Gaussian 16 GINC-FLAMENCA ALCAMI Optimization cinidon-ethyl CONF28 water EM64L-G16RevC.01 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 690 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H17Cl2NO4)] C1[X(C19H17Cl2NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.11359999999974 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;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8083,3.249,-.4701;-1.7968,-1.8041,-1.372;3.3647,1.6962,1.7312;2.0379,-1.1489,-1.5591;-5.0554,-.768,.4275;-4.4193,-2.6699,-.5616;2.3455,.4445,.082;6.5867,-1.4123,.9044;6.4298,-1.7729,-.5722;5.8525,-.1177,1.2567;4.967,-2.0202,-.9438;4.5167,-.1158,.6123;4.124,-.9574,-.3447;3.3972,.807,.9186;2.7287,-.6274,-.721;1.1133,1.1196,-.0217;-.0677,.4106,.1212;1.0857,2.4825,-.2877;-1.3021,1.0403,-.0286;-.1296,3.1337,-.3986;-1.3065,2.4153,-.2751;-2.5624,.3134,.1146;-2.8701,-.8841,-.3881;-4.1898,-1.5466,-.1873;-6.3811,-1.286,.6658;-7.205,-.1789,1.2687;6.4171,.7549,.9129;5.7541,-.0053,2.3388;4.6332,-2.996,-.5772;4.8361,-2.0433,-2.028;6.1924,-2.2269,1.5179;7.6428,-1.3123,1.1567;6.823,-.9589,-1.1876;7.0213,-2.6581,-.8075;-.031,-.6374,.3818;2.0032,3.0392,-.421;-.1563,4.1951,-.6021;-3.3402,.8116,.6807;-6.8124,-1.6218,-.2784;-6.3161,-2.1426,1.3386;-7.2779,.6784,.5995;-8.2145,-.5498,1.4441;-6.8018,.1544,2.2247; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484907/Gau-2716119.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484907/" 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 cinidon-ethyl 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 -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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7287 1.7224 1.205 1.2049 1.3167 1.4431 1.206 1.3919 1.393 1.4089 1.528 1.5294 1.0934 1.0904 1.5294 1.0936 1.0903 1.4831 1.0947 1.0923 1.483 1.0945 1.0923 1.3335 1.4828 1.4824 1.3849 1.3889 1.3938 1.0805 1.3833 1.0814 1.3969 1.4619 1.3844 1.0811 1.3346 1.0834 1.4902 1.506 1.091 1.0912 1.09 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.9568 109.8186 125.4707 124.5318 111.906 109.233 110.1584 109.1661 109.5168 106.7175 111.7859 109.3448 110.1457 109.117 109.5799 106.7309 109.4726 110.7809 111.0083 109.0919 110.4344 105.9946 109.2482 110.7619 111.0564 109.284 110.3652 106.0806 125.1837 126.2324 108.5836 125.0879 126.3046 108.593 125.2507 128.2348 106.5114 125.1966 128.306 106.4921 119.5395 120.1067 120.345 120.8565 119.4963 119.6207 119.6556 120.7976 119.5427 117.8048 121.8902 120.2646 119.6989 119.9362 120.3518 119.8252 118.5681 121.5911 127.4429 116.1952 116.3542 123.4178 113.0347 123.528 124.7924 112.4679 122.7385 107.746 109.3164 109.1961 110.8886 111.2735 108.3914 111.6523 108.7228 111.9402 107.7273 108.8338 107.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 -0.4888 179.1166 -175.3166 -54.7279 63.6996 -179.5967 -0.2003 5.0964 -175.5072 -178.8773 0.3456 -3.5167 175.7062 -127.3204 53.7575 58.0408 -120.8813 -61.9787 58.9592 175.9454 59.0233 179.9612 -63.0526 175.9348 -63.1273 53.8589 43.3233 -77.0243 165.4958 -77.7174 161.9349 44.455 165.7764 45.4287 -72.0512 44.6646 -75.7646 166.6304 -76.4056 163.1652 45.5603 167.0646 46.6354 -70.9696 -13.1849 166.5921 108.188 -72.035 -135.7002 44.0768 -14.6078 163.8469 106.722 -74.8232 -136.9891 41.4657 -1.2524 -179.9385 178.9374 0.2512 -0.4772 -179.8496 179.3305 -0.0419 0.1518 -179.039 178.8177 -0.373 -177.4407 4.4409 1.4788 -176.6396 179.4573 0.2001 0.5439 -178.7133 -2.4278 179.8789 175.6882 -2.0051 -1.527 179.7834 177.7396 -0.95 179.9746 1.4376 -2.2929 179.17 -44.3753 136.682 137.9871 -40.9556 -178.0309 0.524 0.6532 179.2081 -1.6715 -179.9525 177.2698 -1.0113 -172.3275 7.2873 6.1134 -174.2718 60.5963 179.3115 -61.7043 -58.9994 59.7158 178.6999 -179.7289 -61.0138 57.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 716 A 690 A 1106 716 2535.5927560815 43 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= 690 RedAO= T EigKep= 1.11D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.72D-07 NBFU= 686 Berny optimization. local minimum Step number 16 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00280 0.00444 0.00657 0.00688 0.00766 0.01234 0.01370 0.01399 0.01423 0.01506 0.01539 0.01925 0.02067 0.02100 0.02170 0.02217 0.02259 0.02279 0.02284 0.02318 0.02384 0.02406 0.02547 0.02661 0.02999 0.03283 0.03625 0.04252 0.04402 0.04470 0.04925 0.05318 0.05465 0.05542 0.05738 0.05848 0.05979 0.06004 0.06945 0.07554 0.08193 0.08218 0.09140 0.09188 0.09195 0.11277 0.11316 0.12207 0.13562 0.15693 0.15985 0.15996 0.16000 0.16002 0.16057 0.16119 0.18623 0.19745 0.20412 0.22265 0.22585 0.23357 0.23811 0.24360 0.24595 0.24766 0.24929 0.24976 0.24987 0.25001 0.25051 0.25153 0.25259 0.25686 0.27061 0.28105 0.28369 0.28723 0.28890 0.30345 0.32018 0.32569 0.32960 0.33292 0.33379 0.33771 0.34271 0.34285 0.34355 0.34417 0.34517 0.34543 0.34639 0.34660 0.34718 0.34767 0.34791 0.34825 0.34859 0.35215 0.35640 0.35850 0.35863 0.36046 0.37018 0.38214 0.42130 0.42423 0.43714 0.44159 0.45382 0.45708 0.47562 0.48026 0.48420 0.50953 0.54602 0.61807 0.62525 0.99206 1.02244 1.02385 -1.89128801e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.33178 3.31594 2.29635 2.29592 2.51887 2.76716 2.29984 2.65889 2.66032 2.68397 2.90629 2.91074 2.07078 2.06449 2.91076 2.07079 2.06449 2.81521 2.07322 2.06762 2.81506 2.07326 2.06761 2.53369 2.81335 2.81326 2.62720 2.63634 2.64870 2.04149 2.62637 2.04458 2.65640 2.76846 2.62566 2.04483 2.53414 2.04853 2.82653 2.85340 2.06235 2.06229 2.06463 2.06556 2.06462 2.04279 1.90660 2.19091 2.18567 1.95201 1.90329 1.92344 1.90073 1.91209 1.87031 1.95187 1.90336 1.92347 1.90066 1.91218 1.87034 1.91308 1.93258 1.94293 1.89973 1.92029 1.85415 1.91301 1.93252 1.94300 1.89953 1.92063 1.85405 2.18376 2.20225 1.89709 2.18381 2.20234 1.89698 2.18198 2.23893 1.86219 2.18164 2.23954 1.86191 2.08399 2.09478 2.10441 2.10951 2.08461 2.08866 2.08623 2.10032 2.09664 2.05065 2.12243 2.10855 2.08799 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0.00003 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00008 -0.00003 -0.00008 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00004 0.00011 -0.00001 0.00007 -0.00015 -0.00018 -0.00022 -0.00025 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 3.33174 3.31593 2.29636 2.29591 2.51886 2.76714 2.29984 2.65890 2.66037 2.68396 2.90630 2.91074 2.07079 2.06449 2.91076 2.07080 2.06449 2.81522 2.07322 2.06762 2.81506 2.07327 2.06761 2.53369 2.81335 2.81326 2.62721 2.63635 2.64869 2.04149 2.62636 2.04458 2.65641 2.76848 2.62567 2.04483 2.53414 2.04852 2.82658 2.85340 2.06235 2.06230 2.06463 2.06556 2.06462 2.04279 1.90659 2.19095 2.18564 1.95200 1.90329 1.92344 1.90073 1.91209 1.87031 1.95187 1.90336 1.92347 1.90066 1.91217 1.87034 1.91307 1.93257 1.94294 1.89972 1.92030 1.85415 1.91302 1.93254 1.94299 1.89953 1.92062 1.85405 2.18375 2.20225 1.89710 2.18382 2.20232 1.89698 2.18198 2.23892 1.86220 2.18164 2.23956 1.86191 2.08399 2.09479 2.10440 2.10951 2.08462 2.08866 2.08623 2.10033 2.09662 2.05067 2.12244 2.10852 2.08801 2.09800 2.09704 2.09631 2.05951 2.12709 2.24851 2.02540 2.00905 2.15115 1.98671 2.14418 2.16391 1.95854 2.16073 1.86858 1.88546 1.88451 1.95971 1.95945 1.90297 1.93732 1.90268 1.93748 1.89162 1.90218 1.89143 -0.02366 3.11440 -3.12735 -1.01320 1.04251 -3.12579 0.00240 0.01922 -3.13578 -3.12978 -0.00127 0.00841 3.13692 -2.26311 0.88142 0.88243 -2.25622 -1.07121 1.03193 3.08048 1.03205 3.13520 -1.09944 3.08052 -1.09953 0.94903 0.76233 -1.33378 2.89090 -1.34243 2.84464 0.78614 2.90027 0.80416 -1.25435 0.76278 -1.33303 2.89177 -1.34193 2.84544 0.78705 2.90073 0.80492 -1.25347 -0.24027 2.88571 1.87577 -1.28143 -2.38233 0.74365 -0.24080 2.88749 1.87505 -1.27985 -2.38311 0.74518 -0.02269 3.13024 3.13221 0.00195 -0.00323 -3.13085 3.12488 -0.00274 -0.00266 -3.13059 3.12744 -0.00049 -3.12893 0.04304 0.00970 -3.10151 -3.12996 0.01264 0.01461 -3.12598 -0.02890 -3.11096 3.08224 0.00019 -0.01850 3.14045 3.12208 -0.00215 3.14106 0.02507 -0.05956 3.10763 -0.76825 2.39753 2.43484 -0.68257 -3.11813 -0.00162 0.00611 3.12262 -0.05541 3.14077 3.06219 -0.02481 3.07863 -0.06649 -0.11286 3.02520 1.06087 -3.13991 -1.05766 -1.00562 1.07678 -3.12414 3.12605 -1.07473 1.00753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001446 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.456399e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7631 1.7547 1.2152 1.2149 1.3329 1.4643 1.217 1.407 1.4078 1.4203 1.5379 1.5403 1.0958 1.0925 1.5403 1.0958 1.0925 1.4897 1.0971 1.0941 1.4897 1.0971 1.0941 1.3408 1.4888 1.4887 1.3903 1.3951 1.4016 1.0803 1.3898 1.0819 1.4057 1.465 1.3894 1.0821 1.341 1.084 1.4957 1.51 1.0913 1.0913 1.0926 1.093 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.0434 109.2401 125.53 125.2297 111.8418 109.0503 110.2049 108.904 109.5549 107.1606 111.8338 109.0547 110.2065 108.8995 109.5597 107.1625 109.6112 110.7287 111.3214 108.8463 110.0245 106.2349 109.6077 110.7255 111.3255 108.835 110.044 106.2293 125.1202 126.1797 108.6952 125.123 126.1847 108.6888 125.0182 128.281 106.6958 124.9988 128.3164 106.6799 119.404 120.022 120.5738 120.8663 119.4395 119.6715 119.5319 120.3396 120.1284 117.4935 121.6063 120.8109 119.6333 120.2071 120.1522 120.1087 118.0005 121.8752 128.8298 116.0475 115.1098 123.2515 113.8295 122.8536 123.9847 112.2146 123.8004 107.0614 108.0293 107.9736 112.2831 112.2685 109.0332 111.0003 109.0159 111.0098 108.3817 108.987 108.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 -1.3631 178.4359 -179.1665 -58.0344 59.7497 -179.0854 0.1489 1.0635 -179.7022 -179.3363 -0.0845 0.5153 179.7671 -129.6317 50.5355 50.5404 -129.2923 -61.3755 59.1254 176.4989 59.1332 179.6341 -62.9924 176.5007 -62.9984 54.3751 43.6741 -76.4251 165.6314 -76.9198 162.981 45.0375 166.1695 46.0703 -71.8731 43.7079 -76.3729 165.69 -76.8835 163.0357 45.0987 166.2034 46.1226 -71.8145 -13.7621 165.3466 107.479 -73.4122 -136.4923 42.6164 -13.8007 165.4342 107.4273 -73.3378 -136.5464 42.6885 -1.3 179.3519 179.4595 0.1114 -0.1925 -179.3936 179.0379 -0.1633 -0.1411 -179.36 179.1982 -0.0206 -179.2742 2.4657 0.5576 -177.7025 -179.3323 0.726 0.8369 -179.1047 -1.6576 -178.2464 176.5984 0.0096 -1.0614 179.9343 178.8803 -0.124 179.971 1.4369 -3.4117 178.0542 -44.0127 137.3698 139.5107 -39.1068 -178.6556 -0.0918 0.3493 178.913 -3.1771 179.9462 175.4511 -1.4255 176.4012 -3.7994 -6.4539 173.3455 60.7824 -179.9049 -60.6001 -57.6189 61.6938 -179.0014 179.1073 -61.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470695186 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8082,3.249,-.4701;-1.7968,-1.8041,-1.372;3.3647,1.6962,1.7312;2.0379,-1.1489,-1.5591;-5.0554,-.768,.4275;-4.4193,-2.6699,-.5616;2.3455,.4445,.082;6.5867,-1.4123,.9044;6.4298,-1.7729,-.5722;5.8525,-.1177,1.2567;4.967,-2.0202,-.9438;4.5167,-.1158,.6123;4.124,-.9574,-.3447;3.3972,.807,.9186;2.7287,-.6274,-.721;1.1133,1.1195,-.0217;-.0677,.4106,.1212;1.0857,2.4825,-.2877;-1.3021,1.0403,-.0286;-.1296,3.1337,-.3986;-1.3065,2.4153,-.2751;-2.5624,.3134,.1146;-2.8701,-.8841,-.3881;-4.1898,-1.5466,-.1873;-6.3811,-1.286,.6658;-7.205,-.1789,1.2687;6.4171,.7549,.9129;5.7541,-.0053,2.3388;4.6332,-2.996,-.5772;4.8361,-2.0433,-2.028;6.1924,-2.2269,1.5179;7.6428,-1.3124,1.1567;6.823,-.9589,-1.1876;7.0213,-2.6581,-.8075;-.031,-.6374,.3818;2.0032,3.0392,-.421;-.1563,4.1951,-.6021;-3.3402,.8117,.6807;-6.8124,-1.6218,-.2784;-6.3161,-2.1426,1.3386;-7.2779,.6784,.5995;-8.2145,-.5498,1.4441;-6.8017,.1544,2.2247; 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7.435773 1.393011 4.259310 3.877186 3.732168 2.645694 2.288290 1.482357 2.278723 0.000000 4.484858 4.340468 2.911011 2.892209 6.466612 6.727601 1.408854 6.101272 6.077390 5.062117 5.055652 3.675735 3.671837 2.489590 2.479989 0.000000 3.989560 3.181834 4.003321 3.112783 5.134161 5.375077 2.413821 6.943857 6.889582 6.051241 5.691366 4.640587 4.433850 3.577529 3.099447 1.384856 0.000000 3.972897 5.278196 3.144491 3.963634 6.985014 7.545002 2.424244 6.844700 6.837238 5.645140 5.980687 4.396824 4.589843 3.099212 3.543744 1.388896 2.406306 0.000000 2.709591 3.184328 5.030517 4.276788 4.191090 4.875077 3.697602 8.313707 8.245694 7.360761 7.036032 5.967006 5.790764 4.799458 4.416738 2.416673 1.393761 2.801550 0.000000 2.682103 5.301792 4.337369 4.938205 6.337950 7.218730 3.686311 8.214095 8.193287 7.006894 7.268763 5.759224 5.901913 4.425695 4.734898 2.396581 2.772981 1.383258 2.427789 0.000000 1.728677 4.387132 5.134450 5.053488 4.968031 5.969154 4.165189 8.851173 8.802236 7.746830 7.712175 6.411168 6.392964 5.112361 5.073398 2.756536 2.389653 2.393206 1.396948 1.384386 0.000000 3.003395 2.698144 6.297272 5.109088 2.735392 3.578445 4.909764 9.343783 9.256540 8.502940 7.953471 7.109480 6.821545 6.033766 5.438624 3.765493 2.496541 4.263279 1.461937 3.759834 2.479372 0.000000 4.134326 1.722416 7.072600 5.052776 2.335404 2.370508 5.402674 9.559284 9.344115 8.909337 7.938543 7.493699 6.994640 6.621629 5.614561 4.473928 3.128689 5.195400 2.508173 4.863440 3.652855 1.334621 0.000000 4.998661 2.682586 8.441946 6.389406 1.316653 1.206038 6.837199 10.832423 10.628970 10.245687 9.200201 8.859397 8.336129 8.020252 6.999642 5.937868 4.573513 6.638869 3.880203 6.199630 4.900799 2.489809 1.490241 0.000000 5.884003 5.043537 10.247395 8.709167 1.443116 2.696409 8.915699 12.970593 12.879819 12.303467 11.485230 10.960567 10.558733 10.002972 9.238261 7.900948 6.560002 8.418067 5.629395 7.729696 6.351086 4.176643 3.687720 2.365946 0.000000 5.839940 6.234060 10.744633 9.714380 2.382307 4.161201 9.644105 13.851458 13.850524 13.057597 12.507731 11.740164 11.469736 10.653626 10.140886 8.517276 7.252881 8.845366 6.165492 7.988383 6.626077 4.809135 4.693956 3.616939 1.505977 0.000000 9.656076 8.901508 3.297357 5.377034 11.583268 11.459917 4.167047 2.173785 2.931771 1.094651 3.640199 2.111856 3.125945 3.020346 4.264323 5.397840 6.542029 5.731411 7.781603 7.087842 7.988859 9.025665 9.520001 10.909291 12.962244 13.658627 0.000000 9.580924 8.603572 2.995556 5.505577 11.003615 10.909150 4.112636 2.174889 3.471964 1.092332 3.931216 2.126983 3.280940 2.869091 4.347651 5.326742 6.243755 5.905991 7.515819 7.208633 7.908458 8.614639 9.087616 10.374841 12.316758 13.004318 1.746541 0.000000 9.715262 6.587652 5.380906 3.333335 9.992122 9.058372 4.183890 2.918769 2.173427 3.624155 1.094538 3.118355 2.114075 4.269409 3.042715 5.443906 5.847335 6.533117 7.198615 7.764592 8.040724 7.950278 7.797174 8.949740 11.215388 12.307976 4.412666 4.324745 0.000000 9.427113 6.669492 5.502720 2.974754 10.271160 9.391708 4.104118 3.472954 2.175415 3.940829 1.092278 3.284578 2.125951 4.344758 2.855533 5.280904 5.889613 6.129928 7.154204 7.356184 7.789898 8.054906 7.963558 9.224992 11.560928 12.622627 4.356410 4.905560 1.747395 0.000000 10.721448 8.506346 4.840635 5.281090 11.394323 10.822601 4.898651 1.093363 2.151985 2.152334 2.757609 2.843414 3.059304 4.168555 4.423624 6.274280 6.935178 7.177476 8.320681 8.507443 8.999916 9.223258 9.357643 10.543274 12.637469 13.555313 3.050791 2.408583 2.722542 3.800877 0.000000 11.518519 9.784759 5.261493 6.230294 12.730732 12.259220 5.683522 1.090426 2.161559 2.154633 3.474573 3.391271 3.842121 4.751151 5.305001 7.066618 7.968243 7.712429 9.324724 9.088228 9.799743 10.386242 10.634405 11.910944 14.032520 14.891371 2.415628 2.583187 3.859847 4.307416 1.752247 0.000000 10.534776 8.663076 5.246777 4.803212 11.989206 11.388941 4.860971 2.153565 1.093568 2.761191 2.151822 3.044622 2.827543 4.392125 4.134118 6.187094 7.146360 6.750466 8.447292 8.106156 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9.541653 13.545837 13.627579 12.807696 12.298459 11.540387 11.288960 10.502974 10.025771 8.454504 7.189118 8.835917 6.164316 8.035374 6.690024 4.820894 4.722426 3.638295 1.509955 0.000000 9.765030 9.004653 3.324784 5.403989 11.527600 11.632625 4.195989 2.184575 2.942290 1.097100 3.645008 2.116341 3.131371 3.037162 4.282076 5.454867 6.587290 5.812708 7.842405 7.177344 8.064269 9.070055 9.582497 10.967873 12.925652 13.484826 0.000000 9.587783 8.722602 2.989410 5.527745 10.865376 11.096501 4.126422 2.189795 3.492481 1.094139 3.951206 2.129033 3.292711 2.864974 4.360169 5.336510 6.259504 5.896441 7.521185 7.193582 7.895783 8.611005 9.124661 10.406284 12.198529 12.683670 1.752701 0.000000 9.768401 6.609128 5.402509 3.324045 9.808388 9.142843 4.196208 2.941690 2.184562 3.644321 1.097124 3.130892 2.116144 4.281222 3.036458 5.454234 5.797096 6.596384 7.166883 7.822177 8.055381 7.876672 7.746094 8.893695 11.047133 11.999589 4.425166 4.353238 0.000000 9.575750 6.690390 