Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF142 water EM64L-G16RevC.01 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2204,1.8497,2.2331;-2.1877,.6387,-1.9727;-2.6358,-2.9113,-2.0209;-.7808,-1.4319,1.2172;-4.5028,-1.7558,-1.6164;-1.091,1.0414,-1.269;-3.6256,.8654,.0132;-3.3327,-.3832,.5794;-3.3476,1.2291,-1.4236;-4.2405,1.8372,.7989;-3.6684,-.6106,1.9148;-2.6616,-1.4719,-.1695;-4.5751,1.5962,2.1219;-4.2857,.3626,2.6846;-3.3595,-2.042,-1.3208;-1.4525,-1.9394,.1923;3.5448,.7728,-.1646;-.0109,.4324,-1.589;2.3869,.3955,-.9712;1.141,.8581,-.8056;3.4379,1.4722,1.0419;4.8207,.409,-.6005;.1416,-.6184,-2.6405;4.5597,1.8067,1.7777;5.9548,.74,.1234;5.814,1.4388,1.3107;-3.2478,-3.5197,-3.1567;.4796,-2.0377,1.4947;-4.163,.8952,-2.068;-3.2949,2.3184,-1.5151;-4.4516,2.8073,.3644;-3.4522,-1.5769,2.3531;-5.0497,2.371,2.7096;-4.5364,.1571,3.7169;-.9754,-2.7566,-.3408;2.5932,-.3175,-1.7626;.9247,1.5962,-.041;2.4674,1.7526,1.43;4.9315,-.1408,-1.527;-.8046,-.9534,-3.0537;.7482,-.2356,-3.4634;.6633,-1.4868,-2.2381;4.4543,2.3426,2.7112;6.9333,.4523,-.2363;-2.4903,-4.1671,-3.5892;-3.5466,-2.7767,-3.8959;-4.1125,-4.1207,-2.8754;.3734,-3.1113,1.6559;.8582,-1.5779,2.4035;1.1876,-1.861,.6838; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605259/Gau-18902.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605259/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CON #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 enoxystrobin CONF142 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7315 1.3638 1.4126 1.3303 1.4265 1.3263 1.4257 1.2151 1.2806 1.4019 1.508 1.3928 1.3957 1.482 1.0916 1.0944 1.3858 1.0838 1.3859 1.0828 1.4621 1.3459 1.3864 1.0821 1.082 1.0861 1.4607 1.3986 1.3965 1.4567 1.4944 1.3393 1.085 1.0845 1.3827 1.0821 1.3856 1.0831 1.0854 1.0917 1.0901 1.3881 1.0816 1.3848 1.0815 1.0862 1.0899 1.09 1.0908 1.0866 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.6539 117.6691 115.8168 114.1314 124.1277 119.0712 116.7838 118.7684 123.0139 118.2108 114.8924 104.8374 110.1202 110.5432 109.1797 106.9281 121.5872 118.9731 119.4367 121.6117 118.9915 119.3912 117.9153 121.7476 120.335 119.4606 119.9853 120.5515 119.4992 119.9827 120.518 122.5315 114.1761 123.2919 121.9855 116.4146 121.5998 123.0143 118.9879 117.9927 113.178 126.6078 120.2142 125.4493 114.9459 119.6044 124.6277 114.855 120.5151 121.1995 120.5007 118.2939 121.5015 119.5188 118.9792 113.3219 109.9122 110.4424 107.7967 108.1767 106.9542 119.3377 120.0132 120.6472 119.026 120.2156 120.7582 119.4649 119.5952 120.9382 105.7846 111.5251 111.7214 109.1135 109.1074 109.4783 111.1554 106.9189 111.1205 109.0701 109.421 109.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 171.9413 -61.0333 177.4248 62.7265 -0.1178 179.622 178.8209 60.3131 -62.5732 179.2517 -0.6234 -56.0495 -174.9898 66.0704 -178.7697 1.1376 -178.4279 2.5402 0.0112 -179.0206 -33.9274 84.4558 -158.1849 147.6008 -94.0161 23.3433 -0.3554 179.0111 178.1972 -2.4363 0.2901 179.4264 179.3689 -1.4948 -63.9389 116.5788 117.0241 -62.4582 0.3986 179.8216 -178.9651 0.458 -0.2505 179.8572 -179.3834 0.7243 173.2769 -6.9855 -7.2332 172.5044 -1.6541 178.2145 178.8759 -1.2555 -0.0934 179.7984 -179.5131 0.3787 12.6626 -167.5847 -168.169 11.5838 179.7955 0.7006 0.6193 -178.4756 179.9834 0.2577 -0.8062 179.468 -178.3268 2.211 1.7593 -177.7029 -8.3095 112.3654 -129.8588 171.5919 -67.7332 50.0426 -177.6201 1.8135 2.6377 -177.9287 -0.1307 -179.6308 178.9837 -0.5165 0.497 -179.6679 -179.7758 0.0593 -179.7204 -0.198 -0.2235 179.2989 179.54 0.0183 -0.2942 -179.8159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2688.5794966437 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 756 RedAO= T EigKep= 1.08D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.64D-07 NBFU= 751 Berny optimization. local minimum Step number 24 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00259 0.00338 0.00651 0.00809 0.01147 0.01267 0.01374 0.01529 0.01629 0.01720 0.01772 0.01853 0.01884 0.02127 0.02143 0.02198 0.02200 0.02215 0.02220 0.02227 0.02255 0.02261 0.02265 0.02272 0.02274 0.02283 0.02285 0.02288 0.02319 0.02486 0.02778 0.02874 0.02936 0.03833 0.03994 0.05410 0.06659 0.07052 0.07199 0.07553 0.08577 0.10222 0.10286 0.10637 0.10746 0.10984 0.12330 0.14416 0.15164 0.15794 0.15947 0.15974 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16014 0.16021 0.16042 0.16082 0.16099 0.16160 0.16476 0.21423 0.21806 0.22001 0.22008 0.22214 0.22558 0.22705 0.23462 0.24418 0.24434 0.24696 0.24852 0.24919 0.24997 0.25008 0.25089 0.25198 0.25605 0.25883 0.27939 0.29994 0.30562 0.31573 0.32190 0.33141 0.34321 0.34505 0.34653 0.34732 0.34795 0.34821 0.34834 0.34868 0.35087 0.35200 0.35252 0.35333 0.35373 0.35455 0.35542 0.35627 0.35637 0.35689 0.35741 0.35760 0.35768 0.35812 0.35989 0.36377 0.37105 0.38219 0.40865 0.41602 0.42737 0.42827 0.42966 0.43162 0.44166 0.45707 0.46633 0.46969 0.47242 0.47501 0.47748 0.48017 0.48189 0.49704 0.52655 0.56565 0.58980 0.59615 0.62477 0.77120 0.95795 1.38146 -2.89162931e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33771 2.65036 2.70950 2.55086 2.73035 2.53101 2.73448 2.31754 2.44408 2.66389 2.86440 2.64478 2.65014 2.81582 2.06375 2.06704 2.63150 2.05076 2.63010 2.04874 2.76870 2.55544 2.63358 2.04878 2.04870 2.04928 2.76742 2.65957 2.65597 2.75694 2.83830 2.54410 2.05202 2.05088 