Gaussian 16 GINC-DEPAZ14 APULGAR Optimization Cyfluthrin_beta CONF28 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1394,-.6763,1.587;-4.2163,-1.2009,-.3424;3.2575,-3.0804,-.6444;1.1258,2.6936,.1381;1.3375,2.4876,-2.0734;1.2982,-2.2996,1.0494;3.101,3.0539,2.7521;-1.7888,3.4384,-.317;-1.6699,1.9663,-.0614;-.8397,2.6183,-1.1646;-1.29,4.3889,.7456;-2.9934,3.9771,-1.0521;-2.7019,1.0009,-.4527;.6292,2.6056,-1.1034;-2.9684,-.1359,.1798;2.5026,2.3799,.3002;2.7502,.9074,.0814;2.8185,2.7619,1.6765;1.9126,-.0222,.6899;3.7641,.4868,-.7636;2.0917,-1.3683,.4428;3.9566,-.8661,-1.0056;3.1121,-1.7748,-.4083;.2911,-2.8799,.314;-.2935,-4.0092,.871;-.1578,-2.3692,-.8959;-1.3403,-4.6302,.2079;-1.2076,-3.0046,-1.5466;-1.803,-4.133,-1.0038;-1.1138,1.7125,.8331;-1.1871,2.4394,-2.1755;-.8508,5.2798,.2939;-2.1338,4.7139,1.3564;-.5577,3.9487,1.4169;-3.2999,3.354,-1.8915;-3.8424,4.0706,-.3732;-2.7742,4.9697,-1.448;-3.2944,1.2196,-1.3332;3.1356,2.9789,-.3621;1.1112,.2868,1.3514;4.4086,1.2119,-1.2427;4.7437,-1.2077,-1.6644;.0675,-4.3947,1.8161;.281,-1.4811,-1.3325;-1.7939,-5.5112,.6428;-1.561,-2.6036,-2.4874;-2.62,-4.6204,-1.5187; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499481/Gau-1184164.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499481/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyfluthrin_beta CONF28 water 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7204 1.7217 1.3347 1.3401 1.4214 1.2069 1.3656 1.3755 1.1497 1.4989 1.5138 1.5104 1.5106 1.5269 1.4664 1.0834 1.4702 1.0838 1.0911 1.0912 1.0867 1.0893 1.0911 1.0909 1.3278 1.0836 1.5091 1.4629 1.0946 1.3915 1.3853 1.3802 1.0841 1.3877 1.082 1.3895 1.3769 1.0818 1.3882 1.3879 1.386 1.0827 1.3889 1.0825 1.3891 1.0822 1.3866 1.0821 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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.7491 118.407 118.1598 119.7706 121.8543 114.8756 112.4134 123.0426 114.3032 118.097 114.6767 115.3029 127.4283 114.2506 120.626 115.4161 110.953 110.825 109.0157 113.7141 107.4474 108.3811 107.2152 113.2938 110.3813 109.9295 108.0313 107.3016 107.702 125.293 117.9556 116.7491 122.2482 114.0939 123.6245 113.768 124.1796 122.0467 110.9649 104.9975 111.7393 110.8416 110.5698 107.5466 119.3194 120.3192 120.3003 119.6774 121.4307 118.8898 120.2564 120.1714 119.5717 120.672 119.9516 119.3588 118.8599 120.9948 120.1371 118.3293 120.131 121.539 115.9145 123.2042 120.8598 119.3769 119.9665 120.6563 118.9791 121.493 119.5206 120.5673 119.2838 120.1486 120.8973 118.9903 120.112 119.3194 120.3703 120.3103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 16 16 1 1 -1 -2 181.239 estimate D2E/DX2|estimate D2E/DX2 181.3627 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -12.0511 165.9175 -69.0143 171.1778 54.8929 102.9436 -78.5887 166.6346 -15.0414 141.3501 -7.2096 -2.2053 -150.765 0.0511 -146.9485 141.5774 -5.4222 144.7313 -97.2091 22.3486 73.1991 -168.7413 -49.1836 -69.1711 48.8885 168.4462 -40.7084 80.5882 -160.7432 28.6645 149.9611 -91.3702 173.8 -64.9033 53.7653 -128.1235 9.7283 12.999 150.8508 -149.7517 30.8223 139.4102 -40.0159 -1.476 179.0979 38.149 -143.9142 -34.4423 143.4945 -173.9746 3.9622 0.1124 179.1939 179.5448 -1.3737 -46.4446 130.7193 69.812 -113.0241 -171.0167 6.1472 176.8481 -2.608 -0.3163 -179.7725 -177.4215 2.3106 -0.2855 179.4466 178.7163 0.2395 -1.8138 179.7095 0.9503 179.9136 -178.7834 0.1799 2.245 -178.0408 -179.2671 0.4471 178.6701 -1.039 -0.3023 179.9886 178.2508 -1.5698 -0.1156 -179.9362 -178.1457 0.8666 0.0982 179.1105 0.1042 179.9088 179.9235 -0.2718 -0.0697 179.6925 -179.1019 0.6603 -0.0763 179.9823 -179.8793 0.1793 0.0591 -179.9995 -179.7004 0.241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3165.0424753655 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 8.64D-07 NBFU= 760 Berny optimization. local minimum Step number 45 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00336 0.00464 0.00506 0.00751 0.01172 0.01445 0.01775 0.01942 0.02043 0.02092 0.02200 0.02226 0.02238 0.02247 0.02251 0.02259 0.02262 0.02270 0.02280 0.02311 0.02320 0.02339 0.02355 0.02388 0.02428 0.02549 0.02640 0.02965 0.03495 0.03638 0.04373 0.04647 0.04980 0.05365 0.05618 0.05820 0.05886 0.05968 0.06195 0.07708 0.08265 0.09264 0.09623 0.10628 0.10912 0.12204 0.13658 0.14387 0.15300 0.15670 0.15840 0.15882 0.15981 0.15993 0.16004 0.16008 0.16030 0.16065 0.16091 0.16226 0.16285 0.16694 0.17439 0.18675 0.19137 0.20492 0.21881 0.21986 0.22071 0.22626 0.23340 0.23639 0.23914 0.24243 0.24353 0.24848 0.25132 0.25303 0.25461 0.27237 0.27579 0.28917 0.30125 0.30719 0.31420 0.32246 0.33027 0.33602 0.33733 0.34654 0.34674 0.34680 0.34710 0.34711 0.35091 0.35312 0.35486 0.35564 0.35614 0.35657 0.35683 0.35738 0.35749 0.35780 0.35798 0.35860 0.35973 0.36400 0.37875 0.39461 0.39858 0.41843 0.43351 0.43626 0.44068 0.44539 0.45788 0.47593 0.47688 0.47789 0.48191 0.48290 0.49656 0.50143 0.51015 0.53024 0.54587 0.56995 0.58891 0.64499 0.76377 1.04050 1.35719 5.76265 -4.54379817e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 3.30242 3.31134 2.55949 2.56332 2.73034 2.30062 2.61398 2.63997 2.18025 2.85623 2.89404 2.86695 2.86931 2.91310 2.77747 2.04521 2.78182 2.04578 2.06806 2.06755 2.05638 2.06116 2.06777 2.06694 2.51705 2.04813 2.86771 2.77260 2.06409 2.63624 2.63383 2.62066 2.04736 2.63281 2.04705 2.63262 2.61419 2.04609 2.63277 2.63145 2.63016 2.04763 2.63731 2.04461 2.63833 2.04877 2.63194 2.04826 2.04654 2.03622 2.06771 2.05573 2.09519 2.11605 2.01025 1.96655 2.14396 1.99259 2.07692 1.98079 2.01744 2.20019 2.00416 2.10587 2.02789 1.93935 1.92443 1.90055 1.97062 1.88285 1.89371 1.88942 1.97346 1.91792 1.91223 1.89073 1.88215 1.88502 2.18834 2.06012 2.03462 2.13337 1.98312 2.16644 1.98478 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-0.00021 -0.00014 -0.00014 -0.00007 -0.00007 -0.00020 -0.00021 -0.00019 -0.00019 -0.00025 -0.00026 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00010 0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00004 -0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00003 -0.00005 -0.00001 -0.00008 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00007 -0.00003 0.00002 -0.00008 -0.00003 0.00007 -0.00003 0.00007 3.30239 3.31130 2.55948 2.56332 2.73035 2.30061 2.61394 2.63996 2.18025 2.85623 2.89408 2.86695 2.86932 2.91308 2.77747 2.04522 2.78182 2.04577 2.06807 2.06755 2.05637 2.06115 2.06776 2.06694 2.51705 2.04813 2.86765 2.77263 2.06408 2.63625 2.63380 2.62066 2.04735 2.63281 2.04705 2.63264 2.61419 2.04609 2.63277 2.63146 2.63017 2.04763 2.63731 2.04461 2.63832 2.04877 2.63195 2.04826 2.04655 2.03627 2.06768 2.05572 2.09523 2.11609 2.01021 1.96655 2.14396 1.99258 2.07698 1.98079 2.01740 2.20019 2.00413 2.10588 2.02788 1.93937 1.92447 1.90052 1.97061 1.88284 1.89373 1.88942 1.97348 1.91795 1.91224 1.89072 1.88210 1.88501 2.18838 2.06014 2.03455 2.13338 1.98312 2.16643 1.98479 2.17088 2.12738 1.93688 1.83400 1.92515 1.95203 1.92789 1.88529 2.08100 2.09908 2.10273 2.08908 2.11788 2.07572 2.09530 2.09667 2.09115 2.11759 2.08540 2.07963 2.07259 2.12388 2.08652 2.07015 2.08626 2.12674 2.01402 2.15330 2.11587 2.08075 2.08328 2.11914 2.07332 2.11129 2.09852 2.10258 2.08294 2.09765 2.10863 2.07691 2.09759 2.08521 2.09932 2.09858 3.15897 3.16884 -0.11720 3.00092 -1.34000 2.83023 0.80241 1.41939 -1.75867 3.12593 -0.01643 2.45458 -0.13803 -0.05726 -2.64987 -0.01205 -2.55835 2.45884 -0.08746 2.60109 -1.61946 0.47962 1.36016 -2.86039 -0.76131 -1.12586 0.93677 3.03585 -0.69084 1.42405 -2.79066 0.52294 2.63783 -1.57688 3.05082 -1.11748 0.95099 -2.27574 0.15572 0.18876 2.62023 -2.52353 0.60127 2.51286 -0.64552 0.06198 -3.09640 0.72663 -2.43894 -0.52829 2.58933 -2.99202 0.12559 -0.02723 3.09546 3.13094 -0.02956 -0.73284 2.37930 1.30906 -1.86199 -2.87366 0.23848 3.09113 -0.01582 -0.02094 -3.12790 -3.10856 0.02049 0.00321 3.13226 3.12454 0.01930 -0.05085 3.12709 0.01571 3.13609 -3.11338 0.00701 0.04374 -3.10605 -3.13353 -0.00013 3.11591 -0.01741 -0.00494 -3.13827 3.13990 0.00163 -0.00095 -3.13921 -3.13632 -0.00661 0.00446 3.13417 -0.00151 -3.13805 3.13669 0.00014 -0.00562 3.12511 -3.13542 -0.00469 0.00036 -3.12811 3.13686 0.00839 0.00326 3.13174 -3.12734 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000007 0.000949 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.259364e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7476 1.7523 1.3544 1.3564 1.4448 1.2174 1.3833 1.397 1.1537 1.5115 1.5315 1.5171 1.5184 1.5415 1.4698 1.0823 1.4721 1.0826 1.0944 1.0941 1.0882 1.0907 1.0942 1.0938 1.332 1.0838 1.5175 1.4672 1.0923 1.395 1.3938 1.3868 1.0834 1.3932 1.0833 1.3931 1.3834 1.0827 1.3932 1.3925 1.3918 1.0836 1.3956 1.082 1.3961 1.0842 1.3928 1.0839 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.667 118.4711 117.7845 120.0458 121.241 115.1788 112.6753 122.8399 114.1671 118.9989 113.4907 115.5907 126.0617 114.8298 120.6574 116.1896 111.1167 110.2619 108.8935 112.9083 107.8796 108.5018 108.2558 113.0707 109.8888 109.5627 108.3307 107.8394 108.0036 125.3824 118.0359 116.5753 122.2329 113.6243 124.128 113.7196 124.3824 121.8902 110.9739 105.0798 110.2999 111.8443 110.4627 108.0199 119.2307 120.2729 120.4747 119.6976 121.3482 118.925 120.0521 120.1299 119.8142 121.3259 119.4871 119.1544 118.7525 121.6876 119.5489 118.613 119.5338 121.8515 115.3936 123.3752 121.2312 119.218 119.3619 121.4198 118.7915 120.9681 120.2369 120.4687 119.344 120.1867 120.8155 118.9991 120.1825 119.4745 120.2819 120.2393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 16 1 -1 180.9975 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 -6.6962 171.96 -76.7892 162.1472 45.9626 81.3141 -100.7801 179.1147 -0.93 140.6444 -7.9074 -3.2716 -151.8233 -0.688 -146.5808 140.8849 -5.0078 149.035 -92.7846 27.4857 77.9344 -163.8851 -43.6148 -64.5063 53.6741 173.9444 -39.6067 81.5656 -159.9204 29.9393 151.1116 -90.3745 174.776 -64.0517 54.4623 -130.3889 8.9218 10.8153 150.1259 -144.6094 34.4323 143.9577 -37.0005 3.5353 -177.4229 41.6427 -139.7304 -30.2584 148.3684 -171.419 7.2079 -1.5524 177.3644 179.3933 -1.6899 -41.9769 136.3359 75.014 -106.6732 -164.6344 13.6783 177.1073 -0.9052 -1.202 -179.2145 -178.1064 1.1749 0.1852 179.4665 179.0202 1.1076 -2.9191 179.1683 0.8996 179.6851 -178.384 0.4016 2.5103 -177.9595 -179.5382 -0.008 178.5282 -0.9977 -0.2839 -179.8098 179.9022 0.0915 -0.0542 -179.8648 -179.6991 -0.3764 0.2536 179.5764 -0.0833 -179.7965 179.7233 0.0101 -0.3207 179.057 -179.6485 -0.2708 0.0169 -179.2258 179.7277 0.4849 0.1884 179.4315 -179.182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0613417764 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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2.210500 2.683634 3.495029 2.163751 2.754176 2.698718 3.715868 4.017961 4.156383 3.491218 5.276948 4.463066 5.978176 5.617811 4.830487 5.780323 4.534715 6.377437 5.284175 6.166049 0.000000 4.977020 5.078248 7.250292 3.281259 2.527048 6.247773 6.560923 2.194057 2.219575 1.083792 3.513350 2.624672 2.707784 2.115577 3.918241 4.443664 4.789879 5.566567 4.886501 5.506433 5.666121 6.225122 6.274162 6.056253 7.187777 5.081288 7.462138 5.480242 6.704465 3.096026 0.000000 6.229579 7.330131 9.362223 3.258763 4.264852 7.914288 5.158904 2.154948 3.431707 3.034891 1.091131 2.845962 4.721571 3.360649 5.816073 4.433421 5.668402 4.660012 5.992051 6.737161 7.271714 7.910220 8.121841 8.239270 9.323567 7.771920 9.922418 8.493829 9.549483 3.617386 3.778665 0.000000 5.395108 6.496713 9.686024 4.023694 5.363693 7.814144 5.666225 2.132146 3.126430 3.524344 1.091163 2.661350 4.169184 4.257812 5.059739 5.297094 6.322063 5.332718 6.264795 7.559639 7.462037 8.591109 8.528481 8.039413 8.928265 7.690696 9.447722 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0.1600787 0.1447915 0.0891950 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= 785 782 784 785 785 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 9.44621971e-01 1.34392371e+00 -1.66702472e+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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007128171 -0.004408862 0.012146202 -0.010955023 -0.009340688 -0.005115236 0.002072891 -0.014484256 -0.002832402 -0.009221048 0.004258113 0.009663769 0.010782602 -0.001521479 -0.014722817 0.002137921 -0.002670792 0.012682946 0.002109575 0.001978338 0.008760418 -0.003242243 0.005665861 0.001842897 -0.003164772 -0.006943103 0.006567750 0.005532819 -0.000200349 -0.007928297 0.001408273 0.001884655 0.003759207 -0.003594700 0.001597165 -0.003174639 -0.000021105 0.003506882 -0.003564675 -0.013040537 0.001647996 0.001019166 0.001991235 0.006483045 -0.003134112 0.011494824 -0.000023262 0.002682511 -0.000081949 -0.000317127 -0.000411557 -0.000187223 0.000707552 -0.004643658 -0.002667603 0.001956267 0.004056188 0.004253432 0.002815258 -0.001993235 0.002795764 0.005517768 -0.002877162 0.004175076 -0.000740450 -0.003808058 0.000447387 0.008953231 0.001364518 -0.006058599 -0.004278466 -0.003582340 0.000664375 -0.002639654 0.004164166 0.001399062 0.004933630 -0.003106439 -0.002045216 -0.004116843 0.002145122 -0.001453215 0.001571307 -0.004525474 -0.003759453 -0.002100077 -0.002712148 0.001270809 0.000391827 -0.001306203 0.001381777 -0.000052946 0.000276031 0.000852065 0.001465075 -0.001443285 -0.002071940 0.000392966 0.000761352 0.002149349 -0.001804997 -0.000577676 -0.000073557 -0.001016015 -0.000685388 -0.001330850 0.000000317 0.001809133 0.000947979 0.001954362 -0.000416208 -0.000103997 -0.000158416 0.000104652 -0.002052641 -0.000238490 -0.000557554 -0.000185471 -0.000145345 -0.000773749 0.000330742 0.000748521 -0.000553940 0.000185955 -0.001376135 -0.000313294 0.001202572 0.000873919 0.000631698 0.001099628 0.000211873 0.001224968 -0.000675098 -0.001153046 0.000716325 -0.000616921 0.000736363 -0.001085104 -0.001211123 -0.000521493 -0.000534369 0.014722817 0.004330616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.22446102423 -2150.22447456775 -0.000013543524 -2150.22447456827 -0.000000000519 -2150.22447469960 -0.000000131330 -2150.22447470368 -0.000000004084 -2150.22447470509 -0.000000001403 -2150.22447470566 -0.000000000576 -2150.22447470569 -0.000000000023 -2150.22447470527 0.000000000419 -2150.22447470568 -0.000000000416 -2150.22447471 10 2.143017381171e+03 -1.132838005309e+04 3.898490097176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT741795.700S Wed Oct 9 11:38:12 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.152982 0.237270 -0.154770 0.134564 -0.281820 -0.063634 -0.339856 0.541473 0.308358 -0.214310 -0.577401 -0.567640 -1.794344 -0.392826 0.704532 0.463930 0.588263 -0.435919 -0.242380 -0.317480 -0.087954 0.057712 0.069308 -0.416169 -0.425438 0.360283 -0.232873 -0.243105 -0.082574 0.201799 0.208368 0.169668 0.165494 0.165856 0.155858 0.171883 0.169021 0.199097 0.254824 0.194537 0.172770 0.182885 0.162148 0.186106 0.166455 0.165267 0.159780 -0.00000 -101.56966 -101.56908 -24.70744 -19.19224 -19.17757 -19.13236 -14.33779 -10.32600 -10.29300 -10.28671 -10.27625 -10.25504 -10.24471 -10.23759 -10.21006 -10.20913 -10.20178 -10.20020 -10.19956 -10.19695 -10.19626 -10.19482 -10.17800 -10.17792 -10.17666 -10.17544 -10.17021 -10.16023 -10.15785 -9.48441 -9.48368 -7.24920 -7.24854 -7.23901 -7.23881 -7.23828 -7.23810 -1.24558 -1.13390 -1.09245 -1.04493 -0.93718 -0.92200 -0.89588 -0.88931 -0.86118 -0.84127 -0.82089 -0.78227 -0.77276 -0.75838 -0.75438 -0.74101 -0.73174 -0.69252 -0.67215 -0.65715 -0.64254 -0.61721 -0.60724 -0.60136 -0.58450 -0.56631 -0.56316 -0.55275 -0.54449 -0.52862 -0.51164 -0.50600 -0.49891 -0.49174 -0.49106 -0.48584 -0.47582 -0.46978 -0.46297 -0.45555 -0.44476 -0.43993 -0.43803 -0.43296 -0.43013 -0.42459 -0.41932 -0.41383 -0.41047 -0.40413 -0.39985 -0.39389 -0.38947 -0.38384 -0.37966 -0.37677 -0.37565 -0.36726 -0.36643 -0.36129 -0.35079 -0.34700 -0.34441 -0.34009 -0.33638 -0.33343 -0.32956 -0.32028 -0.31090 -0.29031 -0.27534 -0.26552 -0.26212 -0.24398 -0.23823 -0.04518 -0.03745 -0.03369 -0.02100 -0.01501 -0.00787 -0.00707 -0.00279 0.00338 0.01024 0.01263 0.01457 0.01711 0.02103 0.02627 0.03053 0.03241 0.03546 0.04023 0.04274 0.04924 0.05093 0.05401 0.05529 0.06053 0.06355 0.06639 0.06946 0.07232 0.07881 0.08085 0.08383 0.08637 0.08771 0.09443 0.09587 0.09724 0.09920 0.10167 0.10553 0.10701 0.10906 0.11288 0.11544 0.11908 0.12063 0.12256 0.12570 0.12970 0.13136 0.13503 0.13892 0.14068 0.14269 0.14454 0.14625 0.14811 0.15027 0.15362 0.15568 0.15739 0.15995 0.16117 0.16630 0.16941 0.17162 0.17442 0.17714 0.17898 0.18086 0.18413 0.18754 0.18956 0.19188 0.19365 0.19616 0.19830 0.20266 0.20392 0.20543 0.20652 0.21034 0.21038 0.21299 0.21441 0.21546 0.21952 0.22181 0.22344 0.22645 0.22781 0.22977 0.23175 0.23355 0.23539 0.23718 0.23815 0.24191 0.24288 0.24557 0.24602 0.25089 0.25152 0.25598 0.25691 0.25887 0.26066 0.26432 0.26635 0.26785 0.26957 0.27089 0.27408 0.27544 0.27607 0.28040 0.28200 0.28569 0.28838 0.28947 0.29217 0.29521 0.29635 0.29964 0.30054 0.30509 0.31116 0.31543 0.31637 0.31749 0.32049 0.32347 0.32505 0.32942 0.33318 0.33918 0.33977 0.34292 0.34704 0.35010 0.35395 0.35782 0.36055 0.36158 0.36556 0.36970 0.37172 0.37571 0.38035 0.38330 0.38746 0.38795 0.39428 0.39790 0.40333 0.40697 0.40797 0.41156 0.42067 0.42694 0.43270 0.43996 0.44517 0.44945 0.45990 0.46369 0.47396 0.47681 0.48305 0.48645 0.49435 0.49681 0.50582 0.51267 0.51446 0.51813 0.52659 0.53160 0.53426 0.53834 0.54372 0.54961 0.55755 0.56228 0.56499 0.57200 0.57362 0.57763 0.58454 0.58784 0.59260 0.59771 0.60134 0.60477 0.60901 0.61428 0.61850 0.62127 0.62502 0.62895 0.63749 0.64091 0.64620 0.65189 0.65406 0.66120 0.66743 0.67129 0.67650 0.67818 0.68139 0.68486 0.69189 0.69288 0.69494 0.69636 0.70309 0.70703 0.71252 0.71368 0.71657 0.72188 0.72539 0.72739 0.72923 0.73409 0.73870 0.73918 0.74532 0.74854 0.75408 0.75749 0.75982 0.76825 0.76892 0.77561 0.77892 0.78264 0.78485 0.79097 0.79319 0.79823 0.80786 0.81325 0.81731 0.82076 0.82763 0.82976 0.83807 0.84350 0.84589 0.84845 0.85413 0.85659 0.86653 0.86948 0.87389 0.87643 0.88402 0.89177 0.89697 0.90579 0.90635 0.91159 0.91598 0.92172 0.92851 0.93448 0.94538 0.94910 0.95228 0.95453 0.96109 0.96481 0.97262 0.98178 0.98980 0.99354 1.00600 1.01058 1.01116 1.01907 1.02308 1.02977 1.03536 1.03989 1.04332 1.05005 1.05375 1.06888 1.07095 1.07682 1.08419 1.08850 1.09287 1.09680 1.10791 1.11218 1.11700 1.12269 1.12967 1.13433 1.15165 1.15721 1.16440 1.17575 1.19316 1.19460 1.20150 1.21164 1.21844 1.23194 1.24546 1.25244 1.25599 1.27320 1.27816 1.28701 1.30027 1.31136 1.32045 1.32365 1.33430 1.34324 1.35665 1.36846 1.37637 1.38943 1.39696 1.39894 1.42509 1.42788 1.44208 1.44971 1.45661 1.46078 1.47356 1.47970 1.49061 1.49254 1.50265 1.50423 1.51087 1.51591 1.51997 1.52671 1.52850 1.53162 1.54191 1.55394 1.55595 1.57572 1.57708 1.58019 1.58684 1.59255 1.59559 1.59953 1.60795 1.61080 1.62256 1.62845 1.63213 1.63480 1.64512 1.64851 1.65219 1.66891 1.67049 1.67485 1.68048 1.69048 1.70031 1.70744 1.71483 1.71633 1.73090 1.73548 1.73870 1.74977 1.75405 1.76079 1.76457 1.76930 1.77219 1.79201 1.79634 1.80448 1.81553 1.81813 1.82794 1.83788 1.84147 1.84497 1.85082 1.86685 1.87186 1.88525 1.89676 1.90842 1.91783 1.92570 1.92938 1.93435 1.93662 1.94377 1.94919 1.96448 1.96723 1.97601 1.98059 1.98851 1.99378 1.99784 2.00738 2.01629 2.01877 2.02726 2.03130 2.04523 2.05048 2.05679 2.06572 2.07130 2.07594 2.08288 2.09792 2.10249 2.10695 2.11204 2.13264 2.14319 2.14663 2.15707 2.17111 2.18747 2.20268 2.20751 2.21911 2.23008 2.23550 2.24413 2.25745 2.28216 2.28331 2.30622 2.32257 2.32668 2.33830 2.33914 2.35086 2.35419 2.36227 2.38425 2.40592 2.41526 2.42034 2.42874 2.44732 2.45442 2.46384 2.47818 2.48754 2.49583 2.50256 2.51912 2.53602 2.53849 2.55150 2.56607 2.56959 2.57983 2.58866 2.60899 2.62400 2.63007 2.63822 2.64321 2.65402 2.65558 2.67366 2.69317 2.69635 2.71066 2.72728 2.72972 2.73471 2.73768 2.74340 2.75612 2.75986 2.76596 2.76870 2.77867 2.78143 2.79050 2.79257 2.80394 2.80968 2.81877 2.82365 2.82680 2.82931 2.84009 2.84389 2.85170 2.85844 2.87182 2.88523 2.88984 2.90010 2.90556 2.91129 2.92528 2.93796 2.94302 2.95392 2.95745 2.97111 2.97393 2.98164 2.99605 3.01198 3.02360 3.03865 3.05769 3.06622 3.07745 3.08254 3.09756 3.10463 3.10883 3.12093 3.12585 3.14569 3.14969 3.15900 3.17324 3.17983 3.19181 3.19751 3.21694 3.23265 3.24509 3.27020 3.30877 3.32492 3.34351 3.35779 3.37586 3.39655 3.39758 3.41019 3.42070 3.45649 3.46488 3.52754 3.55913 3.56525 3.58536 3.59864 3.63890 3.64453 3.67024 3.68972 3.70183 3.72199 3.78075 3.78573 3.79585 3.81476 3.83570 3.84834 3.86002 3.89072 3.90945 3.96860 3.97215 3.98063 4.00357 4.01112 4.03901 4.07791 4.09413 4.10566 4.13791 4.16539 4.16886 4.18262 4.19177 4.23454 4.25785 4.31117 4.33569 4.53981 4.56141 4.63552 4.84813 4.84974 4.87666 5.11961 5.13936 5.16732 5.24485 5.42136 5.44046 5.64963 5.87111 5.89574 6.34879 6.46448 6.75116 9.79727 9.84932 23.53794 23.56292 23.65343 23.77663 23.80177 23.86947 23.88276 23.92292 23.95414 23.95573 23.97196 23.98799 23.99994 24.01970 24.04387 24.08232 24.08864 24.10179 24.17115 24.18737 24.20029 24.35303 25.95803 26.02686 26.15132 26.21608 26.61444 26.70269 35.87235 49.93163 49.98696 50.02296 66.81256 215.79509 215.85614 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059527 0.146003 -0.172615 0.140480 -0.290428 -0.083579 -0.332949 0.593544 0.375404 -0.269616 -0.567452 -0.549247 -1.818861 -0.375241 0.810390 0.478885 0.869257 -0.462996 -0.302004 -0.776668 -0.101264 0.219633 0.126391 -0.462205 -0.499677 0.443497 -0.244012 -0.164201 -0.082655 0.204540 0.210149 0.167772 0.166156 0.163771 0.157544 0.172772 0.170272 0.203861 0.251990 0.202824 0.176563 0.185834 0.163201 0.196158 0.167474 0.168530 0.163247 -0.00000 -8.68300236e-01 1.63588016e+00 -1.58779961e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2070 4.1580 -4.0358 6.2006 -179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678 8.2880 3.1637 -11.4517 -6.6292 -8.8163 -9.4678 53.8664 76.2943 -29.8353 -91.6686 -25.5495 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR Optimization Cyfluthrin_beta CONF28 water EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7476 1.7523 1.3544 1.3564 1.4448 1.2174 1.3833 1.397 1.1537 1.5115 1.5315 1.5171 1.5184 1.5415 1.4698 1.0823 1.4721 1.0826 1.0944 1.0941 1.0882 1.0907 1.0942 1.0938 1.332 1.0838 1.5175 1.4672 1.0923 1.395 1.3938 1.3868 1.0834 1.3932 1.0833 1.3931 1.3834 1.0827 1.3932 1.3925 1.3918 1.0836 1.3956 1.082 1.3961 1.0842 1.3928 1.0839 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.667 118.4711 117.7845 120.0458 121.241 115.1788 112.6753 122.8399 114.1671 118.9989 113.4907 115.5907 126.0617 114.8298 120.6574 116.1896 111.1167 110.2619 108.8935 112.9083 107.8796 108.5018 108.2558 113.0707 109.8888 109.5627 108.3307 107.8394 108.0036 125.3824 118.0359 116.5753 122.2329 113.6243 124.128 113.7196 124.3824 121.8902 110.9739 105.0798 110.2999 111.8443 110.4627 108.0199 119.2307 120.2729 120.4747 119.6976 121.3482 118.925 120.0521 120.1299 119.8142 121.3259 119.4871 119.1544 118.7525 121.6876 119.5489 118.613 119.5338 121.8515 115.3936 123.3752 121.2312 119.218 119.3619 121.4198 118.7915 120.9681 120.2369 120.4687 119.344 120.1867 120.8155 118.9991 120.1825 119.4745 120.2819 120.2393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 18 18 16 16 1 1 -1 -2 180.9975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5697 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 -6.6962 171.96 -76.7892 162.1472 45.9626 81.3141 -100.7801 179.1147 -0.93 140.6444 -7.9074 -3.2716 -151.8233 -0.688 -146.5808 140.8849 -5.0078 149.035 -92.7846 27.4857 77.9344 -163.8851 -43.6148 -64.5063 53.6741 173.9444 -39.6067 81.5656 -159.9204 29.9393 151.1116 -90.3745 174.776 -64.0517 54.4623 -130.3889 8.9218 10.8153 150.1259 -144.6094 34.4323 143.9577 -37.0005 3.5353 -177.4229 41.6427 -139.7304 -30.2584 148.3684 -171.419 7.2079 -1.5524 177.3644 179.3933 -1.6899 -41.9769 136.3359 75.014 -106.6732 -164.6344 13.6783 177.1073 -0.9052 -1.202 -179.2145 -178.1064 1.1749 0.1852 179.4665 179.0202 1.1076 -2.9191 179.1683 0.8996 179.6851 -178.384 0.4016 2.5103 -177.9595 -179.5382 -0.008 178.5282 -0.9977 -0.2839 -179.8098 179.9022 0.0915 -0.0542 -179.8648 -179.6991 -0.3764 0.2536 179.5764 -0.0833 -179.7965 179.7233 0.0101 -0.3207 179.057 -179.6485 -0.2708 0.0169 -179.2258 179.7277 0.4849 0.1884 179.4315 -179.182 0.0611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00155 0.00177 0.00219 0.00236 0.00325 0.00465 0.01118 0.01644 0.01678 0.01718 0.01741 0.01774 0.01798 0.01830 0.01926 0.01947 0.02009 0.02099 0.02153 0.02184 0.02350 0.02447 0.02503 0.02560 0.02742 0.02774 0.02860 0.02911 0.02996 0.03080 0.03184 0.03527 0.03703 0.04323 0.04348 0.04494 0.04573 0.04675 0.05247 0.05977 0.06241 0.06458 0.06789 0.07657 0.08490 0.08788 0.10392 0.10588 0.10614 0.10992 0.11093 0.11219 0.11421 0.11451 0.11861 0.12079 0.12101 0.12148 0.12333 0.12360 0.12515 0.13290 0.13936 0.14254 0.14782 0.16028 0.16412 0.16787 0.17346 0.17590 0.17929 0.18174 0.18742 0.18959 0.19008 0.19345 0.19376 0.19658 0.20433 0.20908 0.21811 0.21914 0.22800 0.24375 0.24860 0.26429 0.26598 0.26809 0.28618 0.29693 0.29858 0.30312 0.30956 0.31213 0.31975 0.32747 0.32981 0.33081 0.33151 0.33554 0.33731 0.33860 0.34350 0.34921 0.35235 0.35540 0.35613 0.35747 0.35795 0.35900 0.35997 0.36016 0.36062 0.36128 0.36225 0.36287 0.36589 0.37351 0.39589 0.41290 0.42463 0.42795 0.44114 0.45066 0.45979 0.46652 0.46780 0.47347 0.49603 0.51679 0.53909 0.61968 0.79052 1.21086 2.17214 Angle between quadratic step and forces= 79.26 degrees. 