5.529046 2.991275 10.200627 9.478226 4.127296 3.492531 2.189849 3.951716 1.094131 3.293091 2.129199 4.361040 2.865645 5.332865 5.876863 6.264577 7.183654 7.500873 7.886740 8.044645 7.959905 9.221550 11.506700 12.494358 4.354733 4.921505 1.752650 0.000000 10.733427 8.581265 4.847858 5.293163 11.180651 10.959472 4.914328 1.095811 2.160145 2.160324 2.773264 2.850126 3.068398 4.172324 4.430261 6.280990 6.910215 7.201844 8.293338 8.520487 8.986566 9.164310 9.335442 10.509536 12.436539 13.146135 3.062172 2.424623 2.745093 3.820511 0.000000 11.600542 9.873946 5.287038 6.264104 12.585662 12.412554 5.720532 1.092481 2.172413 2.166215 3.494663 3.409317 3.862674 4.773050 5.331575 7.114515 7.984704 7.792308 9.350871 9.166806 9.850008 10.380906 10.653551 11.918541 13.898770 14.576435 2.431179 2.598693 3.886233 4.330102 1.760897 0.000000 10.720370 8.732417 5.294062 4.849326 11.942508 11.522059 4.913931 2.160207 1.095817 2.773419 2.160280 3.068066 2.849646 4.430625 4.172496 6.277771 7.185111 6.918650 8.523812 8.287083 8.985131 9.599449 9.769983 11.111246 13.304571 14.132197 2.745919 3.820752 3.062233 2.424953 3.060886 2.515214 0.000000 11.596916 8.918618 6.264034 5.287725 12.144368 11.543698 5.720768 2.172433 1.092479 3.494751 2.166284 3.862736 3.409309 5.331747 4.773089 7.113304 7.776888 7.994894 9.164284 9.340035 9.846001 10.052869 10.046223 11.259714 13.419952 14.320935 3.886695 4.330040 2.431511 2.598428 2.515130 2.476654 1.760923 0.000000 4.901411 2.787451 4.435891 2.748731 4.971477 5.055932 2.635693 6.662085 6.579097 5.984885 5.269061 4.584638 4.176511 3.807923 2.896290 2.139222 1.080312 3.392270 2.151923 3.866937 3.384792 2.721792 2.968977 4.324813 6.370457 7.136847 6.643152 6.172693 5.199812 5.508878 6.480267 7.729327 7.006675 7.359672 0.000000 4.856260 6.328002 2.774270 4.469909 8.071734 8.686529 2.668727 6.615018 6.700484 5.302622 6.023936 4.212586 4.623060 2.930016 3.844911 2.154476 3.399370 1.081944 3.900796 2.147492 3.384956 5.365388 6.309995 7.756165 9.520583 9.886988 5.231826 5.538267 6.681022 6.212260 7.042310 7.394187 6.517679 7.767964 4.284017 0.000000 2.829711 6.351035 4.857603 5.990677 7.091980 8.108478 4.583570 8.987603 9.052940 7.685120 8.199943 6.531096 6.803317 5.148441 5.719281 3.390050 3.869421 2.148432 3.419213 1.082076 2.147516 4.643108 5.808823 7.059596 8.439153 8.582835 7.679100 7.805798 8.725905 8.302718 9.302834 9.809225 8.920569 10.094980 4.948992 2.477307 0.000000 2.779296 3.691026 6.897996 6.125695 2.308763 3.836383 5.743243 10.144794 10.171606 9.258209 8.890711 7.913617 7.722778 6.770414 6.383036 4.527307 3.353063 4.841394 2.171659 4.117966 2.768103 1.084035 2.051148 2.627024 3.679583 4.017075 9.802321 9.257868 8.831647 9.058529 9.953417 11.173651 10.520469 10.989622 3.640298 5.905609 4.828889 0.000000 6.207673 5.250149 10.881713 9.011906 2.079538 2.650354 9.410388 13.433208 13.271494 12.833799 11.831169 11.466616 10.978249 10.565513 9.638020 8.374336 7.035939 8.868069 6.069559 8.142189 6.754784 4.624784 4.020869 2.642151 1.091347 2.172718 13.508168 12.887948 11.513411 11.852895 13.073939 14.507370 13.747729 13.892082 6.886521 9.944946 8.768558 4.198483 0.000000 6.832056 5.241534 10.482850 8.779731 2.078807 2.656141 9.118926 12.763626 12.719348 12.250089 11.325844 10.974164 10.522825 10.164015 9.312924 8.243175 6.869709 8.929154 6.139361 8.395492 7.048374 4.697304 4.043582 2.653201 1.091319 2.172518 13.025949 12.212884 10.883865 11.475196 12.279557 13.817592 13.314045 13.286115 6.516870 10.005722 9.144588 4.323678 1.777309 0.000000 5.355085 6.462606 10.509250 9.717937 2.653336 4.581795 9.506784 13.725160 13.795202 12.894534 12.476475 11.601855 11.394733 10.476624 10.081202 8.316563 7.122412 8.532413 5.955913 7.596743 6.266310 4.704145 4.807858 3.914437 2.157791 1.092556 13.497906 12.789006 12.270355 12.639926 13.404686 14.752155 14.224403 14.544160 7.231218 9.561619 8.032022 3.795606 2.513482 3.078921 0.000000 7.036278 7.204853 11.662894 10.642211 3.345321 4.799212 10.606175 14.539548 14.618678 13.835871 13.279231 12.579376 12.307294 11.566033 11.055117 9.536991 8.259283 9.928294 7.247909 9.116491 7.769327 5.886627 5.694694 4.485466 2.133133 1.093048 14.534131 13.699029 12.938667 13.469825 14.105326 15.569806 15.148400 15.283509 8.167294 10.979416 9.642336 5.104822 2.509196 2.508243 1.772460 0.000000 6.066964 6.454708 10.093742 9.501615 2.651982 4.584880 9.216657 13.068638 13.263132 12.311762 11.996710 11.113543 10.954919 10.069720 9.769258 8.182852 6.956660 8.594359 6.025614 7.866272 6.580447 4.774161 4.825845 3.921252 2.157906 1.092550 13.013406 12.106380 11.680014 12.284945 12.629171 14.072442 13.804010 13.964799 6.878471 9.623275 8.439686 3.932290 3.079139 2.514032 1.778785 1.772331 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9996,3.1482,-.7499;-1.8211,-2.0128,-1.2732;3.322,2.105,1.4056;2.0295,-1.3133,-1.3617;-4.959,-.9319,.8183;-4.5301,-2.7716,-.4076;2.3124,.5729,-.0268;6.5575,-1.1258,1.207;6.4319,-1.7579,-.1894;5.8236,.2258,1.2924;4.9646,-2.0496,-.5563;4.4943,.1158,.629;4.1132,-.889,-.1728;3.367,1.08,.7545;2.7155,-.6385,-.62;1.0419,1.1849,-.1956;-.1101,.432,.0015;.9575,2.5291,-.5594;-1.3793,1.0008,-.1716;-.291,3.1214,-.7082;-1.4388,2.3627,-.5147;-2.6039,.2333,.0684;-2.8958,-1.0218,-.3028;-4.2001,-1.6802,.0177;-6.2777,-1.4615,1.1717;-6.9441,-.436,2.0573;6.4031,1.0143,.7963;5.6986,.5456,2.3312;4.6034,-2.9427,-.0315;4.8556,-2.2578,-1.6249;6.1297,-1.8095,1.9489;7.6099,-.9874,1.4653;6.8537,-1.0713,-.9321;7.012,-2.6823,-.2387;-.024,-.597,.3191;1.8564,3.1077,-.7259;-.3692,4.1635,-.989;-3.3937,.7512,.6004;-6.8318,-1.6325,.2472;-6.132,-2.4156,1.681;-7.0654,.5147,1.5328;-7.9341,-.8012,2.3425;-6.3636,-.2682,2.9676; 0.3119688 0.0806386 0.0698868 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= 700 700 700 700 700 MxSgAt= 43 MxSgA2= 43. 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= 690 RedAO= T EigKep= 1.23D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.78D-07 NBFU= 686 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= 700 700 700 700 700 MxSgAt= 43 MxSgA2= 43. 1 1.52256072e+00 9.05321903e-01 9.15216986e-01 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 17 17 8 8 8 8 7 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 -0.012870944 0.008778922 -0.002067835 0.010031231 -0.007599929 -0.009628019 -0.000734908 0.013683331 0.011971220 -0.010231850 -0.007552283 -0.012449769 -0.002293855 0.010479541 0.004963869 -0.007263614 -0.017688631 -0.004685671 -0.005184174 0.002487612 0.000409389 0.004251185 -0.001715320 0.002190795 0.003947091 -0.002293713 -0.002093608 0.000565097 0.001865797 0.002794678 -0.000992804 -0.001743567 -0.002895891 0.003011463 0.002698209 0.003676795 -0.000115106 -0.004024945 -0.003496481 0.005900053 -0.007529673 -0.004602170 0.009115990 -0.000582803 0.005071019 -0.004128289 0.001606106 0.000238174 0.001591915 -0.004961292 0.001992601 0.003858069 0.003752220 -0.001174413 -0.003217750 -0.002289040 0.001209699 0.000858334 0.004996189 -0.000855476 0.006453370 -0.001826595 0.000850453 0.000833792 0.003385295 0.003547378 -0.006066526 0.001945596 0.003990748 0.009748602 0.007215700 0.000176861 -0.010006993 -0.003701072 0.001696540 -0.002191260 0.002074860 0.001441304 0.000546945 0.001448759 -0.000831941 -0.000824789 0.000559780 0.001308327 -0.000765782 -0.001396738 0.000845207 -0.000903638 0.000208802 -0.001287977 -0.001179250 -0.001293760 0.000704702 0.001660143 0.000169788 0.000359434 0.000291217 0.001642621 -0.000625816 0.000908057 -0.001471418 -0.000310590 0.000803042 -0.000132270 -0.000696121 0.001356266 -0.000553358 0.000559008 -0.000554835 0.000807061 -0.000317283 -0.001088983 -0.000598827 -0.000598782 0.001986520 -0.000330988 -0.001620203 0.002241191 -0.000812831 0.000067640 0.000953049 0.001166551 -0.001692919 -0.002256358 -0.001090217 0.000448937 0.001959087 0.000216531 0.001416187 0.017688631 0.004531571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2010.74105417876 -2010.74105793537 -0.000003756613 -2010.74105795111 -0.000000015738 -2010.74105796852 -0.000000017415 -2010.74105796968 -0.000000001157 -2010.74105797004 -0.000000000358 -2010.74105797003 0.000000000006 -2010.74105797003 0.000000000000 -2010.74105796999 0.000000000045 -2010.74105797 9 2.004063065346e+03 -9.763899489739e+03 3.232117960453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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) PT58706.500S 2024-09-16T18:00:54.000 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 Cl Cl O O O O N 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 0.465764 0.310480 -0.384323 -0.365679 -0.115032 -0.336466 0.515175 -0.337520 -0.338279 -0.652896 -0.644426 0.629490 0.549642 -0.099100 -0.086397 -0.976696 -0.399583 0.241029 0.739390 -0.357063 -0.132920 -1.018536 1.073192 -0.805034 -0.027527 -0.565913 0.203112 0.195752 0.203213 0.193412 0.170924 0.165283 0.170919 0.164934 0.188939 0.184058 0.189453 0.227869 0.185162 0.187497 0.158795 0.170008 0.159900 -0.00000 -101.56724 -101.56697 -19.18160 -19.14146 -19.14144 -19.13159 -14.37847 -10.32892 -10.31290 -10.31282 -10.25970 -10.25478 -10.23947 -10.22911 -10.21910 -10.21643 -10.20541 -10.20460 -10.20032 -10.19821 -10.19764 -10.17770 -10.17766 -10.16563 -10.16542 -10.16096 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0.53245 0.54275 0.55486 0.55846 0.56182 0.56716 0.57018 0.57634 0.57856 0.58326 0.58872 0.59318 0.59840 0.60446 0.60737 0.61410 0.61871 0.62686 0.63160 0.63544 0.63812 0.64511 0.64730 0.65228 0.65338 0.65906 0.66300 0.66344 0.67072 0.67480 0.67788 0.68539 0.68685 0.68807 0.69754 0.69984 0.70680 0.70878 0.71484 0.71729 0.72020 0.72553 0.72703 0.73013 0.73881 0.74074 0.74366 0.74884 0.75773 0.76077 0.76673 0.77235 0.78034 0.78292 0.78551 0.78906 0.81046 0.82004 0.82646 0.83142 0.83541 0.84390 0.85265 0.86255 0.87536 0.87747 0.87914 0.88273 0.88965 0.90064 0.90481 0.90774 0.91405 0.91923 0.92327 0.92674 0.93343 0.93693 0.94879 0.95023 0.95545 0.95715 0.96141 0.96652 0.97260 0.97523 0.99896 1.01421 1.01892 1.02264 1.03230 1.03948 1.04730 1.05100 1.05963 1.06468 1.07570 1.08428 1.09862 1.09985 1.10226 1.11049 1.11296 1.11983 1.13585 1.14766 1.15220 1.16480 1.17029 1.17477 1.17544 1.18695 1.20265 1.20420 1.21346 1.22514 1.23990 1.24342 1.24853 1.25870 1.26741 1.26854 1.27143 1.28029 1.28780 1.29513 1.29732 1.30964 1.31476 1.33949 1.35046 1.36341 1.37612 1.38413 1.38803 1.39793 1.41704 1.42743 1.43214 1.46222 1.47312 1.48743 1.50016 1.50327 1.50987 1.51444 1.51686 1.52715 1.53092 1.53487 1.54519 1.55564 1.55872 1.56354 1.57008 1.57715 1.58331 1.58918 1.59070 1.59750 1.61106 1.62730 1.62909 1.63314 1.64134 1.65258 1.65815 1.66188 1.66269 1.66636 1.68039 1.68789 1.69326 1.70315 1.70862 1.71265 1.71890 1.72978 1.73368 1.74019 1.75124 1.75501 1.77173 1.77342 1.77969 1.78795 1.79063 1.79792 1.81058 1.82675 1.83004 1.84172 1.85009 1.85886 1.87104 1.87624 1.88399 1.90610 1.91324 1.91903 1.92845 1.93850 1.94747 1.95622 1.96945 1.97513 1.97932 1.98739 2.00017 2.00631 2.01560 2.03706 2.05030 2.05574 2.06468 2.07291 2.07789 2.09103 2.10401 2.11245 2.13084 2.14985 2.17182 2.18044 2.18759 2.19635 2.19983 2.21430 2.22725 2.23176 2.23919 2.24589 2.25112 2.26444 2.28104 2.28793 2.29189 2.31075 2.32487 2.33309 2.34649 2.34706 2.35461 2.38223 2.40907 2.41105 2.41355 2.45228 2.46052 2.46678 2.47073 2.47573 2.51035 2.51169 2.51412 2.54691 2.55356 2.55639 2.55871 2.56659 2.57800 2.58050 2.59042 2.59800 2.60101 2.62366 2.64034 2.65062 2.65928 2.66181 2.66573 2.67496 2.68032 2.68702 2.70362 2.71572 2.72159 2.73059 2.73717 2.74897 2.75332 2.76989 2.77315 2.78124 2.78356 2.79287 2.80394 2.81290 2.81961 2.82500 2.83037 2.83292 2.83876 2.84832 2.86197 2.86970 2.87299 2.87823 2.88678 2.90106 2.91892 2.92931 2.93508 2.94307 2.94485 2.95744 2.96010 2.98371 2.98930 3.00183 3.00569 3.01701 3.03608 3.05117 3.07499 3.09460 3.09562 3.15049 3.16569 3.18361 3.18741 3.18978 3.21069 3.21250 3.23927 3.25783 3.28307 3.31160 3.32939 3.34724 3.34907 3.36402 3.38968 3.41267 3.42165 3.44613 3.47737 3.49683 3.52945 3.55002 3.57249 3.57958 3.58323 3.60913 3.66456 3.74388 3.74545 3.78186 3.78250 3.80437 3.82434 3.82489 3.82714 3.83835 3.86438 3.90350 3.95765 3.96445 4.03014 4.04113 4.06149 4.10381 4.14126 4.15143 4.16205 4.18933 4.23793 4.27031 4.28706 4.31124 4.44538 4.48784 4.83628 4.98942 5.02846 5.04237 5.05678 5.06752 5.07767 5.20396 5.26361 5.28708 5.35658 5.64708 5.74543 5.80185 5.85319 9.79160 9.81672 23.51910 23.65486 23.68878 23.82592 23.84513 23.84731 23.86223 23.88410 23.91463 23.93601 23.95061 23.95642 23.96092 23.97995 24.01672 24.07669 24.15642 24.18063 24.20477 25.85351 25.90004 26.19681 26.30784 26.67732 26.69632 35.57376 49.89824 49.99436 50.00671 50.06224 215.78832 215.81741 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 Cl Cl O O O O N 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 0.482866 0.331572 -0.387603 -0.371998 -0.123978 -0.343953 0.463098 -0.337226 -0.343007 -0.629668 -0.644301 0.660872 0.543005 -0.124732 -0.112520 -0.809625 -0.504468 0.192919 0.504878 -0.371924 0.045592 -1.186104 1.287167 -0.787744 -0.009581 -0.569305 0.204709 0.196328 0.204589 0.196212 0.171797 0.166963 0.171847 0.166970 0.187442 0.185276 0.192403 0.233623 0.187570 0.187269 0.159705 0.171929 0.161136 -0.00000 1.80080333e+00 7.70631420e-01 1.33843579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5772 1.9587 3.4020 6.0300 -108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878 44.1633 -26.3472 -17.8161 -19.3148 -16.3450 -17.4878 17.1719 38.3662 9.2917 49.0865 -48.3889 88.0580 -27.3802 -12.5755 -4.8240 2.1330 -12492.5557 -3381.9896 -1032.4676 -205.2672 -451.9759 -207.8723 -121.0330 -39.4482 -10.3744 -3366.2250 -2687.0641 -757.2374 -222.4725 -134.2287 10.6484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2010.741058 3.708E-9 5.34E-6 32.487976,-15.2807833,-17.2071927,-14.1643483,-13.1929871,-13.2040089 C01 [X(C19H17Cl2N1O4)] 1.7878011 0.5318127 1.4659872 0.000008055 -0.000003535 0.000000176 -0.000004777 0.000002219 0.000002763 -0.000003769 0.000004417 0.000007286 -0.000002212 0.000000401 -0.000001002 -0.000017552 -0.000004311 -0.000009136 -0.000007005 -0.000008242 -0.000008423 -0.000008787 -0.000003929 0.000016481 0.000000938 -0.000001433 0.000004449 0.000003077 0.000002538 -0.000000576 0.000000041 -0.000000227 0.000006570 -0.000001134 -0.000003302 0.000002672 -0.000005308 0.000001490 -0.000000896 0.000002367 0.000006963 0.000001285 0.000009803 -0.000001726 -0.000009372 0.000009009 -0.000008006 -0.000003363 -0.000002062 0.000006276 -0.000004248 -0.000004874 0.000001104 -0.000001558 -0.000001631 0.000002837 -0.000001715 0.000012627 -0.000011232 0.000002282 0.000006373 -0.000005192 -0.000000165 -0.000017154 0.000008449 0.000000215 -0.000004026 0.000002627 -0.000000871 0.000015118 -0.000003113 -0.000005589 0.000003543 0.000011466 0.000014176 0.000017797 0.000001702 -0.000002277 -0.000005701 0.000000272 0.000002135 0.000000310 -0.000000064 -0.000000497 -0.000000585 0.000001265 0.000000687 -0.000000531 0.000000959 0.000000204 0.000001766 0.000002398 0.000000871 -0.000001673 0.000001263 0.000001482 -0.000001040 0.000002034 0.000001449 -0.000000192 0.000000923 0.000002341 -0.000001241 0.000000615 0.000003159 0.000001717 0.000000851 -0.000000975 0.000000169 -0.000000674 0.000001275 -0.000001447 0.000000515 -0.000000915 0.000000852 -0.000000788 -0.000004005 -0.000001895 -0.000001497 -0.000002785 -0.000001734 -0.000002787 -0.000003244 0.000001224 -0.000000825 -0.000003312 0.000000726 -0.000001468 -0.000003955 0.000000819 -0.000001233 -0.000003080 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8526,3.3694,-.5581;-1.8306,-1.725,-1.6995;3.3698,1.8375,1.5943;2.0419,-1.1594,-1.6104;-4.9874,-.8014,.4384;-4.5859,-2.4877,-.999;2.35,.5338,-.0425;6.5014,-1.4579,1.0654;6.3934,-1.9055,-.402;5.8104,-.102,1.3032;4.928,-2.096,-.8365;4.4968,-.0802,.6007;4.105,-.9624,-.3297;3.3988,.9009,.8206;2.7291,-.6077,-.774;1.1054,1.2076,-.1622;-.0757,.478,-.0881;1.0753,2.5888,-.3558;-1.3203,1.1095,-.2174;-.1484,3.2398,-.4577;-1.3255,2.5048,-.3877;-2.5756,.3627,-.1043;-2.8984,-.8249,-.6371;-4.2319,-1.4706,-.4322;-6.332,-1.323,.6918;-6.9883,-.3929,1.6839;6.4289,.7209,.9238;5.6675,.0899,2.3709;4.5233,-3.0341,-.4367;4.8415,-2.1649,-1.925;6.0312,-2.2131,1.7052;7.5504,-1.3909,1.3633;6.8579,-1.1472,-1.0424;6.944,-2.8368,-.5539;-.0322,-.585,.0994;1.997,3.1509,-.4273;-.1845,4.3109,-.6068;-3.3622,.8382,.4703;-6.8659,-1.357,-.2594;-6.2318,-2.3379,1.0802;-7.0639,.6197,1.2805;-7.9973,-.7549,1.8978;-6.4279,-.3612,2.6212; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization cinidon-ethyl CONF28 water EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8526,3.3694,-.5581;-1.8306,-1.725,-1.6995;3.3698,1.8375,1.5943;2.0419,-1.1594,-1.6104;-4.9874,-.8014,.4384;-4.5859,-2.4877,-.999;2.35,.5338,-.0425;6.5014,-1.4579,1.0654;6.3934,-1.9055,-.402;5.8104,-.102,1.3032;4.928,-2.096,-.8365;4.4968,-.0802,.6007;4.105,-.9624,-.3297;3.3988,.9009,.8206;2.7291,-.6077,-.774;1.1054,1.2076,-.1622;-.0757,.478,-.0881;1.0753,2.5888,-.3558;-1.3203,1.1095,-.2174;-.1484,3.2398,-.4577;-1.3255,2.5048,-.3877;-2.5756,.3627,-.1043;-2.8984,-.8249,-.6371;-4.2319,-1.4706,-.4322;-6.332,-1.323,.6918;-6.9883,-.3929,1.6839;6.4289,.7209,.9238;5.6675,.0899,2.3709;4.5233,-3.0341,-.4367;4.8415,-2.1649,-1.925;6.0312,-2.2131,1.7052;7.5503,-1.3909,1.3633;6.8579,-1.1472,-1.0424;6.944,-2.8368,-.5539;-.0322,-.585,.0994;1.997,3.1509,-.4273;-.1845,4.3109,-.6068;-3.3622,.8381,.4703;-6.8659,-1.357,-.2594;-6.2318,-2.3379,1.0802;-7.0639,.6197,1.2805;-7.9973,-.7549,1.8978;-6.4279,-.3612,2.6212; Optimization cinidon-ethyl 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 14.2400000 14.2400000 5.6000000 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 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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7631 1.7547 1.2152 1.2149 1.3329 1.4643 1.217 1.407 1.4078 1.4203 1.5379 1.5403 1.0958 1.0925 1.5403 1.0958 1.0925 1.4897 1.0971 1.0941 1.4897 1.0971 1.0941 1.3408 1.4888 1.4887 1.3903 1.3951 1.4016 1.0803 1.3898 1.0819 1.4057 1.465 1.3894 1.0821 1.341 1.084 1.4957 1.51 1.0913 1.0913 1.0926 1.093 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.0434 109.2401 125.53 125.2297 111.8418 109.0503 110.2049 108.904 109.5549 107.1606 111.8338 109.0547 110.2065 108.8995 109.5597 107.1625 109.6112 110.7287 111.3214 108.8463 110.0245 106.2349 109.6077 110.7255 111.3255 108.835 110.044 106.2293 125.1202 126.1797 108.6952 125.123 126.1847 108.6888 125.0182 128.281 106.6958 124.9988 128.3164 106.6799 119.404 120.022 120.5738 120.8663 119.4395 119.6715 119.5319 120.3396 120.1284 117.4935 121.6063 120.8109 119.6333 120.2071 120.1522 120.1087 118.0005 121.8752 128.8298 116.0475 115.1098 123.2515 113.8295 122.8536 123.9847 112.2146 123.8004 107.0614 108.0293 107.9736 112.2831 112.2685 109.0332 111.0003 109.0159 111.0098 108.3817 108.987 108.3705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 43 -1.3631 178.4359 -179.1665 -58.0344 59.7497 -179.0854 0.1489 1.0635 -179.7022 -179.3363 -0.0845 0.5153 179.7671 -129.6317 50.5355 50.5404 -129.2923 -61.3755 59.1254 176.4989 59.1332 179.6341 -62.9924 176.5007 -62.9984 54.3751 43.6741 -76.4251 165.6314 -76.9198 162.981 45.0375 166.1695 46.0703 -71.8731 43.7079 -76.3729 165.69 -76.8835 163.0357 45.0987 166.2034 46.1226 -71.8145 -13.7621 165.3466 107.479 -73.4122 -136.4923 42.6164 -13.8007 165.4342 107.4273 -73.3378 -136.5464 42.6885 -1.3 179.3519 179.4595 0.1114 -0.1925 -179.3936 179.0379 -0.1633 -0.1411 -179.36 179.1982 -0.0206 -179.2742 2.4657 0.5576 -177.7025 -179.3323 0.726 0.8369 -179.1047 -1.6576 -178.2464 176.5984 0.0096 -1.0614 179.9343 178.8803 -0.124 179.971 1.4369 -3.4117 178.0542 -44.0127 137.3698 139.5107 -39.1068 -178.6556 -0.0918 0.3493 178.913 -3.1771 179.9462 175.4511 -1.4255 176.4012 -3.7994 -6.4539 173.3455 60.7824 -179.9049 -60.6001 -57.6189 61.6938 -179.0014 179.1073 -61.58 57.7248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00227 0.00273 0.00281 0.00425 0.00467 0.00641 0.00749 0.00813 0.00971 0.01207 0.01303 0.01544 0.01758 0.01788 0.01816 0.02152 0.02184 0.02241 0.02326 0.02363 0.02513 0.02548 0.02732 0.02856 0.02992 0.03754 0.03820 0.03857 0.03976 0.04032 0.04281 0.04332 0.04422 0.04497 0.04500 0.04648 0.05475 0.05992 0.06181 0.06934 0.07136 0.07189 0.07544 0.07925 0.08430 0.09424 0.09771 0.10251 0.11377 0.12067 0.12070 0.12387 0.12464 0.12625 0.13257 0.13814 0.14836 0.15622 0.15684 0.16474 0.17526 0.18045 0.18459 0.19051 0.19122 0.19607 0.20442 0.20965 0.21287 0.21454 0.22047 0.22464 0.22684 0.23318 0.23951 0.24526 0.24646 0.25014 0.25142 0.25165 0.25885 0.29274 0.29814 0.30204 0.30396 0.31364 0.31949 0.32244 0.32360 0.32412 0.32594 0.32682 0.32857 0.33074 0.33411 0.33441 0.33536 0.33615 0.33621 0.33674 0.33741 0.34193 0.34339 0.35080 0.35740 0.36160 0.36375 0.36417 0.37549 0.38536 0.42200 0.45170 0.45355 0.46364 0.47038 0.48080 0.49922 0.51106 0.62420 0.77937 0.79707 0.81135 Angle between quadratic step and forces= 73.09 degrees. 1 2 0.00054867 0.00000018 0.00000005 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.33178 3.31594 2.29635 2.29592 2.51887 2.76716 2.29984 2.65889 2.66032 2.68397 2.90629 2.91074 2.07078 2.06449 2.91076 2.07079 2.06449 2.81521 2.07322 2.06762 2.81506 2.07326 2.06761 2.53369 2.81335 2.81326 2.62720 2.63634 2.64870 2.04149 2.62637 2.04458 2.65640 2.76846 2.62566 2.04483 2.53414 2.04853 2.82653 2.85340 2.06235 2.06229 2.06463 2.06556 2.06462 2.04279 1.90660 2.19091 2.18567 1.95201 1.90329 1.92344 1.90073 1.91209 1.87031 1.95187 1.90336 1.92347 1.90066 1.91218 1.87034 1.91308 1.93258 1.94293 1.89973 1.92029 1.85415 1.91301 1.93252 1.94300 1.89953 1.92063 1.85405 2.18376 2.20225 1.89709 2.18381 2.20234 1.89698 2.18198 2.23893 1.86219 2.18164 2.23954 1.86191 2.08399 2.09478 2.10441 2.10951 2.08461 2.08866 2.08623 2.10032 2.09664 2.05065 2.12243 2.10855 2.08799 2.09801 2.09705 2.09629 2.05950 2.12712 2.24850 2.02541 2.00905 2.15115 1.98670 2.14420 2.16394 1.95851 2.16072 1.86857 1.88547 1.88449 1.95971 1.95946 1.90299 1.93732 1.90269 1.93749 1.89162 1.90218 1.89142 -0.02379 3.11429 -3.12705 -1.01289 1.04283 -3.12563 0.00260 0.01856 -3.13640 -3.13001 -0.00147 0.00899 3.13753 -2.26250 0.88201 0.88210 -2.25658 -1.07120 1.03193 3.08049 1.03207 3.13521 -1.09943 3.08052 -1.09953 0.94902 0.76226 -1.33387 2.89081 -1.34250 2.84455 0.78605 2.90021 0.80408 -1.25442 0.76285 -1.33296 2.89184 -1.34187 2.84551 0.78712 2.90080 0.80499 -1.25340 -0.24019 2.88584 1.87586 -1.28129 -2.38224 0.74380 -0.24087 2.88737 1.87496 -1.27999 -2.38318 0.74505 -0.02269 3.13028 3.13216 0.00194 -0.00336 -3.13101 3.12480 -0.00285 -0.00246 -3.13042 3.12760 -0.00036 -3.12893 0.04304 0.00973 -3.10149 -3.12994 0.01267 0.01461 -3.12597 -0.02893 -3.11099 3.08222 0.00017 -0.01853 3.14045 3.12205 -0.00216 3.14109 0.02508 -0.05954 3.10763 -0.76817 2.39756 2.43492 -0.68254 -3.11813 -0.00160 0.00610 3.12262 -0.05545 3.14065 3.06220 -0.02488 3.07878 -0.06631 -0.11264 3.02545 1.06085 -3.13993 -1.05767 -1.00564 1.07676 -3.12416 3.12601 -1.07477 1.00749 -0.00001 -0.00001 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00034 0.00031 -0.00055 -0.00056 -0.00056 -0.00019 -0.00025 0.00095 0.00088 0.00024 0.00026 -0.00089 -0.00087 -0.00071 -0.00066 0.00060 0.00065 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00022 0.00025 0.00023 0.00022 0.00025 0.00023 0.00019 0.00023 0.00020 -0.00020 -0.00021 -0.00022 -0.00019 -0.00021 -0.00022 -0.00020 -0.00022 -0.00022 -0.00023 -0.00041 -0.00029 -0.00047 -0.00026 -0.00044 0.00021 0.00040 0.00026 0.00045 0.00024 0.00043 0.00001 -0.00015 0.00016 0.00000 0.00024 0.00031 0.00008 0.00015 -0.00030 -0.00032 -0.00014 -0.00016 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00006 0.00008 0.00013 0.00021 0.00009 0.00017 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 0.00013 -0.00003 0.00006 -0.00006 -0.00009 -0.00014 -0.00017 -0.00007 -0.00006 -0.00005 -0.00009 -0.00007 -0.00006 -0.00004 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 -0.00000 -0.00001 -0.00006 0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00004 -0.00003 0.00003 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00034 0.00031 -0.00055 -0.00056 -0.00056 -0.00019 -0.00025 0.00095 0.00088 0.00024 0.00026 -0.00089 -0.00087 -0.00071 -0.00066 0.00060 0.00065 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00022 0.00025 0.00023 0.00022 0.00025 0.00023 0.00019 0.00023 0.00020 -0.00020 -0.00021 -0.00022 -0.00019 -0.00021 -0.00022 -0.00020 -0.00022 -0.00022 -0.00023 -0.00041 -0.00029 -0.00047 -0.00026 -0.00044 0.00021 0.00040 0.00026 0.00045 0.00024 0.00043 0.00001 -0.00015 0.00016 0.00000 0.00024 0.00031 0.00008 0.00015 -0.00030 -0.00032 -0.00014 -0.00016 -0.00001 -0.00001 -0.00006 -0.00005 0.00000 -0.00001 0.00005 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00002 0.00004 0.00006 0.00008 0.00013 0.00021 0.00009 0.00017 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 0.00013 -0.00003 0.00006 -0.00006 -0.00009 -0.00014 -0.00017 -0.00007 -0.00006 -0.00005 -0.00009 -0.00007 -0.00006 -0.00004 -0.00003 -0.00001 3.33173 3.31590 2.29636 2.29592 2.51886 2.76709 2.29986 2.65888 2.66035 2.68398 2.90630 2.91073 2.07078 2.06449 2.91077 2.07079 2.06448 2.81522 2.07322 2.06762 2.81506 2.07326 2.06761 2.53368 2.81333 2.81325 2.62720 2.63634 2.64868 2.04149 2.62635 2.04458 2.65643 2.76845 2.62567 2.04483 2.53414 2.04852 2.82655 2.85342 2.06236 2.06230 2.06463 2.06556 2.06462 2.04281 1.90659 2.19094 2.18564 1.95198 1.90330 1.92343 1.90073 1.91209 1.87033 1.95189 1.90335 1.92346 1.90066 1.91216 1.87035 1.91305 1.93255 1.94296 1.89973 1.92030 1.85417 1.91304 1.93256 1.94297 1.89951 1.92061 1.85405 2.18374 2.20227 1.89710 2.18383 2.20231 1.89698 2.18197 2.23893 1.86220 2.18163 2.23957 1.86191 2.08397 2.09479 2.10442 2.10951 2.08459 2.08869 2.08622 2.10033 2.09664 2.05066 2.12249 2.10848 2.08801 2.09801 2.09703 2.09633 2.05948 2.12710 2.24854 2.02540 2.00902 2.15117 1.98671 2.14416 2.16391 1.95855 2.16072 1.86857 1.88548 1.88453 1.95970 1.95945 1.90296 1.93730 1.90269 1.93747 1.89163 1.90218 1.89145 -0.02345 3.11461 -3.12760 -1.01345 1.04227 -3.12582 0.00234 0.01951 -3.13552 -3.12977 -0.00122 0.00810 3.13666 -2.26321 0.88135 0.88270 -2.25593 -1.07122 1.03193 3.08049 1.03204 3.13519 -1.09944 3.08053 -1.09951 0.94905 0.76247 -1.33362 2.89104 -1.34229 2.84481 0.78628 2.90040 0.80431 -1.25422 0.76265 -1.33317 2.89162 -1.34206 2.84530 0.78691 2.90060 0.80477 -1.25362 -0.24043 2.88543 1.87557 -1.28176 -2.38250 0.74336 -0.24066 2.88777 1.87522 -1.27954 -2.38294 0.74548 -0.02268 3.13013 3.13232 0.00195 -0.00312 -3.13070 3.12488 -0.00270 -0.00276 -3.13074 3.12746 -0.00052 -3.12894 0.04303 0.00967 -3.10155 -3.12994 0.01266 0.01465 -3.12594 -0.02892 -3.11101 3.08223 0.00014 -0.01852 3.14045 3.12208 -0.00214 3.14111 0.02512 -0.05949 3.10771 -0.76803 2.39776 2.43502 -0.68237 -3.11816 -0.00166 0.00607 3.12257 -0.05541 3.14078 3.06217 -0.02482 3.07872 -0.06640 -0.11278 3.02528 1.06078 -3.14000 -1.05772 -1.00572 1.07669 -3.12422 3.12598 -1.07480 1.00748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001564 0.000549 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.703183e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 16 16 17 17 18 18 19 19 20 20 22 22 23 25 25 25 26 26 26 21 23 14 15 24 25 24 14 15 16 9 10 31 32 11 33 34 12 27 28 13 29 30 13 14 15 17 18 19 35 20 36 21 22 21 37 23 38 24 26 39 40 41 42 43 1.7631 1.7547 1.2152 1.2149 1.3329 1.4643 1.217 1.407 1.4078 1.4203 1.5379 1.5403 1.0958 1.0925 1.5403 1.0958 1.0925 1.4897 1.0971 1.0941 1.4897 1.0971 1.0941 1.3408 1.4888 1.4887 1.3903 1.3951 1.4016 1.0803 1.3898 1.0819 1.4057 1.465 1.3894 1.0821 1.341 1.084 1.4957 1.51 1.0913 1.0913 1.0926 1.093 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 14 14 15 9 9 9 10 10 31 8 8 8 11 11 33 8 8 8 12 12 27 9 9 9 13 13 29 10 10 13 11 11 12 3 3 7 4 4 7 7 7 17 16 16 19 16 16 20 17 17 21 18 18 21 1 1 19 19 19 23 2 2 22 5 5 6 5 5 5 26 26 39 25 25 25 41 41 42 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 15 16 16 10 31 32 31 32 32 11 33 34 33 34 34 12 27 28 27 28 28 13 29 30 29 30 30 13 14 14 12 15 15 7 12 12 7 13 13 17 18 18 19 35 35 20 36 36 21 22 22 21 37 37 19 20 20 23 38 38 22 24 24 6 23 23 26 39 40 39 40 40 41 42 43 42 43 43 117.0434 109.2401 125.53 125.2297 111.8418 109.0503 110.2049 108.904 109.5549 107.1606 111.8338 109.0547 110.2065 108.8995 109.5597 107.1625 109.6112 110.7287 111.3214 108.8463 110.0245 106.2349 109.6077 110.7255 111.3255 108.835 110.044 106.2293 125.1202 126.1797 108.6952 125.123 126.1847 108.6888 125.0182 128.281 106.6958 124.9988 128.3164 106.6799 119.404 120.022 120.5738 120.8663 119.4395 119.6715 119.5319 120.3396 120.1284 117.4935 121.6063 120.8109 119.6333 120.2071 120.1522 120.1087 118.0005 121.8752 128.8298 116.0475 115.1098 123.2515 113.8295 122.8536 123.9847 112.2146 123.8004 107.0614 108.0293 107.9736 112.2831 112.2685 109.0332 111.0003 109.0159 111.0098 108.3817 108.987 108.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 25 25 24 24 24 15 15 16 16 14 14 16 16 14 14 15 15 10 10 10 31 31 31 32 32 32 9 9 9 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 8 8 27 27 28 28 9 9 29 29 30 30 10 10 14 14 10 10 13 13 11 11 12 12 7 7 18 18 7 7 17 17 16 16 35 35 16 16 36 36 17 17 22 22 17 17 21 21 18 18 37 37 19 19 38 38 2 2 22 22 5 5 5 39 39 39 40 40 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 6 23 26 39 40 3 12 3 12 4 13 4 13 17 18 17 18 11 33 34 11 33 34 11 33 34 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 14 13 14 13 14 12 15 12 15 12 15 11 15 11 15 3 7 3 7 4 7 4 7 19 35 19 35 20 36 20 36 21 22 21 22 21 37 21 37 1 20 1 20 23 38 23 38 1 19 1 19 2 24 2 24 5 6 5 6 41 42 43 41 42 43 41 42 -1.3631 178.4359 -179.1665 -58.0344 59.7497 -179.0854 0.1489 1.0635 -179.7022 -179.3363 -0.0845 0.5153 179.7671 -129.6317 50.5355 50.5404 -129.2923 -61.3755 59.1254 176.4989 59.1332 179.6341 -62.9924 176.5007 -62.9984 54.3751 43.6741 -76.4251 165.6314 -76.9198 162.981 45.0375 166.1695 46.0703 -71.8731 43.7079 -76.3729 165.69 -76.8835 163.0357 45.0987 166.2034 46.1226 -71.8145 -13.7621 165.3466 107.479 -73.4122 -136.4923 42.6164 -13.8007 165.4342 107.4273 -73.3378 -136.5464 42.6885 -1.3 179.3519 179.4595 0.1114 -0.1925 -179.3936 179.0379 -0.1633 -0.1411 -179.36 179.1982 -0.0206 -179.2742 2.4657 0.5576 -177.7025 -179.3323 0.726 0.8369 -179.1047 -1.6576 -178.2464 176.5984 0.0096 -1.0614 179.9343 178.8803 -0.124 179.971 1.4369 -3.4117 178.0542 -44.0127 137.3698 139.5107 -39.1068 -178.6556 -0.0918 0.3493 178.913 -3.1771 179.9462 175.4511 -1.4255 176.4012 -3.7994 -6.4539 173.3455 60.7824 -179.9049 -60.6001 -57.6189 61.6938 -179.0014 179.1073 -61.