2.62439 2.04653 2.63036 2.04951 2.05199 2.06722 2.06409 2.63389 2.04591 2.62645 2.04574 2.05571 2.06148 2.06154 2.06411 2.05584 2.06231 1.91985 2.03587 2.01958 1.97263 2.16496 2.07644 2.04141 2.07448 2.14959 2.05894 2.01126 1.80461 1.90957 1.92633 1.91382 1.89291 2.12206 2.07523 2.08587 2.12214 2.07055 2.09046 2.06523 2.12848 2.08941 2.08598 2.09431 2.10283 2.08515 2.09437 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0.00032 0.00032 0.00031 0.00010 0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.33772 2.65039 2.70950 2.55087 2.73037 2.53100 2.73450 2.31753 2.44407 2.66389 2.86440 2.64479 2.65014 2.81583 2.06375 2.06704 2.63150 2.05076 2.63010 2.04874 2.76870 2.55545 2.63359 2.04878 2.04870 2.04928 2.76743 2.65957 2.65597 2.75695 2.83829 2.54409 2.05203 2.05088 2.62440 2.04653 2.63037 2.04951 2.05199 2.06722 2.06409 2.63389 2.04591 2.62644 2.04574 2.05571 2.06148 2.06154 2.06411 2.05584 2.06231 1.91984 2.03585 2.01958 1.97261 2.16498 2.07643 2.04139 2.07448 2.14961 2.05893 2.01128 1.80462 1.90957 1.92632 1.91382 1.89290 2.12206 2.07522 2.08587 2.12215 2.07054 2.09046 2.06523 2.12846 2.08943 2.08598 2.09431 2.10283 2.08514 2.09437 2.10367 2.12650 1.99703 2.15964 2.13114 2.02822 2.12363 2.15460 2.07020 2.05836 1.98460 2.19257 2.10592 2.20532 1.99865 2.07916 2.17023 2.00534 2.10705 2.11516 2.10167 2.06635 2.12226 2.08356 2.07736 1.95705 1.91121 1.91874 1.90267 1.89814 1.87410 2.07929 2.10216 2.10173 2.07203 2.10525 2.10590 2.08032 2.08361 2.11925 1.83714 1.92537 1.92924 1.92506 1.92584 1.91986 1.91791 1.84985 1.92519 1.92220 1.92985 1.91733 2.92749 -1.07581 3.10390 1.08977 0.00287 -3.13399 3.13822 1.06170 -1.06552 -3.12299 -0.00236 -1.18101 3.02567 0.95109 -3.10703 0.01987 -3.11852 0.04341 -0.00758 -3.12883 -0.59618 1.43942 -2.75953 2.57549 -1.67209 0.41215 -0.00610 3.12679 3.10700 -0.04330 0.01441 -3.13630 3.13672 -0.01399 -1.08375 2.04501 2.07802 -1.07641 0.01326 -3.14016 -3.11957 0.01018 -0.00737 3.13547 -3.13975 0.00309 3.04035 -0.09641 -0.08871 3.05772 -0.04356 3.12014 3.08503 -0.03446 -0.00646 3.13387 -3.13616 0.00418 0.04859 -3.08176 -3.10174 0.05110 3.13806 0.00047 0.00514 -3.13245 -3.13822 0.00445 -0.00488 3.13780 3.09678 -0.00851 -0.03093 -3.13622 -0.06545 2.04891 -2.17927 3.06051 -1.10833 0.94669 -3.08953 0.01376 0.04035 -3.13955 -0.00226 -3.14087 3.13541 -0.00320 0.00172 -3.14128 -3.14095 -0.00077 -3.14008 -0.00108 -0.00148 3.13753 3.14035 0.00135 0.00016 -3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001570 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.072522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7662 1.4025 1.4338 1.3499 1.4448 1.3394 1.447 1.2264 1.2934 1.4097 1.5158 1.3996 1.4024 1.4901 1.0921 1.0938 1.3925 1.0852 1.3918 1.0841 1.4651 1.3523 1.3936 1.0842 1.0841 1.0844 1.4645 1.4074 1.4055 1.4589 1.502 1.3463 1.0859 1.0853 1.3888 1.083 1.3919 1.0846 1.0859 1.0939 1.0923 1.3938 1.0827 1.3899 1.0826 1.0878 1.0909 1.0909 1.0923 1.0879 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9995 116.6465 115.7136 113.0236 124.0433 118.971 116.9639 118.859 123.1626 117.9685 115.2365 103.3968 109.4106 110.3707 109.6539 108.4556 121.5849 118.9016 119.5116 121.5898 118.6335 119.7746 118.3289 121.9527 119.7144 119.5181 119.9954 120.483 119.4701 119.9983 120.5316 121.8391 114.4218 123.7384 122.1049 116.2078 121.6761 123.4495 118.6135 117.9352 113.7094 125.6238 120.6615 126.356 114.5142 119.1268 124.3444 114.8984 120.7244 121.1897 120.4164 118.3935 121.5968 119.3793 119.0238 112.1295 109.5041 109.9356 109.0154 108.7552 107.3784 119.1348 120.4453 120.4197 118.7189 120.6219 120.6592 119.1939 119.3821 121.4238 105.2609 110.3162 110.5376 110.2979 110.3421 109.999 109.8886 105.9894 110.3058 110.1332 110.5712 109.8549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 167.7313 -61.6432 177.8363 62.4346 0.1583 -179.5706 179.8113 60.835 -61.0451 -178.9231 -0.1231 -67.6691 173.3558 54.4907 -178.025 1.1358 -178.6821 2.4816 -0.4361 -179.2723 -34.1616 82.4695 -158.1115 147.56 -95.8089 23.6101 -0.3486 179.1525 178.0208 -2.4781 0.8267 -179.6954 179.7237 -0.7984 -62.0915 117.1754 119.0626 -61.6705 0.7606 -179.9174 -178.7375 0.5845 -0.422 179.6494 -179.8941 0.1773 174.1964 -5.5266 -5.0874 175.1896 -2.4937 178.7714 176.7633 -1.9716 -0.3716 179.5566 -179.6903 0.2379 2.7899 -176.5687 -177.7093 2.9321 179.7993 0.0287 0.2953 -179.4753 -179.8086 0.2539 -0.2801 179.7825 177.4347 -0.49 -1.7723 -179.697 -3.7709 117.3725 -124.883 175.3358 -63.5207 54.2237 -177.023 0.7872 2.309 -179.8808 -0.1299 -179.959 179.6452 -0.1839 0.0984 -179.9823 -179.964 -0.0447 -179.9139 -0.0621 -0.0847 179.7671 179.9293 0.0777 0.