1 2 0.00107290 0.00000072 0.00000022 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 3.30242 3.31134 2.55949 2.56332 2.73034 2.30062 2.61398 2.63997 2.18025 2.85623 2.89404 2.86695 2.86931 2.91310 2.77747 2.04521 2.78182 2.04578 2.06806 2.06755 2.05638 2.06116 2.06777 2.06694 2.51705 2.04813 2.86771 2.77260 2.06409 2.63624 2.63383 2.62066 2.04736 2.63281 2.04705 2.63262 2.61419 2.04609 2.63277 2.63145 2.63016 2.04763 2.63731 2.04461 2.63833 2.04877 2.63194 2.04826 2.04654 2.03622 2.06771 2.05573 2.09519 2.11605 2.01025 1.96655 2.14396 1.99259 2.07692 1.98079 2.01744 2.20019 2.00416 2.10587 2.02789 1.93935 1.92443 1.90055 1.97062 1.88285 1.89371 1.88942 1.97346 1.91792 1.91223 1.89073 1.88215 1.88502 2.18834 2.06012 2.03462 2.13337 1.98312 2.16644 1.98478 2.17088 2.12738 1.93686 1.83399 1.92510 1.95205 1.92794 1.88530 2.08097 2.09916 2.10268 2.08912 2.11793 2.07563 2.09530 2.09666 2.09115 2.11754 2.08544 2.07964 2.07262 2.12385 2.08652 2.07019 2.08626 2.12671 2.01400 2.15330 2.11588 2.08075 2.08326 2.11918 2.07330 2.11129 2.09853 2.10258 2.08295 2.09765 2.10863 2.07693 2.09758 2.08522 2.09931 2.09857 3.15900 3.16899 -0.11687 3.00127 -1.34022 2.83000 0.80220 1.41920 -1.75895 3.12614 -0.01623 2.45471 -0.13801 -0.05710 -2.64982 -0.01201 -2.55832 2.45891 -0.08740 2.60115 -1.61940 0.47972 1.36021 -2.86033 -0.76122 -1.12585 0.93679 3.03590 -0.69127 1.42359 -2.79114 0.52254 2.63739 -1.57733 3.05042 -1.11791 0.95055 -2.27572 0.15571 0.18876 2.62019 -2.52391 0.60096 2.51254 -0.64578 0.06170 -3.09661 0.72680 -2.43876 -0.52811 2.58952 -2.99183 0.12580 -0.02709 3.09559 3.13100 -0.02950 -0.73263 2.37951 1.30924 -1.86180 -2.87341 0.23873 3.09111 -0.01580 -0.02098 -3.12788 -3.10854 0.02051 0.00323 3.13228 3.12449 0.01933 -0.05095 3.12708 0.01570 3.13610 -3.11339 0.00701 0.04381 -3.10598 -3.13353 -0.00014 3.11591 -0.01741 -0.00495 -3.13827 3.13989 0.00160 -0.00095 -3.13923 -3.13634 -0.00657 0.00443 3.13420 -0.00145 -3.13804 3.13676 0.00018 -0.00560 3.12514 -3.13546 -0.00473 0.00029 -3.12808 3.13684 0.00846 0.00329 3.13167 -3.12732 0.00107 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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Displacement|RMS Displacement| 0.000046 0.000007 0.003623 0.001073 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.665903e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3136.6916505253 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 -0.0616232890 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.930550 0.000000 6.916406 8.466208 0.000000 4.941137 6.679747 6.259986 0.000000 6.147975 7.089484 6.288209 2.254700 0.000000 4.376410 6.357040 2.723167 5.088114 5.853322 0.000000 6.737154 9.207677 7.070442 3.320070 5.165081 6.050670 0.000000 4.558217 5.256204 8.537354 3.047526 3.714172 6.890823 5.761951 0.000000 3.179455 4.107999 7.414941 2.881925 3.701378 5.580154 5.704866 1.511451 0.000000 4.562066 5.240182 7.322802 2.367983 2.379099 6.001476 5.596953 1.531460 1.541546 0.000000 5.180302 6.408532 9.025476 3.002350 4.261052 7.342118 4.903555 1.517125 2.593060 2.656514 0.000000 5.423517 5.373026 9.792180 4.495144 4.705468 8.170982 7.203242 1.518373 2.624512 2.574767 2.526501 0.000000 2.730767 2.703831 7.699556 4.223517 4.690387 5.759125 7.035400 2.618037 1.469773 2.594882 3.870938 3.070627 0.000000 5.177730 6.324093 6.474027 1.356448 1.217434 5.517330 4.616918 2.677040 2.618701 1.472077 3.186683 3.886845 3.793937 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7.914045 6.842139 3.862797 3.401352 3.404945 2.155678 2.152181 1.082985 6.179650 6.687471 9.538974 8.968403 8.567901 7.381698 8.152278 8.942321 5.177283 9.200072 6.312087 9.212576 8.601421 4.307860 4.296313 2.487396 2.483102 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3754,-.3724,1.6936;-4.6054,-.4059,-.2074;3.1495,-3.7644,-.7161;1.5264,2.2225,.126;1.707,2.1926,-2.1212;1.1812,-2.795,.8969;3.6755,2.4321,2.648;-1.1782,3.5792,-.2375;-1.3481,2.0912,-.034;-.4267,2.6106,-1.1554;-.4542,4.3624,.8414;-2.2761,4.3849,-.9088;-2.5773,1.3722,-.3975;1.0191,2.3352,-1.1269;-3.0945,.3422,.2702;2.8966,1.7767,.2332;2.9999,.2796,.0074;3.3162,2.1548,1.5873;2.0469,-.5631,.58;4.0153,-.2419,-.7923;2.0968,-1.9264,.3307;4.0825,-1.6133,-1.0286;3.1167,-2.4326,-.472;-.0744,-2.9225,.2979;-.9388,-3.8282,.9092;-.4607,-2.2054,-.8315;-2.2118,-4.0162,.3789;-1.7423,-2.4032,-1.3474;-2.6201,-3.3052,-.7511;-.8101,1.6962,.8181;-.8166,2.5444,-2.1632;.0767,5.2122,.4013;-1.1909,4.7562,1.5481;.2609,3.7581,1.3959;-2.7401,3.861,-1.7455;-3.0558,4.6301,-.1813;-1.8617,5.3229,-1.2892;-3.1246,1.708,-1.2706;3.5269,2.3146,-.4784;1.2443,-.1716,1.1935;4.7473,.4184,-1.2412;4.8567,-2.0462,-1.6494;-.6075,-4.3684,1.7881;.2116,-1.4981,-1.2988;-2.8873,-4.718,.855;-2.052,-1.8354,-2.2172;-3.6158,-3.4446,-1.1538; 0.1600787 0.1447915 0.0891950 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447470534 -2150.22447470584 -0.000000000503 -2150.22447471 2 2.143017381424e+03 -1.132838005538e+04 3.898490099217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.14D+02 5.86D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 6.55D+01 1.26D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 1.33D+00 6.73D-02. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 6.59D-03 4.97D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 1.88D-05 2.34D-04. 134 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 3.67D-08 9.28D-06. 62 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 5.92D-11 6.68D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 9.52D-14 2.57D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 1.66D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 905 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.52 Bohr**3. 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1.49254 1.50265 1.50423 1.51087 1.51591 1.51997 1.52671 1.52850 1.53162 1.54191 1.55394 1.55595 1.57572 1.57708 1.58019 1.58684 1.59255 1.59559 1.59953 1.60795 1.61080 1.62256 1.62845 1.63213 1.63480 1.64512 1.64851 1.65219 1.66891 1.67049 1.67485 1.68048 1.69048 1.70031 1.70744 1.71483 1.71633 1.73090 1.73548 1.73870 1.74977 1.75405 1.76079 1.76457 1.76930 1.77219 1.79201 1.79634 1.80448 1.81553 1.81813 1.82794 1.83788 1.84147 1.84497 1.85082 1.86685 1.87186 1.88525 1.89676 1.90842 1.91783 1.92570 1.92938 1.93435 1.93662 1.94377 1.94919 1.96448 1.96723 1.97601 1.98059 1.98851 1.99378 1.99784 2.00738 2.01629 2.01877 2.02726 2.03130 2.04523 2.05048 2.05679 2.06572 2.07130 2.07594 2.08288 2.09792 2.10249 2.10695 2.11204 2.13264 2.14319 2.14663 2.15707 2.17111 2.18747 2.20268 2.20751 2.21911 2.23008 2.23550 2.24413 2.25745 2.28216 2.28331 2.30622 2.32257 2.32668 2.33830 2.33914 2.35086 2.35419 2.36227 2.38425 2.40592 2.41526 2.42034 2.42874 2.44732 2.45442 2.46384 2.47818 2.48754 2.49583 2.50256 2.51912 2.53602 2.53849 2.55150 2.56607 2.56959 2.57983 2.58866 2.60899 2.62400 2.63007 2.63822 2.64321 2.65402 2.65558 2.67366 2.69317 2.69635 2.71066 2.72728 2.72972 2.73471 2.73768 2.74340 2.75612 2.75986 2.76596 2.76870 2.77867 2.78143 2.79050 2.79257 2.80394 2.80968 2.81877 2.82365 2.82680 2.82931 2.84009 2.84389 2.85170 2.85844 2.87182 2.88523 2.88984 2.90010 2.90556 2.91129 2.92528 2.93796 2.94302 2.95392 2.95745 2.97111 2.97393 2.98164 2.99605 3.01198 3.02360 3.03865 3.05769 3.06622 3.07745 3.08254 3.09756 3.10463 3.10883 3.12093 3.12585 3.14569 3.14969 3.15900 3.17324 3.17983 3.19181 3.19751 3.21694 3.23265 3.24509 3.27020 3.30877 3.32492 3.34351 3.35779 3.37586 3.39655 3.39758 3.41019 3.42070 3.45649 3.46488 3.52754 3.55913 3.56525 3.58536 3.59864 3.63890 3.64453 3.67024 3.68972 3.70183 3.72199 3.78075 3.78573 3.79585 3.81476 3.83570 3.84834 3.86002 3.89072 3.90945 3.96860 3.97215 3.98063 4.00357 4.01112 4.03901 4.07791 4.09413 4.10566 4.13791 4.16539 4.16886 4.18262 4.19177 4.23454 4.25785 4.31117 4.33569 4.53981 4.56141 4.63552 4.84813 4.84974 4.87666 5.11961 5.13936 5.16732 5.24485 5.42136 5.44046 5.64963 5.87111 5.89574 6.34879 6.46448 6.75116 9.79727 9.84932 23.53794 23.56292 23.65343 23.77663 23.80177 23.86947 23.88276 23.92292 23.95414 23.95573 23.97196 23.98799 23.99994 24.01970 24.04387 24.08232 24.08864 24.10179 24.17115 24.18737 24.20029 24.35303 25.95803 26.02686 26.15132 26.21608 26.61444 26.70269 35.87235 49.93163 49.98696 50.02296 66.81256 215.79509 215.85614 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059527 0.146003 -0.172615 0.140480 -0.290428 -0.083579 -0.332949 0.593544 0.375404 -0.269616 -0.567452 -0.549247 -1.818861 -0.375241 0.810390 0.478885 0.869257 -0.462996 -0.302004 -0.776668 -0.101264 0.219633 0.126391 -0.462205 -0.499677 0.443497 -0.244012 -0.164201 -0.082655 0.204540 0.210149 0.167772 0.166156 0.163771 0.157544 0.172772 0.170272 0.203861 0.251990 0.202824 0.176563 0.185834 0.163201 0.196158 0.167474 0.168530 0.163247 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F O O O N C C C C C C C C C C C C C C C C C C C C C C 0.059527 0.146003 -0.172615 0.140480 -0.290428 -0.083579 -0.332949 0.593544 0.579944 -0.059467 -0.069753 -0.048659 -1.615000 -0.375241 0.810390 0.730875 0.869257 -0.462996 -0.099179 -0.600105 -0.101264 0.405467 0.126391 -0.462205 -0.336477 0.639655 -0.076538 0.004329 0.080592 0.00000 -8.68300371e-01 1.63588027e+00 -1.58779973e+00 4.55574641e+02 4.93564162e+01 4.27378292e+02 -1.12074854e+01 -2.58171185e+01 3.84618429e+02 -0.0017 -0.0008 0.0013 3.9107 8.4318 10.2684 17.2118 20.0884 25.3066 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 16.9579 19.2760 24.9883 36.0849 49.2196 53.0083 65.1761 68.3566 75.3665 79.4230 82.4452 103.0880 130.3920 144.4180 152.9731 178.2517 196.7733 210.4471 227.7167 232.8476 243.8875 247.8478 281.8856 303.1654 312.4870 323.4286 327.5174 352.5995 364.4409 385.5155 398.0033 419.1102 436.2898 442.4649 466.3646 468.9031 499.7684 504.1937 515.5273 525.8219 556.0517 576.1046 595.5548 610.6688 629.4902 644.2811 654.9037 669.7869 698.3475 720.8021 741.3840 759.8432 764.9398 781.8587 802.8695 824.0920 832.5198 837.9232 841.6712 857.8547 895.6301 907.1049 915.6631 925.5974 952.9158 970.5038 975.3912 983.3636 987.0155 997.1815 1000.5347 1005.2646 1012.3396 1018.0643 1038.1485 1043.5733 1071.2528 1103.7938 1107.2720 1126.4878 1131.3223 1154.9521 1157.9512 1175.1095 1190.3950 1209.5877 1232.9021 1236.6163 1263.9827 1269.8000 1279.0117 1311.4573 1317.3248 1320.4386 1329.8568 1339.3933 1349.3524 1366.7370 1378.7607 1413.5892 1421.3885 1446.9720 1455.2964 1474.2203 1481.2774 1481.6726 1491.4528 1504.6494 1514.7187 1525.8771 1624.6441 1631.9159 1638.4832 1645.9534 1669.8796 1686.8397 2322.6437 3026.1257 3029.9597 3081.4605 3085.6431 3092.9076 3112.3708 3141.0039 3172.9402 3179.2916 3179.5938 3183.2504 3191.4640 3192.2386 3193.4603 3196.9143 3198.9310 3205.7533 3208.1978 7.6706 9.1316 7.2353 7.4968 4.9661 8.7356 7.2887 6.8146 7.6748 8.2557 10.2221 5.9313 4.1056 5.5469 3.7924 3.1353 2.7877 2.3901 4.0295 1.7676 2.9381 6.3489 7.2544 4.7647 4.7042 4.0273 7.0790 7.9928 6.5323 5.2170 3.5371 2.9723 3.8440 6.2542 3.8469 4.5643 4.1046 3.3055 4.7137 3.4593 5.2018 6.8724 8.3871 6.7865 6.4984 6.2113 4.8179 5.3096 2.1923 5.2274 4.1746 1.6285 5.6455 4.3001 5.7627 6.3318 1.2543 1.9271 3.6037 4.5398 1.5321 1.4231 2.1347 2.9439 3.3797 2.7459 1.7649 1.3554 1.4666 1.8802 1.2904 1.6481 5.7089 2.2283 2.9044 2.0921 1.4243 1.5107 1.5635 2.0023 2.4947 2.8896 1.7391 1.1040 1.1421 2.0243 4.3512 3.0471 2.6700 1.4174 4.0532 1.6743 1.3125 3.2899 2.7522 1.5473 1.8869 1.9970 1.4105 1.2991 1.2325 1.7825 3.0147 1.0523 1.0505 2.2934 1.0919 1.1442 2.2309 3.1924 5.8278 6.5696 7.0411 6.9763 7.2316 11.2685 12.6687 1.0381 1.0391 1.1023 1.1021 1.0841 1.1009 1.0974 1.0867 1.0907 1.0895 1.0880 1.0930 1.0873 1.0904 1.0926 1.0961 1.0951 1.0960 0.0013 0.0020 0.0027 0.0058 0.0071 0.0145 0.0182 0.0188 0.0257 0.0307 0.0409 0.0371 0.0411 0.0682 0.0523 0.0587 0.0636 0.0624 0.1231 0.0565 0.1030 0.2298 0.3396 0.2580 0.2706 0.2482 0.4474 0.5855 0.5112 0.4568 0.3301 0.3076 0.4311 0.7214 0.4930 0.5913 0.6040 0.4951 0.7381 0.5635 0.9476 1.3439 1.7527 1.4911 1.5172 1.5191 1.2175 1.4034 0.6299 1.6002 1.3519 0.5540 1.9463 1.5488 2.1886 2.5335 0.5122 0.7972 1.5041 1.9684 0.7241 0.6899 1.0545 1.4860 1.8081 1.5238 0.9893 0.7722 0.8418 1.1016 0.7611 0.9813 3.4471 1.3607 1.8443 1.3424 0.9630 1.0844 1.1294 1.4970 1.8812 2.2710 1.3739 0.8982 0.9535 1.7450 3.8969 2.7454 2.5133 1.3465 3.9066 1.6966 1.3420 3.3796 2.8678 1.6354 2.0242 2.1978 1.5798 1.5295 1.4671 2.1989 3.7618 1.3474 1.3581 2.9664 1.4311 1.5263 3.0158 4.3793 9.0631 10.3083 11.1372 11.1356 11.8811 18.8913 40.2667 5.6009 5.6203 6.1667 6.1823 6.1099 6.2833 6.3792 6.4460 6.4955 6.4898 6.4958 6.5594 6.5280 6.5517 6.5795 6.6084 6.6306 6.6465 0.0066 0.4902 0.8598 0.7553 0.0059 1.5224 3.0447 0.6745 5.4072 3.4260 2.9097 4.6944 0.2279 3.4273 6.0504 1.4866 1.7790 0.5533 1.3168 0.5713 0.8708 5.1530 5.2746 2.1459 6.4871 