2.84861 -1.77726 1.37766 2.41794 -0.71032 -3.08645 0.02131 0.04166 -3.13377 3.12749 -0.00542 -0.00065 -3.13355 3.12374 -0.05377 0.01564 3.12130 -0.02942 3.14040 3.10348 -0.00989 3.13137 -0.02676 0.02435 -3.13378 0.01770 -3.10700 3.13114 0.00644 3.09371 -0.05580 0.00233 3.13601 -3.09847 0.05255 -0.00932 -3.14149 0.00538 3.13022 -3.12812 -0.00328 0.00870 -3.13554 3.14081 -0.00343 -0.00596 3.12586 -3.13068 0.00114 -0.00117 -3.13299 -3.14010 0.01127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000892 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.810849e-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 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0892 1.0949 1.0944 1.0941 1.0912 1.0947 1.3316 1.0838 1.5253 1.4687 1.0937 1.3905 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3908 1.3949 1.3943 1.0837 1.3932 1.0833 1.3942 1.0839 1.3953 1.0845 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.8433 118.9495 117.5908 120.1748 120.5132 115.4743 113.1018 122.4948 114.1248 119.4269 113.6734 115.4479 123.8814 114.8632 121.9915 117.0325 111.1295 112.7875 110.3564 109.2281 108.4233 108.0553 107.8456 109.7076 113.0139 110.0843 107.6644 107.9551 108.2606 125.528 118.1315 116.3363 122.3691 113.2576 124.3711 113.5781 124.3455 122.0722 112.3684 105.1891 109.8775 111.5567 109.6655 108.0218 119.7551 119.5478 120.6926 119.1534 120.9163 119.902 119.315 120.2619 120.4212 121.4262 117.5539 120.9894 120.6628 119.794 119.5236 119.1112 119.4296 121.4523 117.1915 121.5955 121.1484 119.231 119.3408 121.4267 119.0218 120.1974 120.7786 120.3888 119.4306 120.1736 120.5276 119.2779 120.1944 119.6796 120.1295 120.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 -1 181.2234 -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 2.589 -176.9015 77.2657 -161.172 -45.1291 -36.3722 145.6175 137.7946 -45.0965 -140.8037 6.7029 3.8774 151.3839 3.4687 145.63 -138.2769 3.8844 -28.5592 -149.9919 91.6104 41.7762 -79.6564 161.9459 -175.6465 62.9209 -55.4768 159.5666 39.4115 -81.7724 90.27 -29.8851 -151.069 -54.2856 -174.4407 64.3754 134.0297 -8.7091 -7.7812 -150.52 147.4874 -31.7339 -140.7926 39.9862 0.3729 -178.8483 -54.8764 125.6451 17.0798 -162.3987 161.7576 -17.721 1.9548 -177.2474 -178.8115 1.9863 16.0158 -163.2205 -101.8373 78.9264 138.5305 -40.7059 -176.8407 1.2214 2.3867 -179.5511 179.1925 -0.3103 -0.0365 -179.5393 178.9763 -3.0814 0.8941 178.8364 -1.6858 179.9316 177.8163 -0.5664 179.4155 -1.5326 1.396 -179.552 1.014 -178.0181 179.401 0.3689 177.2566 -3.1976 0.134 179.6797 -177.5293 3.0112 -0.5342 -179.9937 0.308 179.3483 -179.228 -0.1877 0.4983 -179.6529 179.9545 -0.1967 -0.3414 179.0988 -179.3745 0.0656 -0.0672 -179.507 -179.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2952.2534356118 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 -0.0607666048 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929433 0.000000 4.806107 6.596530 0.000000 6.237626 7.246583 2.255533 0.000000 5.364379 6.728551 5.013249 5.318725 0.000000 6.409794 8.960316 3.317094 5.172222 6.512160 0.000000 4.585639 5.261757 3.093041 3.632121 6.994391 5.768861 0.000000 3.183074 4.110570 2.850886 3.744495 5.806636 5.592977 1.513208 0.000000 4.531179 5.236752 2.368247 2.380487 5.732590 5.574754 1.532831 1.535097 0.000000 5.226468 6.418359 3.077762 4.093189 7.684976 4.962515 1.516719 2.591565 2.647803 0.000000 5.465486 5.383259 4.544614 4.606198 8.138737 7.236364 1.517417 2.626907 2.579327 2.531610 0.000000 2.731699 2.705470 4.174328 4.798768 5.959168 6.878314 2.615945 1.470539 2.595613 3.868297 3.067975 0.000000 5.171284 6.364031 1.359955 1.213066 5.185499 4.614419 2.654290 2.632600 1.474836 3.127131 3.863363 3.829797 0.000000 1.749446 1.751896 4.902783 5.797079 5.808748 7.238772 3.805613 2.492249 3.768108 4.859777 4.306032 1.331571 4.805013 0.000000 5.839850 7.836554 1.438766 2.672174 4.942550 2.620211 4.482995 4.271901 3.698135 4.257096 5.905097 5.541385 2.384657 6.161352 0.000000 5.941609 7.905130 2.463118 3.139367 3.676894 3.474153 5.459968 4.915074 4.381042 5.530150 6.849088 5.929285 3.105134 6.361759 1.525312 0.000000 6.013709 8.370841 2.309649 4.050760 5.730440 1.151769 5.063019 4.869634 4.649990 4.463741 6.540679 6.175893 3.560812 6.646397 1.468715 2.475870 0.000000 5.015586 6.865379 2.788123 3.473885 2.420514 4.322330 5.371507 4.486163 4.189523 5.743053 6.709825 5.211986 3.250241 5.452641 2.522911 1.390451 3.404366 0.000000 7.255089 9.213675 3.736321 4.001087 4.163494 4.026467 6.747384 6.287945 5.637314 6.740689 8.101580 7.292978 4.271221 7.716101 2.524529 1.395463 3.206606 2.421049 0.000000 5.704354 7.361922 4.166067 4.491963 1.382104 5.448504 6.599720 5.608914 5.324719 7.090876 7.856971 6.096783 4.465415 6.173046 3.799734 2.400305 4.619087 1.393132 2.781908 0.000000 7.725559 9.577967 4.853460 4.936084 3.648222 5.198689 7.764121 7.129648 6.533774 7.920787 9.081318 7.945014 5.268063 8.229377 3.804037 2.407023 4.464591 2.787585 1.393603 2.401688 0.000000 7.055533 8.746403 5.035834 5.147701 2.372213 5.824787 7.708329 6.849037 6.408054 8.081682 8.979713 7.431213 5.355252 7.558159 4.312984 2.787981 5.059196 2.423843 2.422058 1.391902 1.393887 0.000000 4.631220 5.525744 4.909900 5.068551 1.392296 6.981292 6.295113 5.035358 5.045112 7.207305 7.277236 4.927528 4.833259 4.760400 5.222480 4.232812 6.131130 2.882183 5.007540 2.389888 4.736197 3.574651 0.000000 4.016330 4.725716 5.661012 6.106524 2.375411 7.610170 6.634372 5.220380 5.595148 7.595921 7.532203 4.793100 5.667328 4.266443 6.149462 5.299547 6.879908 3.911840 6.173841 3.533064 5.927717 4.729214 1.390806 0.000000 5.060477 5.493687 4.657494 4.254076 2.432991 7.241343 5.724142 4.655018 4.339985 6.784170 6.546384 4.562931 4.203967 4.726239 5.106114 4.290064 6.254988 3.141625 5.096322 2.939660 4.983019 4.021837 1.394945 2.426370 0.000000 3.849665 3.672934 6.126285 6.421041 3.654767 8.418982 6.429756 5.028723 5.512078 7.574269 7.080651 4.240309 5.924903 3.632785 6.869274 6.229485 7.659818 4.887996 7.223735 4.716427 7.099372 5.956041 2.402584 1.394312 2.793332 0.000000 4.916241 4.609242 5.210697 4.699678 3.690404 8.081612 5.482943 4.433529 4.232267 6.756157 6.020175 3.971367 4.546485 4.152648 5.952047 5.396244 7.099793 4.294483 6.328704 4.289282 6.333827 5.412790 2.402622 2.790414 1.393208 2.411846 0.000000 4.337751 3.593658 5.924567 5.801912 4.169614 8.636877 5.861379 4.634744 4.867479 7.164569 6.314437 3.789802 5.422246 3.563020 6.784006 6.274115 7.760973 5.049521 7.294303 5.024698 7.277155 6.245117 2.778779 2.419615 2.421313 1.394172 1.395301 0.000000 2.739481 4.457063 2.446729 3.962429 5.477066 4.736768 2.190704 1.082075 2.204845 2.685159 3.515560 2.168143 2.767304 2.711377 3.768272 4.419333 4.122382 4.018948 5.810487 5.204025 6.675743 6.431089 4.902283 5.061059 4.795372 5.101642 4.830625 4.987791 0.000000 5.052576 5.197559 3.278478 2.568749 5.896802 6.564295 2.217567 2.244946 1.082766 3.521250 2.670169 2.772982 2.121041 3.993312 4.479484 4.963536 5.581925 4.663253 6.131029 5.617918 6.899160 6.681701 5.057866 5.630805 4.110819 5.381319 3.765432 4.494957 3.104246 0.000000 4.957133 6.618636 2.408593 3.942536 7.127499 3.894340 2.183255 2.721746 2.855832 1.089234 3.488942 4.121381 2.914872 4.939616 3.453784 4.767817 3.453899 5.065698 5.964806 6.445045 7.169423 7.385029 6.817581 7.243263 6.558675 7.407987 6.735368 7.163864 2.395340 3.885860 0.000000 6.277811 7.346864 3.461284 4.039487 8.278522 5.244666 2.157414 3.462405 3.077484 1.094852 2.812859 4.735130 3.333998 5.828163 4.445803 5.813049 4.719212 6.219442 6.895034 7.569972 8.140150 8.443279 7.852218 8.374551 7.306570 8.377331 7.307995 7.861930 3.655418 3.801916 1.771696 0.000000 5.323779 6.445067 4.028514 5.175693 8.464355 5.513023 2.142794 3.096845 3.529576 1.094436 2.737611 4.136573 4.174518 4.992983 5.191873 6.460668 5.196600 6.609724 7.692278 7.949121 8.866015 8.988550 7.940240 8.176404 7.593549 8.067424 7.470830 7.716082 3.145258 4.339742 1.767248 1.769435 0.000000 6.489767 6.452792 4.883330 4.657028 8.791796 7.486814 2.149281 3.507721 3.077290 2.736305 1.094128 4.110843 4.115435 5.377260 6.124492 7.172957 6.783246 7.212134 8.331570 8.388098 9.379463 9.410562 7.999132 8.384497 7.173917 7.988674 6.707681 7.152066 4.326290 3.095691 3.766451 2.571599 3.004788 0.000000 5.490187 4.911501 4.965560 4.716664 7.938184 7.912337 2.188142 2.829279 2.700150 3.491615 1.091203 2.832743 4.095914 4.079322 6.330411 7.079473 7.127638 6.781277 8.323012 7.797496 9.179065 8.950548 6.946248 7.162624 6.107251 6.565709 5.395144 5.656479 3.870214 2.379742 4.345949 3.787394 3.771708 1.764201 0.000000 5.459643 5.286315 5.234619 5.599492 8.808466 7.640947 2.154479 3.070305 3.460951 2.820475 1.094698 3.298205 4.751420 4.341883 6.617622 7.605313 7.073943 7.425491 8.900640 8.588792 9.894420 9.762919 7.922592 8.019488 7.308006 7.496285 6.726514 6.828641 3.830022 3.656379 3.794554 3.235326 2.581507 1.770294 1.771350 0.000000 3.697559 2.790542 4.865028 5.056676 6.569435 7.768388 2.876912 2.200023 2.868337 4.299032 2.803264 1.083823 4.249390 2.056274 6.242576 6.631768 7.004367 5.933311 7.954695 6.752976 8.584122 8.058645 5.426639 5.320450 4.837806 4.566208 3.989444 3.825873 3.117863 2.661735 4.763164 5.016257 4.555075 3.806156 2.217021 3.075167 0.000000 6.796074 8.607328 2.082379 2.462146 5.687324 3.132077 4.771989 4.857030 3.996364 4.465568 6.070839 6.177268 2.578476 6.947932 1.093703 2.155361 2.085004 3.324935 2.702448 4.476577 4.051196 4.782032 5.964264 6.996817 5.659228 7.670103 6.474066 7.439568 4.522600 4.666588 3.794190 4.383409 5.461412 6.097862 6.517641 6.861825 6.753984 0.000000 3.989174 5.829610 2.428247 3.401333 2.663902 4.436435 4.575578 3.528101 3.472562 5.072593 5.898275 4.174577 2.855815 4.378450 2.732070 2.155864 3.548630 1.081367 3.404967 2.147601 3.868889 3.399368 2.638718 3.423122 2.869113 4.210043 3.768978 4.357894 3.057756 3.997317 4.466788 5.683460 5.868279 6.510710 5.951848 6.545471 4.949692 3.639569 0.000000 8.044550 10.049240 4.097830 4.292325 5.247533 3.907520 7.097585 6.841555 6.097354 6.904602 8.436623 7.970917 4.654585 8.487973 2.722266 