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575687399 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2204,1.8497,2.2331;-2.1877,.6387,-1.9727;-2.6358,-2.9113,-2.0209;-.7808,-1.4319,1.2172;-4.5028,-1.7558,-1.6164;-1.091,1.0414,-1.269;-3.6257,.8654,.0132;-3.3327,-.3832,.5794;-3.3476,1.2291,-1.4236;-4.2406,1.8372,.7989;-3.6684,-.6106,1.9148;-2.6616,-1.4719,-.1695;-4.5751,1.5962,2.1219;-4.2857,.3626,2.6846;-3.3595,-2.042,-1.3208;-1.4524,-1.9395,.1923;3.5448,.7728,-.1646;-.0109,.4324,-1.589;2.3869,.3955,-.9712;1.141,.8581,-.8056;3.4379,1.4721,1.0419;4.8207,.409,-.6005;.1416,-.6184,-2.6405;4.5597,1.8067,1.7777;5.9548,.74,.1234;5.8139,1.4388,1.3107;-3.2478,-3.5197,-3.1567;.4796,-2.0377,1.4947;-4.163,.8952,-2.068;-3.2949,2.3184,-1.5151;-4.4516,2.8073,.3644;-3.4522,-1.5769,2.3531;-5.0497,2.371,2.7096;-4.5364,.1571,3.7169;-.9754,-2.7566,-.3408;2.5932,-.3175,-1.7626;.9247,1.5962,-.041;2.4675,1.7526,1.43;4.9315,-.1408,-1.527;-.8046,-.9534,-3.0537;.7482,-.2356,-3.4634;.6634,-1.4868,-2.2381;4.4543,2.3426,2.7112;6.9333,.4523,-.2363;-2.4903,-4.1671,-3.5892;-3.5466,-2.7767,-3.8959;-4.1125,-4.1207,-2.8754;.3734,-3.1113,1.6559;.8582,-1.5779,2.4035;1.1876,-1.861,.6838; 0.000000 10.376284 0.000000 11.743444 3.578498 0.000000 8.707544 4.054868 4.014320 0.000000 12.855085 3.349754 2.232625 4.689061 0.000000 9.055303 1.363787 4.309929 3.520628 4.425572 0.000000 11.114601 2.462304 4.402392 3.849720 3.208733 2.845938 0.000000 10.912775 2.977945 3.693016 2.831704 2.841592 3.235873 1.401919 0.000000 11.200026 1.412613 4.243386 4.543513 3.206493 2.269648 1.508028 2.571333 0.000000 11.550389 3.651341 5.751069 4.778264 4.337304 3.850840 1.392752 2.408856 2.471196 0.000000 11.167820 4.343478 4.674338 3.082052 3.804890 4.416842 2.407603 1.395659 3.825279 2.750349 0.000000 10.698555 2.816129 2.345300 2.337017 2.358891 3.161025 2.534898 1.482005 3.055948 3.792207 2.469760 0.000000 11.798755 4.835482 6.421919 4.938027 5.021540 4.893306 2.425270 2.800160 3.769913 1.385754 2.394764 4.280746 0.000000 11.610601 5.115414 5.965050 4.202065 4.799237 5.128063 2.797215 2.428211 4.302088 2.394185 1.385881 3.761437 1.386376 0.000000 11.819924 2.997402 1.330295 3.669209 1.215083 3.828334 3.209888 2.522464 3.272743 4.507476 3.551521 1.462069 5.154204 4.762593 0.000000 9.682016 3.445978 2.691321 1.326279 3.551044 3.339427 3.552774 2.471225 4.030243 4.733345 3.105322 1.345924 5.096534 4.420145 2.436573 0.000000 4.518741 6.012346 7.430888 5.047937 8.559573 4.773144 7.173284 7.013546 7.021323 7.916663 7.633353 6.599838 8.475787 8.342844 7.545175 5.697076 0.000000 8.301203 2.219903 4.272738 3.455878 4.996614 1.280628 3.977557 4.049806 3.434483 5.056235 5.171211 3.559071 5.996397 6.044969 4.172219 3.297986 3.845525 0.000000 5.978702 4.689239 6.104459 4.261834 7.246608 3.549938 6.110723 5.976981 5.812445 7.009645 6.782900 5.442158 7.712203 7.608485 6.251822 4.641848 1.460673 2.476438 0.000000 6.868509 3.534154 5.472574 3.609594 6.272380 2.287004 4.836487 4.844853 4.546144 5.700386 5.717312 4.504747 6.464411 6.471129 5.378704 3.943100 2.489255 1.456683 1.339274 0.000000 3.983640 6.436503 8.092232 5.124632 8.974453 5.102602 7.163776 7.035373 7.223614 7.690947 7.456441 6.880239 8.086362 7.973892 8.008475 6.022961 1.398622 4.460583 2.513143 3.010934 0.000000 3.982924 7.145126 8.284956 6.170075 9.625302 5.982935 8.480911 8.276283 8.250552 9.279252 8.912364 7.727057 9.854000 9.680890 8.569818 6.745070 1.396493 4.931766 2.461881 3.712664 2.395791 0.000000 8.941716 2.729802 3.654387 4.049007 4.890082 2.481037 4.841085 4.742700 4.131423 6.087921 5.938570 3.832989 7.059164 6.994220 4.003216 3.508700 4.432570 1.494358 2.975980 2.558499 5.366193 5.206877 0.000000 2.699824 7.807391 9.405456 6.270840 10.312108 6.465137 8.426059 8.277693 8.550251 8.854524 8.576843 8.166162 9.143629 9.008206 9.334121 7.258944 2.423089 5.840671 3.777335 4.388644 1.382650 2.770809 6.702317 0.000000 2.698910 8.408543 9.577471 7.161172 10.891194 7.188430 9.581918 9.366251 9.442864 10.276464 9.881225 8.900557 10.751997 10.562648 9.827596 7.877290 2.427360 6.214255 3.747875 4.904041 2.777508 1.385566 6.578629 2.412657 0.000000 1.731467 8.685963 10.070769 7.193116 11.189682 7.381812 9.545580 9.354945 9.563180 10.075396 9.720041 9.082789 10.421829 10.249309 10.158381 8.090976 2.787284 6.584074 4.247308 5.162559 2.391454 2.387372 7.212478 1.388052 1.384829 0.000000 12.940816 4.451806 1.426451 5.438367 2.656879 5.386949 5.424081 4.878848 5.056182 6.732679 5.861751 3.668906 7.469785 7.090104 2.359408 4.115403 8.574269 5.343598 7.201104 6.629817 9.340500 9.331102 4.491292 10.661847 10.657969 11.254314 0.000000 7.816405 5.128319 4.777865 1.425670 5.880672 4.425551 5.241707 4.255380 5.816853 6.146405 4.406623 3.599485 6.256807 5.466686 4.760811 2.332048 4.477501 3.981300 3.954606 3.756862 4.612535 5.405643 4.384997 5.613043 6.290788 6.369883 6.142071 0.000000 12.206273 1.994187 4.101640 5.258010 2.710556 3.177538 2.149658 3.054831 1.091589 3.018695 4.286567 3.385449 4.268066 4.783839 3.135384 4.526701 7.940287 4.205151 6.659884 5.452295 8.232696 9.115742 4.598696 9.576248 10.353563 10.547514 4.638313 6.545788 0.000000 11.173245 2.063190 5.295278 5.277399 4.250733 2.558981 2.134536 3.418582 1.094391 2.545639 4.525786 4.071591 3.922752 4.737464 4.365201 4.943618 7.141058 3.787786 6.023015 4.723719 7.251529 8.387247 4.658457 8.532198 9.525422 9.577572 6.064732 6.502371 1.756400 0.000000 11.859464 3.910278 6.456754 5.672176 4.974790 4.132808 2.139309 3.387896 2.628056 1.083771 3.834033 4.669149 2.138006 3.374542 5.248664 5.617551 8.268180 5.401509 7.373374 6.037083 8.030342 9.625991 6.470163 9.176180 10.612562 10.399554 7.340230 7.004903 3.107440 2.260395 0.000000 11.209890 5.021966 4.645331 2.906476 4.110025 5.054728 3.386728 2.141336 4.706194 3.833142 1.082823 2.645659 3.373815 2.136851 3.704334 2.966370 7.798645 5.605332 7.002631 6.083097 7.647845 9.006015 6.226548 8.716072 9.941414 9.800159 5.845851 4.050700 5.114877 5.491881 4.916846 0.000000 12.290410 5.754568 7.490475 5.908691 6.003643 