2.7583 4.8600 3.7958 2.3582 11.1169 11.0196 0.0407 8.7388 18.0027 17.5302 9.9507 37.7718 17.5601 2.1494 5.9661 5.7813 7.7033 13.9361 40.1111 0.5334 27.2189 10.4543 18.6428 47.4228 12.4367 17.9615 139.4410 40.1511 20.9147 23.9424 70.7555 0.2090 17.6953 113.2421 99.1489 68.9833 14.2100 105.8594 12.2614 77.5864 10.0244 4.5162 0.0636 14.7924 29.0782 0.3799 60.2648 0.8133 24.2272 261.6701 21.3841 81.3926 23.0602 8.4755 217.8350 117.1936 33.7557 20.6097 4.6409 25.6534 38.2797 230.3119 300.5788 261.6247 2.8091 544.8805 47.1184 24.6964 42.8102 33.3933 18.1608 12.5436 65.2477 10.7349 10.5697 11.0169 25.6507 66.2266 2.7107 7.9762 0.9242 11.7794 10.7367 227.7988 266.1451 118.4213 43.6807 11.3028 8.7030 86.3723 967.7508 29.0898 21.9245 81.2598 20.1692 67.0358 10.6178 37.4794 18.5070 3.2742 0.1798 11.2960 6.2070 18.1226 6.6143 1.7483 3.0815 13.8920 1.0328 0.3836 0.07 -0.03 0.07 -0.01 -0.03 0.16 0.02 -0.03 0.17 0.00 0.01 -0.03 -0.05 -0.12 -0.04 -0.09 0.05 -0.02 0.06 0.12 -0.09 -0.01 -0.03 -0.02 -0.01 -0.02 0.03 -0.03 -0.05 -0.01 0.01 -0.00 -0.05 -0.02 -0.04 -0.01 -0.02 -0.03 0.07 -0.03 -0.06 -0.03 0.01 -0.03 0.10 0.00 0.01 -0.05 0.00 0.00 0.02 0.03 0.07 -0.07 -0.04 0.03 -0.02 0.06 -0.04 0.11 -0.04 0.02 0.03 0.07 -0.05 0.16 0.02 -0.02 0.12 -0.05 0.05 -0.10 -0.08 0.02 -0.18 0.00 0.10 -0.09 -0.05 0.03 -0.26 0.03 0.11 -0.16 0.01 0.08 -0.25 0.01 -0.00 0.03 -0.05 -0.08 0.00 0.01 -0.02 -0.08 0.02 0.02 -0.05 0.02 0.01 -0.04 -0.04 -0.06 0.01 -0.01 -0.03 -0.01 -0.03 -0.05 -0.04 -0.05 -0.03 0.09 -0.01 -0.02 -0.08 -0.08 0.06 -0.09 0.09 -0.06 0.14 0.11 -0.07 0.24 -0.12 -0.02 -0.19 0.02 0.13 -0.02 -0.07 0.00 -0.33 0.07 0.15 -0.15 0.03 0.09 -0.31 -0.12 0.02 0.02 -0.15 0.09 0.05 0.26 -0.02 -0.04 -0.06 -0.11 0.00 -0.03 -0.08 0.01 0.14 -0.14 -0.14 -0.10 -0.04 0.03 -0.02 -0.03 -0.04 -0.06 -0.02 -0.00 -0.04 -0.08 -0.01 0.00 -0.03 -0.06 0.01 -0.01 -0.06 -0.08 0.01 0.01 -0.04 -0.09 -0.00 -0.11 0.04 0.03 -0.04 -0.05 0.01 0.04 -0.04 0.00 -0.07 -0.05 0.02 0.05 -0.09 -0.06 0.10 0.02 0.05 0.12 -0.09 -0.07 0.18 0.02 0.04 0.19 -0.03 -0.02 0.08 -0.00 -0.05 0.04 0.06 -0.01 0.07 0.06 -0.01 -0.01 0.17 0.06 0.02 0.17 0.07 -0.02 0.23 0.10 -0.08 -0.02 0.01 -0.04 -0.09 -0.01 0.03 -0.05 -0.07 0.01 0.01 -0.07 -0.01 -0.03 -0.04 -0.00 -0.01 -0.05 0.02 0.03 -0.07 0.04 -0.03 -0.08 -0.08 0.02 0.01 -0.06 -0.01 0.03 -0.00 -0.13 -0.09 0.09 0.06 0.09 0.23 0.07 0.08 0.05 0.01 -0.05 0.10 0.01 -0.04 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3716,-.7747,1.5814;-4.4974,-1.2129,-.3877;3.75,-3.1091,-.6351;1.0426,2.4844,.1197;1.2965,2.4868,-2.1206;1.5886,-2.5122,.9101;3.0372,3.0813,2.7058;-1.8503,3.3277,-.3358;-1.7539,1.8337,-.1285;-.907,2.5112,-1.224;-1.3149,4.2297,.7603;-3.0544,3.9207,-1.0457;-2.8204,.9035,-.5256;.5631,2.5027,-1.149;-3.1631,-.203,.132;2.4668,2.2945,.2721;2.8468,.8409,.0587;2.7679,2.743,1.6362;2.0448,-.1604,.6066;3.9648,.5119,-.7059;2.3489,-1.4921,.3673;4.2869,-.8246,-.9316;3.4686,-1.8053,-.4003;.3965,-2.8656,.2733;-.3083,-3.9128,.863;-.0776,-2.2309,-.8719;-1.5087,-4.3289,.2946;-1.2851,-2.6581,-1.4261;-2.0032,-3.7042,-.8518;-1.1805,1.5432,.7422;-1.2464,2.375,-2.2429;-.9332,5.1615,.3316;-2.1327,4.4835,1.4413;-.5199,3.7654,1.3404;-3.389,3.321,-1.8932;-3.8882,4.0206,-.3443;-2.805,4.9182,-1.4188;-3.3916,1.1341,-1.4174;3.0113,2.9375,-.423;1.1656,.0792,1.1926;4.5787,1.294,-1.1359;5.1461,-1.1101,-1.5255;.0875,-4.3837,1.755;.4698,-1.4136,-1.3225;-2.0605,-5.1414,.7538;-1.6649,-2.1563,-2.3086;-2.9438,-4.022,-1.2843; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3716,-.7747,1.5814;-4.4974,-1.2129,-.3877;3.75,-3.1092,-.6351;1.0426,2.4844,.1197;1.2965,2.4868,-2.1206;1.5886,-2.5122,.9101;3.0372,3.0813,2.7058;-1.8503,3.3277,-.3358;-1.7539,1.8337,-.1285;-.907,2.5112,-1.224;-1.3149,4.2297,.7603;-3.0544,3.9207,-1.0457;-2.8204,.9035,-.5256;.5631,2.5027,-1.149;-3.1631,-.203,.132;2.4668,2.2945,.2721;2.8468,.8409,.0587;2.7679,2.743,1.6362;2.0448,-.1604,.6066;3.9648,.5119,-.7059;2.3489,-1.4921,.3673;4.2869,-.8246,-.9316;3.4686,-1.8053,-.4003;.3965,-2.8656,.2733;-.3083,-3.9128,.863;-.0776,-2.2309,-.8719;-1.5087,-4.3289,.2946;-1.2851,-2.6581,-1.4261;-2.0032,-3.7042,-.8518;-1.1805,1.5432,.7422;-1.2464,2.375,-2.2429;-.9332,5.1615,.3316;-2.1327,4.4835,1.4413;-.5199,3.7654,1.3404;-3.389,3.321,-1.8932;-3.8882,4.0206,-.3443;-2.805,4.9182,-1.4188;-3.3916,1.1341,-1.4174;3.0113,2.9375,-.423;1.1656,.0792,1.1926;4.5787,1.294,-1.1359;5.1461,-1.1101,-1.5255;.0875,-4.3837,1.755;.4698,-1.4136,-1.3225;-2.0605,-5.1414,.7538;-1.6649,-2.1563,-2.3086;-2.9438,-4.022,-1.2843; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin_beta CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 791 A 762 A 762 1222 791 112 112 3136.6916505253 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 -0.0616232890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930550 0.000000 6.916406 8.466208 0.000000 4.941137 6.679747 6.259986 0.000000 6.147975 7.089484 6.288209 2.254700 0.000000 4.376410 6.357040 2.723167 5.088114 5.853322 0.000000 6.737154 9.207677 7.070442 3.320070 5.165081 6.050670 0.000000 4.558217 5.256204 8.537354 3.047526 3.714172 6.890823 5.761951 0.000000 3.179455 4.107999 7.414941 2.881925 3.701378 5.580154 5.704866 1.511451 0.000000 4.562066 5.240182 7.322802 2.367983 2.379099 6.001476 5.596953 1.531460 1.541546 0.000000 5.180302 6.408532 9.025476 3.002350 4.261052 7.342118 4.903555 1.517125 2.593060 2.656514 0.000000 5.423517 5.373026 9.792180 4.495144 4.705468 8.170982 7.203242 1.518373 2.624512 2.574767 2.526501 0.000000 2.730767 2.703831 7.699556 4.223517 4.690387 5.759125 7.035400 2.618037 1.469773 2.594882 3.870938 3.070627 0.000000 5.177730 6.324093 6.474027 1.356448 1.217434 5.517330 4.616918 2.677040 2.618701 1.472077 3.186683 3.886845 3.793937 0.000000 1.747565 1.752287 7.538228 4.990944 5.674252 5.340089 7.473633 3.795811 2.490280 3.780906 4.843526 4.289920 1.331967 4.779738 0.000000 5.877447 7.825407 5.627527 1.444834 2.670463 4.927774 2.620630 4.480392 4.264624 3.696977 4.275994 5.904570 5.524943 2.384673 6.160523 0.000000 5.671096 7.639090 4.110968 2.441326 3.140388 3.681266 3.473148 5.329444 4.710389 4.304286 5.412591 6.747531 5.697612 3.071724 6.100351 1.517529 0.000000 6.228306 8.516447 6.353768 2.311545 4.042799 5.434605 1.153740 5.055517 4.938416 4.662570 4.432447 6.517565 6.267846 3.560368 6.790998 1.467198 2.472343 0.000000 4.564263 6.700520 3.625519 2.869923 3.873705 2.414797 3.987538 5.312919 4.352839 4.382022 5.530330 6.737009 5.107232 3.517054 5.229638 2.513289 1.395040 3.164269 0.000000 6.858349 8.642037 3.628136 3.620964 3.608503 4.171720 4.370546 6.471521 5.897779 5.291505 6.621647 7.810467 6.798820 3.966194 7.212436 2.525464 1.393763 3.448965 2.420931 0.000000 4.926711 6.893507 2.362726 4.192904 4.809310 1.383256 5.182535 6.431092 5.304743 5.400035 6.805709 7.777595 5.766983 4.631071 5.665651 3.789659 2.405462 4.440902 1.386791 2.789063 0.000000 7.117159 8.809717 2.365455 4.751891 4.617565 3.677103 5.481669 7.433862 6.648552 6.179836 7.732328 8.742160 7.325626 4.998482 7.551166 3.806660 2.414233 4.650661 2.798982 1.393222 2.426632 0.000000 6.252755 7.987981 1.354425 4.955484 5.108766 2.398182 5.806227 7.392028 6.371040 6.201324 7.787769 8.703553 6.848640 5.249819 6.843196 4.273605 2.756711 5.032341 2.397156 2.389347 1.393122 1.383368 0.000000 3.707501 5.207535 3.482886 5.391069 5.932086 1.397011 6.946726 6.616404 5.183548 5.731623 7.315074 7.726725 5.019229 5.556020 4.447487 5.559952 4.448470 6.239996 3.185319 5.009927 2.389031 4.555555 3.319006 0.000000 3.823791 5.138340 4.399944 6.580373 7.241042 2.358378 7.969080 7.499375 6.007930 6.781025 8.205195 8.517521 5.606761 6.779818 4.737858 6.825011 5.761910 7.372928 4.436569 6.348111 3.628521 5.820080 4.505781 1.393203 0.000000 3.660879 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6.917444 2.493055 3.901490 4.913510 4.900109 2.189795 1.082277 2.208555 2.689968 3.515751 2.169270 2.745425 2.711472 3.753394 4.144862 4.222385 3.650113 5.443728 4.670191 6.188763 5.842194 4.705800 5.526623 4.250406 5.898233 4.729010 5.545518 0.000000 5.080563 5.185006 7.591107 3.291444 2.548289 6.470228 6.583217 2.215796 2.240849 1.082578 3.530481 2.662953 2.755353 2.118316 3.994977 4.485440 4.940195 5.594429 5.037868 5.743656 5.890184 6.524906 6.565109 6.041058 7.075543 4.945734 7.172851 5.099086 6.282054 3.099549 0.000000 6.234572 7.338592 9.553562 3.333998 4.258970 8.098170 5.072313 2.156219 3.458320 3.073229 1.094372 2.817151 4.735744 3.391247 5.812935 4.447786 5.747223 4.609684 6.104672 6.832627 7.419198 8.042309 8.273266 8.136743 9.111343 7.538506 9.507896 8.022481 9.008124 3.649932 3.806746 0.000000 5.265547 6.433280 9.826823 3.978132 5.332314 7.941723 5.503954 2.138622 3.103178 3.534999 1.094101 2.711420 4.142292 4.230950 4.973892 5.226274 6.322666 5.204161 6.301959 7.587036 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7.914045 6.842139 3.862797 3.401352 3.404945 2.155678 2.152181 1.082985 6.179650 6.687471 9.538974 8.968403 8.567901 7.381698 8.152278 8.942321 5.177283 9.200072 6.312087 9.212576 8.601421 4.307860 4.296313 2.487396 2.483102 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3754,-.3724,1.6936;-4.6054,-.4059,-.2074;3.1495,-3.7644,-.7161;1.5264,2.2225,.126;1.707,2.1926,-2.1212;1.1812,-2.795,.8969;3.6755,2.4321,2.648;-1.1782,3.5792,-.2375;-1.3481,2.0912,-.034;-.4267,2.6106,-1.1554;-.4542,4.3624,.8414;-2.2761,4.3849,-.9088;-2.5773,1.3722,-.3975;1.0191,2.3352,-1.1269;-3.0945,.3422,.2702;2.8966,1.7767,.2332;2.9999,.2796,.0074;3.3162,2.1548,1.5873;2.0469,-.5631,.58;4.0153,-.2419,-.7923;2.0968,-1.9264,.3307;4.0825,-1.6133,-1.0286;3.1167,-2.4326,-.472;-.0744,-2.9225,.2979;-.9388,-3.8282,.9092;-.4607,-2.2054,-.8315;-2.2118,-4.0162,.3789;-1.7423,-2.4032,-1.3474;-2.6201,-3.3052,-.7511;-.8101,1.6962,.8181;-.8166,2.5444,-2.1632;.0767,5.2122,.4013;-1.1909,4.7562,1.5481;.2609,3.7581,1.3959;-2.7401,3.861,-1.7455;-3.0558,4.6301,-.1813;-1.8617,5.3229,-1.2892;-3.1246,1.708,-1.2706;3.5269,2.3146,-.4784;1.2443,-.1716,1.1935;4.7473,.4184,-1.2412;4.8567,-2.0462,-1.6494;-.6075,-4.3684,1.7881;.2116,-1.4981,-1.2988;-2.8873,-4.718,.855;-2.052,-1.8354,-2.2172;-3.6158,-3.4446,-1.1538; 0.1600787 0.1447915 0.0891950 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447470537 -2150.22447470540 -0.000000000031 -2150.22447471 2 2.143017381368e+03 -1.132838005498e+04 3.898490098866e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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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1.64512 1.64851 1.65219 1.66891 1.67049 1.67485 1.68048 1.69048 1.70031 1.70744 1.71483 1.71633 1.73090 1.73548 1.73870 1.74977 1.75405 1.76079 1.76457 1.76930 1.77219 1.79201 1.79634 1.80448 1.81553 1.81813 1.82794 1.83788 1.84147 1.84497 1.85082 1.86685 1.87186 1.88525 1.89676 1.90842 1.91783 1.92570 1.92938 1.93435 1.93662 1.94377 1.94919 1.96448 1.96723 1.97601 1.98059 1.98851 1.99378 1.99784 2.00738 2.01629 2.01877 2.02726 2.03130 2.04523 2.05048 2.05679 2.06572 2.07130 2.07594 2.08288 2.09792 2.10249 2.10695 2.11204 2.13264 2.14319 2.14663 2.15707 2.17111 2.18747 2.20268 2.20751 2.21911 2.23008 2.23550 2.24413 2.25745 2.28216 2.28331 2.30622 2.32257 2.32668 2.33830 2.33914 2.35086 2.35419 2.36227 2.38425 2.40592 2.41526 2.42034 2.42874 2.44732 2.45442 2.46384 2.47818 2.48754 2.49583 2.50256 2.51912 2.53602 2.53849 2.55150 2.56607 2.56959 2.57983 2.58866 2.60899 2.62400 2.63007 2.63822 2.64321 2.65402 2.65558 2.67366 2.69317 2.69635 2.71066 2.72728 2.72972 2.73471 2.73768 2.74340 2.75612 2.75986 2.76596 2.76870 2.77867 2.78143 2.79050 2.79257 2.80394 2.80968 2.81877 2.82365 2.82680 2.82931 2.84009 2.84389 2.85170 2.85844 2.87182 2.88523 2.88984 2.90010 2.90556 2.91129 2.92528 2.93796 2.94302 2.95392 2.95745 2.97111 2.97393 2.98164 2.99605 3.01198 3.02360 3.03865 3.05769 3.06622 3.07745 3.08254 3.09756 3.10463 3.10883 3.12093 3.12585 3.14569 3.14969 3.15900 3.17324 3.17983 3.19181 3.19751 3.21694 3.23265 3.24509 3.27020 3.30877 3.32492 3.34351 3.35779 3.37586 3.39655 3.39758 3.41019 3.42070 3.45649 3.46488 3.52754 3.55913 3.56525 3.58536 3.59864 3.63890 3.64453 3.67024 3.68972 3.70183 3.72199 3.78075 3.78573 3.79585 3.81476 3.83570 3.84834 3.86002 3.89072 3.90945 3.96860 3.97215 3.98063 4.00357 4.01112 4.03901 4.07791 4.09413 4.10566 4.13791 4.16539 4.16886 4.18262 4.19177 4.23454 4.25785 4.31117 4.33569 4.53981 4.56141 4.63552 4.84813 4.84974 4.87666 5.11961 5.13936 5.16732 5.24485 5.42136 5.44046 5.64963 5.87111 5.89574 6.34879 6.46448 6.75116 9.79727 9.84932 23.53794 23.56292 23.65343 23.77663 23.80177 23.86947 23.88276 23.92292 23.95414 23.95573 23.97196 23.98799 23.99994 24.01970 24.04387 24.08232 24.08864 24.10179 24.17115 24.18737 24.20029 24.35303 25.95803 26.02686 26.15132 26.21608 26.61444 26.70269 35.87235 49.93163 49.98696 50.02296 