2.155974 3.197796 3.402597 1.084338 3.865998 2.155982 3.404957 6.063893 7.230946 6.066619 8.245540 7.247668 8.256566 6.367196 6.629427 6.117731 6.915631 7.858197 8.545848 8.749799 9.240666 8.614888 2.546101 4.301143 0.000000 8.792178 10.643128 5.822230 5.775597 4.516264 5.871282 8.758599 8.183922 7.528211 8.861226 10.062133 9.017085 6.216488 9.310879 4.671950 3.390480 5.232525 3.871589 2.149059 3.383755 1.084005 2.146429 5.667065 6.858480 5.902956 8.055955 7.262509 8.235851 7.734079 7.865203 8.100505 9.011252 9.818125 10.304162 10.166121 10.896837 9.636183 4.764849 4.952882 2.481309 0.000000 7.707494 9.261534 6.080973 6.085002 2.579208 6.835424 8.654847 7.728836 7.317869 9.102787 9.881766 8.181539 6.335239 8.216710 5.396036 3.871213 6.116491 3.398347 3.410975 2.143224 2.166329 1.083500 3.847032 4.912275 4.391431 6.171931 5.767966 6.536851 7.340255 7.507289 8.426260 9.482559 10.000547 10.338848 9.778966 10.666419 8.772067 5.843556 4.282713 4.310155 2.493501 0.000000 4.147122 5.202489 6.158784 6.868657 2.575580 7.675118 7.315021 5.857842 6.370158 8.148279 8.295083 5.473264 6.369784 4.774669 6.532007 5.623572 7.073264 4.253283 6.422987 3.769435 6.091870 4.862771 2.141475 1.083724 3.400114 2.166635 3.873926 3.409668 5.530495 6.527894 7.694903 8.978233 8.670295 9.176629 8.004983 8.709499 6.110057 7.455077 3.846880 7.485409 6.977886 4.956669 0.000000 5.828529 6.393804 4.441475 3.651220 2.681472 7.028986 5.801907 4.947278 4.309895 6.769942 6.654355 5.113104 3.887617 5.485713 4.694917 3.826590 5.973435 2.930478 4.466013 2.741493 4.363951 3.581502 2.153924 3.404932 1.083252 3.876556 2.158481 3.406415 5.100025 4.056640 6.527126 7.147491 7.680628 7.136567 6.269415 7.521696 5.351322 5.079074 2.952359 5.370551 5.225885 4.015254 4.287588 0.000000 3.841570 3.344379 6.912884 7.372498 4.519048 9.060059 6.984832 5.551632 6.245348 8.115332 7.555839 4.585418 6.782494 3.714556 7.712553 7.130693 8.386363 5.785732 8.153386 5.628814 8.029150 6.864769 3.383354 2.145704 3.877162 1.083869 3.396350 2.153488 5.596014 6.148232 7.972411 8.987848 8.487425 8.528758 7.036774 7.835419 4.901335 8.563612 5.054477 9.176136 8.983611 7.040456 2.492030 4.960368 0.000000 5.612708 5.006059 5.422674 4.509237 4.570896 8.503988 5.368767 4.571046 4.109240 6.718054 5.698501 4.144973 4.514844 4.592283 6.216056 5.802044 7.465712 4.880646 6.703208 4.985562 6.795732 6.011446 3.384127 3.874932 2.143620 3.396947 1.084530 2.155272 5.160781 3.398748 6.838820 7.146205 7.463212 6.272495 4.968308 6.483659 3.913358 6.580947 4.397813 7.532518 7.686330 6.400568 4.958394 2.477966 4.296200 0.000000 4.677599 3.187826 6.592910 6.393909 5.252957 9.418822 6.029625 4.903876 5.205376 7.424097 6.230796 3.819610 5.987576 3.592903 7.577429 7.200334 8.550934 6.027911 8.264714 6.085308 8.307796 7.307869 3.862154 3.400836 3.402295 2.152653 2.154294 1.083425 5.410890 4.713425 7.565470 8.117217 7.885100 7.084683 5.452875 6.661318 3.600551 8.193890 5.273225 9.194029 9.269543 7.604185 4.307196 4.301823 2.482779 2.485567 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:2.3527,-.2826,2.2915;4.6373,-.9023,.5657;-1.3253,1.8765,.0758;-1.5831,1.6342,-2.1518;-1.7064,-3.1199,.2299;-3.2951,2.7324,2.6038;1.4224,3.0662,-.6998;1.5173,1.7014,-.0532;.6162,1.8989,-1.2802;.7305,4.167,.0812;2.5533,3.5766,-1.5735;2.7152,.8558,-.1651;-.8524,1.7919,-1.1964;3.1563,.012,.7657;-2.7435,1.7126,.254;-3.1734,.2512,.175;-3.035,2.2903,1.5725;-2.2208,-.7554,.2877;-4.5187,-.0604,-.0259;-2.6171,-2.0836,.1475;-4.9036,-1.3969,-.1143;-3.9558,-2.4161,-.039;-.4283,-2.9368,-.2911;.6389,-3.419,.4592;-.2254,-2.3508,-1.5406;1.9328,-3.3101,-.049;1.0734,-2.2408,-2.0327;2.1548,-2.719,-1.292;.9716,1.6138,.8771;.9819,1.5186,-2.2257;-.0294,3.787,.7628;.2572,4.8792,-.6024;1.4737,4.7119,.6715;2.1838,4.3715,-2.2282;2.9867,2.8007,-2.2066;3.3499,3.9956,-.9505;3.3054,.9231,-1.0716;-3.2826,2.296,-.4977;-1.1785,-.5182,.4506;-5.2546,.7303,-.1203;-5.9468,-1.6479,-.2692;-4.2368,-3.4579,-.1379;.4483,-3.8641,1.4287;-1.0678,-1.9802,-2.1119;2.7678,-3.6752,.5376;1.2364,-1.7807,-3.0012;3.1633,-2.6234,-1.6763; 0.1928962 0.1384741 0.1003243 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= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149473536 -2050.97149473566 -0.000000000297 -2050.97149474 2 2.043993431816e+03 -1.072284088524e+04 3.675682708578e+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. 14497 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= 770000000 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= 3.51D+02 5.24D+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= 6.17D+01 8.72D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.38D+00 6.89D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 6.45D-03 6.71D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.81D-05 2.82D-04. 133 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.19D-08 9.94D-06. 55 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 4.82D-11 5.35D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.59D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 896 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.133 -32.626 382.515 -1.361 -22.774 348.849 499.012 -34.720 420.066 5.576 -31.032 423.414 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176030.200S Wed Oct 9 12:30:56 2024 -101.57239 -101.57097 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17702 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77521 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47104 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 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2.62443 2.62698 2.63312 2.64117 2.65275 2.65863 2.66471 2.67073 2.68479 2.70066 2.71879 2.72278 2.72635 2.72957 2.73399 2.74852 2.74872 2.75808 2.76209 2.77161 2.77518 2.77729 2.78507 2.79844 2.80418 2.81009 2.81888 2.82687 2.83245 2.83846 2.84319 2.85120 2.85572 2.86386 2.86666 2.87990 2.89139 2.89622 2.90081 2.90742 2.91849 2.92861 2.94499 2.94908 2.96027 2.96673 2.97335 2.98436 2.98708 3.00995 3.01613 3.01978 3.04180 3.05085 3.07437 3.08610 3.10483 3.10660 3.10950 3.11730 3.13954 3.14606 3.15809 3.17196 3.17487 3.18395 3.19032 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30804 3.34810 3.36122 3.36578 3.37584 3.38933 3.40977 3.42981 3.46365 3.46992 3.53383 3.54954 3.56148 3.57609 3.60081 3.62200 3.65215 3.65310 3.68870 3.71079 3.71415 3.73425 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08020 4.10740 4.14447 4.16335 4.16962 4.17420 4.19101 4.23208 4.24542 4.31307 4.32647 4.53711 4.56251 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25190 5.43241 5.44445 5.66632 5.87977 5.90169 9.79955 9.82620 23.53829 23.59685 23.63083 23.77098 23.80011 23.86962 23.89489 23.94818 23.95833 23.96663 23.97116 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10288 24.18319 24.18820 24.19785 24.35443 25.96767 25.98953 26.04468 26.15037 26.63600 26.69957 35.88102 49.93534 49.98419 50.02769 215.79833 215.82912 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 0.060429 0.072896 0.149567 -0.228412 -0.024131 -0.319700 0.411752 0.208674 0.019301 -0.500824 -0.501091 -1.716804 -0.580555 0.884314 0.615458 0.970959 -0.518793 0.755331 -0.543098 -1.114761 -0.219960 -0.399422 -0.504306 -0.070644 0.151082 -0.294125 -0.121692 -0.006603 0.196811 0.204349 0.158939 0.165060 0.163788 0.169738 0.152039 0.173419 0.195471 0.255046 0.202660 0.158808 0.169419 0.164783 0.160093 0.176989 0.173603 0.162160 0.161984 -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 0.060429 0.072896 0.149567 -0.228412 -0.024131 -0.319700 0.411752 0.405485 0.223650 -0.013037 -0.005895 -1.521333 -0.580555 0.884314 0.870505 0.970959 -0.518793 0.957991 -0.384290 -1.114761 -0.050541 -0.234639 -0.504306 0.089450 0.328071 -0.120522 0.040468 0.155382 0.00000 8.41862367e-01 6.45249662e-01 -1.71960904e+00 4.62132628e+02 -3.26258130e+01 3.82514644e+02 -1.36089323e+00 -2.27738590e+01 3.48849446e+02 -8.5788 -0.0017 -0.0014 -0.0004 1.8479 7.7439 16.9069 21.8331 25.4922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6524 21.4483 24.9486 30.0440 38.5203 45.7622 58.8051 68.3307 78.2134 79.2638 91.6324 105.7080 131.8902 153.8748 171.9462 192.1299 217.8018 223.0399 230.2438 236.6857 238.8637 273.8426 302.2802 307.8787 316.5824 328.6430 349.7118 387.4623 397.2374 412.1333 421.0508 433.4086 438.2570 467.7705 477.2374 493.1969 501.5403 526.1636 560.1148 581.2797 583.7358 625.3691 634.1004 643.0891 654.4256 665.4891 702.0643 710.2068 721.6400 757.6232 767.2777 790.6123 801.8007 823.7754 838.6720 847.6681 859.7744 890.0000 908.0133 917.0145 922.6916 925.3628 952.5505 967.8153 981.3754 985.2414 997.1830 997.6737 1003.9456 1009.3276 1015.1054 1015.4399 1022.9652 1042.3598 1049.2997 1074.9671 1099.5295 1105.7500 1107.4701 1127.8304 1152.1531 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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:-2.3428,-.2575,2.3478;-4.751,-.299,.6803;1.695,-1.5734,.0977;1.8316,-1.3909,-2.1463;.8516,3.3678,.0177;3.875,-1.7957,2.5879;-.6984,-3.4311,-.5249;-1.1069,-2.0984,.064;-.2151,-2.1348,-1.1849;.2596,-4.2899,.2783;-1.6919,-4.2443,-1.3337;-2.477,-1.5747,-.0416;1.1848,-1.6714,-1.1592;-3.0875,-.816,.8666;3.0345,-1.0621,.217;3.0936,.4538,.0582;3.49,-1.4834,1.5482;1.9276,1.2043,.1609;4.3172,1.071,-.2048;1.985,2.5799,-.0519;4.3628,2.4546,-.3658;3.1974,3.2166,-.3012;-.3558,2.8542,-.4481;-1.4896,3.1017,.3184;-.4403,2.1729,-1.6624;-2.73,2.6569,-.1374;-1.6848,1.7267,-2.1019;-2.8317,1.9664,-1.3443;-.5764,-1.8335,.9692;-.6854,-1.9036,-2.1324;.9205,-3.7027,.9146;.8753,-4.9007,-.39;-.3139,-4.9674,.9186;-1.1561,-4.9587,-1.9658;-2.3165,-3.6301,-1.9843;-2.3471,-4.811,-.6644;-3.055,-1.8295,-.9223;3.681,-1.5356,-.5274;.9787,.7306,.3717;5.221,.4782,-.2908;5.3093,2.9422,-.5693;3.2137,4.2888,-.456;-1.3895,3.6292,1.2598;.4528,1.9884,-2.247;-3.6143,2.8387,.4625;-1.7545,1.1916,-3.0426;-3.7956,1.61,-1.6873; 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 CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2952.2534356118 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 -0.0607666048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929433 0.000000 4.806107 6.596530 0.000000 6.237626 7.246583 2.255533 0.000000 5.364379 6.728551 5.013249 5.318725 0.000000 6.409794 8.960316 3.317094 5.172222 6.512160 0.000000 4.585639 5.261757 3.093041 3.632121 6.994391 5.768861 0.000000 3.183074 4.110570 2.850886 3.744495 5.806636 5.592977 1.513208 0.000000 4.531179 5.236752 2.368247 2.380487 5.732590 5.574754 1.532831 1.535097 0.000000 5.226468 6.418359 3.077762 4.093189 7.684976 4.962515 1.516719 2.591565 2.647803 0.000000 5.465486 5.383259 4.544614 4.606198 8.138737 7.236364 1.517417 2.626907 2.579327 2.531610 0.000000 2.731699 2.705470 4.174328 4.798768 5.959168 6.878314 2.615945 1.470539 2.595613 3.868297 3.067975 0.000000 5.171284 6.364031 1.359955 1.213066 5.185499 4.614419 2.654290 2.632600 1.474836 3.127131 3.863363 3.829797 0.000000 1.749446 1.751896 4.902783 5.797079 5.808748 7.238772 3.805613 2.492249 3.768108 4.859777 4.306032 1.331571 4.805013 0.000000 5.839850 7.836554 1.438766 2.672174 4.942550 2.620211 4.482995 4.271901 3.698135 4.257096 5.905097 5.541385 2.384657 6.161352 0.000000 5.941609 7.905130 2.463118 3.139367 3.676894 3.474153 5.459968 4.915074 4.381042 5.530150 6.849088 5.929285 3.105134 6.361759 1.525312 0.000000 6.013709 8.370841 2.309649 4.050760 5.730440 1.151769 5.063019 4.869634 4.649990 4.463741 6.540679 6.175893 3.560812 6.646397 1.468715 2.475870 0.000000 5.015586 6.865379 2.788123 3.473885 2.420514 4.322330 5.371507 4.486163 4.189523 5.743053 6.709825 5.211986 3.250241 5.452641 2.522911 1.390451 3.404366 0.000000 7.255089 9.213675 3.736321 4.001087 4.163494 4.026467 6.747384 6.287945 5.637314 6.740689 8.101580 7.292978 4.271221 7.716101 2.524529 1.395463 3.206606 2.421049 0.000000 5.704354 7.361922 4.166067 4.491963 1.382104 5.448504 6.599720 5.608914 5.324719 7.090876 7.856971 6.096783 4.465415 6.173046 3.799734 2.400305 4.619087 1.393132 2.781908 0.000000 7.725559 9.577967 4.853460 4.936084 3.648222 5.198689 7.764121 7.129648 6.533774 7.920787 9.081318 7.945014 5.268063 8.229377 3.804037 2.407023 4.464591 2.787585 1.393603 2.401688 0.000000 7.055533 8.746403 5.035834 5.147701 2.372213 5.824787 7.708329 6.849037 6.408054 8.081682 8.979713 7.431213 5.355252 7.558159 4.312984 2.787981 5.059196 2.423843 2.422058 1.391902 1.393887 0.000000 4.631220 5.525744 4.909900 5.068551 1.392296 6.981292 6.295113 5.035358 5.045112 7.207305 7.277236 4.927528 4.833259 4.760400 5.222480 4.232812 6.131130 2.882183 5.007540 2.389888 4.736197 3.574651 0.000000 4.016330 4.725716 5.661012 6.106524 2.375411 7.610170 6.634372 5.220380 5.595148 7.595921 7.532203 4.793100 5.667328 4.266443 6.149462 5.299547 6.879908 3.911840 6.173841 3.533064 5.927717 4.729214 1.390806 0.000000 5.060477 5.493687 4.657494 4.254076 2.432991 7.241343 5.724142 4.655018 4.339985 6.784170 6.546384 4.562931 4.203967 4.726239 5.106114 4.290064 6.254988 3.141625 5.096322 2.939660 4.983019 4.021837 1.394945 2.426370 0.000000 3.849665 3.672934 6.126285 6.421041 3.654767 8.418982 6.429756 5.028723 5.512078 7.574269 7.080651 4.240309 5.924903 3.632785 6.869274 6.229485 7.659818 4.887996 7.223735 4.716427 7.099372 5.956041 2.402584 1.394312 2.793332 0.000000 4.916241 4.609242 5.210697 4.699678 3.690404 8.081612 5.482943 4.433529 4.232267 6.756157 6.020175 3.971367 4.546485 4.152648 5.952047 5.396244 7.099793 4.294483 6.328704 4.289282 6.333827 5.412790 2.402622 2.790414 1.393208 2.411846 0.000000 4.337751 3.593658 5.924567 5.801912 4.169614 8.636877 5.861379 4.634744 4.867479 7.164569 6.314437 3.789802 5.422246 3.563020 6.784006 6.274115 7.760973 5.049521 7.294303 5.024698 7.277155 6.245117 2.778779 2.419615 2.421313 1.394172 1.395301 0.000000 2.739481 4.457063 2.446729 3.962429 5.477066 4.736768 2.190704 1.082075 2.204845 2.685159 3.515560 2.168143 2.767304 2.711377 3.768272 4.419333 4.122382 4.018948 5.810487 5.204025 6.675743 6.431089 4.902283 5.061059 4.795372 5.101642 4.830625 4.987791 0.000000 5.052576 5.197559 3.278478 2.568749 5.896802 6.564295 2.217567 2.244946 1.082766 3.521250 2.670169 2.772982 2.121041 3.993312 4.479484 4.963536 5.581925 4.663253 6.131029 5.617918 6.899160 6.681701 5.057866 5.630805 4.110819 5.381319 3.765432 4.494957 3.104246 0.000000 4.957133 6.618636 2.408593 3.942536 7.127499 3.894340 2.183255 2.721746 2.855832 1.089234 3.488942 4.121381 2.914872 4.939616 3.453784 4.767817 3.453899 5.065698 5.964806 6.445045 7.169423 7.385029 6.817581 7.243263 6.558675 7.407987 6.735368 7.163864 2.395340 3.885860 0.000000 6.277811 7.346864 3.461284 4.039487 8.278522 5.244666 2.157414 3.462405 3.077484 1.094852 2.812859 4.735130 3.333998 5.828163 4.445803 5.813049 4.719212 6.219442 6.895034 7.569972 8.140150 8.443279 7.852218 8.374551 7.306570 8.377331 7.307995 7.861930 3.655418 3.801916 1.771696 0.000000 5.323779 6.445067 4.028514 5.175693 8.464355 5.513023 2.142794 3.096845 3.529576 1.094436 2.737611 4.136573 4.174518 4.992983 5.191873 6.460668 5.196600 6.609724 7.692278 7.949121 8.866015 8.988550 7.940240 8.176404 7.593549 8.067424 7.470830 7.716082 3.145258 4.339742 1.767248 1.769435 0.000000 6.489767 6.452792 4.883330 4.657028 8.791796 7.486814 2.149281 3.507721 3.077290 2.736305 1.094128 4.110843 4.115435 5.377260 6.124492 7.172957 6.783246 7.212134 8.331570 8.388098 9.379463 9.410562 7.999132 8.384497 7.173917 7.988674 6.707681 7.152066 4.326290 3.095691 3.766451 2.571599 3.004788 0.000000 5.490187 4.911501 4.965560 4.716664 7.938184 7.912337 2.188142 2.829279 2.700150 3.491615 1.091203 2.832743 4.095914 4.079322 6.330411 7.079473 7.127638 6.781277 8.323012 7.797496 9.179065 8.950548 6.946248 7.162624 6.107251 6.565709 5.395144 5.656479 3.870214 2.379742 4.345949 3.787394 3.771708 1.764201 0.000000 5.459643 5.286315 5.234619 5.599492 8.808466 7.640947 2.154479 3.070305 3.460951 2.820475 1.094698 3.298205 4.751420 4.341883 6.617622 7.605313 7.073943 7.425491 8.900640 8.588792 9.894420 9.762919 7.922592 8.019488 7.308006 7.496285 6.726514 6.828641 3.830022 3.656379 3.794554 3.235326 2.581507 1.770294 1.771350 0.000000 3.697559 2.790542 4.865028 5.056676 6.569435 7.768388 2.876912 2.200023 2.868337 4.299032 2.803264 1.083823 4.249390 2.056274 6.242576 6.631768 7.004367 5.933311 7.954695 6.752976 8.584122 8.058645 5.426639 5.320450 4.837806 4.566208 3.989444 3.825873 3.117863 2.661735 4.763164 5.016257 4.555075 3.806156 2.217021 3.075167 0.000000 6.796074 8.607328 2.082379 2.462146 5.687324 3.132077 4.771989 4.857030 3.996364 4.465568 6.070839 6.177268 2.578476 6.947932 1.093703 2.155361 2.085004 3.324935 2.702448 4.476577 4.051196 4.782032 5.964264 6.996817 5.659228 7.670103 6.474066 7.439568 4.522600 4.666588 3.794190 4.383409 5.461412 6.097862 6.517641 6.861825 6.753984 0.000000 3.989174 5.829610 2.428247 3.401333 2.663902 4.436435 4.575578 3.528101 3.472562 5.072593 5.898275 4.174577 2.855815 4.378450 2.732070 2.155864 3.548630 1.081367 3.404967 2.147601 3.868889 3.399368 2.638718 3.423122 2.869113 4.210043 3.768978 4.357894 3.057756 3.997317 4.466788 5.683460 5.868279 6.510710 5.951848 6.545471 4.949692 3.639569 0.000000 8.044550 10.049240 4.097830 4.292325 5.247533 3.907520 7.097585 6.841555 6.097354 6.904602 8.436623 7.970917 4.654585 8.487973 2.722266 2.155974 3.197796 3.402597 1.084338 3.865998 2.155982 3.404957 6.063893 7.230946 6.066619 8.245540 7.247668 8.256566 6.367196 6.629427 6.117731 6.915631 7.858197 8.545848 8.749799 9.240666 8.614888 2.546101 4.301143 0.000000 8.792178 10.643128 5.822230 5.775597 4.516264 5.871282 8.758599 8.183922 7.528211 8.861226 10.062133 9.017085 6.216488 9.310879 4.671950 3.390480 5.232525 3.871589 2.149059 3.383755 1.084005 2.146429 5.667065 6.858480 5.902956 8.055955 7.262509 8.235851 7.734079 7.865203 8.100505 9.011252 9.818125 10.304162 10.166121 10.896837 9.636183 4.764849 4.952882 2.481309 0.000000 7.707494 9.261534 6.080973 6.085002 2.579208 6.835424 8.654847 7.728836 7.317869 9.102787 9.881766 8.181539 6.335239 8.216710 5.396036 3.871213 6.116491 3.398347 3.410975 2.143224 2.166329 1.083500 3.847032 4.912275 4.391431 6.171931 5.767966 6.536851 7.340255 7.507289 8.426260 9.482559 10.000547 10.338848 9.778966 10.666419 8.772067 5.843556 4.282713 4.310155 2.493501 0.000000 4.147122 5.202489 6.158784 6.868657 2.575580 7.675118 7.315021 5.857842 6.370158 8.148279 8.295083 5.473264 6.369784 4.774669 6.532007 5.623572 7.073264 4.253283 6.422987 3.769435 6.091870 4.862771 2.141475 1.083724 3.400114 2.166635 3.873926 3.409668 5.530495 6.527894 7.694903 8.978233 8.670295 9.176629 8.004983 8.709499 6.110057 7.455077 3.846880 7.485409 6.977886 4.956669 0.000000 5.828529 6.393804 4.441475 3.651220 2.681472 7.028986 5.801907 4.947278 4.309895 6.769942 6.654355 5.113104 3.887617 5.485713 4.694917 3.826590 5.973435 2.930478 4.466013 2.741493 4.363951 3.581502 2.153924 3.404932 1.083252 3.876556 2.158481 3.406415 5.100025 4.056640 6.527126 7.147491 7.680628 7.136567 6.269415 7.521696 5.351322 5.079074 2.952359 5.370551 5.225885 4.015254 4.287588 0.000000 3.841570 3.344379 6.912884 7.372498 4.519048 9.060059 6.984832 5.551632 6.245348 8.115332 7.555839 4.585418 6.782494 3.714556 7.712553 7.130693 8.386363 5.785732 8.153386 5.628814 8.029150 6.864769 3.383354 2.145704 3.877162 1.083869 3.396350 2.153488 5.596014 6.148232 7.972411 8.987848 8.487425 8.528758 7.036774 7.835419 4.901335 8.563612 5.054477 9.176136 8.983611 7.040456 2.492030 4.960368 0.000000 5.612708 5.006059 5.422674 4.509237 4.570896 8.503988 5.368767 4.571046 4.109240 6.718054 5.698501 4.144973 4.514844 4.592283 6.216056 5.802044 7.465712 4.880646 6.703208 4.985562 6.795732 6.011446 3.384127 3.874932 2.143620 3.396947 1.084530 2.155272 5.160781 3.398748 6.838820 7.146205 7.463212 6.272495 4.968308 6.483659 3.913358 6.580947 4.397813 7.532518 7.686330 6.400568 4.958394 2.477966 4.296200 0.000000 4.677599 3.187826 6.592910 6.393909 5.252957 9.418822 6.029625 4.903876 5.205376 7.424097 6.230796 3.819610 5.987576 3.592903 7.577429 7.200334 8.550934 6.027911 8.264714 6.085308 8.307796 7.307869 3.862154 3.400836 3.402295 2.152653 2.154294 