5.767793 3.400719 3.882217 4.613479 2.142475 3.380808 5.362813 1.082124 2.149001 6.210874 6.152782 9.202207 6.901087 8.529552 7.278033 8.696414 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8445,.8382,.4035;-2.3094,-.5224,-1.8868;-3.3498,-2.5582,.8983;-.743,.3856,1.7831;-4.8867,-1.1246,.0885;-1.0133,-.0027,-1.7566;-3.3343,1.5128,-.8796;-3.1642,1.1398,.4692;-3.2527,.5459,-2.0441;-3.6321,2.8465,-1.1817;-3.2902,2.1205,1.4637;-2.8303,-.2486,.8951;-3.7706,3.8071,-.1832;-3.5943,3.4419,1.1502;-3.7838,-1.318,.5889;-1.6764,-.5426,1.5359;3.5892,-.5581,-.4673;-.1523,-.8835,-1.3622;2.2394,-1.0636,-.7262;1.1922,-.3481,-1.1779;3.9523,.7939,-.6122;4.5767,-1.4631,-.0416;-.4457,-2.3299,-1.0832;5.2468,1.223,-.3497;5.8785,-1.0494,.2259;6.1984,.2937,.0671;-4.2492,-3.6508,.6072;.4483,-.0856,2.4558;-4.2043,.0262,-2.1741;-3.0298,1.0952,-2.9634;-3.7491,3.1352,-2.2212;-3.1537,1.8306,2.4994;-4.0029,4.8329,-.4463;-3.6912,4.178,1.9402;-1.4467,-1.5512,1.8612;2.1051,-2.1198,-.5126;1.2978,.7086,-1.4015;3.2212,1.527,-.9297;4.3215,-2.5101,.0813;-1.5017,-2.5605,-1.1873;.1259,-2.9581,-1.7726;-.1286,-2.5855,-.0697;5.5128,2.2661,-.4645;6.6268,-1.7602,.5528;-3.7207,-4.5482,.9217;-4.4617,-3.6919,-.462;-5.1783,-3.5417,1.1684;.204,-.3865,3.4769;1.1381,.7556,2.4682;.8895,-.9185,1.9057; 0.2959191 0.0720189 0.0661563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 760 759 759 760 760 MxSgAt= 50 MxSgA2= 50. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 756 RedAO= T EigKep= 1.35D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.80D-07 NBFU= 750 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= 764 764 764 764 764 MxSgAt= 50 MxSgA2= 50. 1 1.38402898e+00 -1.77062841e+00 1.23283242e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012467398 0.003698050 0.008126500 -0.006960504 -0.009231163 -0.015340473 0.011278176 -0.006163121 -0.002559667 -0.000848898 0.006721402 0.007068655 -0.017532540 0.004078826 -0.006289656 0.004040644 0.011800808 0.011095304 -0.000743028 0.001486563 -0.001503632 0.000139579 -0.001064185 -0.000201625 -0.011957963 0.006448747 0.000995772 -0.001259754 0.004481598 -0.001402039 0.000320757 -0.004111739 0.003016321 -0.002402891 0.000219467 -0.000885211 -0.002454947 0.003903273 0.002405717 -0.000957623 -0.001519434 0.004773838 0.008097338 0.003633449 0.010784186 -0.001768492 -0.007275239 -0.007631959 -0.003720744 -0.001407993 -0.002529637 0.013079089 -0.003599387 -0.000365884 0.003784088 -0.002112513 -0.001024897 -0.003609941 0.001457239 0.000402189 -0.004119033 0.002147594 0.003123327 0.002222823 -0.002771652 -0.004086791 -0.001692229 -0.003898144 -0.003901297 -0.001950882 0.002676623 0.004239278 0.004148521 -0.002030433 -0.002936459 -0.005826483 -0.001704534 -0.003925814 -0.003295168 -0.005878440 -0.009593663 0.011837489 -0.004138421 0.003131286 0.000306095 -0.002356424 -0.000628754 0.001737060 0.000319319 -0.000317015 -0.000169239 0.000948024 -0.000566700 0.000985124 -0.000973198 -0.000093270 -0.000725285 0.001016854 0.000881736 -0.000388778 -0.000353406 0.001457880 -0.000069729 0.000757457 0.000028947 0.000160070 -0.000315394 -0.000378113 -0.000555090 0.000181045 0.000226726 -0.000583265 0.000104611 0.000229196 -0.000067224 -0.000575091 -0.000967430 -0.002469567 0.000832460 0.001115321 0.001537812 0.001411330 -0.000864600 0.000606333 -0.000862258 0.001378642 0.000627433 0.000498183 0.000926174 0.001158220 -0.000080222 0.000158836 0.001831230 -0.000699794 0.000104885 -0.000328194 0.002367314 0.000724518 -0.001233366 0.000554424 0.002299356 -0.001847828 -0.001425603 0.000272769 -0.000446377 0.001545857 0.001050645 -0.000380218 0.001257268 -0.002023416 0.017532540 0.004432520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.77938993531 -1667.77939250728 -0.000002571966 -1667.77939250621 0.000000001072 -1667.77939253549 -0.000000029285 -1667.77939253673 -0.000000001240 -1667.77939253720 -0.000000000474 -1667.77939253714 0.000000000067 -1667.77939253711 0.000000000027 -1667.77939253696 0.000000000151 -1667.77939254 9 1.661613675559e+03 -9.266192999621e+03 3.258744491869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT349289.200S 2022-04-30T19:51:44.000 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 44 45 46 47 48 49 50 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 C C C H H H H H H H H H H H H H H H H H H H H H H 0.347004 0.195374 -0.087100 -0.020061 -0.375052 -0.391349 0.759822 -0.075579 -0.374201 -0.383398 -0.136777 0.478725 -0.199796 -0.449393 -0.486338 -0.387911 1.235423 0.011978 0.093088 -0.599885 -0.991106 -0.197625 -0.870168 -0.785552 -0.498860 0.771911 -0.249413 -0.274057 0.219289 0.172915 0.157452 0.156114 0.162137 0.162521 0.201168 0.171444 0.162028 0.174644 0.167016 0.190751 0.197345 0.193002 0.180619 0.182168 0.182114 0.182657 0.177674 0.177775 0.181555 0.187910 -0.00000 -101.55993 -19.17434 -19.17049 -19.17025 -19.11587 -14.36244 -10.30980 -10.24841 -10.24281 -10.22307 -10.22305 -10.21833 -10.21701 -10.19602 -10.19270 -10.18958 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1.91518 1.92052 1.92796 1.93266 1.94229 1.94475 1.95463 1.96003 1.97207 1.97707 1.98148 1.98777 1.99651 2.00644 2.00916 2.02474 2.03952 2.04255 2.05330 2.05788 2.06317 2.06766 2.07643 2.08592 2.08932 2.09917 2.11428 2.12031 2.13091 2.14683 2.14834 2.15346 2.16888 2.18160 2.19402 2.20123 2.21658 2.22675 2.23294 