66.81256 215.79509 215.85614 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059527 0.146003 -0.172615 0.140480 -0.290428 -0.083579 -0.332949 0.593544 0.375404 -0.269616 -0.567452 -0.549247 -1.818861 -0.375241 0.810390 0.478885 0.869257 -0.462996 -0.302004 -0.776668 -0.101264 0.219633 0.126391 -0.462205 -0.499677 0.443497 -0.244012 -0.164201 -0.082655 0.204540 0.210149 0.167772 0.166156 0.163771 0.157544 0.172772 0.170272 0.203861 0.251990 0.202824 0.176563 0.185834 0.163201 0.196158 0.167474 0.168530 0.163247 -0.00000 -2.2070 4.1580 -4.0358 6.2006 -179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678 8.2880 3.1637 -11.4517 -6.6292 -8.8163 -9.4678 53.8664 76.2943 -29.8353 -91.6686 -25.5495 -107.5290 -67.8299 -51.4591 -3.8838 -12.5875 -7388.2354 -7080.7855 -1613.6641 -114.9624 -362.4298 11.3646 -226.4020 -147.9841 -92.8439 -2451.4198 -1681.0073 -1526.5274 -120.6071 -114.3945 -203.5717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244747 RMSD=2.775e-10 Dipole=-1.0998725,1.4506243,-1.6239234 Quadrupole=8.1052523,0.7129099,-8.8181622,-3.6680758,-4.6421462,-8.2349168 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3716376565 -0.7747132095 1.5813612691 0 -4.4974085 -1.212937308 -0.387694803 0 3.7500074361 -3.1091495938 -0.6350627712 0 1.0425747722 2.4843741321 0.1197412201 0 1.2965077099 2.4868355078 -2.1206123631 0 1.5885955243 -2.5122297931 0.9101306858 0 3.0372474234 3.0812931502 2.7058257014 0 -1.8502875165 3.3277387363 -0.3357776541 0 -1.7539294263 1.8336684901 -0.1285268893 0 -0.9070356987 2.5112173688 -1.2239999523 0 -1.3148568336 4.2297437951 0.76029273 0 -3.0543744961 3.9206804794 -1.0457435525 0 -2.8203764989 0.9034849539 -0.525620109 0 0.5631048223 2.5026721551 -1.149008396 0 -3.1630763671 -0.2029805436 0.1319720203 0 2.4667555103 2.2945014254 0.272063806 0 2.8468477167 0.840918459 0.058709209 0 2.7678921326 2.7429593155 1.636202233 0 2.0448063717 -0.1604260774 0.6065928145 0 3.964765286 0.5119326899 -0.7058854461 0 2.348939671 -1.4921283985 0.3672975155 0 4.2869213497 -0.8246027058 -0.931617252 0 3.4685717451 -1.8052577085 -0.4002727337 0 0.3964800872 -2.8656369779 0.2732610639 0 -0.3082580393 -3.9128260448 0.8629671154 0 -0.0775757017 -2.2309420594 -0.8719450099 0 -1.5087089361 -4.3288702779 0.2946419499 0 -1.2850975938 -2.6581112698 -1.4261428187 0 -2.0032267138 -3.7041830021 -0.8518485509 0 -1.1805029598 1.5431943409 0.7421801527 0 -1.2463840817 2.3749803751 -2.2429492321 0 -0.9331659782 5.1615182927 0.3316219385 0 -2.132687432 4.4835443546 1.4413180129 0 -0.5198626951 3.7653807729 1.3403898332 0 -3.3889886363 3.3210228352 -1.8931583274 0 -3.8881938365 4.0205968466 -0.3442656434 0 -2.8050395782 4.9181867079 -1.4187817397 0 -3.3915939589 1.1341242258 -1.417355615 0 3.0112640399 2.9375498433 -0.4229560456 0 1.1655854208 0.0791713128 1.192554655 0 4.5787483244 1.29397112 -1.1358631265 0 5.1460687669 -1.1100856284 -1.5254994511 0 0.0875210579 -4.3836819518 1.7550148851 0 0.4697873867 -1.4136112576 -1.3225009346 0 -2.0604675854 -5.1413806168 0.7537651606 0 -1.6649465249 -2.1562648846 -2.3085767264 0 -2.9438495341 -4.0220461521 -1.2843384032 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3716,-.7747,1.5814;-4.4974,-1.2129,-.3877;3.75,-3.1092,-.6351;1.0426,2.4844,.1197;1.2965,2.4868,-2.1206;1.5886,-2.5122,.9101;3.0372,3.0813,2.7058;-1.8503,3.3277,-.3358;-1.7539,1.8337,-.1285;-.907,2.5112,-1.224;-1.3149,4.2297,.7603;-3.0544,3.9207,-1.0457;-2.8204,.9035,-.5256;.5631,2.5027,-1.149;-3.1631,-.203,.132;2.4668,2.2945,.2721;2.8468,.8409,.0587;2.7679,2.743,1.6362;2.0448,-.1604,.6066;3.9648,.5119,-.7059;2.3489,-1.4921,.3673;4.2869,-.8246,-.9316;3.4686,-1.8053,-.4003;.3965,-2.8656,.2733;-.3083,-3.9128,.863;-.0776,-2.2309,-.8719;-1.5087,-4.3289,.2946;-1.2851,-2.6581,-1.4261;-2.0032,-3.7042,-.8518;-1.1805,1.5432,.7422;-1.2464,2.375,-2.2429;-.9332,5.1615,.3316;-2.1327,4.4835,1.4413;-.5199,3.7654,1.3404;-3.389,3.321,-1.8932;-3.8882,4.0206,-.3443;-2.805,4.9182,-1.4188;-3.3916,1.1341,-1.4174;3.0113,2.9375,-.423;1.1656,.0792,1.1926;4.5787,1.294,-1.1359;5.1461,-1.1101,-1.5255;.0875,-4.3837,1.755;.4698,-1.4136,-1.3225;-2.0605,-5.1414,.7538;-1.6649,-2.1563,-2.3086;-2.9438,-4.022,-1.2843; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyfluthrin_beta CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 791 A 762 A 762 1222 791 112 112 3136.6916505253 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 -0.0616232890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930550 0.000000 6.916406 8.466208 0.000000 4.941137 6.679747 6.259986 0.000000 6.147975 7.089484 6.288209 2.254700 0.000000 4.376410 6.357040 2.723167 5.088114 5.853322 0.000000 6.737154 9.207677 7.070442 3.320070 5.165081 6.050670 0.000000 4.558217 5.256204 8.537354 3.047526 3.714172 6.890823 5.761951 0.000000 3.179455 4.107999 7.414941 2.881925 3.701378 5.580154 5.704866 1.511451 0.000000 4.562066 5.240182 7.322802 2.367983 2.379099 6.001476 5.596953 1.531460 1.541546 0.000000 5.180302 6.408532 9.025476 3.002350 4.261052 7.342118 4.903555 1.517125 2.593060 2.656514 0.000000 5.423517 5.373026 9.792180 4.495144 4.705468 8.170982 7.203242 1.518373 2.624512 2.574767 2.526501 0.000000 2.730767 2.703831 7.699556 4.223517 4.690387 5.759125 7.035400 2.618037 1.469773 2.594882 3.870938 3.070627 0.000000 5.177730 6.324093 6.474027 1.356448 1.217434 5.517330 4.616918 2.677040 2.618701 1.472077 3.186683 3.886845 3.793937 0.000000 1.747565 1.752287 7.538228 4.990944 5.674252 5.340089 7.473633 3.795811 2.490280 3.780906 4.843526 4.289920 1.331967 4.779738 0.000000 5.877447 7.825407 5.627527 1.444834 2.670463 4.927774 2.620630 4.480392 4.264624 3.696977 4.275994 5.904570 5.524943 2.384673 6.160523 0.000000 5.671096 7.639090 4.110968 2.441326 3.140388 3.681266 3.473148 5.329444 4.710389 4.304286 5.412591 6.747531 5.697612 3.071724 6.100351 1.517529 0.000000 6.228306 8.516447 6.353768 2.311545 4.042799 5.434605 1.153740 5.055517 4.938416 4.662570 4.432447 6.517565 6.267846 3.560368 6.790998 1.467198 2.472343 0.000000 4.564263 6.700520 3.625519 2.869923 3.873705 2.414797 3.987538 5.312919 4.352839 4.382022 5.530330 6.737009 5.107232 3.517054 5.229638 2.513289 1.395040 3.164269 0.000000 6.858349 8.642037 3.628136 3.620964 3.608503 4.171720 4.370546 6.471521 5.897779 5.291505 6.621647 7.810467 6.798820 3.966194 7.212436 2.525464 1.393763 3.448965 2.420931 0.000000 4.926711 6.893507 2.362726 4.192904 4.809310 1.383256 5.182535 6.431092 5.304743 5.400035 6.805709 7.777595 5.766983 4.631071 5.665651 3.789659 2.405462 4.440902 1.386791 2.789063 0.000000 7.117159 8.809717 2.365455 4.751891 4.617565 3.677103 5.481669 7.433862 6.648552 6.179836 7.732328 8.742160 7.325626 4.998482 7.551166 3.806660 2.414233 4.650661 2.798982 1.393222 2.426632 0.000000 6.252755 7.987981 1.354425 4.955484 5.108766 2.398182 5.806227 7.392028 6.371040 6.201324 7.787769 8.703553 6.848640 5.249819 6.843196 4.273605 2.756711 5.032341 2.397156 2.389347 1.393122 1.383368 0.000000 3.707501 5.207535 3.482886 5.391069 5.932086 1.397011 6.946726 6.616404 5.183548 5.731623 7.315074 7.726725 5.019229 5.556020 4.447487 5.559952 4.448470 6.239996 3.185319 5.009927 2.389031 4.555555 3.319006 0.000000 3.823791 5.138340 4.399944 6.580373 7.241042 2.358378 7.969080 7.499375 6.007930 6.781025 8.205195 8.517521 5.606761 6.779818 4.737858 6.825011 5.761910 7.372928 4.436569 6.348111 3.628521 5.820080 4.505781 1.393203 0.000000 3.660879 4.561332 3.934178 4.946957 5.069980 2.455818 7.121967 5.859088 4.459136 4.827010 6.777575 6.836227 4.179417 4.784803 3.826329 5.316203 4.342200 6.255173 3.313249 4.887889 2.823038 4.585868 3.602616 1.392503 2.427317 0.000000 3.877154 4.371149 5.477789 7.277358 7.756065 3.643117 9.021643 7.690108 6.181916 7.032431 8.573464 8.499459 5.456266 7.283304 4.448186 7.724887 6.764115 8.372567 5.486412 7.375185 4.788928 6.882800 5.623598 2.402343 1.391822 2.794704 0.000000 3.711177 3.672308 5.116789 5.852604 5.798056 3.706422 8.288341 6.110543 4.698904 5.187075 7.226613 6.823162 3.981581 5.488747 3.461530 6.441171 5.614354 7.414597 4.632354 6.174869 4.216891 5.886740 4.937321 2.399738 2.787212 1.395607 2.408846 0.000000 3.825968 3.555656 5.787984 6.965568 7.129286 4.174507 9.170938 7.052492 5.590451 6.322289 8.125272 7.699419 4.690923 6.723051 3.817273 7.564928 6.708970 8.397596 5.574212 7.308479 5.031983 6.918404 5.809511 2.779860 2.420133 2.424660 1.396146 1.392763 0.000000 2.737832 4.458110 6.917444 2.493055 3.901490 4.913510 4.900109 2.189795 1.082277 2.208555 2.689968 3.515751 2.169270 2.745425 2.711472 3.753394 4.144862 4.222385 3.650113 5.443728 4.670191 6.188763 5.842194 4.705800 5.526623 4.250406 5.898233 4.729010 5.545518 0.000000 5.080563 5.185006 7.591107 3.291444 2.548289 6.470228 6.583217 2.215796 2.240849 1.082578 3.530481 2.662953 2.755353 2.118316 3.994977 4.485440 4.940195 5.594429 5.037868 5.743656 5.890184 6.524906 6.565109 6.041058 7.075543 4.945734 7.172851 5.099086 6.282054 3.099549 0.000000 6.234572 7.338592 9.553562 3.333998 4.258970 8.098170 5.072313 2.156219 3.458320 3.073229 1.094372 2.817151 4.735744 3.391247 5.812935 4.447786 5.747223 4.609684 6.104672 6.832627 7.419198 8.042309 8.273266 8.136743 9.111343 7.538506 9.507896 8.022481 9.008124 3.649932 3.806746 0.000000 5.265547 6.433280 9.826823 3.978132 5.332314 7.941723 5.503954 2.138622 3.103178 3.534999 1.094101 2.711420 4.142292 4.230950 4.973892 5.226274 6.322666 5.204161 6.301959 7.587036 7.546335 8.661329 8.620591 7.859485 8.611740 7.393172 8.908584 7.742350 8.503779 3.168771 4.336519 1.769160 0.000000 4.909133 6.602333 8.330268 2.360545 4.112471 6.636197 3.871101 2.184284 2.722526 2.880785 1.088192 3.484466 4.118835 2.994053 4.918815 3.496383 4.640035 3.455746 4.746361 5.906273 6.067812 7.023898 7.068913 6.778558 7.695945 6.406710 8.221211 7.035662 7.924687 2.394246 3.911696 1.771336 1.768375 0.000000 5.466474 4.904264 9.689953 4.938674 4.764607 8.164656 7.905987 2.189311 2.828350 2.695116 3.488352 1.090719 2.835131 4.103961 4.070723 6.327059 6.989017 7.120233 6.920648 7.961049 7.823037 8.776695 8.691007 7.569538 8.331608 6.544665 8.175744 6.355667 7.235895 3.870800 2.368144 3.790532 3.748130 4.345707 0.000000 5.385442 5.269052 10.452749 5.185341 5.691130 8.616644 7.625424 2.152484 3.063378 3.455353 2.808176 1.094216 3.299926 4.771348 4.311752 6.613974 7.458789 7.061026 7.320217 8.608743 8.354537 9.521210 9.384334 8.133879 8.787067 7.340367 8.705386 7.249256 7.967620 3.827464 3.645849 3.238937 2.546455 3.774765 1.771349 0.000000 6.449636 6.443441 10.393314 4.805688 4.819411 8.940859 7.383690 2.148016 3.504831 3.071459 2.728180 1.093775 4.112883 4.153539 5.362777 6.126541 7.123968 6.717299 7.308588 8.108856 8.416990 9.138538 9.252041 8.584908 9.456589 7.671254 9.493385 7.727261 8.678109 4.324286 3.094601 2.574303 2.970041 3.763512 1.765492 1.770163 0.000000 3.698145 2.791366 8.343850 4.883410 4.929776 6.596619 7.881757 2.890914 2.198269 2.847245 4.317158 2.831379 1.083825 4.193397 2.059244 6.206518 6.417390 7.060583 5.943625 7.416828 6.560177 7.939279 7.532350 5.762446 6.338654 4.754352 6.026649 4.338024 5.065232 3.117668 2.612136 5.032166 4.579899 4.772370 2.238062 3.119272 3.829253 0.000000 6.839139 8.579508 6.095351 2.091800 2.454704 5.788022 3.132190 4.877964 4.900236 4.022002 4.667458 6.176276 6.177054 2.590319 6.949342 1.092270 2.157521 2.082601 3.404624 2.621609 4.548101 4.004976 4.764858 6.403030 7.720134 6.037866 8.587547 7.125765 8.333168 4.568663 4.664379 4.590637 5.685583 4.032809 6.578129 6.984390 6.224466 6.725903 0.000000 3.659540 6.019654 4.492751 2.636486 4.097690 2.640845 3.847836 4.688761 3.653366 4.006288 4.854554 6.129864 4.418089 3.423340 4.465620 2.729109 2.166220 3.140060 1.083415 3.409804 2.133157 3.882223 3.375192 3.179390 4.268124 3.338298 5.233443 4.511778 5.341790 2.801844 4.784456 5.565628 5.508084 4.055950 6.385560 6.590701 6.782404 5.356533 3.766528 0.000000 7.744071 9.445685 4.508335 3.936766 3.628465 5.254928 4.508805 6.790350 6.434968 5.619901 6.851916 8.072936 7.434509 4.193629 7.986496 2.728339 2.152148 3.614293 3.401806 1.083254 3.872194 2.148310 3.373248 6.064597 7.415449 5.846026 8.409508 7.077281 8.269498 6.062849 6.027138 6.891490 7.865024 6.183488 8.256347 8.930298 8.230146 7.976913 2.380461 4.306617 0.000000 8.141312 9.710913 2.595789 5.697861 5.301992 4.533643 6.318140 8.370109 7.630675 7.060086 8.688048 9.632551 8.277589 5.847848 8.521264 4.690540 3.406252 5.522503 3.881430 2.167530 3.398907 1.082742 2.136211 5.373648 6.581019 5.382371 7.613117 6.615599 7.635154 7.225495 7.316001 8.929670 9.647331 8.005390 9.623778 10.456439 9.978556 8.828355 4.707053 4.964514 2.500631 0.000000 4.370615 5.972136 4.555295 7.124356 7.980360 2.543499 8.082746 8.221467 6.752342 7.576497 8.783350 9.310112 6.450682 7.488752 5.538855 