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 716 A 690 A 690 1106 716 102 102 2517.0088527201 43 43 43 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 -0.0471293155 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.319719 0.000000 6.759990 7.112289 0.000000 6.750736 3.914638 4.584115 0.000000 4.790194 3.922937 8.839863 7.330595 0.000000 6.124079 2.943459 9.419436 6.787194 2.251971 0.000000 5.947501 5.032407 2.327796 2.328077 7.473386 7.625653 0.000000 10.650558 8.782856 4.576651 5.209205 11.524636 11.324757 4.735853 0.000000 10.645986 8.327739 5.209341 4.577406 11.465150 11.010941 4.735921 1.537944 0.000000 9.516374 8.368728 3.130897 4.879397 10.854954 10.912133 3.766899 1.540297 2.549599 0.000000 9.512331 6.823595 4.879391 3.131396 10.080543 9.523335 3.767260 2.549487 1.540307 3.054991 0.000000 8.200969 6.930615 2.436105 3.475686 9.513048 9.531610 2.323725 2.476328 2.816811 1.489748 2.512965 0.000000 8.199024 6.139156 3.475854 2.436223 9.126223 8.849044 2.324047 2.816825 2.476216 2.513007 1.489666 1.340769 0.000000 6.861054 6.371274 1.215176 3.463428 8.565813 8.862801 1.407023 3.905065 4.282307 2.655987 3.750375 1.488759 2.300803 0.000000 6.857013 4.784975 3.463823 1.214947 7.813611 7.556067 1.407779 4.282088 3.905123 3.750317 2.655933 2.300672 1.488715 2.294994 0.000000 4.527216 4.425340 2.934180 2.928594 6.443579 6.837152 1.420298 6.142318 6.140999 5.098925 5.097077 3.707031 3.705989 2.513883 2.511154 0.000000 4.036348 3.244916 4.068175 3.079340 5.102888 5.474230 2.426715 6.952401 6.901367 6.076006 5.676444 4.657676 4.428429 3.616174 3.084786 1.390255 0.000000 4.009765 5.372061 3.103573 4.069076 6.991515 7.631147 2.438502 6.916516 6.963040 5.693320 6.084559 4.443596 4.668112 3.103529 3.623245 1.395092 2.419126 0.000000 2.751562 3.238985 5.080297 4.288622 4.186813 4.920845 3.719257 8.331600 8.284061 7.390977 7.049764 5.993637 5.808521 4.836432 4.433511 2.428333 1.401630 2.818978 0.000000 2.709109 5.387103 4.307546 5.047652 6.367907 7.265581 3.706325 8.282975 8.323039 7.055170 7.374537 5.806957 5.980506 4.437045 4.814913 2.406093 2.787376 1.389814 2.443225 0.000000 1.763104 4.457231 5.139974 5.124461 5.002346 5.994109 4.184845 8.892352 8.890012 7.782987 7.776514 6.446574 6.443193 5.133369 5.126045 2.764568 2.399944 2.402445 1.405706 1.389440 0.000000 3.053350 2.730904 6.356729 5.089791 2.732516 3.600909 4.928908 9.331340 9.256151 8.515952 7.929981 7.121259 6.814430 6.069483 5.434123 3.777174 2.502615 4.283467 1.465004 3.780725 2.496374 0.000000 4.195232 1.754720 7.166425 5.046365 2.349780 2.396599 5.453888 9.573673 9.357411 8.951557 7.931452 7.535014 7.011466 6.690149 5.633351 4.515200 3.156991 5.246229 2.531436 4.910814 3.690938 1.341010 0.000000 5.034261 2.727091 8.534414 6.391078 1.332928 1.217023 6.891343 10.837283 10.634284 10.282635 9.190133 8.898958 8.352990 8.088359 7.022617 5.977690 4.603227 6.682180 3.896198 6.234055 4.924760 2.492348 1.495735 0.000000 5.973888 5.113020 10.243471 8.686196 1.464316 2.695323 8.908645 12.839565 12.785666 12.218958 11.389541 10.900341 10.493076 9.982572 9.206762 7.902466 6.556969 8.442074 5.644561 7.770294 6.393997 4.193594 3.715388 2.386582 0.000000 6.023770 6.310628 10.595944 9.642884 2.391989 4.166324 9.541653 13.545837 13.627579 12.807696 12.298459 11.540387 11.288960 10.502974 10.025771 8.454504 7.189118 8.835917 6.164316 8.035374 6.690024 4.820894 4.722426 3.638295 1.509955 0.000000 9.765030 9.004653 3.324784 5.403989 11.527600 11.632625 4.195989 2.184575 2.942290 1.097100 3.645008 2.116341 3.131371 3.037162 4.282076 5.454867 6.587290 5.812708 7.842405 7.177344 8.064269 9.070055 9.582497 10.967873 12.925652 13.484826 0.000000 9.587783 8.722602 2.989410 5.527745 10.865376 11.096501 4.126422 2.189795 3.492481 1.094139 3.951206 2.129033 3.292711 2.864974 4.360169 5.336510 6.259504 5.896441 7.521185 7.193582 7.895783 8.611005 9.124661 10.406284 12.198529 12.683670 1.752701 0.000000 9.768401 6.609128 5.402509 3.324045 9.808388 9.142843 4.196208 2.941690 2.184562 3.644321 1.097124 3.130892 2.116144 4.281222 3.036458 5.454234 5.797096 6.596384 7.166883 7.822177 8.055381 7.876672 7.746094 8.893695 11.047133 11.999589 4.425166 4.353238 0.000000 9.575750 6.690390 5.529046 2.991275 10.200627 9.478226 4.127296 3.492531 2.189849 3.951716 1.094131 3.293091 2.129199 4.361040 2.865645 5.332865 5.876863 6.264577 7.183654 7.500873 7.886740 8.044645 7.959905 9.221550 11.506700 12.494358 4.354733 4.921505 1.752650 0.000000 10.733427 8.581265 4.847858 5.293163 11.180651 10.959472 4.914328 1.095811 2.160145 2.160324 2.773264 2.850126 3.068398 4.172324 4.430261 6.280990 6.910215 7.201844 8.293338 8.520487 8.986566 9.164310 9.335442 10.509536 12.436539 13.146135 3.062172 2.424623 2.745093 3.820511 0.000000 11.600542 9.873946 5.287038 6.264104 12.585662 12.412554 5.720532 1.092481 2.172413 2.166215 3.494663 3.409317 3.862674 4.773050 5.331575 7.114515 7.984704 7.792308 9.350871 9.166806 9.850008 10.380906 10.653551 11.918541 13.898770 14.576435 2.431179 2.598693 3.886233 4.330102 1.760897 0.000000 10.720370 8.732417 5.294062 4.849326 11.942508 11.522059 4.913931 2.160207 1.095817 2.773419 2.160280 3.068066 2.849646 4.430625 4.172496 6.277771 7.185111 6.918650 8.523812 8.287083 8.985131 9.599449 9.769983 11.111246 13.304571 14.132197 2.745919 3.820752 3.062233 2.424953 3.060886 2.515214 0.000000 11.596916 8.918618 6.264034 5.287725 12.144368 11.543698 5.720768 2.172433 1.092479 3.494751 2.166284 3.862736 3.409309 5.331747 4.773089 7.113304 7.776888 7.994894 9.164284 9.340035 9.846001 10.052869 10.046223 11.259714 13.419952 14.320935 3.886695 4.330040 2.431511 2.598428 2.515130 2.476654 1.760923 0.000000 4.901411 2.787451 4.435891 2.748731 4.971477 5.055932 2.635693 6.662085 6.579097 5.984885 5.269061 4.584638 4.176511 3.807923 2.896290 2.139222 1.080312 3.392270 2.151923 3.866937 3.384792 2.721792 2.968977 4.324813 6.370457 7.136847 6.643152 6.172693 5.199812 5.508878 6.480267 7.729327 7.006675 7.359672 0.000000 4.856260 6.328002 2.774270 4.469909 8.071734 8.686529 2.668727 6.615018 6.700484 5.302622 6.023936 4.212586 4.623060 2.930016 3.844911 2.154476 3.399370 1.081944 3.900796 2.147492 3.384956 5.365388 6.309995 7.756165 9.520583 9.886988 5.231826 5.538267 6.681022 6.212260 7.042310 7.394187 6.517679 7.767964 4.284017 0.000000 2.829711 6.351035 4.857603 5.990677 7.091980 8.108478 4.583570 8.987603 9.052940 7.685120 8.199943 6.531096 6.803317 5.148441 5.719281 3.390050 3.869421 2.148432 3.419213 1.082076 2.147516 4.643108 5.808823 7.059596 8.439153 8.582835 7.679100 7.805798 8.725905 8.302718 9.302834 9.809225 8.920569 10.094980 4.948992 2.477307 0.000000 2.779296 3.691026 6.897996 6.125695 2.308763 3.836383 5.743243 10.144794 10.171606 9.258209 8.890711 7.913617 7.722778 6.770414 6.383036 4.527307 3.353063 4.841394 2.171659 4.117966 2.768103 1.084035 2.051148 2.627024 3.679583 4.017075 9.802321 9.257868 8.831647 9.058529 9.953417 11.173651 10.520469 10.989622 3.640298 5.905609 4.828889 0.000000 6.207673 5.250149 10.881713 9.011906 2.079538 2.650354 9.410388 13.433208 13.271494 12.833799 11.831169 11.466616 10.978249 10.565513 9.638020 8.374336 7.035939 8.868069 6.069559 8.142189 6.754784 4.624784 4.020869 2.642151 1.091347 2.172718 13.508168 12.887948 11.513411 11.852895 13.073939 14.507370 13.747729 13.892082 6.886521 9.944946 8.768558 4.198483 0.000000 6.832056 5.241534 10.482850 8.779731 2.078807 2.656141 9.118926 12.763626 12.719348 12.250089 11.325844 10.974164 10.522825 10.164015 9.312924 8.243175 6.869709 8.929154 6.139361 8.395492 7.048374 4.697304 4.043582 2.653201 1.091319 2.172518 13.025949 12.212884 10.883865 11.475196 12.279557 13.817592 13.314045 13.286115 6.516870 10.005722 9.144588 4.323678 1.777309 0.000000 5.355085 6.462606 10.509250 9.717937 2.653336 4.581795 9.506784 13.725160 13.795202 12.894534 12.476475 11.601855 11.394733 10.476624 10.081202 8.316563 7.122412 8.532413 5.955913 7.596743 6.266310 4.704145 4.807858 3.914437 2.157791 1.092556 13.497906 12.789006 12.270355 12.639926 13.404686 14.752155 14.224403 14.544160 7.231218 9.561619 8.032022 3.795606 2.513482 3.078921 0.000000 7.036278 7.204853 11.662894 10.642211 3.345321 4.799212 10.606175 14.539548 14.618678 13.835871 13.279231 12.579376 12.307294 11.566033 11.055117 9.536991 8.259283 9.928294 7.247909 9.116491 7.769327 5.886627 5.694694 4.485466 2.133133 1.093048 14.534131 13.699029 12.938667 13.469825 14.105326 15.569806 15.148400 15.283509 8.167294 10.979416 9.642336 5.104822 2.509196 2.508243 1.772460 0.000000 6.066964 6.454708 10.093742 9.501615 2.651982 4.584880 9.216657 13.068638 13.263132 12.311762 11.996710 11.113543 10.954919 10.069720 9.769258 8.182852 6.956660 8.594359 6.025614 7.866272 6.580447 4.774161 4.825845 3.921252 2.157906 1.092550 13.013406 12.106380 11.680014 12.284945 12.629171 14.072442 13.804010 13.964799 6.878471 9.623275 8.439686 3.932290 3.079139 2.514032 1.778785 1.772331 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9996,3.1482,-.7499;-1.8211,-2.0128,-1.2732;3.322,2.105,1.4056;2.0295,-1.3133,-1.3617;-4.959,-.9319,.8183;-4.5301,-2.7716,-.4076;2.3124,.5729,-.0268;6.5575,-1.1258,1.207;6.4319,-1.7579,-.1894;5.8236,.2258,1.2924;4.9646,-2.0496,-.5563;4.4943,.1158,.629;4.1132,-.889,-.1728;3.367,1.08,.7545;2.7155,-.6385,-.62;1.0419,1.1849,-.1956;-.1101,.432,.0015;.9575,2.5291,-.5594;-1.3793,1.0008,-.1716;-.291,3.1214,-.7082;-1.4388,2.3627,-.5147;-2.6039,.2333,.0684;-2.8958,-1.0218,-.3028;-4.2001,-1.6802,.0177;-6.2777,-1.4615,1.1717;-6.9441,-.436,2.0573;6.4031,1.0143,.7963;5.6986,.5456,2.3312;4.6034,-2.9427,-.0315;4.8556,-2.2578,-1.6249;6.1297,-1.8095,1.9489;7.6099,-.9874,1.4653;6.8537,-1.0713,-.9321;7.012,-2.6823,-.2387;-.024,-.597,.3191;1.8564,3.1077,-.7259;-.3692,4.1635,-.989;-3.3937,.7512,.6004;-6.8318,-1.6325,.2472;-6.132,-2.4156,1.681;-7.0654,.5147,1.5328;-7.9341,-.8012,2.3425;-6.3636,-.2682,2.9676; 0.3119688 0.0806386 0.0698868 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= 690 RedAO= T EigKep= 1.23D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.78D-07 NBFU= 686 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= 700 700 700 700 700 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.74105796999 -2010.74105796998 0.000000000008 -2010.74105797 2 2.004063065048e+03 -9.763899487801e+03 3.232117958814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13417 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 690000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.96D-14 1.00D-09 XBig12= 3.73D+02 8.09D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.96D-14 1.00D-09 XBig12= 7.49D+01 1.14D+00. 129 vectors produced by pass 2 Test12= 5.96D-14 1.00D-09 XBig12= 8.62D-01 7.26D-02. 129 vectors produced by pass 3 Test12= 5.96D-14 1.00D-09 XBig12= 5.01D-03 4.96D-03. 129 vectors produced by pass 4 Test12= 5.96D-14 1.00D-09 XBig12= 1.74D-05 3.36D-04. 117 vectors produced by pass 5 Test12= 5.96D-14 1.00D-09 XBig12= 4.06D-08 1.68D-05. 62 vectors produced by pass 6 Test12= 5.96D-14 1.00D-09 XBig12= 6.69D-11 5.81D-07. 3 vectors produced by pass 7 Test12= 5.96D-14 1.00D-09 XBig12= 1.13D-13 2.83D-08. 1 vectors produced by pass 8 Test12= 5.96D-14 1.00D-09 XBig12= 1.83D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 828 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.177 21.897 446.456 14.901 44.134 287.032 444.006 26.633 483.237 18.162 56.423 310.479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44088.600S 2024-09-16T19:52:11.000 -101.56724 -101.56697 -19.18160 -19.14146 -19.14144 -19.13159 -14.37847 -10.32892 -10.31290 -10.31282 -10.25970 -10.25478 -10.23947 -10.22911 -10.21910 -10.21643 -10.20541 -10.20460 -10.20032 -10.19821 -10.19764 -10.17770 -10.17766 -10.16563 -10.16542 -10.16096 -9.48198 -9.48161 -7.24663 -7.24609 -7.23693 -7.23657 -7.23621 -7.23608 -1.12619 -1.09493 -1.07767 -1.03929 -0.98467 -0.91636 -0.89327 -0.87566 -0.84690 -0.81231 -0.79152 -0.78694 -0.76175 -0.75569 -0.74054 -0.68505 -0.67371 -0.66575 -0.64288 -0.62347 -0.61429 -0.60653 -0.57709 -0.56561 -0.55112 -0.53720 -0.53137 -0.50445 -0.50355 -0.50325 -0.49908 -0.48894 -0.48618 -0.46864 -0.46812 -0.45705 -0.44981 -0.44169 -0.43822 -0.43549 -0.43103 -0.41928 -0.41692 -0.41375 -0.41097 -0.40522 -0.39590 -0.39269 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0.86255 0.87536 0.87747 0.87914 0.88273 0.88965 0.90064 0.90481 0.90774 0.91405 0.91923 0.92327 0.92674 0.93343 0.93693 0.94879 0.95023 0.95545 0.95715 0.96141 0.96652 0.97260 0.97523 0.99896 1.01421 1.01892 1.02264 1.03230 1.03948 1.04730 1.05100 1.05963 1.06468 1.07570 1.08428 1.09862 1.09985 1.10226 1.11049 1.11296 1.11983 1.13585 1.14766 1.15220 1.16480 1.17029 1.17477 1.17544 1.18695 1.20265 1.20420 1.21346 1.22514 1.23990 1.24342 1.24853 1.25870 1.26741 1.26854 1.27143 1.28029 1.28780 1.29513 1.29732 1.30964 1.31476 1.33949 1.35046 1.36341 1.37612 1.38413 1.38803 1.39793 1.41704 1.42743 1.43214 1.46222 1.47312 1.48743 1.50016 1.50327 1.50987 1.51444 1.51686 1.52715 1.53092 1.53487 1.54519 1.55564 1.55872 1.56354 1.57008 1.57715 1.58331 1.58918 1.59070 1.59750 1.61106 1.62730 1.62909 1.63314 1.64134 1.65258 1.65815 1.66188 1.66269 1.66636 1.68039 1.68789 1.69326 1.70315 1.70862 1.71265 1.71890 1.72978 1.73368 1.74019 1.75124 1.75501 1.77173 1.77342 1.77969 1.78795 1.79063 1.79792 1.81058 1.82675 1.83004 1.84172 1.85009 1.85886 1.87104 1.87624 1.88399 1.90610 1.91324 1.91903 1.92845 1.93850 1.94747 1.95622 1.96945 1.97513 1.97932 1.98739 2.00017 2.00631 2.01560 2.03706 2.05030 2.05574 2.06468 2.07291 2.07789 2.09103 2.10401 2.11245 2.13084 2.14985 2.17182 2.18044 2.18759 2.19635 2.19983 2.21430 2.22725 2.23176 2.23919 2.24589 2.25112 2.26444 2.28104 2.28793 2.29189 2.31075 2.32487 2.33309 2.34649 2.34706 2.35461 2.38223 2.40907 2.41105 2.41355 2.45228 2.46052 2.46678 2.47073 2.47573 2.51035 2.51169 2.51412 2.54691 2.55356 2.55639 2.55871 2.56659 2.57800 2.58050 2.59042 2.59800 2.60101 2.62366 2.64034 2.65062 2.65928 2.66181 2.66573 2.67496 2.68032 2.68702 2.70362 2.71572 2.72159 2.73059 2.73717 2.74897 2.75332 2.76989 2.77315 2.78124 2.78356 2.79287 2.80394 2.81290 2.81961 2.82500 2.83037 2.83292 2.83876 2.84832 2.86197 2.86970 2.87299 2.87823 2.88678 2.90106 2.91892 2.92931 2.93508 2.94307 2.94485 2.95744 2.96010 2.98371 2.98930 3.00183 3.00569 3.01701 3.03608 3.05117 3.07499 3.09460 3.09562 3.15049 3.16569 3.18361 3.18741 3.18978 3.21069 3.21250 3.23927 3.25783 3.28307 3.31160 3.32939 3.34724 3.34907 3.36402 3.38968 3.41267 3.42165 3.44613 3.47737 3.49683 3.52945 3.55002 3.57249 3.57958 3.58323 3.60913 3.66456 3.74388 3.74545 3.78186 3.78250 3.80437 3.82434 3.82489 3.82714 3.83835 3.86438 3.90350 3.95765 3.96445 4.03014 4.04113 4.06149 4.10381 4.14126 4.15143 4.16205 4.18933 4.23793 4.27031 4.28706 4.31124 4.44538 4.48784 4.83628 4.98942 5.02846 5.04237 5.05678 5.06752 5.07767 5.20396 5.26361 5.28708 5.35658 5.64708 5.74543 5.80185 5.85319 9.79160 9.81672 23.51910 23.65486 23.68878 23.82592 23.84513 23.84731 23.86223 23.88410 23.91463 23.93601 23.95061 23.95642 23.96092 23.97995 24.01672 24.07669 24.15642 24.18063 24.20477 25.85351 25.90004 26.19681 26.30784 26.67732 26.69632 35.57376 49.89824 49.99436 50.00671 50.06224 215.78832 215.81741 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 Cl Cl O O O O N 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 0.482866 0.331572 -0.387603 -0.371998 -0.123978 -0.343953 0.463098 -0.337226 -0.343007 -0.629668 -0.644301 0.660872 0.543005 -0.124732 -0.112520 -0.809625 -0.504468 0.192919 0.504878 -0.371924 0.045592 -1.186104 1.287167 -0.787744 -0.009581 -0.569305 0.204709 0.196328 0.204589 0.196212 0.171797 0.166963 0.171847 0.166970 0.187442 0.185276 0.192403 0.233623 0.187570 0.187269 0.159705 0.171929 0.161136 -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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C 0.482866 0.331572 -0.387603 -0.371998 -0.123978 -0.343953 0.463098 0.001533 -0.004190 -0.228631 -0.243500 0.660872 0.543005 -0.124732 -0.112520 -0.809625 -0.317026 0.378195 0.504878 -0.179520 0.045592 -0.952481 1.287167 -0.787744 0.365257 -0.076537 -0.00000 1.80080348e+00 7.70631555e-01 1.33843591e+00 4.54176516e+02 2.18971413e+01 4.46456239e+02 1.49012949e+01 4.41336833e+01 2.87031622e+02 -7.9241 -4.0211 0.0009 0.0015 0.0026 4.7855 18.2695 27.6133 28.4748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3029 27.6037 28.1657 38.9087 41.8151 63.7314 69.2966 84.3288 94.8189 110.7245 116.1122 118.5319 137.0044 141.2199 208.3352 209.6758 233.7482 245.8089 252.4739 263.1528 276.1475 290.4495 292.0416 333.1014 344.4710 353.6770 372.7846 430.1994 436.1057 444.4786 460.3505 463.4303 472.8807 504.6171 541.9136 554.4464 589.4050 624.7919 655.7648 682.4764 696.9192 727.6794 733.8630 756.8801 762.3000 767.6991 770.5159 810.4226 830.7180 837.5619 838.6705 857.1361 874.9704 879.6126 911.3698 914.1686 935.5689 958.6488 966.3996 979.2520 1010.6461 1041.6947 1049.8459 1060.8418 1076.5287 1094.0649 1104.6488 1119.8518 1131.8983 1148.1159 1164.9797 1169.2117 1189.9943 1220.7651 1236.7740 1244.3933 1251.6487 1265.3824 1288.0917 1301.4875 1304.6308 1320.1140 1344.5035 1359.2191 1361.6704 1377.0444 1394.4492 1397.8272 1409.9681 1421.4594 1443.5836 1447.1893 1449.3054 1466.1803 1477.3025 1477.4579 1482.5791 1499.3385 1501.1133 1603.7788 1634.7139 1663.1369 1679.9984 1683.7143 1709.5004 1779.3217 3017.1113 3017.2070 3021.9813 3028.0460 3036.9508 3063.2989 3064.4038 3065.7630 3079.5978 3080.4397 3100.7959 3108.0179 3125.1488 3183.7292 3205.5520 3217.7011 3224.4880 4.9755 6.1140 5.7635 7.3491 7.3494 5.0654 8.1099 4.3948 3.5116 3.9218 3.2410 2.8661 7.4744 9.1744 8.1919 7.0225 6.5963 7.9872 2.6612 1.4168 7.0497 2.0622 3.5679 7.0994 5.3960 6.4917 7.0289 4.7088 4.5299 4.0601 3.9134 4.4725 4.1271 3.9001 6.3510 2.8558 4.0847 6.0918 8.1301 5.9310 6.5731 5.5789 4.3983 7.4825 3.9046 4.6553 6.4941 6.0803 1.1099 1.5498 1.6714 2.3951 3.0593 2.9998 1.5076 1.5790 1.5746 2.4582 4.2225 1.3581 2.9519 5.9463 6.3802 2.4496 4.0054 2.0030 3.6664 3.1734 2.1913 1.1443 1.5978 1.5294 1.4218 2.0199 4.3791 1.8160 1.2797 3.2657 1.2204 1.0972 3.6704 1.7384 1.7087 1.4538 1.3557 1.6546 1.3356 4.0850 3.1174 1.3875 3.4671 1.1601 1.0848 1.0370 1.0626 1.0969 1.0928 1.3776 1.7945 6.4681 5.8238 7.3794 12.9472 12.1811 9.2540 12.8861 1.0685 1.0703 1.0663 1.0620 1.0350 1.0924 1.0936 1.0576 1.0959 1.1034 1.1056 1.1013 1.1097 1.0873 1.0902 1.0965 1.0926 0.0009 0.0027 0.0027 0.0066 0.0076 0.0121 0.0229 0.0184 0.0186 0.0283 0.0257 0.0237 0.0827 0.1078 0.2095 0.1819 0.2123 0.2843 0.0999 0.0578 0.3167 0.1025 0.1793 0.4641 0.3772 0.4784 0.5755 0.5135 0.5076 0.4726 0.4886 0.5659 0.5437 0.5851 1.0989 0.5172 0.8361 1.4011 2.0599 1.6276 1.8810 1.7405 1.3956 2.5255 1.3369 1.6165 2.2716 2.3529 0.4513 0.6405 0.6927 1.0367 1.3799 1.3675 0.7378 0.7775 0.8120 1.3310 2.3235 0.7673 1.7765 3.8017 4.1432 1.6242 2.7349 1.4126 2.6360 2.3447 1.6541 0.8887 1.2777 1.2319 1.1863 1.7736 3.9465 1.6568 1.1812 3.0809 1.1930 1.0950 