2.24223 2.24474 2.25498 2.26328 2.27089 2.28337 2.29157 2.30156 2.31902 2.32250 2.34761 2.36379 2.36568 2.38244 2.40581 2.41039 2.41276 2.42494 2.43483 2.44142 2.45077 2.46838 2.49545 2.49575 2.50796 2.51831 2.52515 2.53221 2.53563 2.55213 2.55452 2.56774 2.57103 2.58084 2.58576 2.60194 2.61000 2.61959 2.62662 2.63514 2.64008 2.65246 2.65368 2.65977 2.66264 2.67135 2.69255 2.69808 2.70802 2.71266 2.71628 2.71863 2.73230 2.73527 2.74239 2.75270 2.75866 2.75978 2.76707 2.77543 2.77838 2.78511 2.78905 2.79043 2.79823 2.80491 2.81443 2.82216 2.83101 2.83953 2.84506 2.85261 2.86007 2.86444 2.87717 2.88183 2.88720 2.90086 2.91021 2.91945 2.93297 2.93926 2.95090 2.95228 2.97378 2.98385 3.00549 3.00862 3.02137 3.03641 3.04920 3.06539 3.07158 3.07609 3.07924 3.08682 3.11173 3.11589 3.13128 3.13779 3.15148 3.16440 3.19023 3.19374 3.20389 3.21459 3.22996 3.23343 3.23772 3.25417 3.25867 3.28626 3.30781 3.34463 3.35575 3.36353 3.37828 3.40276 3.42012 3.43919 3.44417 3.47188 3.50189 3.55243 3.55676 3.56962 3.59071 3.60272 3.60569 3.61795 3.66233 3.66748 3.76737 3.79442 3.79885 3.80868 3.82097 3.83130 3.84772 3.85309 3.86062 3.88374 3.94663 4.00054 4.01488 4.03366 4.04299 4.04651 4.06582 4.08004 4.09980 4.12436 4.14577 4.14926 4.17403 4.19400 4.30824 4.33206 4.35654 4.40064 4.43873 4.58537 4.79503 4.83301 4.85673 5.05080 5.09710 5.11963 5.18501 5.24977 5.41659 5.43232 5.50538 5.65178 5.76776 5.78712 5.88931 9.77269 23.55592 23.62665 23.78543 23.82139 23.86413 23.87872 23.91710 23.92382 23.93635 23.94412 23.95149 23.97145 23.98436 24.02377 24.02659 24.05529 24.09615 24.09713 24.16847 24.18343 24.21189 24.22547 25.82221 26.11850 26.57331 35.59458 49.92316 49.95278 49.97650 50.04666 215.76362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365202 0.158844 -0.102874 -0.020692 -0.372762 -0.399121 0.776201 -0.122608 -0.319578 -0.420122 -0.136100 0.734197 -0.182403 -0.465135 -0.601433 -0.498467 0.879815 -0.011147 0.234892 -0.618657 -0.829310 -0.263298 -0.887016 -0.635886 -0.515338 0.775361 -0.242359 -0.264500 0.221304 0.175041 0.159714 0.156968 0.164292 0.164728 0.208167 0.170605 0.165761 0.174795 0.168882 0.192565 0.197207 0.196720 0.183955 0.184336 0.184078 0.184446 0.177896 0.182620 0.182746 0.187470 -0.00000 1.53360541e+00 -1.70365156e+00 1.25497965e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8980 -4.3303 3.1898 6.6424 -215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316 -40.9423 30.8400 10.1023 -4.9838 1.1369 -6.7316 -47.8692 -52.6361 36.9072 -46.8015 -57.3517 -4.9914 -41.3622 2.9760 5.7710 4.6311 -19006.4950 -2871.7838 -1542.5737 -138.6515 68.4376 139.7752 -32.7059 53.6140 -24.9801 -2828.1873 -2987.6003 -777.5896 -138.3008 -23.1126 -7.9686 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1667.7793925 2.16E-9 4.341E-6 -24.5348591,14.1812381,10.3536211,-13.5446823,-10.9473806,5.9507637 C01 [X(C22H22Cl1N1O4)] 2.0034709 -1.6469622 -0.3208864 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Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF142 water EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3278,1.7464,2.1885;-2.2532,.6946,-1.9704;-2.5414,-2.8957,-2.0708;-.7359,-1.394,1.2047;-4.4482,-1.7575,-1.695;-1.1309,1.1541,-1.266;-3.7022,.83,.0517;-3.3517,-.4218,.5969;-3.4499,1.2289,-1.3888;-4.3557,1.7641,.8636;-3.6616,-.6864,1.9388;-2.6411,-1.478,-.1776;-4.6721,1.4824,2.1901;-4.3188,.2486,2.7333;-3.3023,-2.0371,-1.3595;-1.4105,-1.916,.1721;3.5331,.767,-.1475;-.0464,.5197,-1.5728;2.3468,.4072,-.9271;1.1221,.955,-.8154;3.5221,1.7233,.8851;4.7478,.1203,-.433;.0652,-.5824,-2.587;4.6752,2.0256,1.5977;5.9123,.4114,.2718;5.861,1.3648,1.2817;-3.1434,-3.4687,-3.2527;.579,-1.9499,1.4412;-4.2403,.8407,-2.0347;-3.439,2.3195,-1.472;-4.6125,2.7326,.4468;-3.386,-1.6484,2.3557;-5.18,2.2247,2.7956;-4.5507,.0147,3.7661;-.9055,-2.6988,-.3832;2.5059,-.389,-1.6481;.9345,1.7534,-.1047;2.6062,2.2396,1.1445;4.7821,-.6233,-1.2218;-.8991,-.8493,-3.0089;.7332,-.2692,-3.3947;.5045,-1.4698,-2.1259;4.6528,2.7629,2.3902;6.8396,-.0962,.0384;-2.3803,-4.1177,-3.6767;-3.4086,-2.6831,-3.9615;-4.0295,-4.0476,-2.9885;.4897,-2.9857,1.7762;1.0258,-1.3404,2.2237;1.1837,-1.8909,.5346; Optimization enoxystrobin CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CONF142/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7662 1.4025 1.4338 1.3499 1.4448 1.3394 1.447 1.2264 1.2934 1.4097 1.5158 1.3996 1.4024 1.4901 1.0921 1.0938 1.3925 1.0852 1.3918 1.0841 1.4651 1.3523 1.3936 1.0842 1.0841 1.0844 1.4645 1.4074 1.4055 1.4589 1.502 1.3463 1.0859 1.0853 1.3888 1.083 1.3919 1.0846 1.0859 1.0939 1.0923 1.3938 1.0827 1.3899 1.0826 1.0878 1.0909 1.0909 1.0923 1.0879 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9995 116.6465 115.7136 113.0236 124.0433 118.971 116.9639 118.859 123.1626 117.9685 115.2365 103.3968 109.4106 110.3707 109.6539 108.4556 121.5849 118.9016 119.5116 121.5898 118.6335 119.7746 118.3289 121.9527 119.7144 119.5181 119.9954 120.483 119.4701 119.9983 120.5316 121.8391 114.4218 123.7384 122.1049 116.2078 121.6761 123.4495 118.6135 117.9352 113.7094 125.6238 120.6615 126.356 114.5142 119.1268 124.3444 114.8984 120.7244 121.1897 120.4164 118.3935 121.5968 119.3793 119.0238 112.1295 109.5041 109.9356 109.0154 108.7552 107.3784 119.1348 120.4453 120.4197 118.7189 120.6219 120.6592 119.1939 119.3821 121.4238 105.2609 110.3162 