7.242792 6.147177 7.614954 4.794343 6.712384 3.924392 6.125357 4.767079 2.143714 1.083557 3.400362 2.164173 3.870587 3.410085 6.145045 7.965082 9.704571 9.146334 8.182179 9.206398 9.531274 10.245226 7.253576 8.178769 4.625543 7.795129 6.860548 0.000000 4.112700 5.058376 3.755964 4.195526 4.066194 2.728248 6.559225 5.369988 4.112823 4.160484 6.274587 6.399295 4.102333 3.921235 4.096195 4.503401 3.555427 5.595738 2.787931 4.037673 2.528398 3.882040 3.161740 2.158752 3.409941 1.081960 3.876640 2.153867 3.403532 3.965989 4.259800 6.923636 7.013417 5.906975 6.134538 7.034171 7.129195 4.627118 5.118680 3.006333 4.924368 4.690516 4.294013 0.000000 4.455281 4.761752 6.310343 8.257299 8.815952 4.500283 9.869630 8.541502 7.037309 7.987754 9.400742 9.292310 6.225326 8.302724 5.098055 8.718952 7.768703 9.287334 6.456380 8.390111 5.736660 7.859035 6.559862 3.383265 2.142781 3.878846 1.084161 3.394087 2.155646 6.742256 8.132571 10.372981 9.649722 9.058035 8.965681 9.406811 10.318393 6.772564 9.611257 6.152570 9.437353 8.566245 2.488064 4.960780 0.000000 4.188044 3.549999 5.747205 5.896010 5.510347 4.590460 8.642157 5.831002 4.547538 4.851405 7.093774 6.360387 3.725053 5.292873 3.466409 6.598484 5.911297 7.695046 5.122875 6.432850 4.869565 6.252525 5.487972 3.379138 3.871021 2.142250 3.394315 1.083893 2.152334 4.819523 4.551009 7.813840 7.639866 7.049260 5.757219 6.852369 7.220763 3.821289 7.167249 5.026630 7.229323 6.935246 4.954322 2.465962 4.294798 0.000000 4.368619 3.332958 6.786948 7.758642 7.813164 5.257214 10.107045 7.490993 6.086149 6.843667 8.655990 7.947078 4.985154 7.408711 4.079125 8.461431 7.680129 9.323028 6.585926 8.283751 6.094424 7.914045 6.842139 3.862797 3.401352 3.404945 2.155678 2.152181 1.082985 6.179650 6.687471 9.538974 8.968403 8.567901 7.381698 8.152278 8.942321 5.177283 9.200072 6.312087 9.212576 8.601421 4.307860 4.296313 2.487396 2.483102 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3754,-.3724,1.6936;-4.6054,-.4059,-.2074;3.1495,-3.7644,-.7161;1.5264,2.2225,.126;1.707,2.1926,-2.1212;1.1812,-2.795,.8969;3.6755,2.4321,2.648;-1.1782,3.5792,-.2375;-1.3481,2.0912,-.034;-.4267,2.6106,-1.1554;-.4542,4.3624,.8414;-2.2761,4.3849,-.9088;-2.5773,1.3722,-.3975;1.0191,2.3352,-1.1269;-3.0945,.3422,.2702;2.8966,1.7767,.2332;2.9999,.2796,.0074;3.3162,2.1548,1.5873;2.0469,-.5631,.58;4.0153,-.2419,-.7923;2.0968,-1.9264,.3307;4.0825,-1.6133,-1.0286;3.1167,-2.4326,-.472;-.0744,-2.9225,.2979;-.9388,-3.8282,.9092;-.4607,-2.2054,-.8315;-2.2118,-4.0162,.3789;-1.7423,-2.4032,-1.3474;-2.6201,-3.3052,-.7511;-.8101,1.6962,.8181;-.8166,2.5444,-2.1632;.0767,5.2122,.4013;-1.1909,4.7562,1.5481;.2609,3.7581,1.3959;-2.7401,3.861,-1.7455;-3.0558,4.6301,-.1813;-1.8617,5.3229,-1.2892;-3.1246,1.708,-1.2706;3.5269,2.3146,-.4784;1.2443,-.1716,1.1935;4.7473,.4184,-1.2412;4.8567,-2.0462,-1.6494;-.6075,-4.3684,1.7881;.2116,-1.4981,-1.2988;-2.8873,-4.718,.855;-2.052,-1.8354,-2.2172;-3.6158,-3.4446,-1.1538; 0.1600787 0.1447915 0.0891950 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= 762 RedAO= T EigKep= 1.02D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 6.68D-07 NBFU= 761 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= 778 778 778 778 778 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22447470536 -2150.22447471 1 2.143017381385e+03 -1.132838005528e+04 3.898490099148e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.6054 269.22 0.0130 0.000 112 113 0.68583 112 115 0.12371 -2150.05523016 2 Singlet-A 4.8440 255.95 0.0082 0.000 112 113 -0.10338 112 114 -0.39401 112 115 0.56157 3 Singlet-A 4.8619 255.01 0.0338 0.000 111 113 0.64632 111 114 -0.22374 111 116 0.10284 4 Singlet-A 4.9293 251.53 0.0076 0.000 112 114 0.57249 112 115 0.38463 5 Singlet-A 5.0063 247.66 0.1225 0.000 111 113 0.25860 111 114 0.61091 111 115 0.10099 6 Singlet-A 5.1219 242.06 0.0539 0.000 108 113 0.21301 108 114 0.13076 108 115 -0.23994 109 113 0.41290 109 115 0.16758 110 113 -0.21440 110 115 -0.14944 111 116 0.14377 112 116 0.19228 7 Singlet-A 5.1412 241.16 0.0137 0.000 109 113 -0.16726 110 118 0.16459 110 119 -0.13317 112 114 -0.10496 112 116 0.55133 112 117 -0.20123 8 Singlet-A 5.1689 239.87 0.0272 0.000 111 113 -0.10170 111 115 0.26254 111 116 0.47607 111 117 0.36278 9 Singlet-A 5.2416 236.54 0.0017 0.000 111 114 -0.15382 111 115 0.63159 111 116 -0.15697 111 117 -0.18561 10 Singlet-A 5.3563 231.48 0.0060 0.000 109 113 0.16290 110 113 0.41199 112 116 0.25184 112 117 0.46993 PT69810.100S 2024-10-10T05:35:27.000 -101.56966 -101.56908 -24.70744 -19.19224 -19.17757 -19.13236 -14.33779 -10.32600 -10.29300 -10.28671 -10.27625 -10.25504 -10.24471 -10.23759 -10.21006 -10.20913 -10.20178 -10.20020 -10.19956 -10.19695 -10.19626 -10.19482 -10.17800 -10.17792 -10.17666 -10.17544 -10.17021 -10.16023 -10.15785 -9.48441 -9.48368 -7.24920 -7.24854 -7.23901 -7.23881 -7.23828 -7.23810 -1.24558 -1.13390 -1.09245 -1.04493 -0.93718 -0.92200 -0.89588 -0.88931 -0.86118 -0.84127 -0.82089 -0.78227 -0.77276 -0.75838 -0.75438 -0.74101 -0.73174 -0.69252 -0.67215 -0.65715 -0.64254 -0.61721 -0.60724 -0.60136 -0.58450 -0.56631 -0.56316 -0.55275 -0.54449 -0.52862 -0.51164 -0.50600 -0.49891 -0.49174 -0.49106 -0.48584 -0.47582 -0.46978 -0.46297 -0.45555 -0.44476 -0.43993 -0.43803 -0.43296 -0.43013 -0.42459 -0.41932 -0.41383 -0.41047 -0.40413 -0.39985 -0.39389 -0.38947 -0.38384 -0.37966 -0.37677 -0.37565 -0.36726 -0.36643 -0.36129 -0.35079 -0.34700 -0.34441 -0.34009 -0.33638 -0.33343 -0.32956 -0.32028 -0.31090 -0.29031 -0.27534 -0.26552 -0.26212 -0.24398 -0.23823 -0.04518 -0.03745 -0.03369 -0.02100 -0.01501 -0.00787 -0.00707 -0.00279 0.00338 0.01024 0.01263 0.01457 0.01711 0.02103 0.02627 0.03053 0.03241 0.03546 0.04023 0.04274 0.04924 0.05093 0.05401 0.05529 0.06053 0.06355 0.06639 0.06946 0.07232 0.07881 0.08085 0.08383 0.08637 0.08771 0.09443 0.09587 0.09724 0.09920 0.10167 0.10553 0.10701 0.10906 0.11288 0.11544 0.11908 0.12063 0.12256 0.12570 0.12970 0.13136 0.13503 0.13892 0.14068 0.14269 0.14454 0.14625 0.14811 0.15027 0.15362 0.15568 0.15739 0.15995 0.16117 0.16630 0.16941 0.17162 0.17442 0.17714 0.17898 0.18086 0.18413 0.18754 0.18956 0.19188 0.19365 0.19616 0.19830 0.20266 0.20392 0.20543 0.20652 0.21034 0.21038 0.21299 0.21441 0.21546 0.21952 0.22181 0.22344 0.22645 0.22781 0.22977 0.23175 0.23355 0.23539 0.23718 0.23815 0.24191 0.24288 0.24557 0.24602 0.25089 0.25152 0.25598 0.25691 0.25887 0.26066 0.26432 0.26635 0.26785 0.26957 0.27089 0.27408 0.27544 0.27607 0.28040 0.28200 0.28569 0.28838 0.28947 0.29217 0.29521 0.29635 0.29964 0.30054 0.30509 0.31116 0.31543 0.31637 0.31749 0.32049 0.32347 0.32505 0.32942 0.33318 0.33918 0.33977 0.34292 0.34704 0.35010 0.35395 0.35782 0.36055 0.36158 0.36556 0.36970 0.37172 0.37571 0.38035 0.38330 0.38746 0.38795 0.39428 0.39790 0.40333 0.40697 0.40797 0.41156 0.42067 0.42694 0.43270 0.43996 0.44517 0.44945 0.45990 0.46369 0.47396 0.47681 0.48305 0.48645 0.49435 0.49681 0.50582 0.51267 0.51446 0.51813 0.52659 0.53160 0.53426 0.53834 0.54372 0.54961 0.55755 0.56228 0.56499 0.57200 0.57362 0.57763 0.58454 0.58784 0.59260 0.59771 0.60134 0.60477 0.60901 0.61428 0.61850 0.62127 0.62502 0.62895 0.63749 0.64091 0.64620 0.65189 0.65406 0.66120 0.66743 0.67129 0.67650 0.67818 0.68139 0.68486 0.69189 0.69288 0.69494 0.69636 0.70309 0.70703 0.71252 0.71368 0.71657 0.72188 0.72539 0.72739 0.72923 0.73409 0.73870 0.73918 0.74532 0.74854 0.75408 0.75749 0.75982 0.76825 0.76892 0.77561 0.77892 0.78264 0.78485 0.79097 0.79319 0.79823 0.80786 0.81325 0.81731 0.82076 0.82763 0.82976 0.83807 0.84350 0.84589 0.84845 0.85413 0.85659 0.86653 0.86948 0.87389 0.87643 0.88402 0.89177 0.89697 0.90579 0.90635 0.91159 0.91598 0.92172 0.92851 0.93448 0.94538 0.94910 0.95228 0.95453 0.96109 0.96481 0.97262 0.98178 0.98980 0.99354 1.00600 1.01058 1.01116 1.01907 1.02308 1.02977 1.03536 1.03989 1.04332 1.05005 1.05375 1.06888 1.07095 1.07682 1.08419 1.08850 1.09287 1.09680 1.10791 1.11218 1.11700 1.12269 1.12967 1.13433 1.15165 1.15721 1.16440 1.17575 1.19316 1.19460 1.20150 1.21164 1.21844 1.23194 1.24546 1.25244 1.25599 1.27320 1.27816 1.28701 1.30027 1.31136 1.32045 1.32365 1.33430 1.34324 1.35665 1.36846 1.37637 1.38943 1.39696 1.39894 1.42509 1.42788 1.44208 1.44971 1.45661 1.46078 1.47356 1.47970 1.49061 1.49254 1.50265 1.50423 1.51087 1.51591 1.51997 1.52671 1.52850 1.53162 1.54191 1.55394 1.55595 1.57572 1.57708 1.58019 1.58684 1.59255 1.59559 1.59953 1.60795 1.61080 1.62256 1.62845 1.63213 1.63480 1.64512 1.64851 1.65219 1.66891 1.67049 1.67485 1.68048 1.69048 1.70031 1.70744 1.71483 1.71633 1.73090 1.73548 1.73870 1.74977 1.75405 1.76079 1.76457 1.76930 1.77219 1.79201 1.79634 1.80448 1.81553 1.81813 1.82794 1.83788 1.84147 1.84497 1.85082 1.86685 1.87186 1.88525 1.89676 1.90842 1.91783 1.92570 1.92938 1.93435 1.93662 1.94377 1.94919 1.96448 1.96723 1.97601 1.98059 1.98851 1.99378 1.99784 2.00738 2.01629 2.01877 2.02726 2.03130 2.04523 2.05048 2.05679 2.06572 2.07130 2.07594 2.08288 2.09792 2.10249 2.10695 2.11204 2.13264 2.14319 2.14663 2.15707 2.17111 2.18747 2.20268 2.20751 2.21911 2.23008 2.23550 2.24413 2.25745 2.28216 2.28331 2.30622 2.32257 2.32668 2.33830 2.33914 2.35086 2.35419 2.36227 2.38425 2.40592 2.41526 2.42034 2.42874 2.44732 2.45442 2.46384 2.47818 2.48754 2.49583 2.50256 2.51912 2.53602 2.53849 2.55150 2.56607 2.56959 2.57983 2.58866 2.60899 2.62400 2.63007 2.63822 2.64321 2.65402 2.65558 2.67366 2.69317 2.69635 2.71066 2.72728 2.72972 2.73471 2.73768 2.74340 2.75612 2.75986 2.76596 2.76870 2.77867 2.78143 2.79050 2.79257 2.80394 2.80968 2.81877 2.82365 2.82680 2.82931 2.84009 2.84389 2.85170 2.85844 2.87182 2.88523 2.88984 2.90010 2.90556 2.91129 2.92528 2.93796 2.94302 2.95392 2.95745 2.97111 2.97393 2.98164 2.99605 3.01198 3.02360 3.03865 3.05769 3.06622 3.07745 3.08254 3.09756 3.10463 3.10883 3.12093 3.12585 3.14569 3.14969 3.15900 3.17324 3.17983 3.19181 3.19751 3.21694 3.23265 3.24509 3.27020 3.30877 3.32492 3.34351 3.35779 3.37586 3.39655 3.39758 3.41019 3.42070 3.45649 3.46488 3.52754 3.55913 3.56525 3.58536 3.59864 3.63890 3.64453 3.67024 3.68972 3.70183 3.72199 3.78075 3.78573 3.79585 3.81476 3.83570 3.84834 3.86002 3.89072 3.90945 3.96860 3.97215 3.98063 4.00357 4.01112 4.03901 4.07791 4.09413 4.10566 4.13791 4.16539 4.16886 4.18262 4.19177 4.23454 4.25785 4.31117 4.33569 4.53981 4.56141 4.63552 4.84813 4.84974 4.87666 5.11961 5.13936 5.16732 5.24485 5.42136 5.44046 5.64963 5.87111 5.89574 6.34879 6.46448 6.75116 9.79727 9.84932 23.53794 23.56292 23.65343 23.77663 23.80177 23.86947 23.88276 23.92292 23.95414 23.95573 23.97196 23.98799 23.99994 24.01970 24.04387 24.08232 24.08864 24.10179 24.17115 24.18737 24.20029 24.35303 25.95803 26.02686 26.15132 26.21608 26.61444 26.70269 35.87235 49.93163 49.98696 50.02296 66.81256 215.79509 215.85614 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.059527 0.146003 -0.172615 0.140480 -0.290428 -0.083579 -0.332949 0.593544 0.375404 -0.269616 -0.567452 -0.549247 -1.818861 -0.375241 0.810390 0.478885 0.869257 -0.462996 -0.302004 -0.776668 -0.101264 0.219633 0.126391 -0.462205 -0.499677 0.443497 -0.244012 -0.164201 -0.082655 0.204540 0.210149 0.167772 0.166156 0.163771 0.157544 0.172772 0.170272 0.203861 0.251990 0.202824 0.176563 0.185834 0.163201 0.196158 0.167474 0.168530 0.163247 -0.00000 -2.2070 4.1580 -4.0358 6.2006 -179.4797 -184.6039 -199.2194 -6.6292 -8.8163 -9.4678 8.2880 3.1637 -11.4517 -6.6292 -8.8163 -9.4678 53.8664 76.2943 -29.8353 -91.6686 -25.5495 -107.5290 -67.8299 -51.4591 -3.8838 -12.5875 -7388.2354 -7080.7855 -1613.6641 -114.9624 -362.4298 11.3647 -226.4020 -147.9841 -92.8439 -2451.4198 -1681.0073 -1526.5274 -120.6071 -114.3945 -203.5717 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244747 RMSD=6.660e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3716376565 -0.7747132095 1.5813612691 0 -4.4974085 -1.212937308 -0.387694803 0 3.7500074361 -3.1091495938 -0.6350627712 0 1.0425747722 2.4843741321 0.1197412201 0 1.2965077099 2.4868355078 -2.1206123631 0 1.5885955243 -2.5122297931 0.9101306858 0 3.0372474234 3.0812931502 2.7058257014 0 -1.8502875165 3.3277387363 -0.3357776541 0 -1.7539294263 1.8336684901 -0.1285268893 0 -0.9070356987 2.5112173688 -1.2239999523 0 -1.3148568336 4.2297437951 0.76029273 0 -3.0543744961 3.9206804794 -1.0457435525 0 -2.8203764989 0.9034849539 -0.525620109 0 0.5631048223 2.5026721551 -1.149008396 0 -3.1630763671 -0.2029805436 0.1319720203 0 2.4667555103 2.2945014254 0.272063806 0 2.8468477167 0.840918459 0.058709209 0 2.7678921326 2.7429593155 1.636202233 0 2.0448063717 -0.1604260774 0.6065928145 0 3.964765286 0.5119326899 -0.7058854461 0 2.348939671 -1.4921283985 0.3672975155 0 4.2869213497 -0.8246027058 -0.931617252 0 3.4685717451 -1.8052577085 -0.4002727337 0 0.3964800872 -2.8656369779 0.2732610639 0 -0.3082580393 -3.9128260448 0.8629671154 0 -0.0775757017 -2.2309420594 -0.8719450099 0 -1.5087089361 -4.3288702779 0.2946419499 0 -1.2850975938 -2.6581112698 -1.4261428187 0 -2.0032267138 -3.7041830021 -0.8518485509 0 -1.1805029598 1.5431943409 0.7421801527 0 -1.2463840817 2.3749803751 -2.2429492321 0 -0.9331659782 5.1615182927 0.3316219385 0 -2.132687432 4.4835443546 1.4413180129 0 -0.5198626951 3.7653807729 1.3403898332 0 -3.3889886363 3.3210228352 -1.8931583274 0 -3.8881938365 4.0205968466 -0.3442656434 0 -2.8050395782 4.9181867079 -1.4187817397 0 -3.3915939589 1.1341242258 -1.417355615 0 3.0112640399 2.9375498433 -0.4229560456 0 1.1655854208 0.0791713128 1.192554655 0 4.5787483244 1.29397112 -1.1358631265 0 5.1460687669 -1.1100856284 -1.5254994511 0 0.0875210579 -4.3836819518 1.7550148851 0 0.4697873867 -1.4136112576 -1.3225009346 0 -2.0604675854 -5.1413806168 0.7537651606 0 -1.6649465249 -2.1562648846 -2.3085767264 0 -2.9438495341 -4.0220461521 -1.2843384032 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3716,-.7747,1.5814;-4.4974,-1.2129,-.3877;3.75,-3.1092,-.6351;1.0426,2.4844,.1197;1.2965,2.4868,-2.1206;1.5886,-2.5122,.9101;3.0372,3.0813,2.7058;-1.8503,3.3277,-.3358;-1.7539,1.8337,-.1285;-.907,2.5112,-1.224;-1.3149,4.2297,.7603;-3.0544,3.9207,-1.0457;-2.8204,.9035,-.5256;.5631,2.5027,-1.149;-3.1631,-.203,.132;2.4668,2.2945,.2721;2.8468,.8409,.0587;2.7679,2.743,1.6362;2.0448,-.1604,.6066;3.9648,.5119,-.7059;2.3489,-1.4921,.3673;4.2869,-.8246,-.9316;3.4686,-1.8053,-.4003;.3965,-2.8656,.2733;-.3083,-3.9128,.863;-.0776,-2.2309,-.8719;-1.5087,-4.3289,.2946;-1.2851,-2.6581,-1.4261;-2.0032,-3.7042,-.8518;-1.1805,1.5432,.7422;-1.2464,2.375,-2.2429;-.9332,5.1615,.3316;-2.1327,4.4835,1.4413;-.5199,3.7654,1.3404;-3.389,3.321,-1.8932;-3.8882,4.0206,-.3443;-2.805,4.9182,-1.4188;-3.3916,1.1341,-1.4174;3.0113,2.9375,-.423;1.1656,.0792,1.1926;4.5787,1.294,-1.1359;5.1461,-1.1101,-1.5255;.0875,-4.3837,1.755;.4698,-1.4136,-1.3225;-2.0605,-5.1414,.7538;-1.6649,-2.1563,-2.3086;-2.9438,-4.022,-1.2843; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin_beta CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1483 A 1309 A 1309 1914 1483 112 112 3136.6916505253 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 -0.0616232890 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.930550 0.000000 6.916406 8.466208 0.000000 4.941137 6.679747 6.259986 0.000000 6.147975 7.089484 6.288209 2.254700 0.000000 4.376410 6.357040 2.723167 5.088114 5.853322 0.000000 6.737154 9.207677 7.070442 3.320070 5.165081 6.050670 0.000000 4.558217 5.256204 8.537354 3.047526 3.714172 6.890823 5.761951 0.000000 3.179455 4.107999 7.414941 2.881925 3.701378 5.580154 5.704866 1.511451 0.000000 4.562066 5.240182 7.322802 2.367983 2.379099 6.001476 5.596953 1.531460 1.541546 0.000000 5.180302 6.408532 9.025476 3.002350 4.261052 7.342118 4.903555 1.517125 2.593060 2.656514 0.000000 5.423517 5.373026 9.792180 4.495144 4.705468 8.170982 7.203242 1.518373 2.624512 2.574767 2.526501 0.000000 2.730767 2.703831 7.699556 4.223517 4.690387 5.759125 7.035400 2.618037 1.469773 2.594882 3.870938 3.070627 0.000000 5.177730 6.324093 6.474027 1.356448 1.217434 5.517330 4.616918 2.677040 2.618701 1.472077 3.186683 3.886845 3.793937 0.000000 1.747565 1.752287 7.538228 4.990944 5.674252 5.340089 7.473633 3.795811 2.490280 3.780906 4.843526 4.289920 1.331967 4.779738 0.000000 5.877447 7.825407 5.627527 1.444834 2.670463 4.927774 2.620630 4.480392 4.264624 3.696977 4.275994 5.904570 5.524943 2.384673 6.160523 0.000000 5.671096 7.639090 4.110968 2.441326 3.140388 3.681266 3.473148 5.329444 4.710389 4.304286 5.412591 6.747531 5.697612 3.071724 6.100351 1.517529 0.000000 6.228306 8.516447 6.353768 2.311545 4.042799 5.434605 1.153740 5.055517 4.938416 4.662570 4.432447 6.517565 6.267846 3.560368 6.790998 1.467198 2.472343 0.000000 4.564263 6.700520 3.625519 2.869923 3.873705 2.414797 3.987538 5.312919 4.352839 4.382022 5.530330 6.737009 5.107232 3.517054 5.229638 2.513289 1.395040 3.164269 0.000000 6.858349 8.642037 3.628136 3.620964 3.608503 4.171720 4.370546 6.471521 5.897779 5.291505 6.621647 7.810467 6.798820 3.966194 7.212436 2.525464 1.393763 3.448965 2.420931 0.000000 4.926711 6.893507 2.362726 4.192904 4.809310 1.383256 5.182535 6.431092 5.304743 5.400035 6.805709 7.777595 5.766983 4.631071 5.665651 3.789659 2.405462 4.440902 1.386791 2.789063 0.000000 7.117159 8.809717 2.365455 4.751891 4.617565 3.677103 5.481669 7.433862 6.648552 6.179836 7.732328 8.742160 7.325626 4.998482 7.551166 3.806660 2.414233 4.650661 2.798982 1.393222 2.426632 0.000000 6.252755 7.987981 1.354425 4.955484 5.108766 2.398182 5.806227 7.392028 6.371040 6.201324 7.787769 8.703553 6.848640 5.249819 6.843196 4.273605 2.756711 5.032341 2.397156 2.389347 1.393122 1.383368 0.000000 3.707501 5.207535 3.482886 5.391069 5.932086 1.397011 6.946726 6.616404 5.183548 5.731623 7.315074 7.726725 5.019229 5.556020 4.447487 5.559952 4.448470 6.239996 3.185319 5.009927 2.389031 4.555555 3.319006 0.000000 3.823791 5.138340 4.399944 6.580373 7.241042 2.358378 7.969080 7.499375 6.007930 6.781025 8.205195 8.517521 5.606761 6.779818 4.737858 6.825011 5.761910 7.372928 4.436569 6.348111 3.628521 5.820080 4.505781 1.393203 0.000000 3.660879 4.561332 3.934178 4.946957 5.069980 2.455818 7.121967 5.859088 4.459136 4.827010 6.777575 6.836227 4.179417 4.784803 3.826329 5.316203 4.342200 6.255173 3.313249 4.887889 2.823038 4.585868 3.602616 1.392503 2.427317 0.000000 3.877154 4.371149 5.477789 7.277358 7.756065 3.643117 9.021643 7.690108 6.181916 7.032431 8.573464 8.499459 5.456266 7.283304 4.448186 7.724887 6.764115 8.372567 5.486412 7.375185 4.788928 6.882800 5.623598 2.402343 1.391822 2.794704 0.000000 3.711177 3.672308 5.116789 5.852604 5.798056 3.706422 8.288341 6.110543 4.698904 5.187075 7.226613 6.823162 3.981581 5.488747 3.461530 6.441171 5.614354 7.414597 4.632354 6.174869 4.216891 5.886740 4.937321 2.399738 2.787212 1.395607 2.408846 0.000000 3.825968 3.555656 5.787984 6.965568 7.129286 4.174507 9.170938 7.052492 5.590451 6.322289 8.125272 7.699419 4.690923 6.723051 3.817273 7.564928 6.708970 8.397596 5.574212 7.308479 5.031983 6.918404 5.809511 2.779860 2.420133 2.424660 1.396146 1.392763 0.000000 2.737832 4.458110 6.917444 2.493055 3.901490 4.913510 4.900109 2.189795 1.082277 2.208555 2.689968 3.515751 2.169270 2.745425 2.711472 3.753394 4.144862 4.222385 3.650113 5.443728 4.670191 6.188763 5.842194 4.705800 5.526623 4.250406 5.898233 4.729010 5.545518 0.000000 5.080563 5.185006 7.591107 3.291444 2.548289 6.470228 6.583217 2.215796 2.240849 1.082578 3.530481 2.662953 2.755353 2.118316 3.994977 4.485440 4.940195 5.594429 5.037868 5.743656 5.890184 6.524906 6.565109 6.041058 7.075543 4.945734 7.172851 5.099086 6.282054 3.099549 0.000000 6.234572 7.338592 9.553562 3.333998 4.258970 8.098170 5.072313 2.156219 3.458320 3.073229 1.094372 2.817151 4.735744 3.391247 5.812935 4.447786 5.747223 4.609684 6.104672 6.832627 7.419198 8.042309 8.273266 8.136743 9.111343 7.538506 9.507896 8.022481 9.008124 3.649932 3.806746 0.000000 5.265547 6.433280 9.826823 3.978132 5.332314 7.941723 5.503954 2.138622 3.103178 3.534999 1.094101 2.711420 4.142292 4.230950 4.973892 5.226274 6.322666 5.204161 6.301959 7.587036 7.546335 8.661329 8.620591 7.859485 8.611740 7.393172 8.908584 7.742350 8.503779 3.168771 4.336519 1.769160 0.000000 4.909133 6.602333 8.330268 2.360545 4.112471 6.636197 3.871101 2.184284 2.722526 2.880785 1.088192 3.484466 4.118835 2.994053 4.918815 3.496383 4.640035 3.455746 4.746361 5.906273 6.067812 7.023898 7.068913 6.778558 7.695945 6.406710 8.221211 7.035662 7.924687 2.394246 3.911696 1.771336 1.768375 0.000000 5.466474 4.904264 9.689953 4.938674 4.764607 8.164656 7.905987 2.189311 2.828350 2.695116 3.488352 1.090719 2.835131 4.103961 4.070723 6.327059 6.989017 7.120233 6.920648 7.961049 7.823037 8.776695 8.691007 7.569538 8.331608 6.544665 8.175744 6.355667 7.235895 3.870800 2.368144 3.790532 3.748130 4.345707 0.000000 5.385442 5.269052 10.452749 5.185341 5.691130 8.616644 7.625424 2.152484 3.063378 3.455353 2.808176 1.094216 3.299926 4.771348 4.311752 6.613974 7.458789 7.061026 7.320217 8.608743 8.354537 9.521210 9.384334 8.133879 8.787067 7.340367 8.705386 7.249256 7.967620 3.827464 3.645849 3.238937 2.546455 3.774765 1.771349 0.000000 6.449636 6.443441 10.393314 4.805688 4.819411 8.940859 7.383690 2.148016 3.504831 3.071459 2.728180 1.093775 4.112883 4.153539 5.362777 6.126541 7.123968 6.717299 7.308588 8.108856 8.416990 9.138538 9.252041 8.584908 9.456589 7.671254 9.493385 7.727261 8.678109 4.324286 3.094601 2.574303 2.970041 3.763512 1.765492 1.770163 0.000000 3.698145 2.791366 8.343850 4.883410 4.929776 6.596619 7.881757 2.890914 2.198269 2.847245 4.317158 2.831379 1.083825 4.193397 2.059244 6.206518 6.417390 7.060583 5.943625 7.416828 6.560177 7.939279 7.532350 5.762446 6.338654 4.754352 6.026649 4.338024 5.065232 3.117668 2.612136 5.032166 4.579899 4.772370 2.238062 3.119272 3.829253 0.000000 6.839139 8.579508 6.095351 2.091800 2.454704 5.788022 3.132190 4.877964 4.900236 4.022002 4.667458 6.176276 6.177054 2.590319 6.949342 1.092270 2.157521 2.082601 3.404624 2.621609 4.548101 4.004976 4.764858 6.403030 7.720134 6.037866 8.587547 7.125765 8.333168 4.568663 4.664379 4.590637 5.685583 4.032809 6.578129 6.984390 6.224466 6.725903 0.000000 3.659540 6.019654 4.492751 2.636486 4.097690 2.640845 3.847836 4.688761 3.653366 4.006288 4.854554 6.129864 4.418089 3.423340 4.465620 2.729109 2.166220 3.140060 1.083415 3.409804 2.133157 3.882223 3.375192 3.179390 4.268124 3.338298 5.233443 4.511778 5.341790 2.801844 4.784456 5.565628 5.508084 4.055950 6.385560 6.590701 6.782404 5.356533 3.766528 0.000000 7.744071 9.445685 4.508335 3.936766 3.628465 5.254928 4.508805 6.790350 6.434968 5.619901 6.851916 8.072936 7.434509 4.193629 7.986496 2.728339 2.152148 3.614293 3.401806 1.083254 3.872194 2.148310 3.373248 6.064597 7.415449 5.846026 8.409508 7.077281 8.269498 6.062849 6.027138 6.891490 7.865024 6.183488 8.256347 8.930298 8.230146 7.976913 2.380461 4.306617 0.000000 8.141312 9.710913 2.595789 5.697861 5.301992 4.533643 6.318140 8.370109 7.630675 7.060086 8.688048 9.632551 8.277589 5.847848 8.521264 4.690540 3.406252 5.522503 3.881430 2.167530 3.398907 1.082742 2.136211 5.373648 6.581019 5.382371 7.613117 6.615599 7.635154 7.225495 7.316001 8.929670 9.647331 8.005390 9.623778 10.456439 9.978556 8.828355 4.707053 4.964514 2.500631 0.000000 4.370615 5.972136 4.555295 7.124356 7.980360 2.543499 8.082746 8.221467 6.752342 7.576497 8.783350 9.310112 6.450682 7.488752 5.538855 7.242792 6.147177 7.614954 4.794343 6.712384 3.924392 6.125357 4.767079 2.143714 1.083557 3.400362 2.164173 3.870587 3.410085 6.145045 7.965082 9.704571 9.146334 8.182179 9.206398 9.531274 10.245226 7.253576 8.178769 4.625543 7.795129 6.860548 0.000000 4.112700 5.058376 3.755964 4.195526 4.066194 2.728248 6.559225 5.369988 4.112823 4.160484 6.274587 6.399295 4.102333 3.921235 4.096195 4.503401 3.555427 5.595738 2.787931 4.037673 2.528398 3.882040 3.161740 2.158752 3.409941 1.081960 3.876640 2.153867 3.403532 3.965989 4.259800 6.923636 7.013417 5.906975 6.134538 7.034171 7.129195 4.627118 5.118680 3.006333 4.924368 4.690516 4.294013 0.000000 4.455281 4.761752 6.310343 8.257299 8.815952 4.500283 9.869630 8.541502 7.037309 7.987754 9.400742 9.292310 6.225326 8.302724 5.098055 8.718952 7.768703 9.287334 6.456380 8.390111 5.736660 7.859035 6.559862 3.383265 2.142781 3.878846 1.084161 3.394087 2.155646 6.742256 8.132571 10.372981 9.649722 9.058035 8.965681 9.406811 10.318393 6.772564 9.611257 6.152570 9.437353 8.566245 2.488064 4.960780 0.000000 4.188044 3.549999 5.747205 5.896010 5.510347 4.590460 8.642157 5.831002 4.547538 4.851405 7.093774 6.360387 3.725053 5.292873 3.466409 6.598484 5.911297 7.695046 5.122875 6.432850 4.869565 6.252525 5.487972 3.379138 3.871021 2.142250 3.394315 1.083893 2.152334 4.819523 4.551009 7.813840 7.639866 7.049260 5.757219 6.852369 7.220763 3.821289 7.167249 5.026630 7.229323 6.935246 4.954322 2.465962 4.294798 0.000000 4.368619 3.332958 6.786948 7.758642 7.813164 5.257214 10.107045 7.490993 6.086149 6.843667 8.655990 7.947078 4.985154 7.408711 4.079125 8.461431 7.680129 9.323028 6.585926 8.283751 6.094424 7.914045 6.842139 3.862797 3.401352 3.404945 2.155678 2.152181 1.082985 6.179650 6.687471 9.538974 8.968403 8.567901 7.381698 8.152278 8.942321 5.177283 9.200072 6.312087 9.212576 8.601421 4.307860 4.296313 2.487396 2.483102 