3.6808 1.7849 1.8199 1.5825 1.4810 1.8485 1.5302 4.7028 3.6514 1.6518 4.2570 1.4315 1.3425 1.3134 1.3664 1.4108 1.4152 1.8246 2.3824 9.8020 9.1693 12.0261 21.5301 20.3457 15.9338 24.0371 5.7305 5.7410 5.7371 5.7374 5.6244 6.0399 6.0507 5.8565 6.1236 6.1692 6.2634 6.2681 6.3853 6.4931 6.6000 6.6885 6.6929 2.4153 0.5623 1.2962 1.2325 0.2748 2.0298 1.3898 0.2066 1.2461 7.3945 1.2553 3.0058 3.7680 11.7355 3.5165 2.5306 3.9296 1.7936 0.1264 0.2229 0.8922 0.7225 11.4905 10.3330 21.0184 2.3135 11.1925 15.7461 10.0350 1.6924 13.2146 18.0534 2.0201 27.9637 9.6978 3.5787 3.1153 18.3501 4.4619 17.4048 2.4649 56.2668 36.7458 5.8013 53.9075 6.2840 53.8974 67.1237 1.2816 27.1377 17.1989 1.9901 25.1667 83.4462 3.7099 4.7978 23.8447 11.5215 3.9015 1.8394 62.9339 376.0941 119.1999 33.1158 147.7172 0.9655 38.4818 71.1307 19.7023 10.1539 4.0011 8.8837 14.1239 78.7949 827.8935 41.7875 2.4768 144.3853 15.9198 2.2199 10.3866 19.9621 12.1885 0.6005 4.0857 62.7084 87.4810 500.2807 6.5978 25.8152 183.4708 13.0026 48.1514 14.2391 2.6258 12.0920 2.9637 118.7280 234.0232 31.3117 36.8542 106.3257 2141.2164 1170.3412 44.8913 47.2783 26.5483 0.6420 23.1524 73.2751 19.3218 59.6008 0.9175 24.2290 77.6606 73.1769 3.9758 34.0777 58.6592 13.6037 0.6658 0.2155 2.1708 -0.01 0.03 -0.01 -0.01 0.06 -0.11 -0.03 0.01 -0.03 0.01 0.03 -0.07 0.08 -0.04 0.07 0.04 0.00 -0.01 0.00 0.04 -0.08 -0.11 -0.08 0.15 -0.06 -0.08 0.14 -0.07 -0.06 0.10 -0.05 -0.04 0.06 -0.04 -0.02 0.03 -0.03 -0.01 0.02 -0.02 0.01 -0.03 -0.00 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Gaussian 16 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8526,3.3694,-.5581;-1.8306,-1.725,-1.6995;3.3698,1.8375,1.5943;2.0419,-1.1594,-1.6104;-4.9874,-.8014,.4384;-4.5859,-2.4877,-.999;2.35,.5338,-.0425;6.5014,-1.4579,1.0654;6.3934,-1.9055,-.402;5.8104,-.102,1.3032;4.928,-2.096,-.8365;4.4968,-.0802,.6007;4.105,-.9624,-.3297;3.3988,.9009,.8206;2.7291,-.6077,-.774;1.1054,1.2076,-.1622;-.0757,.478,-.0881;1.0753,2.5888,-.3558;-1.3203,1.1095,-.2174;-.1484,3.2398,-.4577;-1.3255,2.5048,-.3877;-2.5756,.3627,-.1043;-2.8984,-.8249,-.6371;-4.2319,-1.4706,-.4322;-6.332,-1.323,.6918;-6.9883,-.3929,1.6839;6.4289,.7209,.9238;5.6675,.0899,2.3709;4.5233,-3.0341,-.4367;4.8415,-2.1649,-1.925;6.0312,-2.2131,1.7052;7.5503,-1.3909,1.3633;6.8579,-1.1472,-1.0424;6.944,-2.8368,-.5539;-.0322,-.585,.0994;1.997,3.1509,-.4273;-.1845,4.3109,-.6068;-3.3622,.8381,.4703;-6.8659,-1.357,-.2594;-6.2318,-2.3379,1.0802;-7.0639,.6197,1.2805;-7.9973,-.7549,1.8978;-6.4279,-.3612,2.6212; 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 cinidon-ethyl 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 14.2400000 14.2400000 5.6000000 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 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 716 A 690 A 690 1106 716 102 102 2517.0088527201 43 43 43 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 -0.0471293155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.319719 0.000000 6.759990 7.112289 0.000000 6.750736 3.914638 4.584115 0.000000 4.790194 3.922937 8.839863 7.330595 0.000000 6.124079 2.943459 9.419436 6.787194 2.251971 0.000000 5.947501 5.032407 2.327796 2.328077 7.473386 7.625653 0.000000 10.650558 8.782856 4.576651 5.209205 11.524636 11.324757 4.735853 0.000000 10.645986 8.327739 5.209341 4.577406 11.465150 11.010941 4.735921 1.537944 0.000000 9.516374 8.368728 3.130897 4.879397 10.854954 10.912133 3.766899 1.540297 2.549599 0.000000 9.512331 6.823595 4.879391 3.131396 10.080543 9.523335 3.767260 2.549487 1.540307 3.054991 0.000000 8.200969 6.930615 2.436105 3.475686 9.513048 9.531610 2.323725 2.476328 2.816811 1.489748 2.512965 0.000000 8.199024 6.139156 3.475854 2.436223 9.126223 8.849044 2.324047 2.816825 2.476216 2.513007 1.489666 1.340769 0.000000 6.861054 6.371274 1.215176 3.463428 8.565813 8.862801 1.407023 3.905065 4.282307 2.655987 3.750375 1.488759 2.300803 0.000000 6.857013 4.784975 3.463823 1.214947 7.813611 7.556067 1.407779 4.282088 3.905123 3.750317 2.655933 2.300672 1.488715 2.294994 0.000000 4.527216 4.425340 2.934180 2.928594 6.443579 6.837152 1.420298 6.142318 6.140999 5.098925 5.097077 3.707031 3.705989 2.513883 2.511154 0.000000 4.036348 3.244916 4.068175 3.079340 5.102888 5.474230 2.426715 6.952401 6.901367 6.076006 5.676444 4.657676 4.428429 3.616174 3.084786 1.390255 0.000000 4.009765 5.372061 3.103573 4.069076 6.991515 7.631147 2.438502 6.916516 6.963040 5.693320 6.084559 4.443596 4.668112 3.103529 3.623245 1.395092 2.419126 0.000000 2.751562 3.238985 5.080297 4.288622 4.186813 4.920845 3.719257 8.331600 8.284061 7.390977 7.049764 5.993637 5.808521 4.836432 4.433511 2.428333 1.401630 2.818978 0.000000 2.709109 5.387103 4.307546 5.047652 6.367907 7.265581 3.706325 8.282975 8.323039 7.055170 7.374537 5.806957 5.980506 4.437045 4.814913 2.406093 2.787376 1.389814 2.443225 0.000000 1.763104 4.457231 5.139974 5.124461 5.002346 5.994109 4.184845 8.892352 8.890012 7.782987 7.776514 6.446574 6.443193 5.133369 5.126045 2.764568 2.399944 2.402445 1.405706 1.389440 0.000000 3.053350 2.730904 6.356729 5.089791 2.732516 3.600909 4.928908 9.331340 9.256151 8.515952 7.929981 7.121259 6.814430 6.069483 5.434123 3.777174 2.502615 4.283467 1.465004 3.780725 2.496374 0.000000 4.195232 1.754720 7.166425 5.046365 2.349780 2.396599 5.453888 9.573673 9.357411 8.951557 7.931452 7.535014 7.011466 6.690149 5.633351 4.515200 3.156991 5.246229 2.531436 4.910814 3.690938 1.341010 0.000000 5.034261 2.727091 8.534414 6.391078 1.332928 1.217023 6.891343 10.837283 10.634284 10.282635 9.190133 8.898958 8.352990 8.088359 7.022617 5.977690 4.603227 6.682180 3.896198 6.234055 4.924760 2.492348 1.495735 0.000000 5.973888 5.113020 10.243471 8.686196 1.464316 2.695323 8.908645 12.839565 12.785666 12.218958 11.389541 10.900341 10.493076 9.982572 9.206762 7.902466 6.556969 8.442074 5.644561 7.770294 6.393997 4.193594 3.715388 2.386582 0.000000 6.023770 6.310628 10.595944 9.642884 2.391989 4.166324 9.541653 13.545837 13.627579 12.807696 12.298459 11.540387 11.288960 10.502974 10.025771 8.454504 7.189118 8.835917 6.164316 8.035374 6.690024 4.820894 4.722426 3.638295 1.509955 0.000000 9.765030 9.004653 3.324784 5.403989 11.527600 11.632625 4.195989 2.184575 2.942290 1.097100 3.645008 2.116341 3.131371 3.037162 4.282076 5.454867 6.587290 5.812708 7.842405 7.177344 8.064269 9.070055 9.582497 10.967873 12.925652 13.484826 0.000000 9.587783 8.722602 2.989410 5.527745 10.865376 11.096501 4.126422 2.189795 3.492481 1.094139 3.951206 2.129033 3.292711 2.864974 4.360169 5.336510 6.259504 5.896441 7.521185 7.193582 7.895783 8.611005 9.124661 10.406284 12.198529 12.683670 1.752701 0.000000 9.768401 6.609128 5.402509 3.324045 9.808388 9.142843 4.196208 2.941690 2.184562 3.644321 1.097124 3.130892 2.116144 4.281222 3.036458 5.454234 5.797096 6.596384 7.166883 7.822177 8.055381 7.876672 7.746094 8.893695 11.047133 11.999589 4.425166 4.353238 0.000000 9.575750 6.690390 5.529046 2.991275 10.200627 9.478226 4.127296 3.492531 2.189849 3.951716 1.094131 3.293091 2.129199 4.361040 2.865645 5.332865 5.876863 6.264577 7.183654 7.500873 7.886740 8.044645 7.959905 9.221550 11.506700 12.494358 4.354733 4.921505 1.752650 0.000000 10.733427 8.581265 4.847858 5.293163 11.180651 10.959472 4.914328 1.095811 2.160145 2.160324 2.773264 2.850126 3.068398 4.172324 4.430261 6.280990 6.910215 7.201844 8.293338 8.520487 8.986566 9.164310 9.335442 10.509536 12.436539 13.146135 3.062172 2.424623 2.745093 3.820511 0.000000 11.600542 9.873946 5.287038 6.264104 12.585662 12.412554 5.720532 1.092481 2.172413 2.166215 3.494663 3.409317 3.862674 4.773050 5.331575 7.114515 7.984704 7.792308 9.350871 9.166806 9.850008 10.380906 10.653551 11.918541 13.898770 14.576435 2.431179 2.598693 3.886233 4.330102 1.760897 0.000000 10.720370 8.732417 5.294062 4.849326 11.942508 11.522059 4.913931 2.160207 1.095817 2.773419 2.160280 3.068066 2.849646 4.430625 4.172496 6.277771 7.185111 6.918650 8.523812 8.287083 8.985131 9.599449 9.769983 11.111246 13.304571 14.132197 2.745919 3.820752 3.062233 2.424953 3.060886 2.515214 0.000000 11.596916 8.918618 6.264034 5.287725 12.144368 11.543698 5.720768 2.172433 1.092479 3.494751 2.166284 3.862736 3.409309 5.331747 4.773089 7.113304 7.776888 7.994894 9.164284 9.340035 9.846001 10.052869 10.046223 11.259714 13.419952 14.320935 3.886695 4.330040 2.431511 2.598428 2.515130 2.476654 1.760923 0.000000 4.901411 2.787451 4.435891 2.748731 4.971477 5.055932 2.635693 6.662085 6.579097 5.984885 5.269061 4.584638 4.176511 3.807923 2.896290 2.139222 1.080312 3.392270 2.151923 3.866937 3.384792 2.721792 2.968977 4.324813 6.370457 7.136847 6.643152 6.172693 5.199812 5.508878 6.480267 7.729327 7.006675 7.359672 0.000000 4.856260 6.328002 2.774270 4.469909 8.071734 8.686529 2.668727 6.615018 6.700484 5.302622 6.023936 4.212586 4.623060 2.930016 3.844911 2.154476 3.399370 1.081944 3.900796 2.147492 3.384956 5.365388 6.309995 7.756165 9.520583 9.886988 5.231826 5.538267 6.681022 6.212260 7.042310 7.394187 6.517679 7.767964 4.284017 0.000000 2.829711 6.351035 4.857603 5.990677 7.091980 8.108478 4.583570 8.987603 9.052940 7.685120 8.199943 6.531096 6.803317 5.148441 5.719281 3.390050 3.869421 2.148432 3.419213 1.082076 2.147516 4.643108 5.808823 7.059596 8.439153 8.582835 7.679100 7.805798 8.725905 8.302718 9.302834 9.809225 8.920569 10.094980 4.948992 2.477307 0.000000 2.779296 3.691026 6.897996 6.125695 2.308763 3.836383 5.743243 10.144794 10.171606 9.258209 8.890711 7.913617 7.722778 6.770414 6.383036 4.527307 3.353063 4.841394 2.171659 4.117966 2.768103 1.084035 2.051148 2.627024 3.679583 4.017075 9.802321 9.257868 8.831647 9.058529 9.953417 11.173651 10.520469 10.989622 3.640298 5.905609 4.828889 0.000000 6.207673 5.250149 10.881713 9.011906 2.079538 2.650354 9.410388 13.433208 13.271494 12.833799 11.831169 11.466616 10.978249 10.565513 9.638020 8.374336 7.035939 8.868069 6.069559 8.142189 6.754784 4.624784 4.020869 2.642151 1.091347 2.172718 13.508168 12.887948 11.513411 11.852895 13.073939 14.507370 13.747729 13.892082 6.886521 9.944946 8.768558 4.198483 0.000000 6.832056 5.241534 10.482850 8.779731 2.078807 2.656141 9.118926 12.763626 12.719348 12.250089 11.325844 10.974164 10.522825 10.164015 9.312924 8.243175 6.869709 8.929154 6.139361 8.395492 7.048374 4.697304 4.043582 2.653201 1.091319 2.172518 13.025949 12.212884 10.883865 11.475196 12.279557 13.817592 13.314045 13.286115 6.516870 10.005722 9.144588 4.323678 1.777309 0.000000 5.355085 6.462606 10.509250 9.717937 2.653336 4.581795 9.506784 13.725160 13.795202 12.894534 12.476475 11.601855 11.394733 10.476624 10.081202 8.316563 7.122412 8.532413 5.955913 7.596743 6.266310 4.704145 4.807858 3.914437 2.157791 1.092556 13.497906 12.789006 12.270355 12.639926 13.404686 14.752155 14.224403 14.544160 7.231218 9.561619 8.032022 3.795606 2.513482 3.078921 0.000000 7.036278 7.204853 11.662894 10.642211 3.345321 4.799212 10.606175 14.539548 14.618678 13.835871 13.279231 12.579376 12.307294 11.566033 11.055117 9.536991 8.259283 9.928294 7.247909 9.116491 7.769327 5.886627 5.694694 4.485466 2.133133 1.093048 14.534131 13.699029 12.938667 13.469825 14.105326 15.569806 15.148400 15.283509 8.167294 10.979416 9.642336 5.104822 2.509196 2.508243 1.772460 0.000000 6.066964 6.454708 10.093742 9.501615 2.651982 4.584880 9.216657 13.068638 13.263132 12.311762 11.996710 11.113543 10.954919 10.069720 9.769258 8.182852 6.956660 8.594359 6.025614 7.866272 6.580447 4.774161 4.825845 3.921252 2.157906 1.092550 13.013406 12.106380 11.680014 12.284945 12.629171 14.072442 13.804010 13.964799 6.878471 9.623275 8.439686 3.932290 3.079139 2.514032 1.778785 1.772331 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9996,3.1482,-.7499;-1.8211,-2.0128,-1.2732;3.322,2.105,1.4056;2.0295,-1.3133,-1.3617;-4.959,-.9319,.8183;-4.5301,-2.7716,-.4076;2.3124,.5729,-.0268;6.5575,-1.1258,1.207;6.4319,-1.7579,-.1894;5.8236,.2258,1.2924;4.9646,-2.0496,-.5563;4.4943,.1158,.629;4.1132,-.889,-.1728;3.367,1.08,.7545;2.7155,-.6385,-.62;1.0419,1.1849,-.1956;-.1101,.432,.0015;.9575,2.5291,-.5594;-1.3793,1.0008,-.1716;-.291,3.1214,-.7082;-1.4388,2.3627,-.5147;-2.6039,.2333,.0684;-2.8958,-1.0218,-.3028;-4.2001,-1.6802,.0177;-6.2777,-1.4615,1.1717;-6.9441,-.436,2.0573;6.4031,1.0143,.7963;5.6986,.5456,2.3312;4.6034,-2.9427,-.0315;4.8556,-2.2578,-1.6249;6.1297,-1.8095,1.9489;7.6099,-.9874,1.4653;6.8537,-1.0713,-.9321;7.012,-2.6823,-.2387;-.024,-.597,.3191;1.8564,3.1077,-.7259;-.3692,4.1635,-.989;-3.3937,.7512,.6004;-6.8318,-1.6325,.2472;-6.132,-2.4156,1.681;-7.0654,.5147,1.5328;-7.9341,-.8012,2.3425;-6.3636,-.2682,2.9676; 0.3119688 0.0806386 0.0698868 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= 690 RedAO= T EigKep= 1.23D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.78D-07 NBFU= 686 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= 700 700 700 700 700 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.74105796984 -2010.74105797 1 2.004063065426e+03 -9.763899488867e+03 3.232117959501e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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. PT404S 2024-09-16T19:53:27.000 -101.56724 -101.56697 -19.18160 -19.14146 -19.14144 -19.13159 -14.37847 -10.32892 -10.31290 -10.31282 -10.25970 -10.25478 -10.23947 -10.22911 -10.21910 -10.21643 -10.20541 -10.20460 -10.20032 -10.19821 -10.19764 -10.17770 -10.17766 -10.16563 -10.16542 -10.16096 -9.48198 -9.48161 -7.24663 -7.24609 -7.23693 -7.23657 -7.23621 -7.23608 -1.12619 -1.09493 -1.07767 -1.03929 -0.98467 -0.91636 -0.89327 -0.87566 -0.84690 -0.81231 -0.79152 -0.78694 -0.76175 -0.75569 -0.74054 -0.68505 -0.67371 -0.66575 -0.64288 -0.62347 -0.61429 -0.60653 -0.57709 -0.56561 -0.55112 -0.53720 -0.53137 -0.50445 -0.50355 -0.50325 -0.49908 -0.48894 -0.48618 -0.46864 -0.46812 -0.45705 -0.44981 -0.44169 -0.43822 -0.43549 -0.43103 -0.41928 -0.41692 -0.41375 -0.41097 -0.40522 -0.39590 -0.39269 -0.38938 -0.38537 -0.37931 -0.36348 -0.36136 -0.35802 -0.33778 -0.33600 -0.33041 -0.33025 -0.32969 -0.32320 -0.31617 -0.31299 -0.30743 -0.30155 -0.29131 -0.27978 -0.26181 -0.24815 -0.10089 -0.08557 -0.03887 -0.02082 -0.00628 -0.00058 0.00711 0.01434 0.01715 0.02492 0.02797 0.02907 0.03026 0.03386 0.04053 0.04233 0.04523 0.04675 0.04844 0.05289 0.05468 0.05799 0.05881 0.06139 0.06322 0.07080 0.07580 0.07651 0.07977 0.08250 0.08380 0.08737 0.08836 0.09270 0.09495 0.09886 0.10025 0.10570 0.10759 0.11121 0.11439 0.11694 0.11828 0.12418 0.12535 0.12960 0.13173 0.13586 0.13936 0.14518 0.14642 0.14889 0.15060 0.15212 0.15305 0.15577 0.15912 0.16022 0.16547 0.17297 0.17809 0.17832 0.18027 0.18207 0.18297 0.18542 0.18888 0.18986 0.19328 0.19677 0.19813 0.19957 0.20228 0.20501 0.20521 0.20923 0.21099 0.21202 0.21416 0.21828 0.22236 0.22362 0.22657 0.22728 0.22860 0.23199 0.23492 0.23584 0.23945 0.24055 0.24326 0.24426 0.24821 0.25058 0.25687 0.25798 0.26121 0.26327 0.26389 0.26619 0.26822 0.27034 0.27239 0.27422 0.27740 0.27799 0.28124 0.28493 0.28814 0.29021 0.29236 0.29641 0.30000 0.30073 0.30584 0.30912 0.31262 0.31456 0.31951 0.32052 0.32399 0.32677 0.33065 0.33477 0.33614 0.33888 0.34306 0.34656 0.35341 0.35853 0.36388 0.36617 0.36835 0.37158 0.37410 0.38183 0.38621 0.39111 0.39651 0.40124 0.40584 0.40998 0.41622 0.42313 0.42800 0.42878 0.43588 0.44475 0.45049 0.45492 0.46003 0.46900 0.47259 0.47563 0.48086 0.49061 0.49520 0.50317 0.51169 0.51349 0.51761 0.52330 0.52819 0.53245 0.54275 0.55486 0.55846 0.56182 0.56716 0.57018 0.57634 0.57856 0.58326 0.58872 0.59318 0.59840 0.60446 0.60737 0.61410 0.61871 0.62686 0.63160 0.63544 0.63812 0.64511 0.64730 0.65228 0.65338 0.65906 0.66300 0.66344 0.67072 0.67480 0.67788 0.68539 0.68685 0.68807 0.69754 0.69984 0.70680 0.70878 0.71484 0.71729 0.72020 0.72553 0.72703 0.73013 0.73881 0.74074 0.74366 0.74884 0.75773 0.76077 0.76673 0.77235 0.78034 0.78292 0.78551 0.78906 0.81046 0.82004 0.82646 0.83142 0.83541 0.84390 0.85265 0.86255 0.87536 0.87747 0.87914 0.88273 0.88965 0.90064 0.90481 0.90774 0.91405 0.91923 0.92327 0.92674 0.93343 0.93693 0.94879 0.95023 0.95545 0.95715 0.96141 0.96652 0.97260 0.97523 0.99896 1.01421 1.01892 1.02264 1.03230 1.03948 1.04730 1.05100 1.05963 1.06468 1.07570 1.08428 1.09862 1.09985 1.10226 1.11049 1.11296 1.11983 1.13585 1.14766 1.15220 1.16480 1.17029 1.17477 1.17544 1.18695 1.20265 1.20420 1.21346 1.22514 1.23990 1.24342 1.24853 1.25870 1.26741 1.26854 1.27143 1.28029 1.28780 1.29513 1.29732 1.30964 1.31476 1.33949 1.35046 1.36341 1.37612 1.38413 1.38803 1.39793 1.41704 1.42743 1.43214 