110.5376 110.2979 110.3421 109.999 109.8886 105.9894 110.3058 110.1332 110.5712 109.8549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 167.7313 -61.6432 177.8363 62.4346 0.1583 -179.5706 179.8113 60.835 -61.0451 -178.9231 -0.1231 -67.6691 173.3558 54.4907 -178.025 1.1358 -178.6821 2.4816 -0.4361 -179.2723 -34.1616 82.4695 -158.1115 147.56 -95.8089 23.6101 -0.3486 179.1525 178.0208 -2.4781 0.8267 -179.6954 179.7237 -0.7984 -62.0915 117.1754 119.0626 -61.6705 0.7606 -179.9174 -178.7375 0.5845 -0.422 179.6494 -179.8941 0.1773 174.1964 -5.5266 -5.0874 175.1896 -2.4937 178.7714 176.7633 -1.9716 -0.3716 179.5566 -179.6903 0.2379 2.7899 -176.5687 -177.7093 2.9321 179.7993 0.0287 0.2953 -179.4753 -179.8086 0.2539 -0.2801 179.7825 177.4347 -0.49 -1.7723 -179.697 -3.7709 117.3725 -124.883 175.3358 -63.5207 54.2237 -177.023 0.7872 2.309 -179.8808 -0.1299 -179.959 179.6452 -0.1839 0.0984 -179.9823 -179.964 -0.0447 -179.9139 -0.0621 -0.0847 179.7671 179.9293 0.0777 0.01 -179.8415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00239 0.00280 0.00315 0.00383 0.00625 0.00780 0.00960 0.01015 0.01212 0.01465 0.01522 0.01719 0.01733 0.01754 0.01781 0.01956 0.02070 0.02099 0.02178 0.02201 0.02223 0.02268 0.02364 0.02482 0.02493 0.02545 0.02660 0.02700 0.02721 0.02841 0.02878 0.02905 0.03101 0.03934 0.04561 0.05353 0.05621 0.05674 0.06151 0.07121 0.08187 0.08299 0.08308 0.08381 0.08814 0.10331 0.10809 0.11122 0.11236 0.11434 0.11793 0.11850 0.11984 0.12072 0.12187 0.12252 0.12502 0.12563 0.12778 0.13602 0.13613 0.14007 0.14333 0.15037 0.15172 0.17173 0.18112 0.18352 0.18424 0.18548 0.18624 0.18782 0.18824 0.18861 0.19138 0.19268 0.19286 0.19374 0.19618 0.19772 0.19988 0.21939 0.22605 0.23170 0.23374 0.23809 0.24327 0.25009 0.25139 0.26352 0.27377 0.27537 0.29172 0.30258 0.31254 0.32740 0.32950 0.33171 0.33317 0.33351 0.33487 0.33717 0.33833 0.33913 0.34121 0.34470 0.34486 0.34544 0.35116 0.35247 0.35524 0.35586 0.35630 0.35666 0.35724 0.35730 0.35760 0.35842 0.36067 0.36119 0.36201 0.36582 0.37843 0.40277 0.40668 0.41126 0.41721 0.43061 0.43309 0.44639 0.45323 0.45701 0.45834 0.46025 0.46054 0.47690 0.49800 0.50168 0.58243 0.58752 0.70156 0.75485 1.14642 Angle between quadratic step and forces= 84.25 degrees. 1 2 0.00201887 0.00000094 0.00000044 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33771 2.65036 2.70950 2.55086 2.73035 2.53101 2.73448 2.31754 2.44408 2.66389 2.86440 2.64478 2.65014 2.81582 2.06375 2.06704 2.63150 2.05076 2.63010 2.04874 2.76870 2.55544 2.63358 2.04878 2.04870 2.04928 2.76742 2.65957 2.65597 2.75694 2.83830 2.54410 2.05202 2.05088 2.62439 2.04653 2.63036 2.04951 2.05199 2.06722 2.06409 2.63389 2.04591 2.62645 2.04574 2.05571 2.06148 2.06154 2.06411 2.05584 2.06231 1.91985 2.03587 2.01958 1.97263 2.16496 2.07644 2.04141 2.07448 2.14959 2.05894 2.01126 1.80461 1.90957 1.92633 1.91382 1.89291 2.12206 2.07523 2.08587 2.12214 2.07055 2.09046 2.06523 2.12848 2.08941 2.08598 2.09431 2.10283 2.08515 2.09437 2.10367 2.12649 1.99704 2.15964 2.13113 2.02821 2.12365 2.15460 2.07020 2.05836 1.98460 2.19255 2.10594 2.20533 1.99865 2.07915 2.17022 2.00536 2.10704 2.11516 2.10166 2.06636 2.12227 2.08356 2.07736 1.95703 1.91121 1.91874 1.90268 1.89814 1.87411 2.07929 2.10217 2.10172 2.07204 2.10525 2.10590 2.08033 2.08361 2.11925 1.83715 1.92538 1.92924 1.92506 1.92583 1.91984 1.91792 1.84986 1.92520 1.92219 1.92983 1.91733 2.92746 -1.07588 3.10383 1.08969 0.00276 -3.13410 3.13830 1.06177 -1.06544 -3.12280 -0.00215 -1.18105 3.02563 0.95104 -3.10712 0.01982 -3.11859 0.04331 -0.00761 -3.12889 -0.59623 1.43936 -2.75957 2.57541 -1.67218 0.41207 -0.00608 3.12680 3.10705 -0.04325 0.01443 -3.13628 3.13677 -0.01393 -1.08370 2.04510 2.07803 -1.07635 0.01327 -3.14015 -3.11956 0.01020 -0.00737 3.13547 -3.13975 0.00309 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-3.08931 0.01376 0.04043 -3.13969 -0.00226 -3.14089 3.13544 -0.00318 0.00169 -3.14131 -3.14096 -0.00078 -3.14007 -0.00106 -0.00145 3.13757 3.14035 0.00134 0.00017 -3.13884 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.007685 0.002019 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.057060e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2678.0969165428 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583539034 PCM SMD-Coulomb. 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5.620068 7.204342 1.087906 7.115042 6.854766 7.178947 4.424461 7.179719 5.942450 3.517256 4.252953 3.873231 4.059485 5.147428 5.597081 5.727116 4.382708 5.479100 6.334360 7.357301 7.728110 7.749377 1.787358 0.000000 7.329079 4.977213 4.655622 2.093065 6.058769 4.227531 5.613295 4.767890 5.907887 6.644708 5.186554 3.912458 6.957822 6.299915 4.871704 2.619531 3.612371 3.430069 2.961444 3.150448 4.318905 4.205229 3.564832 5.353393 5.265809 5.747545 5.962999 1.091328 6.594233 6.566844 7.414906 4.925202 7.908642 6.852592 2.420789 2.961144 3.708334 4.410932 4.199996 4.240297 4.274608 2.778003 6.093854 5.954443 5.949500 6.475535 6.651509 1.794928 1.783540 