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3754,-.3724,1.6936;-4.6054,-.4059,-.2074;3.1495,-3.7644,-.7161;1.5264,2.2225,.126;1.707,2.1926,-2.1212;1.1812,-2.795,.8969;3.6755,2.4321,2.648;-1.1782,3.5792,-.2375;-1.3481,2.0912,-.034;-.4267,2.6106,-1.1554;-.4542,4.3624,.8414;-2.2761,4.3849,-.9088;-2.5773,1.3722,-.3975;1.0191,2.3352,-1.1269;-3.0945,.3422,.2702;2.8966,1.7767,.2332;2.9999,.2796,.0074;3.3162,2.1548,1.5873;2.0469,-.5631,.58;4.0153,-.2419,-.7923;2.0968,-1.9264,.3307;4.0825,-1.6133,-1.0286;3.1167,-2.4326,-.472;-.0744,-2.9225,.2979;-.9388,-3.8282,.9092;-.4607,-2.2054,-.8315;-2.2118,-4.0162,.3789;-1.7423,-2.4032,-1.3474;-2.6201,-3.3052,-.7511;-.8101,1.6962,.8181;-.8166,2.5444,-2.1632;.0767,5.2122,.4013;-1.1909,4.7562,1.5481;.2609,3.7581,1.3959;-2.7401,3.861,-1.7455;-3.0558,4.6301,-.1813;-1.8617,5.3229,-1.2892;-3.1246,1.708,-1.2706;3.5269,2.3146,-.4784;1.2443,-.1716,1.1935;4.7473,.4184,-1.2412;4.8567,-2.0462,-1.6494;-.6075,-4.3684,1.7881;.2116,-1.4981,-1.2988;-2.8873,-4.718,.855;-2.052,-1.8354,-2.2172;-3.6158,-3.4446,-1.1538; 0.1600787 0.1447915 0.0891950 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= 1309 RedAO= T EigKep= 1.05D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.61D-07 NBFU= 1303 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= 1443 1443 1443 1443 1443 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22955400060 -2150.31830799452 -0.088753993916 -2150.31803086417 0.000277130348 -2150.31887992017 -0.000849055999 -2150.31893335456 -0.000053434388 -2150.31893826545 -0.000004910890 -2150.31893924009 -0.000000974644 -2150.31893931005 -0.000000069957 -2150.31893932843 -0.000000018377 -2150.31893932922 -0.000000000796 -2150.31893932965 -0.000000000428 -2150.31893932915 0.000000000501 -2150.31893932972 -0.000000000575 -2150.31893933 13 2.142604895805e+03 -1.132854008647e+04 3.898968151299e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 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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0.63068 0.63308 0.63889 0.64047 0.64345 0.64566 0.64827 0.65035 0.65782 0.65887 0.65931 0.66255 0.66600 0.66922 0.67157 0.67605 0.68011 0.68338 0.68692 0.68919 0.69747 0.69881 0.70379 0.70553 0.70965 0.71191 0.71624 0.72070 0.72370 0.72612 0.72742 0.73251 0.73446 0.73473 0.73844 0.74757 0.74944 0.75439 0.75821 0.76093 0.76527 0.76790 0.77278 0.77441 0.78161 0.78463 0.78627 0.79008 0.79129 0.79768 0.80177 0.80743 0.81557 0.81639 0.81847 0.82001 0.82361 0.82829 0.83415 0.83502 0.84161 0.84976 0.85222 0.85317 0.85803 0.86472 0.86737 0.87326 0.87855 0.88267 0.88373 0.89181 0.89531 0.89902 0.90369 0.91119 0.91339 0.92229 0.92662 0.92777 0.93040 0.93754 0.94510 0.94543 0.95386 0.96137 0.96417 0.96499 0.97344 0.98546 0.99179 0.99549 0.99940 1.00222 1.00622 1.01096 1.01245 1.01363 1.02025 1.02531 1.02785 1.03110 1.03353 1.04072 1.04568 1.05217 1.05333 1.06342 1.07229 1.07514 1.08121 1.08791 1.09040 1.09525 1.09823 1.10185 1.10772 1.11344 1.11375 1.11814 1.12204 1.12529 1.13164 1.13981 1.14403 1.14812 1.15166 1.15505 1.15872 1.16561 1.16746 1.16947 1.17709 1.17985 1.18240 1.18573 1.19127 1.19394 1.19793 1.19949 1.20179 1.20472 1.21011 1.21147 1.21685 1.21894 1.22760 1.22977 1.23284 1.23376 1.23874 1.24199 1.24637 1.25010 1.25376 1.25801 1.26054 1.26478 1.26724 1.27113 1.27449 1.27782 1.28117 1.28590 1.28746 1.29306 1.29567 1.30107 1.30432 1.30866 1.30983 1.31377 1.32096 1.32271 1.32840 1.33018 1.33537 1.33937 1.34084 1.34283 1.34331 1.34805 1.35117 1.35746 1.35856 1.36075 1.36424 1.36975 1.37006 1.37294 1.38299 1.38527 1.39065 1.39164 1.39581 1.39757 1.40149 1.40338 1.40646 1.41166 1.41337 1.41786 1.42033 1.42576 1.42862 1.43397 1.43906 1.44124 1.44417 1.44777 1.45166 1.45388 1.45816 1.46404 1.46852 1.47424 1.47721 1.48020 1.48580 1.48785 1.49227 1.49474 1.49753 1.50374 1.51184 1.51476 1.51861 1.52258 1.52476 1.52834 1.53671 1.54157 1.54834 1.55073 1.55696 1.56068 1.56399 1.56657 1.57048 1.57543 1.58379 1.58707 1.59517 1.59780 1.60084 1.60570 1.60814 1.61837 1.62854 1.63085 1.63162 1.64219 1.64345 1.64807 1.64908 1.65965 1.66462 1.66722 1.67633 1.67909 1.68737 1.68760 1.69407 1.70261 1.71170 1.71546 1.72026 1.72448 1.73892 1.74098 1.74551 1.75342 1.75860 1.76413 1.77633 1.78116 1.79644 1.79814 1.80026 1.80313 1.80983 1.81693 1.81992 1.83029 1.84311 1.84728 1.85646 1.86162 1.87210 1.87580 1.88108 1.88153 1.89089 1.89421 1.90289 1.90764 1.92169 1.92481 1.93712 1.94384 1.95477 1.96439 1.96586 1.96975 1.97860 1.98319 1.98801 1.99756 2.00533 2.00767 2.01744 2.01994 2.03462 2.04046 2.04664 2.05054 2.06096 2.06555 2.06634 2.07743 2.07988 2.08288 2.09027 2.09732 2.10876 2.10988 2.11540 2.12199 2.13171 2.13753 2.13909 2.14174 2.14772 2.15798 2.16567 2.17054 2.17830 2.18422 2.19214 2.19562 2.20835 2.21325 2.21946 2.22572 2.23004 2.23531 2.23915 2.25282 2.26456 2.27248 2.27971 2.29669 2.30066 2.31452 2.31795 2.33377 2.34253 2.35362 2.36431 2.37226 2.37733 2.38101 2.38854 2.39798 2.40657 2.40989 2.41068 2.41943 2.42113 2.42526 2.43523 2.44576 2.45399 2.45963 2.46558 2.46919 2.47364 2.48812 2.49304 2.50553 2.51260 2.52226 2.53012 2.53681 2.54840 2.55772 2.56421 2.56980 2.59417 2.60196 2.60505 2.61991 2.63930 2.64803 2.66470 2.66758 2.67846 2.69977 2.70311 2.72292 2.73375 2.73979 2.75729 2.76942 2.77362 2.77919 2.79206 2.79415 2.79866 2.81115 2.81632 2.82463 2.83166 2.83460 2.83822 2.84271 2.84743 2.85889 2.86142 2.86267 2.87407 2.87547 2.88135 2.88495 2.89389 2.89725 2.90183 2.90784 2.91122 2.92047 2.92978 2.93659 2.94010 2.94486 2.94920 2.95240 2.95298 2.95630 2.96202 2.97278 2.97833 2.98049 2.98583 2.99560 3.00064 3.00677 3.00841 3.01083 3.02228 3.02525 3.03354 3.03883 3.04448 3.05193 3.05810 3.06432 3.07366 3.07702 3.08272 3.08928 3.09486 3.09699 3.10379 3.11493 3.12000 3.12869 3.13920 3.14556 3.15285 3.15857 3.15995 3.16388 3.17539 3.18060 3.18282 3.19360 3.19740 3.20604 3.20948 3.21517 3.23015 3.23349 3.23534 3.24198 3.25133 3.25500 3.25674 3.27011 3.27120 3.27575 3.28502 3.29150 3.29614 3.29894 3.30749 3.31447 3.31859 3.32170 3.32820 3.33227 3.33383 3.33733 3.35076 3.35242 3.35662 3.36320 3.37881 3.38510 3.39431 3.39731 3.40857 3.41151 3.41675 3.42068 3.42621 3.43170 3.44160 3.44744 3.45188 3.46080 3.46459 3.47930 3.48460 3.48937 3.49336 3.50512 3.51577 3.52379 3.52770 3.53593 3.54064 3.54927 3.56126 3.56528 3.56889 3.57384 3.58131 3.59508 3.59816 3.60251 3.61245 3.61310 3.61993 3.62358 3.63901 3.64207 3.64688 3.65203 3.66006 3.66844 3.67655 3.67853 3.68140 3.68764 3.69933 3.70668 3.71748 3.72523 3.73111 3.74721 3.74749 3.76161 3.76405 3.77239 3.77522 3.77805 3.78804 3.79672 3.80799 3.81528 3.82672 3.83562 3.84275 3.84598 3.85730 3.86490 3.88293 3.88362 3.89706 3.90392 3.91954 3.92243 3.94890 3.95660 3.96580 3.97676 3.99694 4.00287 4.00791 4.01797 4.04307 4.06589 4.06908 4.07479 4.08457 4.11889 4.12511 4.13509 4.15149 4.17883 4.18919 4.19524 4.20477 4.21148 4.21422 4.22493 4.23096 4.23618 4.24450 4.26079 4.27151 4.27627 4.28602 4.30384 4.30938 4.31820 4.32532 4.33829 4.34187 4.34514 4.35290 4.35561 4.36101 4.36253 4.36808 4.37347 4.38001 4.38102 4.38898 4.39338 4.39856 4.40125 4.40932 4.41846 4.42183 4.42444 4.43077 4.44281 4.44826 4.45319 4.47294 4.48331 4.48845 4.49493 4.49858 4.50868 4.51213 4.52328 4.52759 4.53274 4.54660 4.55500 4.57387 4.57448 4.57738 4.58471 4.58974 4.59576 4.60083 4.60673 4.61603 4.62498 4.63515 4.65507 4.65713 4.66357 4.69540 4.70297 4.71251 4.72123 4.73573 4.74667 4.75430 4.75830 4.76267 4.77535 4.78428 4.78864 4.79973 4.81663 4.82800 4.85214 4.86477 4.89873 4.90498 4.92635 4.93200 4.94855 4.95403 4.97163 4.99465 5.01510 5.03176 5.08943 5.09304 5.13282 5.16026 5.19083 5.20019 5.21353 5.21930 5.22398 5.23045 5.24770 5.25454 5.26596 5.28497 5.29128 5.31062 5.31873 5.32904 5.34795 5.35090 5.36459 5.37159 5.41283 5.42004 5.45356 5.47341 5.50078 5.50988 5.53106 5.56271 5.57288 5.58412 5.59956 5.62049 5.65308 5.65433 5.67386 5.68991 5.71852 5.71926 5.73612 5.75878 5.77476 5.79323 5.79929 5.81384 5.83562 5.84736 5.85378 5.86180 5.86996 5.87520 5.88558 5.90242 5.90878 5.93978 5.96013 5.97657 5.99100 6.00617 6.02180 6.03354 6.08370 6.13672 6.21532 6.29316 6.31313 6.33573 6.41117 6.48312 6.52657 6.53549 6.61142 6.62307 6.66265 6.68420 6.71676 6.75179 6.76071 6.79111 6.88774 6.91781 6.92851 6.94093 7.04535 7.06223 7.10670 7.11131 7.11976 7.12203 7.13597 7.15084 7.16083 7.18227 7.19234 7.20486 7.21699 7.23162 7.24465 7.24811 7.25818 7.26487 7.28191 7.29014 7.29428 7.30894 7.31904 7.31944 7.32682 7.32853 7.34031 7.34525 7.36010 7.36712 7.38818 7.40137 7.40660 7.41829 7.43070 7.44718 7.46246 7.46775 7.46906 7.47834 7.49621 7.49955 7.50971 7.51909 7.53449 7.54634 7.55811 7.56652 7.59475 7.61741 7.62860 7.63422 7.63533 7.63933 7.66282 7.67425 7.68793 7.69444 7.70276 7.71299 7.72082 7.73192 7.74945 7.77945 7.80696 7.83718 7.85970 7.86721 7.91052 7.91623 7.92521 7.96220 7.96425 7.96593 7.96873 7.97638 7.98600 7.99610 8.01509 8.03263 8.04674 8.05336 8.11713 8.12467 8.12961 8.15217 8.17411 8.21280 8.22108 8.25834 8.27533 8.29231 8.30208 8.30898 8.31989 8.33874 8.36474 8.41522 8.44579 8.47368 8.49167 8.52197 8.54789 8.60451 8.61678 8.68453 8.69746 8.73429 8.80847 8.96944 9.02963 9.38649 9.39292 10.06329 10.10193 10.19626 10.20255 10.88618 10.89494 11.17646 14.41853 14.45205 14.45823 14.49617 14.50370 14.51738 14.59614 14.63673 14.68543 14.80210 14.98155 15.02338 15.10546 15.13364 15.23752 19.33459 19.36326 19.39418 19.49043 19.74662 24.05087 24.07606 24.09015 24.33571 24.45334 24.58445 24.62215 24.65500 24.75835 24.97534 24.97662 24.98451 25.00308 25.15197 25.24668 25.38419 25.39361 25.41237 25.43088 25.71828 25.80950 25.81421 26.25365 26.46670 26.65491 26.75241 27.93989 28.42011 37.01042 50.24658 50.30647 50.49807 67.03521 216.08690 216.13830 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 F O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.786489 -0.724271 -0.564795 -0.319051 -0.780628 -0.832181 -1.147954 0.393488 0.171107 -0.415980 -0.520607 -0.488061 0.104669 0.682281 0.693322 0.920132 0.437436 0.643622 -0.339476 -0.383296 0.691370 -0.237547 0.244411 0.285657 -0.344456 -0.263503 -0.138872 0.283762 -0.295839 0.189945 0.159722 0.158227 0.153914 0.189811 0.169542 0.161827 0.153914 0.182155 0.184383 0.201582 0.166822 0.173994 0.156905 0.198701 0.156718 0.126852 0.146734 -0.00000 -2.2060 3.9500 -3.9139 5.9823 -179.6640 -183.5116 -198.7433 -7.3393 -8.8618 -9.4788 7.6423 3.7947 -11.4370 -7.3393 -8.8618 -9.4788 51.8334 72.1022 -29.6927 -88.4156 -26.8855 -105.6919 -67.4734 -51.8793 -3.9082 -13.2138 -7387.2194 -7057.4228 -1611.0266 -123.4165 -361.6619 -2.7120 -223.5143 -149.1207 -93.2442 -2445.6124 -1678.3932 -1523.6371 -121.1855 -114.8193 -203.7329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2024-10-10T00:00:00.000 0 Single Point Cyfluthrin_beta CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3189393 RMSD=2.147e-09 Dipole=-1.0861764,1.3702193,-1.5754947 Quadrupole=7.8470905,0.9623946,-8.8094851,-4.3298275,-4.6822356,-8.2701106 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.3716376565 -0.7747132095 1.5813612691 0 -4.4974085 -1.212937308 -0.387694803 0 3.7500074361 -3.1091495938 -0.6350627712 0 1.0425747722 2.4843741321 0.1197412201 0 1.2965077099 2.4868355078 -2.1206123631 0 1.5885955243 -2.5122297931 0.9101306858 0 3.0372474234 3.0812931502 2.7058257014 0 -1.8502875165 3.3277387363 -0.3357776541 0 -1.7539294263 1.8336684901 -0.1285268893 0 -0.9070356987 2.5112173688 -1.2239999523 0 -1.3148568336 4.2297437951 0.76029273 0 -3.0543744961 3.9206804794 -1.0457435525 0 -2.8203764989 0.9034849539 -0.525620109 0 0.5631048223 2.5026721551 -1.149008396 0 -3.1630763671 -0.2029805436 0.1319720203 0 2.4667555103 2.2945014254 0.272063806 0 2.8468477167 0.840918459 0.058709209 0 2.7678921326 2.7429593155 1.636202233 0 2.0448063717 -0.1604260774 0.6065928145 0 3.964765286 0.5119326899 -0.7058854461 0 2.348939671 -1.4921283985 0.3672975155 0 4.2869213497 -0.8246027058 -0.931617252 0 3.4685717451 -1.8052577085 -0.4002727337 0 0.3964800872 -2.8656369779 0.2732610639 0 -0.3082580393 -3.9128260448 0.8629671154 0 -0.0775757017 -2.2309420594 -0.8719450099 0 -1.5087089361 -4.3288702779 0.2946419499 0 -1.2850975938 -2.6581112698 -1.4261428187 0 -2.0032267138 -3.7041830021 -0.8518485509 0 -1.1805029598 1.5431943409 0.7421801527 0 -1.2463840817 2.3749803751 -2.2429492321 0 -0.9331659782 5.1615182927 0.3316219385 0 -2.132687432 4.4835443546 1.4413180129 0 -0.5198626951 3.7653807729 1.3403898332 0 -3.3889886363 3.3210228352 -1.8931583274 0 -3.8881938365 4.0205968466 -0.3442656434 0 -2.8050395782 4.9181867079 -1.4187817397 0 -3.3915939589 1.1341242258 -1.417355615 0 3.0112640399 2.9375498433 -0.4229560456 0 1.1655854208 0.0791713128 1.192554655 0 4.5787483244 1.29397112 -1.1358631265 0 5.1460687669 -1.1100856284 -1.5254994511 0 0.0875210579 -4.3836819518 1.7550148851 0 0.4697873867 -1.4136112576 -1.3225009346 0 -2.0604675854 -5.1413806168 0.7537651606 0 -1.6649465249 -2.1562648846 -2.3085767264 0 -2.9438495341 -4.0220461521 -1.2843384032