1.46222 1.47312 1.48743 1.50016 1.50327 1.50987 1.51444 1.51686 1.52715 1.53092 1.53487 1.54519 1.55564 1.55872 1.56354 1.57008 1.57715 1.58331 1.58918 1.59070 1.59750 1.61106 1.62730 1.62909 1.63314 1.64134 1.65258 1.65815 1.66188 1.66269 1.66636 1.68039 1.68789 1.69326 1.70315 1.70862 1.71265 1.71890 1.72978 1.73368 1.74019 1.75124 1.75501 1.77173 1.77342 1.77969 1.78795 1.79063 1.79792 1.81058 1.82675 1.83004 1.84172 1.85009 1.85886 1.87104 1.87624 1.88399 1.90610 1.91324 1.91903 1.92845 1.93850 1.94747 1.95622 1.96945 1.97513 1.97932 1.98739 2.00017 2.00631 2.01560 2.03706 2.05030 2.05574 2.06468 2.07291 2.07789 2.09103 2.10401 2.11245 2.13084 2.14985 2.17182 2.18044 2.18759 2.19635 2.19983 2.21430 2.22725 2.23176 2.23919 2.24589 2.25112 2.26444 2.28104 2.28793 2.29189 2.31075 2.32487 2.33309 2.34649 2.34706 2.35461 2.38223 2.40907 2.41105 2.41355 2.45228 2.46052 2.46678 2.47073 2.47573 2.51035 2.51169 2.51412 2.54691 2.55356 2.55639 2.55871 2.56659 2.57800 2.58050 2.59042 2.59800 2.60101 2.62366 2.64034 2.65062 2.65928 2.66181 2.66573 2.67496 2.68032 2.68702 2.70362 2.71572 2.72159 2.73059 2.73717 2.74897 2.75332 2.76989 2.77315 2.78124 2.78356 2.79287 2.80394 2.81290 2.81961 2.82500 2.83037 2.83292 2.83876 2.84832 2.86197 2.86970 2.87299 2.87823 2.88678 2.90106 2.91892 2.92931 2.93508 2.94307 2.94485 2.95744 2.96010 2.98371 2.98930 3.00183 3.00569 3.01701 3.03608 3.05117 3.07499 3.09460 3.09562 3.15049 3.16569 3.18361 3.18741 3.18978 3.21069 3.21250 3.23927 3.25783 3.28307 3.31160 3.32939 3.34724 3.34907 3.36402 3.38968 3.41267 3.42165 3.44613 3.47737 3.49683 3.52945 3.55002 3.57249 3.57958 3.58323 3.60913 3.66456 3.74388 3.74545 3.78186 3.78250 3.80437 3.82434 3.82489 3.82714 3.83835 3.86438 3.90350 3.95765 3.96445 4.03014 4.04113 4.06149 4.10381 4.14126 4.15143 4.16205 4.18933 4.23793 4.27031 4.28706 4.31124 4.44538 4.48784 4.83628 4.98942 5.02846 5.04237 5.05678 5.06752 5.07767 5.20396 5.26361 5.28708 5.35658 5.64708 5.74543 5.80185 5.85319 9.79160 9.81672 23.51910 23.65486 23.68878 23.82592 23.84513 23.84731 23.86223 23.88410 23.91463 23.93601 23.95061 23.95642 23.96092 23.97995 24.01672 24.07669 24.15642 24.18063 24.20477 25.85351 25.90004 26.19681 26.30784 26.67732 26.69632 35.57376 49.89824 49.99436 50.00671 50.06224 215.78832 215.81741 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 Cl Cl O O O O N 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 0.482866 0.331572 -0.387603 -0.371998 -0.123978 -0.343953 0.463098 -0.337226 -0.343007 -0.629668 -0.644301 0.660872 0.543005 -0.124732 -0.112519 -0.809625 -0.504468 0.192919 0.504878 -0.371924 0.045592 -1.186104 1.287167 -0.787744 -0.009581 -0.569305 0.204709 0.196328 0.204589 0.196212 0.171797 0.166963 0.171847 0.166970 0.187442 0.185276 0.192403 0.233623 0.187570 0.187269 0.159705 0.171929 0.161136 -0.00000 4.5772 1.9588 3.4020 6.0300 -108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878 44.1633 -26.3472 -17.8161 -19.3148 -16.3450 -17.4878 17.1719 38.3662 9.2917 49.0865 -48.3889 88.0580 -27.3802 -12.5755 -4.8240 2.1330 -12492.5558 -3381.9896 -1032.4676 -205.2671 -451.9759 -207.8722 -121.0330 -39.4482 -10.3744 -3366.2250 -2687.0642 -757.2374 -222.4725 -134.2287 10.6484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Wavefunction cinidon-ethyl CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.741058 RMSD=4.995e-09 Dipole=1.7878013,0.5318128,1.4659874 Quadrupole=32.4879768,-15.280784,-17.2071928,-14.1643468,-13.1929869,-13.2040096 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8525505782 3.3693600636 -0.5581355211 0 -1.8306130661 -1.7249765671 -1.6995343013 0 3.3698218653 1.8374653622 1.5942696041 0 2.0419220704 -1.1593650845 -1.6103831421 0 -4.9874324633 -0.8013823982 0.4384318496 0 -4.585876214 -2.4877317861 -0.9990498064 0 2.3499776966 0.5337706655 -0.0424745427 0 6.5013949841 -1.4578768727 1.0653982167 0 6.3934388454 -1.9055159958 -0.4019932783 0 5.8103910409 -0.1019756058 1.3032199357 0 4.9280086166 -2.0959717448 -0.8364884482 0 4.4968487206 -0.0801669832 0.6007393895 0 4.1049825039 -0.9624448043 -0.3296848361 0 3.3988325867 0.90087216 0.8205740676 0 2.7291101757 -0.607710507 -0.7739941002 0 1.1054330488 1.2075802165 -0.1622050423 0 -0.0756664872 0.4779750355 -0.0881237981 0 1.0753085974 2.5888450237 -0.3558078019 0 -1.3202878136 1.1094512907 -0.2174376974 0 -0.1484067467 3.2397860157 -0.4576841597 0 -1.3254528597 2.5047922968 -0.3877496474 0 -2.5755708117 0.3626530778 -0.1043305239 0 -2.8983894103 -0.8248782686 -0.6371216956 0 -4.2319051145 -1.4706098577 -0.4322062231 0 -6.3320255149 -1.3229902709 0.6918387469 0 -6.9883413033 -0.3928838675 1.6838650424 0 6.428898963 0.720899355 0.9238097256 0 5.6675043487 0.0898696348 2.3708897831 0 4.5232859734 -3.0340719094 -0.4366777253 0 4.8414862186 -2.1649363075 -1.925010553 0 6.0311587715 -2.2130528537 1.7052329474 0 7.5503504875 -1.3909380091 1.3632667887 0 6.8578586179 -1.1472469346 -1.0424292291 0 6.9439500892 -2.8368481111 -0.5538757217 0 -0.0322464275 -0.5850428823 0.0994413019 0 1.9970303587 3.1509096041 -0.4273345955 0 -0.18452687 4.3109232471 -0.6068471583 0 -3.3622235148 0.8381504135 0.4703093279 0 -6.8659486387 -1.357011316 -0.2593744286 0 -6.2318466027 -2.3379237622 1.0802345055 0 -7.0639135489 0.6196627435 1.2804835604 0 -7.9972694011 -0.7548650898 1.897845906 0 -6.4278800346 -0.3611993829 2.6211725056 Gaussian 16 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8526,3.3694,-.5581;-1.8306,-1.725,-1.6995;3.3698,1.8375,1.5943;2.0419,-1.1594,-1.6104;-4.9874,-.8014,.4384;-4.5859,-2.4877,-.999;2.35,.5338,-.0425;6.5014,-1.4579,1.0654;6.3934,-1.9055,-.402;5.8104,-.102,1.3032;4.928,-2.096,-.8365;4.4968,-.0802,.6007;4.105,-.9624,-.3297;3.3988,.9009,.8206;2.7291,-.6077,-.774;1.1054,1.2076,-.1622;-.0757,.478,-.0881;1.0753,2.5888,-.3558;-1.3203,1.1095,-.2174;-.1484,3.2398,-.4577;-1.3255,2.5048,-.3877;-2.5756,.3627,-.1043;-2.8984,-.8249,-.6371;-4.2319,-1.4706,-.4322;-6.332,-1.323,.6918;-6.9883,-.3929,1.6839;6.4289,.7209,.9238;5.6675,.0899,2.3709;4.5233,-3.0341,-.4367;4.8415,-2.1649,-1.925;6.0312,-2.2131,1.7052;7.5503,-1.3909,1.3633;6.8579,-1.1472,-1.0424;6.944,-2.8368,-.5539;-.0322,-.585,.0994;1.997,3.1509,-.4273;-.1845,4.3109,-.6068;-3.3622,.8381,.4703;-6.8659,-1.357,-.2594;-6.2318,-2.3379,1.0802;-7.0639,.6197,1.2805;-7.9973,-.7549,1.8978;-6.4279,-.3612,2.6212; 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 cinidon-ethyl 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 14.2400000 14.2400000 5.6000000 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 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 716 A 690 A 690 1106 716 102 102 2517.0088527201 43 43 43 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 -0.0471293155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.319719 0.000000 6.759990 7.112289 0.000000 6.750736 3.914638 4.584115 0.000000 4.790194 3.922937 8.839863 7.330595 0.000000 6.124079 2.943459 9.419436 6.787194 2.251971 0.000000 5.947501 5.032407 2.327796 2.328077 7.473386 7.625653 0.000000 10.650558 8.782856 4.576651 5.209205 11.524636 11.324757 4.735853 0.000000 10.645986 8.327739 5.209341 4.577406 11.465150 11.010941 4.735921 1.537944 0.000000 9.516374 8.368728 3.130897 4.879397 10.854954 10.912133 3.766899 1.540297 2.549599 0.000000 9.512331 6.823595 4.879391 3.131396 10.080543 9.523335 3.767260 2.549487 1.540307 3.054991 0.000000 8.200969 6.930615 2.436105 3.475686 9.513048 9.531610 2.323725 2.476328 2.816811 1.489748 2.512965 0.000000 8.199024 6.139156 3.475854 2.436223 9.126223 8.849044 2.324047 2.816825 2.476216 2.513007 1.489666 1.340769 0.000000 6.861054 6.371274 1.215176 3.463428 8.565813 8.862801 1.407023 3.905065 4.282307 2.655987 3.750375 1.488759 2.300803 0.000000 6.857013 4.784975 3.463823 1.214947 7.813611 7.556067 1.407779 4.282088 3.905123 3.750317 2.655933 2.300672 1.488715 2.294994 0.000000 4.527216 4.425340 2.934180 2.928594 6.443579 6.837152 1.420298 6.142318 6.140999 5.098925 5.097077 3.707031 3.705989 2.513883 2.511154 0.000000 4.036348 3.244916 4.068175 3.079340 5.102888 5.474230 2.426715 6.952401 6.901367 6.076006 5.676444 4.657676 4.428429 3.616174 3.084786 1.390255 0.000000 4.009765 5.372061 3.103573 4.069076 6.991515 7.631147 2.438502 6.916516 6.963040 5.693320 6.084559 4.443596 4.668112 3.103529 3.623245 1.395092 2.419126 0.000000 2.751562 3.238985 5.080297 4.288622 4.186813 4.920845 3.719257 8.331600 8.284061 7.390977 7.049764 5.993637 5.808521 4.836432 4.433511 2.428333 1.401630 2.818978 0.000000 2.709109 5.387103 4.307546 5.047652 6.367907 7.265581 3.706325 8.282975 8.323039 7.055170 7.374537 5.806957 5.980506 4.437045 4.814913 2.406093 2.787376 1.389814 2.443225 0.000000 1.763104 4.457231 5.139974 5.124461 5.002346 5.994109 4.184845 8.892352 8.890012 7.782987 7.776514 6.446574 6.443193 5.133369 5.126045 2.764568 2.399944 2.402445 1.405706 1.389440 0.000000 3.053350 2.730904 6.356729 5.089791 2.732516 3.600909 4.928908 9.331340 9.256151 8.515952 7.929981 7.121259 6.814430 6.069483 5.434123 3.777174 2.502615 4.283467 1.465004 3.780725 2.496374 0.000000 4.195232 1.754720 7.166425 5.046365 2.349780 2.396599 5.453888 9.573673 9.357411 8.951557 7.931452 7.535014 7.011466 6.690149 5.633351 4.515200 3.156991 5.246229 2.531436 4.910814 3.690938 1.341010 0.000000 5.034261 2.727091 8.534414 6.391078 1.332928 1.217023 6.891343 10.837283 10.634284 10.282635 9.190133 8.898958 8.352990 8.088359 7.022617 5.977690 4.603227 6.682180 3.896198 6.234055 4.924760 2.492348 1.495735 0.000000 5.973888 5.113020 10.243471 8.686196 1.464316 2.695323 8.908645 12.839565 12.785666 12.218958 11.389541 10.900341 10.493076 9.982572 9.206762 7.902466 6.556969 8.442074 5.644561 7.770294 6.393997 4.193594 3.715388 2.386582 0.000000 6.023770 6.310628 10.595944 9.642884 2.391989 4.166324 9.541653 13.545837 13.627579 12.807696 12.298459 11.540387 11.288960 10.502974 10.025771 8.454504 7.189118 8.835917 6.164316 8.035374 6.690024 4.820894 4.722426 3.638295 1.509955 0.000000 9.765030 9.004653 3.324784 5.403989 11.527600 11.632625 4.195989 2.184575 2.942290 1.097100 3.645008 2.116341 3.131371 3.037162 4.282076 5.454867 6.587290 5.812708 7.842405 7.177344 8.064269 9.070055 9.582497 10.967873 12.925652 13.484826 0.000000 9.587783 8.722602 2.989410 5.527745 10.865376 11.096501 4.126422 2.189795 3.492481 1.094139 3.951206 2.129033 3.292711 2.864974 4.360169 5.336510 6.259504 5.896441 7.521185 7.193582 7.895783 8.611005 9.124661 10.406284 12.198529 12.683670 1.752701 0.000000 9.768401 6.609128 5.402509 3.324045 9.808388 9.142843 4.196208 2.941690 2.184562 3.644321 1.097124 3.130892 2.116144 4.281222 3.036458 5.454234 5.797096 6.596384 7.166883 7.822177 8.055381 7.876672 7.746094 8.893695 11.047133 11.999589 4.425166 4.353238 0.000000 9.575750 6.690390 5.529046 2.991275 10.200627 9.478226 4.127296 3.492531 2.189849 3.951716 1.094131 3.293091 2.129199 4.361040 2.865645 5.332865 5.876863 6.264577 7.183654 7.500873 7.886740 8.044645 7.959905 9.221550 11.506700 12.494358 4.354733 4.921505 1.752650 0.000000 10.733427 8.581265 4.847858 5.293163 11.180651 10.959472 4.914328 1.095811 2.160145 2.160324 2.773264 2.850126 3.068398 4.172324 4.430261 6.280990 6.910215 7.201844 8.293338 8.520487 8.986566 9.164310 9.335442 10.509536 12.436539 13.146135 3.062172 2.424623 2.745093 3.820511 0.000000 11.600542 9.873946 5.287038 6.264104 12.585662 12.412554 5.720532 1.092481 2.172413 2.166215 3.494663 3.409317 3.862674 4.773050 5.331575 7.114515 7.984704 7.792308 9.350871 9.166806 9.850008 10.380906 10.653551 11.918541 13.898770 14.576435 2.431179 2.598693 3.886233 4.330102 1.760897 0.000000 10.720370 8.732417 5.294062 4.849326 11.942508 11.522059 4.913931 2.160207 1.095817 2.773419 2.160280 3.068066 2.849646 4.430625 4.172496 6.277771 7.185111 6.918650 8.523812 8.287083 8.985131 9.599449 9.769983 11.111246 13.304571 14.132197 2.745919 3.820752 3.062233 2.424953 3.060886 2.515214 0.000000 11.596916 8.918618 6.264034 5.287725 12.144368 11.543698 5.720768 2.172433 1.092479 3.494751 2.166284 3.862736 3.409309 5.331747 4.773089 7.113304 7.776888 7.994894 9.164284 9.340035 9.846001 10.052869 10.046223 11.259714 13.419952 14.320935 3.886695 4.330040 2.431511 2.598428 2.515130 2.476654 1.760923 0.000000 4.901411 2.787451 4.435891 2.748731 4.971477 5.055932 2.635693 6.662085 6.579097 5.984885 5.269061 4.584638 4.176511 3.807923 2.896290 2.139222 1.080312 3.392270 2.151923 3.866937 3.384792 2.721792 2.968977 4.324813 6.370457 7.136847 6.643152 6.172693 5.199812 5.508878 6.480267 7.729327 7.006675 7.359672 0.000000 4.856260 6.328002 2.774270 4.469909 8.071734 8.686529 2.668727 6.615018 6.700484 5.302622 6.023936 4.212586 4.623060 2.930016 3.844911 2.154476 3.399370 1.081944 3.900796 2.147492 3.384956 5.365388 6.309995 7.756165 9.520583 9.886988 5.231826 5.538267 6.681022 6.212260 7.042310 7.394187 6.517679 7.767964 4.284017 0.000000 2.829711 6.351035 4.857603 5.990677 7.091980 8.108478 4.583570 8.987603 9.052940 7.685120 8.199943 6.531096 6.803317 5.148441 5.719281 3.390050 3.869421 2.148432 3.419213 1.082076 2.147516 4.643108 5.808823 7.059596 8.439153 8.582835 7.679100 7.805798 8.725905 8.302718 9.302834 9.809225 8.920569 10.094980 4.948992 2.477307 0.000000 2.779296 3.691026 6.897996 6.125695 2.308763 3.836383 5.743243 10.144794 10.171606 9.258209 8.890711 7.913617 7.722778 6.770414 6.383036 4.527307 3.353063 4.841394 2.171659 4.117966 2.768103 1.084035 2.051148 2.627024 3.679583 4.017075 9.802321 9.257868 8.831647 9.058529 9.953417 11.173651 10.520469 10.989622 3.640298 5.905609 4.828889 0.000000 6.207673 5.250149 10.881713 9.011906 2.079538 2.650354 9.410388 13.433208 13.271494 12.833799 11.831169 11.466616 10.978249 10.565513 9.638020 8.374336 7.035939 8.868069 6.069559 8.142189 6.754784 4.624784 4.020869 2.642151 1.091347 2.172718 13.508168 12.887948 11.513411 11.852895 13.073939 14.507370 13.747729 13.892082 6.886521 9.944946 8.768558 4.198483 0.000000 6.832056 5.241534 10.482850 8.779731 2.078807 2.656141 9.118926 12.763626 12.719348 12.250089 11.325844 10.974164 10.522825 10.164015 9.312924 8.243175 6.869709 8.929154 6.139361 8.395492 7.048374 4.697304 4.043582 2.653201 1.091319 2.172518 13.025949 12.212884 10.883865 11.475196 12.279557 13.817592 13.314045 13.286115 6.516870 10.005722 9.144588 4.323678 1.777309 0.000000 5.355085 6.462606 10.509250 9.717937 2.653336 4.581795 9.506784 13.725160 13.795202 12.894534 12.476475 11.601855 11.394733 10.476624 10.081202 8.316563 7.122412 8.532413 5.955913 7.596743 6.266310 4.704145 4.807858 3.914437 2.157791 1.092556 13.497906 12.789006 12.270355 12.639926 13.404686 14.752155 14.224403 14.544160 7.231218 9.561619 8.032022 3.795606 2.513482 3.078921 0.000000 7.036278 7.204853 11.662894 10.642211 3.345321 4.799212 10.606175 14.539548 14.618678 13.835871 13.279231 12.579376 12.307294 11.566033 11.055117 9.536991 8.259283 9.928294 7.247909 9.116491 7.769327 5.886627 5.694694 4.485466 2.133133 1.093048 14.534131 13.699029 12.938667 13.469825 14.105326 15.569806 15.148400 15.283509 8.167294 10.979416 9.642336 5.104822 2.509196 2.508243 1.772460 0.000000 6.066964 6.454708 10.093742 9.501615 2.651982 4.584880 9.216657 13.068638 13.263132 12.311762 11.996710 11.113543 10.954919 10.069720 9.769258 8.182852 6.956660 8.594359 6.025614 7.866272 6.580447 4.774161 4.825845 3.921252 2.157906 1.092550 13.013406 12.106380 11.680014 12.284945 12.629171 14.072442 13.804010 13.964799 6.878471 9.623275 8.439686 3.932290 3.079139 2.514032 1.778785 1.772331 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9996,3.1482,-.7499;-1.8211,-2.0128,-1.2732;3.322,2.105,1.4056;2.0295,-1.3133,-1.3617;-4.959,-.9319,.8183;-4.5301,-2.7716,-.4076;2.3124,.5729,-.0268;6.5575,-1.1258,1.207;6.4319,-1.7579,-.1894;5.8236,.2258,1.2924;4.9646,-2.0496,-.5563;4.4943,.1158,.629;4.1132,-.889,-.1728;3.367,1.08,.7545;2.7155,-.6385,-.62;1.0419,1.1849,-.1956;-.1101,.432,.0015;.9575,2.5291,-.5594;-1.3793,1.0008,-.1716;-.291,3.1214,-.7082;-1.4388,2.3627,-.5147;-2.6039,.2333,.0684;-2.8958,-1.0218,-.3028;-4.2001,-1.6802,.0177;-6.2777,-1.4615,1.1717;-6.9441,-.436,2.0573;6.4031,1.0143,.7963;5.6986,.5456,2.3312;4.6034,-2.9427,-.0315;4.8556,-2.2578,-1.6249;6.1297,-1.8095,1.9489;7.6099,-.9874,1.4653;6.8537,-1.0713,-.9321;7.012,-2.6823,-.2387;-.024,-.597,.3191;1.8564,3.1077,-.7259;-.3692,4.1635,-.989;-3.3937,.7512,.6004;-6.8318,-1.6325,.2472;-6.132,-2.4156,1.681;-7.0654,.5147,1.5328;-7.9341,-.8012,2.3425;-6.3636,-.2682,2.9676; 0.3119688 0.0806386 0.0698868 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= 690 RedAO= T