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8445,.8382,.4035;-2.3094,-.5224,-1.8868;-3.3498,-2.5582,.8983;-.743,.3856,1.7831;-4.8867,-1.1246,.0885;-1.0133,-.0027,-1.7566;-3.3343,1.5128,-.8796;-3.1642,1.1398,.4692;-3.2527,.5459,-2.0441;-3.6321,2.8465,-1.1817;-3.2902,2.1205,1.4637;-2.8303,-.2486,.8951;-3.7706,3.8071,-.1832;-3.5943,3.4419,1.1502;-3.7838,-1.318,.5889;-1.6764,-.5426,1.5359;3.5892,-.5581,-.4673;-.1523,-.8835,-1.3622;2.2394,-1.0636,-.7262;1.1922,-.3481,-1.1779;3.9523,.7939,-.6122;4.5767,-1.4631,-.0416;-.4457,-2.3299,-1.0832;5.2468,1.223,-.3497;5.8785,-1.0494,.2259;6.1984,.2937,.0671;-4.2492,-3.6508,.6072;.4483,-.0856,2.4558;-4.2043,.0262,-2.1741;-3.0298,1.0952,-2.9634;-3.7491,3.1352,-2.2212;-3.1537,1.8306,2.4994;-4.0029,4.8329,-.4463;-3.6912,4.178,1.9402;-1.4467,-1.5512,1.8612;2.1051,-2.1198,-.5126;1.2978,.7086,-1.4015;3.2212,1.527,-.9297;4.3215,-2.5101,.0813;-1.5017,-2.5605,-1.1873;.1259,-2.9581,-1.7726;-.1286,-2.5855,-.0697;5.5128,2.2661,-.4645;6.6268,-1.7602,.5528;-3.7207,-4.5482,.9217;-4.4617,-3.6919,-.462;-5.1783,-3.5417,1.1684;.204,-.3865,3.4769;1.1381,.7556,2.4682;.8895,-.9185,1.9057; 0.2959191 0.0720189 0.0661563 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= 756 RedAO= T EigKep= 1.35D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.80D-07 NBFU= 750 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= 764 764 764 764 764 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77939253705 -1667.77939254 1 1.661613676698e+03 -9.266193001105e+03 3.258744492213e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 15559 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.77D-14 1.00D-09 XBig12= 6.07D+02 1.81D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.77D-14 1.00D-09 XBig12= 9.09D+01 1.15D+00. 150 vectors produced by pass 2 Test12= 6.77D-14 1.00D-09 XBig12= 1.13D+00 1.42D-01. 150 vectors produced by pass 3 Test12= 6.77D-14 1.00D-09 XBig12= 5.91D-03 6.94D-03. 150 vectors produced by pass 4 Test12= 6.77D-14 1.00D-09 XBig12= 1.63D-05 2.76D-04. 136 vectors produced by pass 5 Test12= 6.77D-14 1.00D-09 XBig12= 3.20D-08 1.37D-05. 61 vectors produced by pass 6 Test12= 6.77D-14 1.00D-09 XBig12= 4.94D-11 4.77D-07. 3 vectors produced by pass 7 Test12= 6.77D-14 1.00D-09 XBig12= 5.97D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 950 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 473.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 612.715 -20.846 451.517 100.309 -17.364 356.470 615.134 -25.329 467.739 108.986 -21.193 378.553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT202395.600S 2022-04-30T23:22:43.000 -101.55993 -19.17434 -19.17049 -19.17025 -19.11587 -14.36244 -10.30980 -10.24841 -10.24281 -10.22307 -10.22305 -10.21833 -10.21701 -10.19602 -10.19270 -10.18958 -10.18906 -10.18904 -10.18630 -10.18623 -10.18598 -10.18529 -10.18077 -10.17593 -10.17553 -10.17480 -10.17409 -10.16444 -9.47450 -7.23889 -7.22949 -7.22908 -1.11067 -1.09347 -1.08647 -1.02190 -0.89927 -0.89456 -0.86841 -0.85126 -0.81743 -0.79782 -0.76995 -0.76452 -0.74916 -0.74180 -0.73458 -0.71536 -0.69581 -0.67905 -0.63843 -0.62810 -0.62234 -0.60204 -0.59979 -0.58122 -0.55820 -0.54454 -0.53389 -0.52396 -0.52096 -0.50395 -0.50289 -0.49221 -0.48353 -0.47988 -0.47826 -0.47242 -0.47028 -0.46509 -0.45527 -0.44707 -0.43926 -0.43609 -0.43403 -0.42499 -0.42133 -0.41663 -0.41174 -0.40698 -0.40484 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365202 0.158844 -0.102874 -0.020692 -0.372762 -0.399121 0.776201 -0.122608 -0.319578 -0.420122 -0.136100 0.734197 -0.182403 -0.465135 -0.601433 -0.498467 0.879815 -0.011147 0.234892 -0.618657 -0.829310 -0.263298 -0.887016 -0.635886 -0.515338 0.775361 -0.242359 -0.264500 0.221304 0.175041 0.159714 0.156968 0.164292 0.164728 0.208167 0.170605 0.165761 0.174795 0.168882 0.192565 0.197207 0.196720 0.183955 0.184336 0.184078 0.184446 0.177896 0.182620 0.182746 0.187470 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.365202 0.158844 -0.102874 -0.020692 -0.372762 -0.399121 0.776201 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4049 17.0094 26.0720 35.1103 52.8970 56.7864 65.0893 74.5776 77.5959 95.6213 109.8631 117.8001 124.2522 129.5357 145.1572 151.1017 164.5030 180.7601 182.9173 191.1697 220.3726 245.8752 259.0479 275.6066 284.1937 299.1732 315.7890 333.4883 341.7944 370.1203 372.1271 382.9879 417.6868 427.2090 431.5365 452.2965 482.5228 498.2211 514.3182 517.2955 561.2477 566.0600 609.4113 626.5613 643.3809 654.3239 710.6913 717.0344 724.5474 753.2154 762.5107 779.7608 791.7386 830.7385 831.6229 843.8099 856.9028 865.9962 886.7629 896.5245 919.7893 927.3712 951.0405 967.9893 972.6711 986.9804 987.9460 997.9164 1007.6373 1019.3076 1022.3370 1028.1210 1048.2198 1051.1474 1059.9264 1081.6706 1094.0668 1117.6057 1141.3964 1142.7450 1167.9470 1170.9268 1182.7228 1198.4756 1205.6945 1211.6868 1215.0020 1237.4868 1255.9127 1281.7059 1294.8942 1299.8473 1310.8134 1315.1102 1321.9692 1331.3584 1350.8114 1375.2853 1399.4055 1409.5790 1420.8459 1435.2702 1459.3502 1464.2312 1467.6948 1468.7881 1470.3526 1470.9476 1474.5646 1479.3707 1479.9859 1480.7923 1518.6240 1518.7336 1598.5327 1603.2391 1621.4339 1635.8077 1638.0412 1640.5805 1658.3120 1679.6084 3041.8895 3044.0473 3044.4584 3051.1793 3097.9744 3098.6636 3121.5860 3129.4233 3159.2892 3160.5149 3160.5890 3162.0073 3167.9431 3168.5243 3170.8791 3177.6510 3181.0208 3186.0174 3188.3622 3192.3344 3203.3956 3204.5650 6.2891 6.0360 3.6779 5.0739 7.0123 5.4415 5.1996 3.7796 2.6716 2.7999 2.8436 3.1050 1.6882 2.3651 4.8822 2.1180 2.4381 1.1995 3.9283 3.7600 5.2095 5.1878 5.5329 4.1327 4.5834 3.6749 3.2894 3.6445 3.7172 4.5210 