1.083425 5.410890 4.713425 7.565470 8.117217 7.885100 7.084683 5.452875 6.661318 3.600551 8.193890 5.273225 9.194029 9.269543 7.604185 4.307196 4.301823 2.482779 2.485567 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:2.3527,-.2826,2.2915;4.6373,-.9023,.5657;-1.3253,1.8765,.0758;-1.5831,1.6342,-2.1518;-1.7064,-3.1199,.2299;-3.2951,2.7324,2.6038;1.4224,3.0662,-.6998;1.5173,1.7014,-.0532;.6162,1.8989,-1.2802;.7305,4.167,.0812;2.5533,3.5766,-1.5735;2.7152,.8558,-.1651;-.8524,1.7919,-1.1964;3.1563,.012,.7657;-2.7435,1.7126,.254;-3.1734,.2512,.175;-3.035,2.2903,1.5725;-2.2208,-.7554,.2877;-4.5187,-.0604,-.0259;-2.6171,-2.0836,.1475;-4.9036,-1.3969,-.1143;-3.9558,-2.4161,-.039;-.4283,-2.9368,-.2911;.6389,-3.419,.4592;-.2254,-2.3508,-1.5406;1.9328,-3.3101,-.049;1.0734,-2.2408,-2.0327;2.1548,-2.719,-1.292;.9716,1.6138,.8771;.9819,1.5186,-2.2257;-.0294,3.787,.7628;.2572,4.8792,-.6024;1.4737,4.7119,.6715;2.1838,4.3715,-2.2282;2.9867,2.8007,-2.2066;3.3499,3.9956,-.9505;3.3054,.9231,-1.0716;-3.2826,2.296,-.4977;-1.1785,-.5182,.4506;-5.2546,.7303,-.1203;-5.9468,-1.6479,-.2692;-4.2368,-3.4579,-.1379;.4483,-3.8641,1.4287;-1.0678,-1.9802,-2.1119;2.7678,-3.6752,.5376;1.2364,-1.7807,-3.0012;3.1633,-2.6234,-1.6763; 0.1928962 0.1384741 0.1003243 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= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149473574 -2050.97149474 1 2.043993431890e+03 -1.072284088537e+04 3.675682708640e+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. PT1560S Wed Oct 9 12:36:26 2024 -101.57239 -101.57097 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17702 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77521 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47104 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36794 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01196 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07364 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13297 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16364 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22653 0.22810 0.23073 0.23183 0.23580 0.23672 0.23858 0.24144 0.24380 0.24501 0.24727 0.24973 0.25213 0.25422 0.25693 0.25806 0.26146 0.26385 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27740 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29665 0.29844 0.30353 0.30471 0.30792 0.30878 0.31399 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34743 0.35161 0.35517 0.35548 0.35745 0.36013 0.36233 0.36886 0.37084 0.37445 0.37730 0.37995 0.38271 0.38769 0.39419 0.39485 0.39770 0.40257 0.41388 0.41918 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49380 0.49855 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55414 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59293 0.60178 0.60803 0.61103 0.61806 0.62408 0.62947 0.63177 0.63635 0.63869 0.64345 0.64740 0.64995 0.65440 0.66178 0.66484 0.66783 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69300 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72899 0.73495 0.74007 0.74271 0.74537 0.75184 0.75848 0.75988 0.76369 0.76762 0.77396 0.77549 0.78418 0.78952 0.79329 0.79592 0.80357 0.80599 0.80709 0.80992 0.81225 0.82140 0.82804 0.83286 0.83395 0.84117 0.84215 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88662 0.89172 0.90085 0.90231 0.90577 0.91158 0.92067 0.92625 0.93043 0.93325 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96864 0.97099 0.97304 0.98889 0.99016 0.99596 1.00339 1.00978 1.01493 1.01730 1.02243 1.03412 1.03997 1.04540 1.05422 1.05489 1.06337 1.07507 1.07713 1.08443 1.09299 1.09388 1.09960 1.11084 1.11592 1.12404 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19978 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32117 1.32664 1.34014 1.34593 1.35993 1.37036 1.37684 1.38454 1.39676 1.40751 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48050 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52732 1.53093 1.53446 1.54081 1.54740 1.55428 1.56600 1.57065 1.57576 1.58211 1.58571 1.59285 1.59876 1.60766 1.61071 1.61406 1.61935 1.63179 1.63675 1.65360 1.65937 1.66446 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70788 1.71276 1.71973 1.72149 1.72646 1.73595 1.74192 1.75635 1.76296 1.76718 1.77625 1.77867 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83159 1.84723 1.85113 1.86054 1.86628 1.86833 1.89553 1.89936 1.91251 1.91419 1.92335 1.92432 1.92847 1.93391 1.94227 1.94981 1.95375 1.96333 1.97305 1.98084 1.98673 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06905 2.07824 2.08563 2.09271 2.09558 2.10761 2.11249 2.12096 2.12225 2.13322 2.14402 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25203 2.27255 2.27401 2.28886 2.31046 2.31897 2.32621 2.33766 2.34346 2.34617 2.35753 2.37456 2.38875 2.40743 2.41383 2.42359 2.42755 2.45392 2.45844 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60422 2.62188 2.62443 2.62698 2.63312 2.64117 2.65275 2.65863 2.66471 2.67073 2.68479 2.70066 2.71879 2.72278 2.72635 2.72957 2.73399 2.74852 2.74872 2.75808 2.76209 2.77161 2.77518 2.77729 2.78507 2.79844 2.80418 2.81009 2.81888 2.82687 2.83245 2.83846 2.84319 2.85120 2.85572 2.86386 2.86666 2.87990 2.89139 2.89622 2.90081 2.90742 2.91849 2.92861 2.94499 2.94908 2.96027 2.96673 2.97335 2.98436 2.98708 3.00995 3.01613 3.01978 3.04180 3.05085 3.07437 3.08610 3.10483 3.10660 3.10950 3.11730 3.13954 3.14606 3.15809 3.17196 3.17487 3.18395 3.19032 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30804 3.34810 3.36122 3.36578 3.37584 3.38933 3.40977 3.42981 3.46365 3.46992 3.53383 3.54954 3.56148 3.57609 3.60081 3.62200 3.65215 3.65310 3.68870 3.71079 3.71415 3.73425 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08020 4.10740 4.14447 4.16335 4.16962 4.17420 4.19101 4.23208 4.24542 4.31307 4.32647 4.53711 4.56251 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25190 5.43241 5.44445 5.66632 5.87977 5.90169 9.79955 9.82620 23.53829 23.59685 23.63083 23.77098 23.80011 23.86962 23.89489 23.94818 23.95833 23.96663 23.97116 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10288 24.18319 24.18820 24.19785 24.35443 25.96767 25.98953 26.04468 26.15037 26.63600 26.69957 35.88102 49.93534 49.98419 50.02769 215.79833 215.82912 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 0.060429 0.072896 0.149567 -0.228412 -0.024131 -0.319700 0.411752 0.208674 0.019301 -0.500824 -0.501091 -1.716804 -0.580555 0.884314 0.615458 0.970959 -0.518793 0.755331 -0.543098 -1.114761 -0.219960 -0.399422 -0.504306 -0.070644 0.151082 -0.294125 -0.121692 -0.006603 0.196811 0.204349 0.158939 0.165060 0.163788 0.169738 0.152039 0.173419 0.195471 0.255046 0.202660 0.158808 0.169419 0.164783 0.160093 0.176989 0.173603 0.162160 0.161984 -0.00000 2.1398 1.6401 -4.3708 5.1354 -169.1903 -178.3393 -194.9682 12.4219 1.7553 -11.7829 11.6423 2.4933 -14.1356 12.4219 1.7553 -11.7829 -65.4408 49.0647 -26.8689 46.7205 -31.9857 -73.7865 78.4086 -42.6577 -22.6515 17.6918 -7402.1486 -5637.9864 -1883.2281 147.3300 155.1104 124.9241 -243.4048 102.0522 -122.6585 -2174.6518 -1832.7514 -1343.4762 -123.7174 149.1676 141.2235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714947 RMSD=6.072e-09 Dipole=-0.7011291,-0.9175126,-1.6579274 Quadrupole=3.7139255,7.3927859,-11.1067114,9.7369599,-4.254325,7.0235883 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.342844241 -0.2574852794 2.3477926366 0 -4.7510055213 -0.2989827828 0.6802755635 0 1.6949798928 -1.5733597028 0.0976561068 0 1.8316139174 -1.3909398807 -2.1463318628 0 0.8515939051 3.3677906868 0.0176641339 0 3.8750215056 -1.7956590098 2.5878600259 0 -0.6983928061 -3.4310848882 -0.5248586895 0 -1.1069433911 -2.0983784945 0.0640191247 0 -0.2151010805 -2.1348062498 -1.1849051884 0 0.2596038745 -4.2899159728 0.2783157198 0 -1.6919045609 -4.2442707782 -1.3336950788 0 -2.4770249531 -1.5747256456 -0.0415695391 0 1.184804161 -1.6714011591 -1.1591597981 0 -3.0875382119 -0.8160077985 0.866561338 0 3.0345343502 -1.0620886584 0.2170029579 0 3.0935767082 0.4537871185 0.0582213532 0 3.4900404079 -1.4833874341 1.5482221511 0 1.9275973442 1.2043232626 0.1608899509 0 4.3171521901 1.071033392 -0.2048152367 0 1.9850002965 2.5799079998 -0.0519181533 0 4.362786287 2.4545537573 -0.3658069626 0 3.1974071771 3.2165510155 -0.301212076 0 -0.3557994114 2.8542307474 -0.4481098216 0 -1.4896391658 3.1017390569 0.3183687277 0 -0.4403316305 2.1729438348 -1.6624300339 0 -2.7300230579 2.6569448095 -0.1373853773 0 -1.6848305827 1.7266898643 -2.1018694917 0 -2.8317488331 1.9664267098 -1.3442624377 0 -0.5764234914 -1.8335234881 0.9691642681 0 -0.6854270215 -1.9035631202 -2.1323766412 0 0.9205074301 -3.7027143274 0.9145791686 0 0.8753285104 -4.9006556178 -0.3899520311 0 -0.3138867908 -4.9673964888 0.9185641307 0 -1.1560561545 -4.9587317791 -1.9657776331 0 -2.3165223837 -3.6300561878 -1.9843224164 0 -2.3470871763 -4.8109799478 -0.664411016 0 -3.0550305245 -1.8295417565 -0.9222799106 0 3.6809871375 -1.5355893662 -0.5273638349 0 0.9786677483 0.7305842078 0.3717396132 0 5.2209663825 0.4781516079 -0.2908424195 0 5.3092874372 2.9422083331 -0.5692670034 0 3.213732147 4.2888183997 -0.4559629012 0 -1.389487029 3.6291537673 1.2597832617 0 0.4528021828 1.9884320221 -2.2469830283 0 -3.6142836275 2.8387375621 0.4624533998 0 -1.7545302631 1.1915880519 -3.0426211048 0 -3.7956330282 1.6099678152 -1.6872980327 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:-2.3428,-.2575,2.3478;-4.751,-.299,.6803;1.695,-1.5734,.0977;1.8316,-1.3909,-2.1463;.8516,3.3678,.0177;3.875,-1.7957,2.5879;-.6984,-3.4311,-.5249;-1.1069,-2.0984,.064;-.2151,-2.1348,-1.1849;.2596,-4.2899,.2783;-1.6919,-4.2443,-1.3337;-2.477,-1.5747,-.0416;1.1848,-1.6714,-1.1592;-3.0875,-.816,.8666;3.0345,-1.0621,.217;3.0936,.4538,.0582;3.49,-1.4834,1.5482;1.9276,1.2043,.1609;4.3172,1.071,-.2048;1.985,2.5799,-.0519;4.3628,2.4546,-.3658;3.1974,3.2166,-.3012;-.3558,2.8542,-.4481;-1.4896,3.1017,.3184;-.4403,2.1729,-1.6624;-2.73,2.6569,-.1374;-1.6848,1.7267,-2.1019;-2.8317,1.9664,-1.3443;-.5764,-1.8335,.9692;-.6854,-1.9036,-2.1324;.9205,-3.7027,.9146;.8753,-4.9007,-.39;-.3139,-4.9674,.9186;-1.1561,-4.9587,-1.9658;-2.3165,-3.6301,-1.9843;-2.3471,-4.811,-.6644;-3.055,-1.8295,-.9223;3.681,-1.5356,-.5274;.9787,.7306,.3717;5.221,.4782,-.2908;5.3093,2.9422,-.5693;3.2137,4.2888,-.456;-1.3895,3.6292,1.2598;.4528,1.9884,-2.247;-3.6143,2.8387,.4625;-1.7545,1.1916,-3.0426;-3.7956,1.61,-1.6873; 