EigKep= 1.23D-06 NBF= 690 NBsUse= 686 1.00D-06 EigRej= 6.78D-07 NBFU= 686 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= 700 700 700 700 700 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.74105796984 -2010.74105796985 -0.000000000008 -2010.74105797 2 2.004063065243e+03 -9.763899489206e+03 3.232117960025e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708448 LenY= 7548195076 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 3.2268 384.24 0.0014 0.000 101 103 -0.15785 102 103 0.67985 -2010.62247652 2 Singlet-A 3.7539 330.28 0.0008 0.000 101 103 0.67586 102 103 0.16114 3 Singlet-A 3.8001 326.27 0.0012 0.000 99 103 0.61932 100 103 0.31254 4 Singlet-A 3.8586 321.32 0.1055 0.000 101 104 -0.13074 102 104 0.68033 5 Singlet-A 4.2402 292.40 0.3869 0.000 100 103 0.12662 101 104 0.66619 102 104 0.13505 6 Singlet-A 4.2695 290.40 0.1067 0.000 95 103 -0.11865 96 103 0.13738 99 103 -0.29432 100 103 0.57573 101 104 -0.13728 7 Singlet-A 4.4617 277.89 0.0046 0.000 90 103 0.13887 96 103 0.63698 98 103 0.15994 100 103 -0.14128 8 Singlet-A 4.7366 261.76 0.0103 0.000 97 104 -0.15875 98 104 0.11180 100 104 0.63442 102 105 0.18318 9 Singlet-A 4.8058 257.99 0.0007 0.000 97 104 0.60952 97 106 -0.12132 98 104 -0.24284 100 104 0.18354 10 Singlet-A 4.9600 249.97 0.0177 0.000 96 103 -0.18943 98 103 0.65797 PT14593.700S 2024-09-16T20:33:25.000 -101.56724 -101.56697 -19.18160 -19.14146 -19.14144 -19.13159 -14.37847 -10.32892 -10.31290 -10.31282 -10.25970 -10.25478 -10.23947 -10.22911 -10.21910 -10.21643 -10.20541 -10.20460 -10.20032 -10.19821 -10.19764 -10.17770 -10.17766 -10.16563 -10.16542 -10.16096 -9.48198 -9.48161 -7.24663 -7.24609 -7.23693 -7.23657 -7.23621 -7.23608 -1.12619 -1.09493 -1.07767 -1.03929 -0.98467 -0.91636 -0.89327 -0.87566 -0.84690 -0.81231 -0.79152 -0.78694 -0.76175 -0.75569 -0.74054 -0.68505 -0.67371 -0.66575 -0.64288 -0.62347 -0.61429 -0.60653 -0.57709 -0.56561 -0.55112 -0.53720 -0.53137 -0.50445 -0.50355 -0.50325 -0.49908 -0.48894 -0.48618 -0.46864 -0.46812 -0.45705 -0.44981 -0.44169 -0.43822 -0.43549 -0.43103 -0.41928 -0.41692 -0.41375 -0.41097 -0.40522 -0.39590 -0.39269 -0.38938 -0.38537 -0.37931 -0.36348 -0.36136 -0.35802 -0.33778 -0.33600 -0.33041 -0.33025 -0.32969 -0.32320 -0.31617 -0.31299 -0.30743 -0.30155 -0.29131 -0.27978 -0.26181 -0.24815 -0.10089 -0.08557 -0.03887 -0.02082 -0.00628 -0.00058 0.00711 0.01434 0.01715 0.02492 0.02797 0.02907 0.03026 0.03386 0.04053 0.04233 0.04523 0.04675 0.04844 0.05289 0.05468 0.05799 0.05881 0.06139 0.06322 0.07080 0.07580 0.07651 0.07977 0.08250 0.08380 0.08737 0.08836 0.09270 0.09495 0.09886 0.10025 0.10570 0.10759 0.11121 0.11439 0.11694 0.11828 0.12418 0.12535 0.12960 0.13173 0.13586 0.13936 0.14518 0.14642 0.14889 0.15060 0.15212 0.15305 0.15577 0.15912 0.16022 0.16547 0.17297 0.17809 0.17832 0.18027 0.18207 0.18297 0.18542 0.18888 0.18986 0.19328 0.19677 0.19813 0.19957 0.20228 0.20501 0.20521 0.20923 0.21099 0.21202 0.21416 0.21828 0.22236 0.22362 0.22657 0.22728 0.22860 0.23199 0.23492 0.23584 0.23945 0.24055 0.24326 0.24426 0.24821 0.25058 0.25687 0.25798 0.26121 0.26327 0.26389 0.26619 0.26822 0.27034 0.27239 0.27422 0.27740 0.27799 0.28124 0.28493 0.28814 0.29021 0.29236 0.29641 0.30000 0.30073 0.30584 0.30912 0.31262 0.31456 0.31951 0.32052 0.32399 0.32677 0.33065 0.33477 0.33614 0.33888 0.34306 0.34656 0.35341 0.35853 0.36388 0.36617 0.36835 0.37158 0.37410 0.38183 0.38621 0.39111 0.39651 0.40124 0.40584 0.40998 0.41622 0.42313 0.42800 0.42878 0.43588 0.44475 0.45049 0.45492 0.46003 0.46900 0.47259 0.47563 0.48086 0.49061 0.49520 0.50317 0.51169 0.51349 0.51761 0.52330 0.52819 0.53245 0.54275 0.55486 0.55846 0.56182 0.56716 0.57018 0.57634 0.57856 0.58326 0.58872 0.59318 0.59840 0.60446 0.60737 0.61410 0.61871 0.62686 0.63160 0.63544 0.63812 0.64511 0.64730 0.65228 0.65338 0.65906 0.66300 0.66344 0.67072 0.67480 0.67788 0.68539 0.68685 0.68807 0.69754 0.69984 0.70680 0.70878 0.71484 0.71729 0.72020 0.72553 0.72703 0.73013 0.73881 0.74074 0.74366 0.74884 0.75773 0.76077 0.76673 0.77235 0.78034 0.78292 0.78551 0.78906 0.81046 0.82004 0.82646 0.83142 0.83541 0.84390 0.85265 0.86255 0.87536 0.87747 0.87914 0.88273 0.88965 0.90064 0.90481 0.90774 0.91405 0.91923 0.92327 0.92674 0.93343 0.93693 0.94879 0.95023 0.95545 0.95715 0.96141 0.96652 0.97260 0.97523 0.99896 1.01421 1.01892 1.02264 1.03230 1.03948 1.04730 1.05100 1.05963 1.06468 1.07570 1.08428 1.09862 1.09985 1.10226 1.11049 1.11296 1.11983 1.13585 1.14766 1.15220 1.16480 1.17029 1.17477 1.17544 1.18695 1.20265 1.20420 1.21346 1.22514 1.23990 1.24342 1.24853 1.25870 1.26741 1.26854 1.27143 1.28029 1.28780 1.29513 1.29732 1.30964 1.31476 1.33949 1.35046 1.36341 1.37612 1.38413 1.38803 1.39793 1.41704 1.42743 1.43214 1.46222 1.47312 1.48743 1.50016 1.50327 1.50987 1.51444 1.51686 1.52715 1.53092 1.53487 1.54519 1.55564 1.55872 1.56354 1.57008 1.57715 1.58331 1.58918 1.59070 1.59750 1.61106 1.62730 1.62909 1.63314 1.64134 1.65258 1.65815 1.66188 1.66269 1.66636 1.68039 1.68789 1.69326 1.70315 1.70862 1.71265 1.71890 1.72978 1.73368 1.74019 1.75124 1.75501 1.77173 1.77342 1.77969 1.78795 1.79063 1.79792 1.81058 1.82675 1.83004 1.84172 1.85009 1.85886 1.87104 1.87624 1.88399 1.90610 1.91324 1.91903 1.92845 1.93850 1.94747 1.95622 1.96945 1.97513 1.97932 1.98739 2.00017 2.00631 2.01560 2.03706 2.05030 2.05574 2.06468 2.07291 2.07789 2.09103 2.10401 2.11245 2.13084 2.14985 2.17182 2.18044 2.18759 2.19635 2.19983 2.21430 2.22725 2.23176 2.23919 2.24589 2.25112 2.26444 2.28104 2.28793 2.29189 2.31075 2.32487 2.33309 2.34649 2.34706 2.35461 2.38223 2.40907 2.41105 2.41355 2.45228 2.46052 2.46678 2.47073 2.47573 2.51035 2.51169 2.51412 2.54691 2.55356 2.55639 2.55871 2.56659 2.57800 2.58050 2.59042 2.59800 2.60101 2.62366 2.64034 2.65062 2.65928 2.66181 2.66573 2.67496 2.68032 2.68702 2.70362 2.71572 2.72159 2.73059 2.73717 2.74897 2.75332 2.76989 2.77315 2.78124 2.78356 2.79287 2.80394 2.81290 2.81961 2.82500 2.83037 2.83292 2.83876 2.84832 2.86197 2.86970 2.87299 2.87823 2.88678 2.90106 2.91892 2.92931 2.93508 2.94307 2.94485 2.95744 2.96010 2.98371 2.98930 3.00183 3.00569 3.01701 3.03608 3.05117 3.07499 3.09460 3.09562 3.15049 3.16569 3.18361 3.18741 3.18978 3.21069 3.21250 3.23927 3.25783 3.28307 3.31160 3.32939 3.34724 3.34907 3.36402 3.38968 3.41267 3.42165 3.44613 3.47737 3.49683 3.52945 3.55002 3.57249 3.57958 3.58323 3.60913 3.66456 3.74388 3.74545 3.78186 3.78250 3.80437 3.82434 3.82489 3.82714 3.83835 3.86438 3.90350 3.95765 3.96445 4.03014 4.04113 4.06149 4.10381 4.14126 4.15143 4.16205 4.18933 4.23793 4.27031 4.28706 4.31124 4.44538 4.48784 4.83628 4.98942 5.02846 5.04237 5.05678 5.06752 5.07767 5.20396 5.26361 5.28708 5.35658 5.64708 5.74543 5.80185 5.85319 9.79160 9.81672 23.51910 23.65486 23.68878 23.82592 23.84513 23.84731 23.86223 23.88410 23.91463 23.93601 23.95061 23.95642 23.96092 23.97995 24.01672 24.07669 24.15642 24.18063 24.20477 25.85351 25.90004 26.19681 26.30784 26.67732 26.69632 35.57376 49.89824 49.99436 50.00671 50.06224 215.78832 215.81741 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 Cl Cl O O O O N 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 0.482866 0.331572 -0.387603 -0.371998 -0.123978 -0.343953 0.463098 -0.337226 -0.343007 -0.629668 -0.644301 0.660872 0.543005 -0.124732 -0.112520 -0.809625 -0.504468 0.192919 0.504878 -0.371924 0.045592 -1.186104 1.287167 -0.787744 -0.009581 -0.569305 0.204709 0.196328 0.204589 0.196212 0.171797 0.166963 0.171847 0.166970 0.187442 0.185276 0.192403 0.233623 0.187570 0.187269 0.159705 0.171929 0.161136 -0.00000 4.5772 1.9587 3.4020 6.0300 -108.0537 -178.5642 -170.0331 -19.3148 -16.3450 -17.4878 44.1633 -26.3472 -17.8161 -19.3148 -16.3450 -17.4878 17.1719 38.3662 9.2917 49.0865 -48.3889 88.0580 -27.3802 -12.5755 -4.8240 2.1330 -12492.5559 -3381.9896 -1032.4676 -205.2671 -451.9759 -207.8722 -121.0330 -39.4482 -10.3744 -3366.2250 -2687.0642 -757.2374 -222.4725 -134.2287 10.6484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Electronic spectrum cinidon-ethyl CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.741058 RMSD=3.464e-10 PG=C01[X(C19H17Cl2N1O4)] 0 -2.8525505782 3.3693600636 -0.5581355211 0 -1.8306130661 -1.7249765671 -1.6995343013 0 3.3698218653 1.8374653622 1.5942696041 0 2.0419220704 -1.1593650845 -1.6103831421 0 -4.9874324633 -0.8013823982 0.4384318496 0 -4.585876214 -2.4877317861 -0.9990498064 0 2.3499776966 0.5337706655 -0.0424745427 0 6.5013949841 -1.4578768727 1.0653982167 0 6.3934388454 -1.9055159958 -0.4019932783 0 5.8103910409 -0.1019756058 1.3032199357 0 4.9280086166 -2.0959717448 -0.8364884482 0 4.4968487206 -0.0801669832 0.6007393895 0 4.1049825039 -0.9624448043 -0.3296848361 0 3.3988325867 0.90087216 0.8205740676 0 2.7291101757 -0.607710507 -0.7739941002 0 1.1054330488 1.2075802165 -0.1622050423 0 -0.0756664872 0.4779750355 -0.0881237981 0 1.0753085974 2.5888450237 -0.3558078019 0 -1.3202878136 1.1094512907 -0.2174376974 0 -0.1484067467 3.2397860157 -0.4576841597 0 -1.3254528597 2.5047922968 -0.3877496474 0 -2.5755708117 0.3626530778 -0.1043305239 0 -2.8983894103 -0.8248782686 -0.6371216956 0 -4.2319051145 -1.4706098577 -0.4322062231 0 -6.3320255149 -1.3229902709 0.6918387469 0 -6.9883413033 -0.3928838675 1.6838650424 0 6.428898963 0.720899355 0.9238097256 0 5.6675043487 0.0898696348 2.3708897831 0 4.5232859734 -3.0340719094 -0.4366777253 0 4.8414862186 -2.1649363075 -1.925010553 0 6.0311587715 -2.2130528537 1.7052329474 0 7.5503504875 -1.3909380091 1.3632667887 0 6.8578586179 -1.1472469346 -1.0424292291 0 6.9439500892 -2.8368481111 -0.5538757217 0 -0.0322464275 -0.5850428823 0.0994413019 0 1.9970303587 3.1509096041 -0.4273345955 0 -0.18452687 4.3109232471 -0.6068471583 0 -3.3622235148 0.8381504135 0.4703093279 0 -6.8659486387 -1.357011316 -0.2593744286 0 -6.2318466027 -2.3379237622 1.0802345055 0 -7.0639135489 0.6196627435 1.2804835604 0 -7.9972694011 -0.7548650898 1.897845906 0 -6.4278800346 -0.3611993829 2.6211725056 Gaussian 16 16-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H17Cl2NO4)] 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8526,3.3694,-.5581;-1.8306,-1.725,-1.6995;3.3698,1.8375,1.5943;2.0419,-1.1594,-1.6104;-4.9874,-.8014,.4384;-4.5859,-2.4877,-.999;2.35,.5338,-.0425;6.5014,-1.4579,1.0654;6.3934,-1.9055,-.402;5.8104,-.102,1.3032;4.928,-2.096,-.8365;4.4968,-.0802,.6007;4.105,-.9624,-.3297;3.3988,.9009,.8206;2.7291,-.6077,-.774;1.1054,1.2076,-.1622;-.0757,.478,-.0881;1.0753,2.5888,-.3558;-1.3203,1.1095,-.2174;-.1484,3.2398,-.4577;-1.3255,2.5048,-.3877;-2.5756,.3627,-.1043;-2.8984,-.8249,-.6371;-4.2319,-1.4706,-.4322;-6.332,-1.323,.6918;-6.9883,-.3929,1.6839;6.4289,.7209,.9238;5.6675,.0899,2.3709;4.5233,-3.0341,-.4367;4.8415,-2.1649,-1.925;6.0312,-2.2131,1.7052;7.5503,-1.3909,1.3633;6.8579,-1.1472,-1.0424;6.944,-2.8368,-.5539;-.0322,-.585,.0994;1.997,3.1509,-.4273;-.1845,4.3109,-.6068;-3.3622,.8381,.4703;-6.8659,-1.357,-.2594;-6.2318,-2.3379,1.0802;-7.0639,.6197,1.2805;-7.9973,-.7549,1.8978;-6.4279,-.3612,2.6212; 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 cinidon-ethyl 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 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 14.2400000 14.2400000 5.6000000 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 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 1339 A 1183 A 1183 1729 1339 102 102 2517.0088527201 43 43 43 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 -0.0471293155 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.319719 0.000000 6.759990 7.112289 0.000000 6.750736 3.914638 4.584115 0.000000 4.790194 3.922937 8.839863 7.330595 0.000000 6.124079 2.943459 9.419436 6.787194 2.251971 0.000000 5.947501 5.032407 2.327796 2.328077 7.473386 7.625653 0.000000 10.650558 8.782856 4.576651 5.209205 11.524636 11.324757 4.735853 0.000000 10.645986 8.327739 5.209341 4.577406 11.465150 11.010941 4.735921 1.537944 0.000000 9.516374 8.368728 3.130897 4.879397 10.854954 10.912133 3.766899 1.540297 2.549599 0.000000 9.512331 6.823595 4.879391 3.131396 10.080543 9.523335 3.767260 2.549487 1.540307 3.054991 0.000000 8.200969 6.930615 2.436105 3.475686 9.513048 9.531610 2.323725 2.476328 2.816811 1.489748 2.512965 0.000000 8.199024 6.139156 3.475854 2.436223 9.126223 8.849044 2.324047 2.816825 2.476216 2.513007 1.489666 1.340769 0.000000 6.861054 6.371274 1.215176 3.463428 8.565813 8.862801 1.407023 3.905065 4.282307 2.655987 3.750375 1.488759 2.300803 0.000000 6.857013 4.784975 3.463823 1.214947 7.813611 7.556067 1.407779 4.282088 3.905123 3.750317 2.655933 2.300672 1.488715 2.294994 0.000000 4.527216 4.425340 2.934180 2.928594 6.443579 6.837152 1.420298 6.142318 6.140999 5.098925 5.097077 3.707031 3.705989 2.513883 2.511154 0.000000 4.036348 3.244916 4.068175 3.079340 5.102888 5.474230 2.426715 6.952401 6.901367 6.076006 5.676444 4.657676 4.428429 3.616174 3.084786 1.390255 0.000000 4.009765 5.372061 3.103573 4.069076 6.991515 7.631147 2.438502 6.916516 6.963040 5.693320 6.084559 4.443596 4.668112 3.103529 3.623245 1.395092 2.419126 0.000000 2.751562 3.238985 5.080297 4.288622 4.186813 4.920845 3.719257 8.331600 8.284061 7.390977 7.049764 5.993637 5.808521 4.836432 4.433511 2.428333 1.401630 2.818978 0.000000 2.709109 5.387103 4.307546 5.047652 6.367907 7.265581 3.706325 8.282975 8.323039 7.055170 7.374537 5.806957 5.980506 4.437045 4.814913 2.406093 2.787376 1.389814 2.443225 0.000000 1.763104 4.457231 5.139974 5.124461 5.002346 5.994109 4.184845 8.892352 8.890012 7.782987 7.776514 6.446574 6.443193 5.133369 5.126045 2.764568 2.399944 2.402445 1.405706 1.389440 0.000000 3.053350 2.730904 6.356729 5.089791 2.732516 3.600909 4.928908 9.331340 9.256151 8.515952 7.929981 7.121259 6.814430 6.069483 5.434123 3.777174 2.502615 4.283467 1.465004 3.780725 2.496374 0.000000 4.195232 1.754720 7.166425 5.046365 2.349780 2.396599 5.453888 9.573673 9.357411 8.951557 7.931452 7.535014 7.011466 6.690149 5.633351 4.515200 3.156991 5.246229 2.531436 4.910814 3.690938 1.341010 0.000000 5.034261 2.727091 8.534414 6.391078 1.332928 1.217023 6.891343 10.837283 10.634284 10.282635 9.190133 8.898958 8.352990 8.088359 7.022617 5.977690 4.603227 6.682180 3.896198 6.234055 4.924760 2.492348 1.495735 0.000000 5.973888 5.113020 10.243471 8.686196 1.464316 2.695323 8.908645 12.839565 12.785666 12.218958 11.389541 10.900341 10.493076 9.982572 9.206762 7.902466 6.556969 8.442074 5.644561 7.770294 6.393997 4.193594 3.715388 2.386582 0.000000 6.023770 6.310628 10.595944 9.642884 2.391989 4.166324 9.541653 13.545837 13.627579 12.807696 12.298459 11.540387 11.288960 10.502974 10.025771 8.454504 7.189118 8.835917 6.164316 8.035374 6.690024 4.820894 4.722426 3.638295 1.509955 0.000000 9.765030 9.004653 3.324784 5.403989 11.527600 11.632625 4.195989 2.184575 2.942290 1.097100 3.645008 2.116341 3.131371 3.037162 4.282076 5.454867 6.587290 5.812708 7.842405 7.177344 8.064269 9.070055 9.582497 10.967873 12.925652 13.484826 0.000000 9.587783 8.722602 2.989410 5.527745 10.865376 11.096501 4.126422 2.189795 3.492481 1.094139 3.951206 2.129033 3.292711 2.864974 4.360169 5.336510 6.259504 5.896441 7.521185 7.193582 7.895783 8.611005 9.124661 10.406284 12.198529 12.683670 1.752701 0.000000 9.768401 6.609128 5.402509 3.324045 9.808388 9.142843 4.196208 2.941690 2.184562 3.644321 1.097124 3.130892 2.116144 4.281222 3.036458 5.454234 5.797096 6.596384 7.166883 7.822177 8.055381 7.876672 7.746094 8.893695 11.047133 11.999589 4.425166 4.353238 0.000000 9.575750 6.690390 5.529046 2.991275 10.200627 9.478226 4.127296 3.492531 2.189849 3.951716 1.094131 3.293091 2.129199 4.361040 2.865645 5.332865 5.876863 6.264577 7.183654 7.500873 7.886740 8.044645 7.959905 9.221550 11.506700 12.494358 4.354733 4.921505 1.752650 0.000000 10.733427 8.581265 4.847858 5.293163 11.180651 10.959472 4.914328 1.095811 2.160145 2.160324 2.773264 2.850126 3.068398 4.172324 4.430261 6.280990 6.910215 7.201844 8.293338 8.520487 8.986566 9.164310 9.335442 10.509536 12.436539 13.146135 3.062172 2.424623 2.745093 3.820511 0.000000 11.600542 9.873946 5.287038 6.264104 12.585662 12.412554 5.720532 1.092481 2.172413 2.166215 3.494663 3.409317 3.862674 4.773050 5.331575 7.114515 7.984704 7.792308 9.350871 9.166806 9.850008 10.380906 10.653551 11.918541 13.898770 14.576435 2.431179 2.598693 3.886233 4.330102 1.760897 0.000000 10.720370 8.732417 5.294062 4.849326 11.942508 11.522059 4.913931 2.160207 1.095817 2.773419 2.160280 3.068066 2.849646 4.430625 4.172496 6.277771 7.185111 6.918650 8.523812 8.287083 8.985131 