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 CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2952.2534356118 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 -0.0607666048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929433 0.000000 4.806107 6.596530 0.000000 6.237626 7.246583 2.255533 0.000000 5.364379 6.728551 5.013249 5.318725 0.000000 6.409794 8.960316 3.317094 5.172222 6.512160 0.000000 4.585639 5.261757 3.093041 3.632121 6.994391 5.768861 0.000000 3.183074 4.110570 2.850886 3.744495 5.806636 5.592977 1.513208 0.000000 4.531179 5.236752 2.368247 2.380487 5.732590 5.574754 1.532831 1.535097 0.000000 5.226468 6.418359 3.077762 4.093189 7.684976 4.962515 1.516719 2.591565 2.647803 0.000000 5.465486 5.383259 4.544614 4.606198 8.138737 7.236364 1.517417 2.626907 2.579327 2.531610 0.000000 2.731699 2.705470 4.174328 4.798768 5.959168 6.878314 2.615945 1.470539 2.595613 3.868297 3.067975 0.000000 5.171284 6.364031 1.359955 1.213066 5.185499 4.614419 2.654290 2.632600 1.474836 3.127131 3.863363 3.829797 0.000000 1.749446 1.751896 4.902783 5.797079 5.808748 7.238772 3.805613 2.492249 3.768108 4.859777 4.306032 1.331571 4.805013 0.000000 5.839850 7.836554 1.438766 2.672174 4.942550 2.620211 4.482995 4.271901 3.698135 4.257096 5.905097 5.541385 2.384657 6.161352 0.000000 5.941609 7.905130 2.463118 3.139367 3.676894 3.474153 5.459968 4.915074 4.381042 5.530150 6.849088 5.929285 3.105134 6.361759 1.525312 0.000000 6.013709 8.370841 2.309649 4.050760 5.730440 1.151769 5.063019 4.869634 4.649990 4.463741 6.540679 6.175893 3.560812 6.646397 1.468715 2.475870 0.000000 5.015586 6.865379 2.788123 3.473885 2.420514 4.322330 5.371507 4.486163 4.189523 5.743053 6.709825 5.211986 3.250241 5.452641 2.522911 1.390451 3.404366 0.000000 7.255089 9.213675 3.736321 4.001087 4.163494 4.026467 6.747384 6.287945 5.637314 6.740689 8.101580 7.292978 4.271221 7.716101 2.524529 1.395463 3.206606 2.421049 0.000000 5.704354 7.361922 4.166067 4.491963 1.382104 5.448504 6.599720 5.608914 5.324719 7.090876 7.856971 6.096783 4.465415 6.173046 3.799734 2.400305 4.619087 1.393132 2.781908 0.000000 7.725559 9.577967 4.853460 4.936084 3.648222 5.198689 7.764121 7.129648 6.533774 7.920787 9.081318 7.945014 5.268063 8.229377 3.804037 2.407023 4.464591 2.787585 1.393603 2.401688 0.000000 7.055533 8.746403 5.035834 5.147701 2.372213 5.824787 7.708329 6.849037 6.408054 8.081682 8.979713 7.431213 5.355252 7.558159 4.312984 2.787981 5.059196 2.423843 2.422058 1.391902 1.393887 0.000000 4.631220 5.525744 4.909900 5.068551 1.392296 6.981292 6.295113 5.035358 5.045112 7.207305 7.277236 4.927528 4.833259 4.760400 5.222480 4.232812 6.131130 2.882183 5.007540 2.389888 4.736197 3.574651 0.000000 4.016330 4.725716 5.661012 6.106524 2.375411 7.610170 6.634372 5.220380 5.595148 7.595921 7.532203 4.793100 5.667328 4.266443 6.149462 5.299547 6.879908 3.911840 6.173841 3.533064 5.927717 4.729214 1.390806 0.000000 5.060477 5.493687 4.657494 4.254076 2.432991 7.241343 5.724142 4.655018 4.339985 6.784170 6.546384 4.562931 4.203967 4.726239 5.106114 4.290064 6.254988 3.141625 5.096322 2.939660 4.983019 4.021837 1.394945 2.426370 0.000000 3.849665 3.672934 6.126285 6.421041 3.654767 8.418982 6.429756 5.028723 5.512078 7.574269 7.080651 4.240309 5.924903 3.632785 6.869274 6.229485 7.659818 4.887996 7.223735 4.716427 7.099372 5.956041 2.402584 1.394312 2.793332 0.000000 4.916241 4.609242 5.210697 4.699678 3.690404 8.081612 5.482943 4.433529 4.232267 6.756157 6.020175 3.971367 4.546485 4.152648 5.952047 5.396244 7.099793 4.294483 6.328704 4.289282 6.333827 5.412790 2.402622 2.790414 1.393208 2.411846 0.000000 4.337751 3.593658 5.924567 5.801912 4.169614 8.636877 5.861379 4.634744 4.867479 7.164569 6.314437 3.789802 5.422246 3.563020 6.784006 6.274115 7.760973 5.049521 7.294303 5.024698 7.277155 6.245117 2.778779 2.419615 2.421313 1.394172 1.395301 0.000000 2.739481 4.457063 2.446729 3.962429 5.477066 4.736768 2.190704 1.082075 2.204845 2.685159 3.515560 2.168143 2.767304 2.711377 3.768272 4.419333 4.122382 4.018948 5.810487 5.204025 6.675743 6.431089 4.902283 5.061059 4.795372 5.101642 4.830625 4.987791 0.000000 5.052576 5.197559 3.278478 2.568749 5.896802 6.564295 2.217567 2.244946 1.082766 3.521250 2.670169 2.772982 2.121041 3.993312 4.479484 4.963536 5.581925 4.663253 6.131029 5.617918 6.899160 6.681701 5.057866 5.630805 4.110819 5.381319 3.765432 4.494957 3.104246 0.000000 4.957133 6.618636 2.408593 3.942536 7.127499 3.894340 2.183255 2.721746 2.855832 1.089234 3.488942 4.121381 2.914872 4.939616 3.453784 4.767817 3.453899 5.065698 5.964806 6.445045 7.169423 7.385029 6.817581 7.243263 6.558675 7.407987 6.735368 7.163864 2.395340 3.885860 0.000000 6.277811 7.346864 3.461284 4.039487 8.278522 5.244666 2.157414 3.462405 3.077484 1.094852 2.812859 4.735130 3.333998 5.828163 4.445803 5.813049 4.719212 6.219442 6.895034 7.569972 8.140150 8.443279 7.852218 8.374551 7.306570 8.377331 7.307995 7.861930 3.655418 3.801916 1.771696 0.000000 5.323779 6.445067 4.028514 5.175693 8.464355 5.513023 2.142794 3.096845 3.529576 1.094436 2.737611 4.136573 4.174518 4.992983 5.191873 6.460668 5.196600 6.609724 7.692278 7.949121 8.866015 8.988550 7.940240 8.176404 7.593549 8.067424 7.470830 7.716082 3.145258 4.339742 1.767248 1.769435 0.000000 6.489767 6.452792 4.883330 4.657028 8.791796 7.486814 2.149281 3.507721 3.077290 2.736305 1.094128 4.110843 4.115435 5.377260 6.124492 7.172957 6.783246 7.212134 8.331570 8.388098 9.379463 9.410562 7.999132 8.384497 7.173917 7.988674 6.707681 7.152066 4.326290 3.095691 3.766451 2.571599 3.004788 0.000000 5.490187 4.911501 4.965560 4.716664 7.938184 7.912337 2.188142 2.829279 2.700150 3.491615 1.091203 2.832743 4.095914 4.079322 6.330411 7.079473 7.127638 6.781277 8.323012 7.797496 9.179065 8.950548 6.946248 7.162624 6.107251 6.565709 5.395144 5.656479 3.870214 2.379742 4.345949 3.787394 3.771708 1.764201 0.000000 5.459643 5.286315 5.234619 5.599492 8.808466 7.640947 2.154479 3.070305 3.460951 2.820475 1.094698 3.298205 4.751420 4.341883 6.617622 7.605313 7.073943 7.425491 8.900640 8.588792 9.894420 9.762919 7.922592 8.019488 7.308006 7.496285 6.726514 6.828641 3.830022 3.656379 3.794554 3.235326 2.581507 1.770294 1.771350 0.000000 3.697559 2.790542 4.865028 5.056676 6.569435 7.768388 2.876912 2.200023 2.868337 4.299032 2.803264 1.083823 4.249390 2.056274 6.242576 6.631768 7.004367 5.933311 7.954695 6.752976 8.584122 8.058645 5.426639 5.320450 4.837806 4.566208 3.989444 3.825873 3.117863 2.661735 4.763164 5.016257 4.555075 3.806156 2.217021 3.075167 0.000000 6.796074 8.607328 2.082379 2.462146 5.687324 3.132077 4.771989 4.857030 3.996364 4.465568 6.070839 6.177268 2.578476 6.947932 1.093703 2.155361 2.085004 3.324935 2.702448 4.476577 4.051196 4.782032 5.964264 6.996817 5.659228 7.670103 6.474066 7.439568 4.522600 4.666588 3.794190 4.383409 5.461412 6.097862 6.517641 6.861825 6.753984 0.000000 3.989174 5.829610 2.428247 3.401333 2.663902 4.436435 4.575578 3.528101 3.472562 5.072593 5.898275 4.174577 2.855815 4.378450 2.732070 2.155864 3.548630 1.081367 3.404967 2.147601 3.868889 3.399368 2.638718 3.423122 2.869113 4.210043 3.768978 4.357894 3.057756 3.997317 4.466788 5.683460 5.868279 6.510710 5.951848 6.545471 4.949692 3.639569 0.000000 8.044550 10.049240 4.097830 4.292325 5.247533 3.907520 7.097585 6.841555 6.097354 6.904602 8.436623 7.970917 4.654585 8.487973 2.722266 2.155974 3.197796 3.402597 1.084338 3.865998 2.155982 3.404957 6.063893 7.230946 6.066619 8.245540 7.247668 8.256566 6.367196 6.629427 6.117731 6.915631 7.858197 8.545848 8.749799 9.240666 8.614888 2.546101 4.301143 0.000000 8.792178 10.643128 5.822230 5.775597 4.516264 5.871282 8.758599 8.183922 7.528211 8.861226 10.062133 9.017085 6.216488 9.310879 4.671950 3.390480 5.232525 3.871589 2.149059 3.383755 1.084005 2.146429 5.667065 6.858480 5.902956 8.055955 7.262509 8.235851 7.734079 7.865203 8.100505 9.011252 9.818125 10.304162 10.166121 10.896837 9.636183 4.764849 4.952882 2.481309 0.000000 7.707494 9.261534 6.080973 6.085002 2.579208 6.835424 8.654847 7.728836 7.317869 9.102787 9.881766 8.181539 6.335239 8.216710 5.396036 3.871213 6.116491 3.398347 3.410975 2.143224 2.166329 1.083500 3.847032 4.912275 4.391431 6.171931 5.767966 6.536851 7.340255 7.507289 8.426260 9.482559 10.000547 10.338848 9.778966 10.666419 8.772067 5.843556 4.282713 4.310155 2.493501 0.000000 4.147122 5.202489 6.158784 6.868657 2.575580 7.675118 7.315021 5.857842 6.370158 8.148279 8.295083 5.473264 6.369784 4.774669 6.532007 5.623572 7.073264 4.253283 6.422987 3.769435 6.091870 4.862771 2.141475 1.083724 3.400114 2.166635 3.873926 3.409668 5.530495 6.527894 7.694903 8.978233 8.670295 9.176629 8.004983 8.709499 6.110057 7.455077 3.846880 7.485409 6.977886 4.956669 0.000000 5.828529 6.393804 4.441475 3.651220 2.681472 7.028986 5.801907 4.947278 4.309895 6.769942 6.654355 5.113104 3.887617 5.485713 4.694917 3.826590 5.973435 2.930478 4.466013 2.741493 4.363951 3.581502 2.153924 3.404932 1.083252 3.876556 2.158481 3.406415 5.100025 4.056640 6.527126 7.147491 7.680628 7.136567 6.269415 7.521696 5.351322 5.079074 2.952359 5.370551 5.225885 4.015254 4.287588 0.000000 3.841570 3.344379 6.912884 7.372498 4.519048 9.060059 6.984832 5.551632 6.245348 8.115332 7.555839 4.585418 6.782494 3.714556 7.712553 7.130693 8.386363 5.785732 8.153386 5.628814 8.029150 6.864769 3.383354 2.145704 3.877162 1.083869 3.396350 2.153488 5.596014 6.148232 7.972411 8.987848 8.487425 8.528758 7.036774 7.835419 4.901335 8.563612 5.054477 9.176136 8.983611 7.040456 2.492030 4.960368 0.000000 5.612708 5.006059 5.422674 4.509237 4.570896 8.503988 5.368767 4.571046 4.109240 6.718054 5.698501 4.144973 4.514844 