9.599449 9.769983 11.111246 13.304571 14.132197 2.745919 3.820752 3.062233 2.424953 3.060886 2.515214 0.000000 11.596916 8.918618 6.264034 5.287725 12.144368 11.543698 5.720768 2.172433 1.092479 3.494751 2.166284 3.862736 3.409309 5.331747 4.773089 7.113304 7.776888 7.994894 9.164284 9.340035 9.846001 10.052869 10.046223 11.259714 13.419952 14.320935 3.886695 4.330040 2.431511 2.598428 2.515130 2.476654 1.760923 0.000000 4.901411 2.787451 4.435891 2.748731 4.971477 5.055932 2.635693 6.662085 6.579097 5.984885 5.269061 4.584638 4.176511 3.807923 2.896290 2.139222 1.080312 3.392270 2.151923 3.866937 3.384792 2.721792 2.968977 4.324813 6.370457 7.136847 6.643152 6.172693 5.199812 5.508878 6.480267 7.729327 7.006675 7.359672 0.000000 4.856260 6.328002 2.774270 4.469909 8.071734 8.686529 2.668727 6.615018 6.700484 5.302622 6.023936 4.212586 4.623060 2.930016 3.844911 2.154476 3.399370 1.081944 3.900796 2.147492 3.384956 5.365388 6.309995 7.756165 9.520583 9.886988 5.231826 5.538267 6.681022 6.212260 7.042310 7.394187 6.517679 7.767964 4.284017 0.000000 2.829711 6.351035 4.857603 5.990677 7.091980 8.108478 4.583570 8.987603 9.052940 7.685120 8.199943 6.531096 6.803317 5.148441 5.719281 3.390050 3.869421 2.148432 3.419213 1.082076 2.147516 4.643108 5.808823 7.059596 8.439153 8.582835 7.679100 7.805798 8.725905 8.302718 9.302834 9.809225 8.920569 10.094980 4.948992 2.477307 0.000000 2.779296 3.691026 6.897996 6.125695 2.308763 3.836383 5.743243 10.144794 10.171606 9.258209 8.890711 7.913617 7.722778 6.770414 6.383036 4.527307 3.353063 4.841394 2.171659 4.117966 2.768103 1.084035 2.051148 2.627024 3.679583 4.017075 9.802321 9.257868 8.831647 9.058529 9.953417 11.173651 10.520469 10.989622 3.640298 5.905609 4.828889 0.000000 6.207673 5.250149 10.881713 9.011906 2.079538 2.650354 9.410388 13.433208 13.271494 12.833799 11.831169 11.466616 10.978249 10.565513 9.638020 8.374336 7.035939 8.868069 6.069559 8.142189 6.754784 4.624784 4.020869 2.642151 1.091347 2.172718 13.508168 12.887948 11.513411 11.852895 13.073939 14.507370 13.747729 13.892082 6.886521 9.944946 8.768558 4.198483 0.000000 6.832056 5.241534 10.482850 8.779731 2.078807 2.656141 9.118926 12.763626 12.719348 12.250089 11.325844 10.974164 10.522825 10.164015 9.312924 8.243175 6.869709 8.929154 6.139361 8.395492 7.048374 4.697304 4.043582 2.653201 1.091319 2.172518 13.025949 12.212884 10.883865 11.475196 12.279557 13.817592 13.314045 13.286115 6.516870 10.005722 9.144588 4.323678 1.777309 0.000000 5.355085 6.462606 10.509250 9.717937 2.653336 4.581795 9.506784 13.725160 13.795202 12.894534 12.476475 11.601855 11.394733 10.476624 10.081202 8.316563 7.122412 8.532413 5.955913 7.596743 6.266310 4.704145 4.807858 3.914437 2.157791 1.092556 13.497906 12.789006 12.270355 12.639926 13.404686 14.752155 14.224403 14.544160 7.231218 9.561619 8.032022 3.795606 2.513482 3.078921 0.000000 7.036278 7.204853 11.662894 10.642211 3.345321 4.799212 10.606175 14.539548 14.618678 13.835871 13.279231 12.579376 12.307294 11.566033 11.055117 9.536991 8.259283 9.928294 7.247909 9.116491 7.769327 5.886627 5.694694 4.485466 2.133133 1.093048 14.534131 13.699029 12.938667 13.469825 14.105326 15.569806 15.148400 15.283509 8.167294 10.979416 9.642336 5.104822 2.509196 2.508243 1.772460 0.000000 6.066964 6.454708 10.093742 9.501615 2.651982 4.584880 9.216657 13.068638 13.263132 12.311762 11.996710 11.113543 10.954919 10.069720 9.769258 8.182852 6.956660 8.594359 6.025614 7.866272 6.580447 4.774161 4.825845 3.921252 2.157906 1.092550 13.013406 12.106380 11.680014 12.284945 12.629171 14.072442 13.804010 13.964799 6.878471 9.623275 8.439686 3.932290 3.079139 2.514032 1.778785 1.772331 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;7;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0Cl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9996,3.1482,-.7499;-1.8211,-2.0128,-1.2732;3.322,2.105,1.4056;2.0295,-1.3133,-1.3617;-4.959,-.9319,.8183;-4.5301,-2.7716,-.4076;2.3124,.5729,-.0268;6.5575,-1.1258,1.207;6.4319,-1.7579,-.1894;5.8236,.2258,1.2924;4.9646,-2.0496,-.5563;4.4943,.1158,.629;4.1132,-.889,-.1728;3.367,1.08,.7545;2.7155,-.6385,-.62;1.0419,1.1849,-.1956;-.1101,.432,.0015;.9575,2.5291,-.5594;-1.3793,1.0008,-.1716;-.291,3.1214,-.7082;-1.4388,2.3627,-.5147;-2.6039,.2333,.0684;-2.8958,-1.0218,-.3028;-4.2001,-1.6802,.0177;-6.2777,-1.4615,1.1717;-6.9441,-.436,2.0573;6.4031,1.0143,.7963;5.6986,.5456,2.3312;4.6034,-2.9427,-.0315;4.8556,-2.2578,-1.6249;6.1297,-1.8095,1.9489;7.6099,-.9874,1.4653;6.8537,-1.0713,-.9321;7.012,-2.6823,-.2387;-.024,-.597,.3191;1.8564,3.1077,-.7259;-.3692,4.1635,-.989;-3.3937,.7512,.6004;-6.8318,-1.6325,.2472;-6.132,-2.4156,1.681;-7.0654,.5147,1.5328;-7.9341,-.8012,2.3425;-6.3636,-.2682,2.9676; 0.3119688 0.0806386 0.0698868 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= 1183 RedAO= T EigKep= 1.19D-06 NBF= 1183 NBsUse= 1177 1.00D-06 EigRej= 8.48D-07 NBFU= 1177 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= 1293 1293 1293 1293 1293 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -2010.74547550381 -2010.82410781997 -0.078632316162 -2010.82403982302 0.000067996955 -2010.82454380500 -0.000503981989 -2010.82461549220 -0.000071687194 -2010.82461887448 -0.000003382284 -2010.82461974299 -0.000000868507 -2010.82461977778 -0.000000034786 -2010.82461978415 -0.000000006373 -2010.82461978438 -0.000000000236 -2010.82461978428 0.000000000107 -2010.82461978448 -0.000000000205 -2010.82461978 12 2.003693717562e+03 -9.764070754333e+03 3.232575011018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546138608 LenY= 7544344348 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. PT16712.900S 2024-09-16T21:15:41.000 -101.56503 -101.56478 -19.18053 -19.13969 -19.13968 -19.12957 -14.37638 -10.32490 -10.30959 -10.30953 -10.25720 -10.25248 -10.23707 -10.22713 -10.21709 -10.21436 -10.20389 -10.20311 -10.19827 -10.19619 -10.19566 -10.17651 -10.17647 -10.16461 -10.16441 -10.15955 -9.47974 -9.47951 -7.24367 -7.24327 -7.23510 -7.23486 -7.23438 -7.23436 -1.12182 -1.09079 -1.07343 -1.03515 -0.98122 -0.91312 -0.88963 -0.87307 -0.84453 -0.80982 -0.78953 -0.78486 -0.76063 -0.75362 -0.73840 -0.68278 -0.67142 -0.66397 -0.64079 -0.62158 -0.61247 -0.60464 -0.57524 -0.56354 -0.54970 -0.53490 -0.52927 -0.50290 -0.50198 -0.50132 -0.49705 -0.48701 -0.48475 -0.46623 -0.46614 -0.45579 -0.44808 -0.44046 -0.43763 -0.43391 -0.42939 -0.41827 -0.41556 -0.41231 -0.40961 -0.40404 -0.39420 -0.39171 -0.38789 -0.38458 -0.37866 -0.36244 -0.36048 -0.35724 -0.33711 -0.33515 -0.33004 -0.32925 -0.32837 -0.32234 -0.31518 -0.31186 -0.30600 -0.30056 -0.29016 -0.27911 -0.26090 -0.24716 -0.09955 -0.08499 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0.32895 0.33061 0.33283 0.33426 0.33865 0.33954 0.34316 0.34703 0.34886 0.35237 0.35361 0.35838 0.36033 0.36257 0.36447 0.36677 0.37229 0.37471 0.37798 0.38035 0.38393 0.38632 0.38852 0.39130 0.39194 0.39771 0.40266 0.40480 0.41261 0.41360 0.41921 0.41979 0.42550 0.42691 0.43110 0.43255 0.43749 0.44219 0.44650 0.44677 0.44987 0.45673 0.45810 0.46110 0.46616 0.46964 0.47039 0.47553 0.47775 0.47939 0.48750 0.48981 0.49429 0.50136 0.50626 0.50782 0.51101 0.51509 0.51773 0.52002 0.52488 0.52832 0.53285 0.53567 0.53973 0.54179 0.54519 0.54807 0.55611 0.55897 0.56216 0.56367 0.56766 0.57151 0.57672 0.57698 0.57995 0.58091 0.58763 0.58886 0.59219 0.59406 0.59641 0.59870 0.60050 0.60626 0.60722 0.60964 0.61293 0.61506 0.61755 0.62349 0.62485 0.62866 0.63155 0.63573 0.64199 0.64494 0.64752 0.65462 0.65641 0.65927 0.66537 0.66890 0.67272 0.67353 0.67601 0.67857 0.68180 0.68322 0.68811 0.69153 0.69305 0.69957 0.70492 0.70579 0.71330 0.71480 0.71800 0.72523 0.72783 0.73284 0.73757 0.73799 0.74265 0.74435 0.75044 0.75704 0.76144 0.76440 0.77152 0.77617 0.77983 0.78108 0.78291 0.79054 0.79636 0.79779 0.80235 0.80773 0.80992 0.81398 0.81789 0.82678 0.82975 0.83390 0.83982 0.84729 0.85212 0.85252 0.86007 0.86597 0.87006 0.87559 0.88451 0.88626 0.89013 0.89686 0.89697 0.90856 0.91184 0.91979 0.92291 0.92554 0.93221 0.93495 0.94438 0.94516 0.94852 0.95348 0.96272 0.96970 0.97063 0.97800 0.98351 0.98818 0.99589 0.99959 1.00283 1.01029 1.01581 1.02102 1.02610 1.03319 1.03826 1.04104 1.04402 1.04696 1.05289 1.06120 1.06565 1.06711 1.07063 1.08037 1.08753 1.08968 1.09548 1.09957 1.10137 1.10554 1.11472 1.11507 1.12103 1.12348 1.12980 1.13354 1.13522 1.13894 1.14516 1.14702 1.14994 1.15446 1.15723 1.16133 1.16540 1.16681 1.17063 1.17472 1.17762 1.18377 1.18560 1.18776 1.19024 1.19589 1.19775 1.19960 1.20342 1.20385 1.21362 1.22118 1.22491 1.22557 1.22781 1.23538 1.23886 1.24208 1.24697 1.25162 1.25655 1.26006 1.26528 1.27034 1.27231 1.27896 1.28171 1.28801 1.29526 1.29770 1.30382 1.30662 1.31123 1.31230 1.31642 1.32372 1.32873 1.33112 1.33292 1.33474 1.34197 1.34746 1.35429 1.35782 1.36248 1.36310 1.36998 1.37460 1.37667 1.37985 1.38502 1.38766 1.39173 1.39607 1.40402 1.40527 1.40819 1.41070 1.41912 1.42151 1.42401 1.42652 1.43051 1.43278 1.43750 1.43894 1.44677 1.45385 1.46165 1.46523 1.47055 1.47473 1.48251 1.48346 1.48724 1.49463 1.49794 1.50387 1.50926 1.51098 1.51552 1.52924 1.53433 1.53567 1.54041 1.54387 1.55381 1.55836 1.56123 1.56624 1.57007 1.57622 1.58086 1.58382 1.58878 1.59806 1.60172 1.60787 1.61542 1.61957 1.62946 1.63469 1.63793 1.64945 1.65122 1.66241 1.66317 1.66414 1.67346 1.67785 1.68136 1.68950 1.70121 1.71087 1.72679 1.73030 1.73764 1.74340 1.74892 1.75451 1.75795 1.77195 1.77710 1.78687 1.79286 1.79858 1.80782 1.80976 1.81484 1.82873 1.83775 1.85008 1.85231 1.87047 1.87374 1.88871 1.89558 1.90382 1.91345 1.91859 1.92821 1.93286 1.93374 1.93631 1.94269 1.94368 1.96109 1.96816 1.98498 1.98659 1.99503 2.00431 2.01675 2.02400 2.02495 2.02839 2.04198 2.04839 2.05172 2.06045 2.06627 2.07462 2.07923 2.08579 2.10188 2.11191 2.11806 2.12124 2.13050 2.13483 2.13924 2.14495 2.14828 2.15985 2.16039 2.16755 2.17011 2.18151 2.18760 2.19239 2.19840 2.20878 2.21550 2.21939 2.22362 2.23099 2.23711 2.25032 2.25064 2.26060 2.26596 2.26692 2.27309 2.27410 2.28679 2.29041 2.29482 2.30152 2.31431 2.32181 2.32744 2.33271 2.34087 2.34968 2.37095 2.37474 2.38772 2.39755 2.40272 2.41481 2.42326 2.43220 2.43391 2.45246 2.46369 2.47643 2.50427 2.51420 2.52422 2.53901 2.55467 2.56864 2.58458 2.60421 2.60824 2.61764 2.62484 2.64106 2.65065 2.67046 2.67516 2.67954 2.69634 2.71311 2.72382 2.73218 2.74254 2.74798 2.76387 2.78569 2.79199 2.79600 2.80093 2.80608 2.81823 2.82170 2.83125 2.83751 2.84273 2.84697 2.84872 2.85686 2.85736 2.87024 2.87303 2.87595 2.88538 2.89875 2.90418 2.90602 2.91146 2.91427 2.91555 2.91777 2.92726 2.93578 2.93884 2.94503 2.95684 2.96526 2.97368 2.97421 2.98310 2.99089 3.00087 3.00459 3.00779 3.01312 3.01932 3.02071 3.02653 3.03255 3.04250 3.04628 3.07087 3.07126 3.07541 3.07742 3.08738 3.10355 3.10874 3.11547 3.11754 3.12111 3.14141 3.14526 3.15652 3.15705 3.18137 3.18391 3.19034 3.19515 3.20000 3.20792 3.21069 3.21858 3.22096 3.22250 3.22421 3.22981 3.23752 3.24291 3.24524 3.25432 3.26321 3.26869 3.27388 3.28357 3.29017 3.30446 3.31054 3.31352 3.31547 3.32275 3.32839 3.33721 3.34056 3.34626 3.35120 3.35710 3.36022 3.37589 3.38621 3.39007 3.39643 3.40161 3.40728 3.42651 3.43479 3.44098 3.44896 3.45296 3.45653 3.47866 3.48733 3.49156 3.49847 3.51555 3.52112 3.52978 3.54088 3.54133 3.54543 3.55503 3.55913 3.56510 3.57062 3.57382 3.58013 3.59743 3.60529 3.61507 3.62984 3.63323 3.64262 3.64610 3.65950 3.67813 3.68170 3.69566 3.70890 3.72143 3.72949 3.73190 3.73882 3.75020 3.76171 3.77290 3.78904 3.79295 3.80080 3.80872 3.81527 3.82763 3.83350 3.84933 3.86702 3.89027 3.90016 3.90473 3.90713 3.91233 3.92094 3.92502 3.93107 3.94655 3.95024 3.95700 3.99516 4.00543 4.02776 4.03502 4.04821 4.05744 4.06043 4.07677 4.08215 4.08647 4.09005 4.09306 4.09883 4.10912 4.12722 4.13577 4.14147 4.15205 4.17105 4.18736 4.18923 4.20859 4.22193 4.23560 4.24489 4.25233 4.25692 4.27474 4.28482 4.29004 4.29456 4.30717 4.31414 4.31669 4.32187 4.33109 4.35088 4.35388 4.35610 4.36564 4.37147 4.38012 4.38557 4.40235 4.40935 4.41574 4.41908 4.43070 4.44499 4.46131 4.46481 4.47682 4.48185 4.48987 4.50016 4.50597 4.51585 4.53534 4.53845 4.54400 4.56830 4.59453 4.59985 4.60105 4.61623 4.62445 4.62597 4.62921 4.63312 4.65354 4.66865 4.68001 4.69622 4.70061 4.70279 4.71300 4.72494 4.72679 4.72985 4.73978 4.76257 4.76924 4.77395 4.79345 4.79701 4.80972 4.81662 4.84906 4.87842 4.88284 4.90177 4.90894 4.96799 4.97301 4.99254 5.01461 5.06060 5.07810 5.10396 5.10531 5.11671 5.11834 5.13011 5.14567 5.15927 5.17593 5.18111 5.19644 5.20151 5.20922 5.22345 5.22985 5.25037 5.25850 5.26609 5.26808 5.27898 5.32424 5.34361 5.35079 5.38129 5.38436 5.40720 5.44657 5.47248 5.48305 5.48696 5.51635 5.52390 5.54247 5.54552 5.56774 5.57630 5.57818 5.58775 5.59593 5.60259 5.61559 5.61912 5.63807 5.66045 5.69780 5.71190 5.72422 5.74443 5.77596 5.77812 5.79713 5.80685 5.81529 5.81591 5.82188 5.84759 5.84807 5.85444 5.88851 5.90577 5.91621 5.96703 6.01350 6.02298 6.04648 6.07313 6.09836 6.15160 6.23830 6.28549 6.30680 6.31560 6.33479 6.35092 6.47599 6.56203 6.72568 6.79128 6.83833 6.93778 6.98475 7.08037 7.09490 7.10272 7.12318 7.14378 7.16730 7.17583 7.18357 7.19233 7.19538 7.19986 7.20965 7.21523 7.22756 7.24305 7.28107 7.28817 7.31078 7.31840 7.32663 7.33445 7.34935 7.36992 7.37302 7.38801 7.40120 7.41036 7.41582 7.42425 7.43902 7.44930 7.45001 7.46913 7.47754 7.49220 7.52820 7.53382 7.55282 7.55983 7.57455 7.59201 7.61056 7.62847 7.64669 7.64977 7.66243 7.68581 7.70167 7.71464 7.73626 7.74461 7.77698 7.78424 7.81372 7.82548 7.84234 7.85692 7.87720 7.88189 7.90426 7.91362 7.92537 7.94297 7.96089 7.96746 7.98196 8.00031 8.01463 8.04452 8.06671 8.08845 8.11599 8.12514 8.16046 8.17859 8.22171 8.26479 8.28500 8.29660 8.31796 8.34985 8.35890 8.37943 8.43385 8.45914 8.46438 8.48303 8.51897 8.54201 8.57129 8.61237 8.69273 8.72930 8.84768 9.11888 9.36236 10.06025 10.10000 10.54800 10.63762 10.87196 11.37700 11.53246 14.36015 14.39093 14.39512 14.41252 14.44047 14.44273 14.46314 14.47390 14.52146 14.66194 14.66308 14.67149 14.76650 14.83079 14.84591 14.93766 15.05372 15.07396 15.07759 15.20975 24.04251 24.22844 24.25106 24.35720 24.46530 24.48080 24.52334 24.55641 24.63899 24.92780 25.00237 25.07266 25.12082 25.19477 25.33985 25.41099 25.67247 25.75072 25.78761 26.09863 26.13059 26.94966 27.03590 28.26954 28.37022 36.13563 50.22380 50.44168 50.45277 50.45968 216.07655 216.12764 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 Cl Cl O O O O N 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 -0.377321 -0.543235 -0.848942 -0.834970 -0.566143 -0.790621 -0.835694 -0.361881 -0.362870 0.098028 0.064496 0.054000 0.008500 0.618904 0.583643 0.495428 -0.582798 -0.068518 0.704669 -0.183277 0.321909 -0.193819 0.759409 0.294279 0.177088 -0.512911 0.183935 0.159245 0.183539 0.159721 0.178767 0.140352 0.178864 0.140415 0.176112 0.168964 0.167927 0.220128 0.169806 0.171075 0.160655 0.161547 0.161594 -0.00000 4.6116 1.9741 3.4066 6.0637 -108.2624 -178.2636 -169.2995 -19.5125 -16.2852 -17.3053 43.6794 -26.3218 -17.3576 -19.5125 -16.2852 -17.3053 20.6417 37.7769 9.0145 48.8267 -46.6715 87.1717 -27.6791 -12.3836 -4.6056 1.3540 -12508.8149 -3374.9379 -1029.1605 -215.3336 -450.0497 -204.8421 -118.2159 -38.7812 -10.4969 -3365.1447 -2680.5877 -755.0784 -219.4220 -131.4492 10.6438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-16T00:00:00.000 0 Single Point cinidon-ethyl CONF28water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2010.8246198 RMSD=3.429e-09 Dipole=1.8014687,0.5370841,1.4688514 Quadrupole=32.1167917,-15.2800169,-16.8367748,-14.3047367,-13.1811453,-13.1167025 PG=C01 [X(C19H17Cl2N1O4)] 0 -2.8525505782 3.3693600636 -0.5581355211 0 -1.8306130661 -1.7249765671 -1.6995343013 0 3.3698218653 1.8374653622 1.5942696041 0 2.0419220704 -1.1593650845 -1.6103831421 0 -4.9874324633 -0.8013823982 0.4384318496 0 -4.585876214 -2.4877317861 -0.9990498064 0 2.3499776966 0.5337706655 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6.0311587715 -2.2130528537 1.7052329474 0 7.5503504875 -1.3909380091 1.3632667887 0 6.8578586179 -1.1472469346 -1.0424292291 0 6.9439500892 -2.8368481111 -0.5538757217 0 -0.0322464275 -0.5850428823 0.0994413019 0 1.9970303587 3.1509096041 -0.4273345955 0 -0.18452687 4.3109232471 -0.6068471583 0 -3.3622235148 0.8381504135 0.4703093279 0 -6.8659486387 -1.357011316 -0.2593744286 0 -6.2318466027 -2.3379237622 1.0802345055 0 -7.0639135489 0.6196627435 1.2804835604 0 -7.9972694011 -0.7548650898 1.897845906 0 -6.4278800346 -0.3611993829 2.6211725056