4.592283 6.216056 5.802044 7.465712 4.880646 6.703208 4.985562 6.795732 6.011446 3.384127 3.874932 2.143620 3.396947 1.084530 2.155272 5.160781 3.398748 6.838820 7.146205 7.463212 6.272495 4.968308 6.483659 3.913358 6.580947 4.397813 7.532518 7.686330 6.400568 4.958394 2.477966 4.296200 0.000000 4.677599 3.187826 6.592910 6.393909 5.252957 9.418822 6.029625 4.903876 5.205376 7.424097 6.230796 3.819610 5.987576 3.592903 7.577429 7.200334 8.550934 6.027911 8.264714 6.085308 8.307796 7.307869 3.862154 3.400836 3.402295 2.152653 2.154294 1.083425 5.410890 4.713425 7.565470 8.117217 7.885100 7.084683 5.452875 6.661318 3.600551 8.193890 5.273225 9.194029 9.269543 7.604185 4.307196 4.301823 2.482779 2.485567 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:2.3527,-.2826,2.2915;4.6373,-.9023,.5657;-1.3253,1.8765,.0758;-1.5831,1.6342,-2.1518;-1.7064,-3.1199,.2299;-3.2951,2.7324,2.6038;1.4224,3.0662,-.6998;1.5173,1.7014,-.0532;.6162,1.8989,-1.2802;.7305,4.167,.0812;2.5533,3.5766,-1.5735;2.7152,.8558,-.1651;-.8524,1.7919,-1.1964;3.1563,.012,.7657;-2.7435,1.7126,.254;-3.1734,.2512,.175;-3.035,2.2903,1.5725;-2.2208,-.7554,.2877;-4.5187,-.0604,-.0259;-2.6171,-2.0836,.1475;-4.9036,-1.3969,-.1143;-3.9558,-2.4161,-.039;-.4283,-2.9368,-.2911;.6389,-3.419,.4592;-.2254,-2.3508,-1.5406;1.9328,-3.3101,-.049;1.0734,-2.2408,-2.0327;2.1548,-2.719,-1.292;.9716,1.6138,.8771;.9819,1.5186,-2.2257;-.0294,3.787,.7628;.2572,4.8792,-.6024;1.4737,4.7119,.6715;2.1838,4.3715,-2.2282;2.9867,2.8007,-2.2066;3.3499,3.9956,-.9505;3.3054,.9231,-1.0716;-3.2826,2.296,-.4977;-1.1785,-.5182,.4506;-5.2546,.7303,-.1203;-5.9468,-1.6479,-.2692;-4.2368,-3.4579,-.1379;.4483,-3.8641,1.4287;-1.0678,-1.9802,-2.1119;2.7678,-3.6752,.5376;1.2364,-1.7807,-3.0012;3.1633,-2.6234,-1.6763; 0.1928962 0.1384741 0.1003243 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= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149473574 -2050.97149473547 0.000000000275 -2050.97149474 2 2.043993431864e+03 -1.072284088546e+04 3.675682708749e+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 4.5153 274.59 0.0332 0.000 108 109 0.66989 108 110 -0.12362 -2050.80556012 2 Singlet-A 4.7667 260.11 0.0583 0.000 108 109 0.14527 108 110 0.67619 3 Singlet-A 4.9217 251.91 0.0293 0.000 107 109 0.50531 107 110 0.16951 108 111 0.40477 4 Singlet-A 4.9691 249.51 0.2383 0.000 107 109 -0.37491 107 110 -0.10702 108 111 0.55380 5 Singlet-A 5.0531 245.36 0.0236 0.000 104 111 -0.12160 105 109 -0.10794 106 111 -0.12909 106 114 0.11403 106 115 0.11455 108 112 0.54454 108 113 -0.26235 6 Singlet-A 5.1705 239.79 0.0521 0.000 107 109 -0.12900 107 110 0.52748 107 113 0.32922 108 112 -0.12481 108 113 -0.16349 7 Singlet-A 5.1884 238.96 0.0031 0.000 107 109 0.23503 107 110 -0.31723 107 112 0.27645 107 113 0.38303 108 113 -0.28915 8 Singlet-A 5.3089 233.54 0.0039 0.000 105 109 0.28114 105 111 0.11629 106 109 0.15523 107 112 0.10815 107 113 0.23424 108 112 0.34552 108 113 0.35709 108 114 -0.13996 9 Singlet-A 5.3393 232.21 0.0050 0.000 105 109 -0.38620 106 109 -0.20137 107 111 -0.13267 107 112 0.11722 107 113 0.17340 108 113 0.38812 108 114 0.19145 10 Singlet-A 5.4035 229.45 0.0232 0.000 104 110 0.10836 105 109 0.31876 106 109 -0.32244 106 110 -0.18542 107 111 -0.15285 107 112 -0.13171 108 114 0.39210 PT69906.300S Wed Oct 9 17:41:52 2024 -101.57239 -101.57097 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17702 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77521 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47104 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36794 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01196 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07364 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13297 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16364 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22653 0.22810 0.23073 0.23183 0.23580 0.23672 0.23858 0.24144 0.24380 0.24501 0.24727 0.24973 0.25213 0.25422 0.25693 0.25806 0.26146 0.26385 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27740 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29665 0.29844 0.30353 0.30471 0.30792 0.30878 0.31399 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34743 0.35161 0.35517 0.35548 0.35745 0.36013 0.36233 0.36886 0.37084 0.37445 0.37730 0.37995 0.38271 0.38769 0.39419 0.39485 0.39770 0.40257 0.41388 0.41918 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49380 0.49855 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55414 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59293 0.60178 0.60803 0.61103 0.61806 0.62408 0.62947 0.63177 0.63635 0.63869 0.64345 0.64740 0.64995 0.65440 0.66178 0.66484 0.66783 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69300 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72899 0.73495 0.74007 0.74271 0.74537 0.75184 0.75848 0.75988 0.76369 0.76762 0.77396 0.77549 0.78418 0.78952 0.79329 0.79592 0.80357 0.80599 0.80709 0.80992 0.81225 0.82140 0.82804 0.83286 0.83395 0.84117 0.84215 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88662 0.89172 0.90085 0.90231 0.90577 0.91158 0.92067 0.92625 0.93043 0.93325 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96864 0.97099 0.97304 0.98889 0.99016 0.99596 1.00339 1.00978 1.01493 1.01730 1.02243 1.03412 1.03997 1.04540 1.05422 1.05489 1.06337 1.07507 1.07713 1.08443 1.09299 1.09388 1.09960 1.11084 1.11592 1.12404 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19978 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32117 1.32664 1.34014 1.34593 1.35993 1.37036 1.37684 1.38454 1.39676 1.40751 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48050 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52732 1.53093 1.53446 1.54081 1.54740 1.55428 1.56600 1.57065 1.57576 1.58211 1.58571 1.59285 1.59876 1.60766 1.61071 1.61406 1.61935 1.63179 1.63675 1.65360 1.65937 1.66446 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70788 1.71276 1.71973 1.72149 1.72646 1.73595 1.74192 1.75635 1.76296 1.76718 1.77625 1.77867 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83159 1.84723 1.85113 1.86054 1.86628 1.86833 1.89553 1.89936 1.91251 1.91419 1.92335 1.92432 1.92847 1.93391 1.94227 1.94981 1.95375 1.96333 1.97305 1.98084 1.98673 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06905 2.07824 2.08563 2.09271 2.09558 2.10761 2.11249 2.12096 2.12225 2.13322 2.14402 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25203 2.27255 2.27401 2.28886 2.31046 2.31897 2.32621 2.33766 2.34346 2.34617 2.35753 2.37456 2.38875 2.40743 2.41383 2.42359 2.42755 2.45392 2.45844 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60422 2.62188 2.62443 2.62698 2.63312 2.64117 2.65275 2.65863 2.66471 2.67073 2.68479 2.70066 2.71879 2.72278 2.72635 2.72957 2.73399 2.74852 2.74872 2.75808 2.76209 2.77161 2.77518 2.77729 2.78507 2.79844 2.80418 2.81009 2.81888 2.82687 2.83245 2.83846 2.84319 2.85120 2.85572 2.86386 2.86666 2.87990 2.89139 2.89622 2.90081 2.90742 2.91849 2.92861 2.94499 2.94908 2.96027 2.96673 2.97335 2.98436 2.98708 3.00995 3.01613 3.01978 3.04180 3.05085 3.07437 3.08610 3.10483 3.10660 3.10950 3.11730 3.13954 3.14606 3.15809 3.17196 3.17487 3.18395 3.19032 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30804 3.34810 3.36122 3.36578 3.37584 3.38933 3.40977 3.42981 3.46365 3.46992 3.53383 3.54954 3.56148 3.57609 3.60081 3.62200 3.65215 3.65310 3.68870 3.71079 3.71415 3.73425 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08020 4.10740 4.14447 4.16335 4.16962 4.17420 4.19101 4.23208 4.24542 4.31307 4.32647 4.53711 4.56251 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25190 5.43241 5.44445 5.66632 5.87977 5.90169 9.79955 9.82620 23.53829 23.59685 23.63083 23.77098 23.80011 23.86962 23.89489 23.94818 23.95833 23.96663 23.97116 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10288 24.18319 24.18820 24.19785 24.35443 25.96767 25.98953 26.04468 26.15037 26.63600 26.69957 35.88102 49.93534 49.98419 50.02769 215.79833 215.82912 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 0.060429 0.072896 0.149567 -0.228412 -0.024131 -0.319700 0.411752 0.208674 0.019301 -0.500824 -0.501091 -1.716804 -0.580555 0.884314 0.615458 0.970959 -0.518793 0.755331 -0.543098 -1.114761 -0.219960 -0.399422 -0.504306 -0.070644 0.151082 -0.294125 -0.121692 -0.006603 0.196811 0.204349 0.158939 0.165060 0.163788 0.169738 0.152039 0.173419 0.195471 0.255046 0.202660 0.158808 0.169419 0.164783 0.160093 0.176989 0.173603 0.162160 0.161984 -0.00000 2.1398 1.6401 -4.3708 5.1354 -169.1903 -178.3393 -194.9682 12.4219 1.7553 -11.7829 11.6423 2.4933 -14.1356 12.4219 1.7553 -11.7829 -65.4408 49.0647 -26.8689 46.7205 -31.9857 -73.7865 78.4086 -42.6577 -22.6515 17.6918 -7402.1486 -5637.9864 -1883.2281 147.3300 155.1104 124.9241 -243.4048 102.0522 -122.6585 -2174.6518 -1832.7514 -1343.4762 -123.7174 149.1676 141.2235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714947 RMSD=3.253e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.342844241 -0.2574852794 2.3477926366 0 -4.7510055213 -0.2989827828 0.6802755635 0 1.6949798928 -1.5733597028 0.0976561068 0 1.8316139174 -1.3909398807 -2.1463318628 0 0.8515939051 3.3677906868 0.0176641339 0 3.8750215056 -1.7956590098 2.5878600259 0 -0.6983928061 -3.4310848882 -0.5248586895 0 -1.1069433911 -2.0983784945 0.0640191247 0 -0.2151010805 -2.1348062498 -1.1849051884 0 0.2596038745 -4.2899159728 0.2783157198 0 -1.6919045609 -4.2442707782 -1.3336950788 0 -2.4770249531 -1.5747256456 -0.0415695391 0 1.184804161 -1.6714011591 -1.1591597981 0 -3.0875382119 -0.8160077985 0.866561338 0 3.0345343502 -1.0620886584 0.2170029579 0 3.0935767082 0.4537871185 0.0582213532 0 3.4900404079 -1.4833874341 1.5482221511 0 1.9275973442 1.2043232626 0.1608899509 0 4.3171521901 1.071033392 -0.2048152367 0 1.9850002965 2.5799079998 -0.0519181533 0 4.362786287 2.4545537573 -0.3658069626 0 3.1974071771 3.2165510155 -0.301212076 0 -0.3557994114 2.8542307474 -0.4481098216 0 -1.4896391658 3.1017390569 0.3183687277 0 -0.4403316305 2.1729438348 -1.6624300339 0 -2.7300230579 2.6569448095 -0.1373853773 0 -1.6848305827 1.7266898643 -2.1018694917 0 -2.8317488331 1.9664267098 -1.3442624377 0 -0.5764234914 -1.8335234881 0.9691642681 0 -0.6854270215 -1.9035631202 -2.1323766412 0 0.9205074301 -3.7027143274 0.9145791686 0 0.8753285104 -4.9006556178 -0.3899520311 0 -0.3138867908 -4.9673964888 0.9185641307 0 -1.1560561545 -4.9587317791 -1.9657776331 0 -2.3165223837 -3.6300561878 -1.9843224164 0 -2.3470871763 -4.8109799478 -0.664411016 0 -3.0550305245 -1.8295417565 -0.9222799106 0 3.6809871375 -1.5355893662 -0.5273638349 0 0.9786677483 0.7305842078 0.3717396132 0 5.2209663825 0.4781516079 -0.2908424195 0 5.3092874372 2.9422083331 -0.5692670034 0 3.213732147 4.2888183997 -0.4559629012 0 -1.389487029 3.6291537673 1.2597832617 0 0.4528021828 1.9884320221 -2.2469830283 0 -3.6142836275 2.8387375621 0.4624533998 0 -1.7545302631 1.1915880519 -3.0426211048 0 -3.7956330282 1.6099678152 -1.6872980327 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:-2.3428,-.2575,2.3478;-4.751,-.299,.6803;1.695,-1.5734,.0977;1.8316,-1.3909,-2.1463;.8516,3.3678,.0177;3.875,-1.7957,2.5879;-.6984,-3.4311,-.5249;-1.1069,-2.0984,.064;-.2151,-2.1348,-1.1849;.2596,-4.2899,.2783;-1.6919,-4.2443,-1.3337;-2.477,-1.5747,-.0416;1.1848,-1.6714,-1.1592;-3.0875,-.816,.8666;3.0345,-1.0621,.217;3.0936,.4538,.0582;3.49,-1.4834,1.5482;1.9276,1.2043,.1609;4.3172,1.071,-.2048;1.985,2.5799,-.0519;4.3628,2.4546,-.3658;3.1974,3.2166,-.3012;-.3558,2.8542,-.4481;-1.4896,3.1017,.3184;-.4403,2.1729,-1.6624;-2.73,2.6569,-.1374;-1.6848,1.7267,-2.1019;-2.8317,1.9664,-1.3443;-.5764,-1.8335,.9692;-.6854,-1.9036,-2.1324;.9205,-3.7027,.9146;.8753,-4.9007,-.39;-.3139,-4.9674,.9186;-1.1561,-4.9587,-1.9658;-2.3165,-3.6301,-1.9843;-2.3471,-4.811,-.6644;-3.055,-1.8295,-.9223;3.681,-1.5356,-.5274;.9787,.7306,.3717;5.221,.4782,-.2908;5.3093,2.9422,-.5693;3.2137,4.2888,-.456;-1.3895,3.6292,1.2598;.4528,1.9884,-2.247;-3.6143,2.8387,.4625;-1.7545,1.1916,-3.0426;-3.7956,1.61,-1.6873; 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 CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 2952.2534356118 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 -0.0607666048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929433 0.000000 4.806107 6.596530 0.000000 6.237626 7.246583 2.255533 0.000000 5.364379 6.728551 5.013249 5.318725 0.000000 6.409794 8.960316 3.317094 5.172222 6.512160 0.000000 4.585639 5.261757 3.093041 3.632121 6.994391 5.768861 0.000000 3.183074 4.110570 2.850886 3.744495 5.806636 5.592977 1.513208 0.000000 4.531179 5.236752 2.368247 2.380487 5.732590 5.574754 1.532831 1.535097 0.000000 5.226468 6.418359 3.077762 4.093189 7.684976 4.962515 1.516719 2.591565 2.647803 0.000000 5.465486 5.383259 4.544614 4.606198 8.138737 7.236364 1.517417 2.626907 2.579327 2.531610 0.000000 2.731699 2.705470 4.174328 4.798768 5.959168 6.878314 2.615945 1.470539 2.595613 3.868297 3.067975 0.000000 5.171284 6.364031 1.359955 1.213066 5.185499 4.614419 2.654290 2.632600 1.474836 3.127131 3.863363 3.829797 0.000000 1.749446 1.751896 4.902783 5.797079 5.808748 7.238772 3.805613 2.492249 3.768108 4.859777 4.306032 1.331571 4.805013 0.000000 5.839850 7.836554 1.438766 2.672174 4.942550 2.620211 4.482995 4.271901 3.698135 4.257096 5.905097 5.541385 2.384657 6.161352 0.000000 5.941609 7.905130 2.463118 3.139367 3.676894 3.474153 5.459968 4.915074 4.381042 5.530150 6.849088 5.929285 3.105134 6.361759 1.525312 0.000000 6.013709 8.370841 2.309649 4.050760 5.730440 1.151769 5.063019 4.869634 4.649990 4.463741 6.540679 6.175893 3.560812 6.646397 1.468715 2.475870 0.000000 5.015586 6.865379 2.788123 3.473885 2.420514 4.322330 5.371507 4.486163 4.189523 5.743053 6.709825 5.211986 3.250241 5.452641 2.522911 1.390451 3.404366 0.000000 7.255089 9.213675 3.736321 4.001087 4.163494 4.026467 6.747384 6.287945 5.637314 6.740689 8.101580 7.292978 4.271221 7.716101 2.524529 1.395463 3.206606 2.421049 0.000000 5.704354 7.361922 4.166067 4.491963 1.382104 5.448504 6.599720 5.608914 5.324719 7.090876 7.856971 6.096783 4.465415 6.173046 3.799734 2.400305 4.619087 1.393132 2.781908 0.000000 7.725559 9.577967 4.853460 4.936084 3.648222 5.198689 7.764121 7.129648 6.533774 7.920787 9.081318 7.945014 5.268063 8.229377 3.804037 2.407023 4.464591 2.787585 1.393603 2.401688 0.000000 7.055533 8.746403 5.035834 5.147701 2.372213 5.824787 7.708329 6.849037 6.408054 8.081682 8.979713 7.431213 5.355252 7.558159 4.312984 2.787981 5.059196 2.423843 2.422058 1.391902 1.393887 0.000000 4.631220 5.525744 4.909900 5.068551 1.392296 6.981292 6.295113 5.035358 5.045112 7.207305 7.277236 4.927528 4.833259 4.760400 5.222480 4.232812 6.131130 2.882183 5.007540 2.389888 4.736197 3.574651 0.000000 4.016330 4.725716 5.661012 6.106524 2.375411 7.610170 6.634372 5.220380 5.595148 7.595921 7.532203 4.793100 5.667328 4.266443 6.149462 5.299547 6.879908 3.911840 6.173841 3.533064 5.927717 4.729214 1.390806 0.000000 5.060477 5.493687 4.657494 4.254076 2.432991 7.241343 5.724142 4.655018 4.339985 6.784170 6.546384 4.562931 4.203967 4.726239 5.106114 4.290064 6.254988 3.141625 5.096322 2.939660 4.983019 4.021837 1.394945 2.426370 0.000000 3.849665 3.672934 6.126285 6.421041 3.654767 8.418982 6.429756 5.028723 5.512078 7.574269 7.080651 4.240309 5.924903 3.632785 6.869274 6.229485 7.659818 4.887996 7.223735 4.716427 7.099372 5.956041 2.402584 1.394312 2.793332 0.000000 4.916241 4.609242 5.210697 4.699678 3.690404 8.081612 5.482943 4.433529 4.232267 6.756157 6.020175 3.971367 4.546485 4.152648 5.952047 5.396244 7.099793 4.294483 6.328704 4.289282 6.333827 5.412790 2.402622 2.790414 1.393208 2.411846 0.000000 4.337751 3.593658 5.924567 5.801912 4.169614 8.636877 5.861379 4.634744 4.867479 7.164569 6.314437 3.789802 5.422246 3.563020 6.784006 6.274115 7.760973 5.049521 7.294303 5.024698 7.277155 6.245117 2.778779 2.419615 2.421313 1.394172 1.395301 0.000000 2.739481 4.457063 2.446729 3.962429 5.477066 4.736768 2.190704 1.082075 2.204845 2.685159 3.515560 2.168143 2.767304 2.711377 3.768272 4.419333 4.122382 4.018948 5.810487 5.204025 6.675743 6.431089 4.902283 5.061059 4.795372 5.101642 4.830625 4.987791 0.000000 5.052576 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6.085308 8.307796 7.307869 3.862154 3.400836 3.402295 2.152653 2.154294 1.083425 5.410890 4.713425 7.565470 8.117217 7.885100 7.084683 5.452875 6.661318 3.600551 8.193890 5.273225 9.194029 9.269543 7.604185 4.307196 4.301823 2.482779 2.485567 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:2.3527,-.2826,2.2915;4.6373,-.9023,.5657;-1.3253,1.8765,.0758;-1.5831,1.6342,-2.1518;-1.7064,-3.1199,.2299;-3.2951,2.7324,2.6038;1.4224,3.0662,-.6998;1.5173,1.7014,-.0532;.6162,1.8989,-1.2802;.7305,4.167,.0812;2.5533,3.5766,-1.5735;2.7152,.8558,-.1651;-.8524,1.7919,-1.1964;3.1563,.012,.7657;-2.7435,1.7126,.254;-3.1734,.2512,.175;-3.035,2.2903,1.5725;-2.2208,-.7554,.2877;-4.5187,-.0604,-.0259;-2.6171,-2.0836,.1475;-4.9036,-1.3969,-.1143;-3.9558,-2.4161,-.039;-.4283,-2.9368,-.2911;.6389,-3.419,.4592;-.2254,-2.3508,-1.5406;1.9328,-3.3101,-.049;1.0734,-2.2408,-2.0327;2.1548,-2.719,-1.292;.9716,1.6138,.8771;.9819,1.5186,-2.2257;-.0294,3.787,.7628;.2572,4.8792,-.6024;1.4737,4.7119,.6715;2.1838,4.3715,-2.2282;2.9867,2.8007,-2.2066;3.3499,3.9956,-.9505;3.3054,.9231,-1.0716;-3.2826,2.296,-.4977;-1.1785,-.5182,.4506;-5.2546,.7303,-.1203;-5.9468,-1.6479,-.2692;-4.2368,-3.4579,-.1379;.4483,-3.8641,1.4287;-1.0678,-1.9802,-2.1119;2.7678,-3.6752,.5376;1.2364,-1.7807,-3.0012;3.1633,-2.6234,-1.6763; 0.1928962 0.1384741 0.1003243 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= 1.00D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.55D-07 NBFU= 1274 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= 1433 1433 1433 1433 1433 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97682923401 -2051.05997754056 -0.083148306553 -2051.05966021457 0.000317325994 -2051.06051083126 -0.000850616697 -2051.06055454637 -0.000043715109 -2051.06055943502 -0.000004888649 -2051.06056044057 -0.000001005548 -2051.06056052330 -0.000000082735 -2051.06056053986 -0.000000016560 -2051.06056054012 -0.000000000257 -2051.06056053994 0.000000000179 -2051.06056054053 -0.000000000584 -2051.06056054 12 2.043613889720e+03 -1.072297729197e+04 3.676109591597e+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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0.27951 0.28039 0.28399 0.28661 0.28904 0.29249 0.29670 0.30041 0.30275 0.30428 0.30658 0.30800 0.30897 0.31737 0.32165 0.32283 0.32385 0.32680 0.32984 0.33282 0.33424 0.33880 0.33972 0.34285 0.34340 0.34550 0.34784 0.35142 0.35408 0.35767 0.35925 0.36378 0.36741 0.36921 0.36970 0.37264 0.37720 0.38068 0.38610 0.38852 0.39064 0.39267 0.39668 0.39849 0.40036 0.40447 0.40834 0.41231 0.41636 0.41867 0.42044 0.42221 0.42538 0.43052 0.43337 0.43639 0.43903 0.44349 0.44535 0.44755 0.45191 0.45777 0.45972 0.46199 0.46907 0.47265 0.47384 0.47880 0.47962 0.48507 0.48653 0.49044 0.49316 0.50057 0.50119 0.50553 0.50821 0.50884 0.51135 0.51469 0.51730 0.52308 0.52544 0.52986 0.53404 0.53953 0.54064 0.54416 0.54867 0.55052 0.55316 0.55849 0.56053 0.56229 0.56604 0.56761 0.57017 0.57470 0.57663 0.57990 0.58157 0.58281 0.58667 0.58820 0.59133 0.59294 0.59593 0.59631 0.60263 0.60395 0.60708 0.60855 0.61279 0.61428 0.61624 0.61877 0.61945 0.62331 0.62532 0.63118 0.63428 0.63698 0.63949 0.64092 0.64671 0.65060 0.65255 0.65772 0.65934 0.66023 0.66282 0.66667 0.67044 0.67187 0.67621 0.68109 0.68494 0.68765 0.68808 0.68978 0.69339 0.69801 0.70274 0.70835 0.71035 0.71505 0.71829 0.71986 0.72601 0.72935 0.73182 0.73641 0.73855 0.74193 0.74526 0.75185 0.75326 0.75674 0.76703 0.76730 0.76987 0.77077 0.77411 0.78294 0.78708 0.79087 0.79402 0.79831 0.80090 0.80331 0.81065 0.81272 0.81661 0.82246 0.82272 0.82664 0.82736 0.83273 0.83646 0.84187 0.84619 0.84736 0.85546 0.85656 0.86698 0.86852 0.87231 0.87711 0.88299 0.88401 0.88902 0.89712 0.90077 0.90607 0.90895 0.91828 0.91960 0.92967 0.93320 0.93770 0.94240 0.94580 0.95229 0.96052 0.96332 0.96520 0.97394 0.98473 0.98648 0.98906 0.99106 0.99620 1.00458 1.00864 1.01216 1.01272 1.01701 1.02525 1.02995 1.03413 1.04585 1.04898 1.04977 1.05637 1.06476 1.06881 1.07100 1.07743 1.08128 1.08572 1.08984 1.09552 1.09871 1.10487 1.11343 1.11556 1.11700 1.11867 1.12200 1.13113 1.13616 1.13790 1.14622 1.14888 1.15692 1.15837 1.15920 1.16454 1.16967 1.17244 1.17433 1.17482 1.17946 1.18239 1.18599 1.18943 1.19278 1.19754 1.20531 1.20603 1.21019 1.21343 1.21712 1.22071 1.22334 1.22533 1.22724 1.23168 1.23715 1.24100 1.24261 1.24767 1.25103 1.25200 1.25354 1.26329 1.26875 1.27083 1.27231 1.27483 1.27677 1.28014 1.28323 1.28507 1.29071 1.29538 1.29851 1.30189 1.30468 1.31311 1.31514 1.32045 1.32286 1.32864 1.33273 1.33562 1.33680 1.34062 1.34361 1.34613 1.35095 1.35381 1.35557 1.36225 1.36998 1.37127 1.37428 1.37662 1.38283 1.39065 1.39169 1.39465 1.39572 1.39880 1.40076 1.40361 1.40405 1.41049 1.41630 1.42030 1.42595 1.42981 1.43252 1.43448 1.43901 1.44119 1.44297 1.44536 1.44764 1.45172 1.45690 1.46159 1.46710 1.47471 1.48029 1.48184 1.48577 1.49083 1.49310 1.49807 1.50105 1.50868 1.51329 1.51769 1.52472 1.52948 1.53318 1.53366 1.54718 1.55080 1.55343 1.55624 1.56742 1.56971 1.57676 1.58044 1.58382 1.58708 1.59386 1.59548 1.60546 1.60687 1.61294 1.61746 1.62054 1.63294 1.64245 1.64820 1.65296 1.65543 1.65875 1.66483 1.67041 1.67695 1.68435 1.68593 1.69800 1.70146 1.70484 1.71081 1.71966 1.72429 1.72600 1.73532 1.74392 1.75433 1.75642 1.76387 1.76987 1.77789 1.78683 1.79361 1.80175 1.80849 1.81694 1.82476 1.82807 1.83307 1.83798 1.84493 1.85140 1.85474 1.86030 1.86646 1.87197 1.87645 1.88454 1.89085 1.89539 1.90534 1.91159 1.92400 1.92619 1.93175 1.94088 1.94765 1.95816 1.96488 1.96591 1.98112 1.99349 1.99779 2.00146 2.00561 2.01568 2.01716 2.02723 2.03964 2.04033 2.04835 2.05363 2.05865 2.06592 2.07209 2.07827 2.08175 2.08449 2.09306 2.09426 2.10027 2.10468 2.11211 2.11686 2.12453 2.12713 2.13382 2.15124 2.15223 2.15677 2.16397 2.16725 2.18000 2.18703 2.19005 2.19281 2.20532 2.20922 2.21971 2.22836 2.23344 2.24809 2.25811 2.26449 2.26901 2.28572 2.28877 2.29501 2.30453 2.31402 2.32137 2.33069 2.33757 2.35040 2.36429 2.37774 2.38568 2.39293 2.39811 2.40401 2.41170 2.41784 2.42047 2.42438 2.42802 2.43619 2.43936 2.44280 2.44937 2.46014 2.46705 2.47921 2.48435 2.48931 2.49387 2.49924 2.51423 2.52279 2.54030 2.54835 2.55117 2.55483 2.57037 2.59421 2.60555 2.62286 2.63795 2.64833 2.65139 2.66271 2.67531 2.67714 2.68685 2.69914 2.71967 2.73955 2.75154 2.75896 2.76869 2.77257 2.79052 2.79762 2.80562 2.81277 2.81367 2.82226 2.83095 2.84045 2.84321 2.84599 2.85000 2.85122 2.86378 2.86881 2.87201 2.87738 2.88543 2.88564 2.89458 2.89706 2.90089 2.90665 2.91260 2.92068 2.92161 2.92553 2.93088 2.93661 2.94406 2.94845 2.95138 2.95839 2.96559 2.96986 2.97469 2.98125 2.98351 2.99623 3.00079 3.00707 3.00878 3.01331 3.01489 3.02805 3.02904 3.04105 3.04566 3.05269 3.05706 3.06235 3.06460 3.06879 3.07690 3.08072 3.08635 3.09347 3.10173 3.10660 3.11633 3.11782 3.12557 3.13331 3.13737 3.15565 3.16004 3.16566 3.17931 3.18327 3.19109 3.19481 3.20184 3.20672 3.21560 3.22520 3.22747 3.23159 3.23702 3.24273 3.24689 3.24971 3.25515 3.27039 3.27541 3.27810 3.28718 3.28780 3.29158 3.29732 3.30076 3.30692 3.31540 3.31682 3.32018 3.32804 3.33222 3.33745 3.34054 3.35570 3.35763 3.36460 3.37286 3.38036 3.38690 3.39279 3.39608 3.40751 3.41013 3.41659 3.42178 3.42900 3.43761 3.44078 3.44569 3.45179 3.46195 3.47073 3.47286 3.48834 3.50026 3.51069 3.51765 3.52184 3.52565 3.53524 3.54439 3.54600 3.55498 3.55956 3.56298 3.56961 3.57990 3.58906 3.59261 3.59913 3.60596 3.61218 3.62238 3.62640 3.62931 3.63793 3.64880 3.65123 3.66202 3.66421 3.66581 3.66816 3.68785 3.69285 3.69700 3.70206 3.70459 3.71075 3.72766 3.73121 3.73834 3.74362 3.75522 3.76369 3.77058 3.77528 3.78076 3.78438 3.80497 3.81071 3.81636 3.82058 3.82644 3.83673 3.84220 3.84532 3.84766 3.86141 3.86851 3.89322 3.89723 3.91242 3.92285 3.93192 3.94537 3.95195 3.98732 3.98823 4.00448 4.01602 4.02038 4.02998 4.03910 4.06683 4.06838 4.09015 4.10156 4.12076 4.13921 4.16328 4.18372 4.19135 4.19769 4.20747 4.21263 4.21882 4.23101 4.24320 4.24542 4.25722 4.26500 4.27689 4.28242 4.28908 4.29982 4.30908 4.31771 4.32468 4.33233 4.33768 4.34151 4.34764 4.35386 4.35939 4.36206 4.36976 4.37458 4.37769 4.38399 4.38686 4.39078 4.39805 4.40302 4.40873 4.41002 4.41358 4.42148 4.43544 4.44201 4.45522 4.46367 4.46582 4.47448 4.48432 4.48723 4.49198 4.50734 4.51135 4.52379 4.52713 4.54089 4.54506 4.54956 4.55118 4.56136 4.56765 4.57029 4.58429 4.59436 4.59679 4.60011 4.60536 4.61341 4.62608 4.63410 4.64573 4.65481 4.66074 4.69117 4.70734 4.71183 4.73893 4.75393 4.75751 4.76970 4.78521 4.79591 4.80092 4.80829 4.83419 4.84365 4.85795 4.87638 4.88328 4.89199 4.90697 4.95158 4.96341 4.98830 5.00090 5.00373 5.02311 5.08851 5.09247 5.12873 5.16540 5.17743 5.19373 5.20235 5.20970 5.21952 5.23474 5.23895 5.25399 5.26247 5.28638 5.30224 5.30881 5.31274 5.32965 5.34995 5.35526 5.37498 5.39069 5.44389 5.47469 5.48145 5.49597 5.51236 5.52952 5.56334 5.56494 5.57703 5.58764 5.62554 5.64779 5.65493 5.67135 5.69539 5.71413 5.71971 5.75305 5.75474 5.78151 5.79060 5.79529 5.80415 5.80978 5.83389 5.85385 5.86720 5.87138 5.88894 5.90477 5.93607 5.94072 5.94922 5.95846 5.98180 5.98452 5.99853 6.00683 6.02014 6.03120 6.10873 6.14757 6.21143 6.21913 6.29018 6.34787 6.48376 6.54730 6.61841 6.65855 6.69253 6.77959 6.83478 6.91967 7.04292 7.07108 7.09101 7.10248 7.11479 7.12571 7.13654 7.14862 7.16850 7.19073 7.19352 7.19708 7.20321 7.22608 7.23362 7.24173 7.25147 7.25520 7.26407 7.28081 7.29638 7.30230 7.31251 7.31785 7.32479 7.32850 7.34260 7.35609 7.35975 7.36301 7.37059 7.38358 7.41122 7.42847 7.43633 7.44786 7.45488 7.46035 7.46942 7.47483 7.48254 7.49302 7.50010 7.50366 7.51854 7.54448 7.56717 7.57118 7.59218 7.60836 7.63274 7.63431 7.64215 7.65293 7.66129 7.68199 7.69194 7.70435 7.71011 7.72065 7.74774 7.77877 7.81343 7.83775 7.86885 7.87448 7.91271 7.91421 7.92490 7.95184 7.95849 7.96072 7.96353 7.97606 7.98051 7.98679 8.01669 8.02467 8.03683 8.05189 8.06578 8.11213 8.11946 8.12273 8.13051 8.17056 8.20033 8.22239 8.25928 8.27369 8.28670 8.30216 8.31312 8.31799 8.34793 8.36274 8.41707 8.46073 8.46738 8.49339 8.51923 8.59414 8.60700 8.63285 8.71282 8.72218 8.74374 8.87614 9.03644 9.38515 9.40271 10.06297 10.08493 10.19844 10.20191 10.89053 10.90049 11.18083 14.42444 14.45981 14.48020 14.48391 14.49002 14.50223 14.58885 14.62853 14.69024 14.81075 14.97621 15.06889 15.11253 15.12037 15.24575 23.98777 24.08796 24.10011 24.33834 24.45105 24.58152 24.61300 24.65945 24.75577 24.96852 24.97791 24.98423 24.99166 25.16092 25.25555 25.38707 25.39686 25.41018 25.41794 25.71824 25.80620 25.81393 26.21944 26.29057 26.66817 26.70770 27.93561 28.39558 37.01872 50.26113 50.29751 50.50944 216.08283 216.11973 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 -0.917023 -0.706548 -0.384057 -0.787795 -0.853404 -1.160944 0.271077 0.140756 0.009793 -0.473056 -0.476414 0.197583 0.436666 0.774064 1.050524 0.958445 0.696226 -0.729547 -0.733485 0.411208 -0.105546 -0.381087 0.527350 -0.180182 -0.297222 -0.166362 -0.005192 -0.245913 0.168809 0.153554 0.182746 0.159177 0.152960 0.154020 0.167283 0.160172 0.175594 0.197070 0.220054 0.161832 0.155229 0.161237 0.162125 0.160700 0.147010 0.150456 0.140058 -0.00000 2.1613 1.4968 -4.2675 5.0123 -169.4548 -177.5104 -194.5035 12.7949 2.0003 -11.7941 11.0348 2.9792 -14.0139 12.7949 2.0003 -11.7941 -61.6732 45.8058 -26.3658 46.1446 -32.1626 -72.4028 77.9244 -42.7386 -22.5208 18.2681 -7409.1205 -5620.7955 -1880.4971 148.4065 159.0452 128.3320 -242.2437 105.3139 -122.8206 -2173.6706 -1827.0640 -1340.8449 -124.2592 148.9321 141.0860 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 APULGAR 2024-10-09T00:00:00.000 0 Single Point CypermethrinCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0605605 RMSD=5.398e-09 Dipole=-0.7220611,-0.8628358,-1.6195166 Quadrupole=3.1710826,7.8320616,-11.0031442,9.7799993,-4.4199714,6.9684219 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.342844241 -0.2574852794 2.3477926366 0 -4.7510055213 -0.2989827828 0.6802755635 0 1.6949798928 -1.5733597028 0.0976561068 0 1.8316139174 -1.3909398807 -2.1463318628 0 0.8515939051 3.3677906868 0.0176641339 0 3.8750215056 -1.7956590098 2.5878600259 0 -0.6983928061 -3.4310848882 -0.5248586895 0 -1.1069433911 -2.0983784945 0.0640191247 0 -0.2151010805 -2.1348062498 -1.1849051884 0 0.2596038745 -4.2899159728 0.2783157198 0 -1.6919045609 -4.2442707782 -1.3336950788 0 -2.4770249531 -1.5747256456 -0.0415695391 0 1.184804161 -1.6714011591 -1.1591597981 0 -3.0875382119 -0.8160077985 0.866561338 0 3.0345343502 -1.0620886584 0.2170029579 0 3.0935767082 0.4537871185 0.0582213532 0 3.4900404079 -1.4833874341 1.5482221511 0 1.9275973442 1.2043232626 0.1608899509 0 4.3171521901 1.071033392 -0.2048152367 0 1.9850002965 2.5799079998 -0.0519181533 0 4.362786287 2.4545537573 -0.3658069626 0 3.1974071771 3.2165510155 -0.301212076 0 -0.3557994114 2.8542307474 -0.4481098216 0 -1.4896391658 3.1017390569 0.3183687277 0 -0.4403316305 2.1729438348 -1.6624300339 0 -2.7300230579 2.6569448095 -0.1373853773 0 -1.6848305827 1.7266898643 -2.1018694917 0 -2.8317488331 1.9664267098 -1.3442624377 0 -0.5764234914 -1.8335234881 0.9691642681 0 -0.6854270215 -1.9035631202 -2.1323766412 0 0.9205074301 -3.7027143274 0.9145791686 0 0.8753285104 -4.9006556178 -0.3899520311 0 -0.3138867908 -4.9673964888 0.9185641307 0 -1.1560561545 -4.9587317791 -1.9657776331 0 -2.3165223837 -3.6300561878 -1.9843224164 0 -2.3470871763 -4.8109799478 -0.664411016 0 -3.0550305245 -1.8295417565 -0.9222799106 0 3.6809871375 -1.5355893662 -0.5273638349 0 0.9786677483 0.7305842078 0.3717396132 0 5.2209663825 0.4781516079 -0.2908424195 0 5.3092874372 2.9422083331 -0.5692670034 0 3.213732147 4.2888183997 -0.4559629012 0 -1.389487029 3.6291537673 1.2597832617 0 0.4528021828 1.9884320221 -2.2469830283 0 -3.6142836275 2.8387375621 0.4624533998 0 -1.7545302631 1.1915880519 -3.0426211048 0 -3.7956330282 1.6099678152 -1.6872980327