3.5610 6.0086 2.9500 7.1199 8.2857 3.5396 4.8371 2.9060 4.0646 4.2813 2.9615 4.3905 5.4376 5.5407 7.0758 5.7738 4.9490 4.4979 3.7203 1.5416 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2678.0969165428 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583539034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.497640 0.000000 11.708712 3.603231 0.000000 8.709409 4.092164 4.030402 0.000000 12.885491 3.302465 2.252280 4.724666 0.000000 9.156155 1.402512 4.363326 3.571169 4.434652 0.000000 11.272430 2.491306 4.442236 3.882622 3.209797 2.907340 0.000000 11.013099 3.007306 3.727363 2.856106 2.870402 3.299364 1.409669 0.000000 11.367718 1.433808 4.278170 4.579460 3.163643 2.323439 1.515775 2.584012 0.000000 11.758401 3.687255 5.797939 4.815863 4.353940 3.912311 1.399558 2.420156 2.485993 0.000000 11.258321 4.378601 4.713029 3.098329 3.869193 4.479092 2.421199 1.402393 3.845175 2.764460 0.000000 10.741310 2.843372 2.367302 2.355359 2.376251 3.223891 2.550584 1.490065 3.073809 3.812471 2.479323 0.000000 12.002902 4.876676 6.470190 4.973810 5.063750 4.959106 2.437099 2.812112 3.790349 1.392531 2.405781 4.300593 0.000000 11.755181 5.156527 6.010337 4.227464 4.863204 5.193868 2.812327 2.438988 4.325159 2.407009 1.391791 3.777354 1.393633 0.000000 11.828054 2.989230 1.349858 3.684443 1.226389 3.860999 3.220496 2.537490 3.269402 4.527771 3.582185 1.465134 5.182959 4.796650 0.000000 9.686971 3.480767 2.696193 1.339354 3.569258 3.401765 3.578737 2.486302 4.060294 4.763994 3.114647 1.352281 5.124485 4.438827 2.437093 0.000000 4.562475 6.067136 7.349479 4.972180 8.512932 4.811864 7.238306 7.026270 7.107503 8.015547 7.630796 6.569787 8.561675 8.379698 7.486948 5.633789 0.000000 8.368526 2.249156 4.258887 3.442663 4.957455 1.293353 4.012440 4.064337 3.481444 5.104313 5.182197 3.559465 6.040160 6.071923 4.145246 3.292082 3.860794 0.000000 6.025909 4.725602 6.009300 4.158281 7.172705 3.573122 6.142203 5.956728 5.872812 7.068974 6.746091 5.384668 7.754886 7.606084 6.170335 4.552145 1.464458 2.481339 0.000000 6.939878 3.576937 5.461220 3.612543 6.257743 2.306209 4.903147 4.889274 4.615916 5.786132 5.758759 4.526339 6.548622 6.534127 5.368712 3.953652 2.508905 1.458909 1.346280 0.000000 4.022823 6.524329 8.175508 5.286769 9.071897 5.157688 7.326866 7.206547 7.350101 7.877902 7.650021 7.025872 8.301023 8.189624 8.108678 6.171141 1.407384 4.497136 2.529324 3.040117 0.000000 4.021616 7.190847 8.056794 5.920002 9.470297 6.026801 8.493617 8.182770 8.327383 9.341142 8.774705 7.564157 9.872811 9.604439 8.385512 6.514389 1.405480 4.944032 2.468079 3.740198 2.410277 0.000000 8.998656 2.717737 3.523111 3.959515 4.748416 2.488292 4.811553 4.673172 4.131903 6.079249 5.863703 3.732523 7.037570 6.943719 3.868165 3.401297 4.449604 1.501965 2.990062 2.572783 5.415012 5.201985 0.000000 2.731998 7.906048 9.473969 6.413050 10.411056 6.532265 8.602291 8.451184 8.693122 9.064369 8.773438 8.303891 9.381798 9.237867 9.428125 7.389397 2.435942 5.883271 3.796706 4.426487 1.388770 2.785546 6.750221 0.000000 2.731323 8.472521 9.374967 6.951841 10.766300 7.247298 9.626119 9.307119 9.543410 10.373580 9.779795 8.771130 10.810082 10.524279 9.672867 7.684364 2.441891 6.238632 3.761671 4.942050 2.794691 1.391928 6.584002 2.427819 0.000000 1.766241 8.767342 9.999603 7.150912 11.175424 7.444590 9.656778 9.409328 9.687250 10.232989 9.763170 9.082784 10.572889 10.343141 10.124931 8.054125 2.796242 6.615130 4.259751 5.198403 2.399199 2.393395 7.235352 1.393794 1.389855 0.000000 12.901599 4.446295 1.444841 5.474399 2.656558 5.419213 5.450722 4.913875 5.063153 6.767278 5.912807 3.697506 7.514989 7.143605 2.378879 4.140420 8.494671 5.321721 7.111460 6.610849 9.407813 9.116071 4.366774 10.716488 10.463380 11.180455 0.000000 7.731033 5.162716 4.792196 1.447025 5.928399 4.459550 5.290315 4.301009 5.860486 6.203090 4.452781 3.634841 6.317943 5.521868 4.787002 2.359981 4.316527 3.946384 3.780126 3.718270 4.739588 5.017744 4.284897 5.710339 5.948743 6.237990 6.180190 0.000000 12.348235 1.993503 4.104714 5.269628 2.628530 3.218328 2.154685 3.051025 1.092088 3.044051 4.295962 3.373865 4.295055 4.805227 3.101223 4.525247 7.999592 4.231465 6.693646 5.500457 8.340248 9.158139 4.568159 9.699698 10.420183 10.644722 4.610661 6.564701 0.000000 11.386516 2.072366 5.325632 5.316149 4.205913 2.593764 2.146937 3.435481 1.093830 2.569834 4.551707 4.090601 3.953841 4.769392 4.360135 4.975683 7.264609 3.841712 6.117917 4.805845 7.373489 8.540479 4.684397 8.680366 9.701968 9.745973 6.063112 6.546647 1.773540 0.000000 12.106936 3.944972 6.504290 5.712372 4.977484 4.188872 2.145826 3.400336 2.642403 1.085214 3.849571 4.690993 2.146080 3.388869 5.265857 5.651389 8.400446 5.461204 7.465032 6.135020 8.208693 9.757770 6.486502 9.385350 10.779155 10.595366 7.368937 7.061615 3.142570 2.286892 0.000000 11.240065 5.048554 4.675782 2.900441 4.189156 5.104517 3.398714 2.144584 4.722701 3.848593 1.084145 2.646011 3.388734 2.147338 3.736416 2.956773 7.744285 5.593408 6.918552 6.095579 7.826407 8.778635 6.121904 8.891276 9.749036 9.784650 5.901400 4.080242 5.118733 5.513474 4.933689 0.000000 12.531670 5.798423 7.540681 5.947719 6.046376 5.834131 3.414371 3.896229 4.636118 2.150367 3.393154 5.384719 1.084166 2.156517 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2.622261 4.590314 3.991217 4.787081 6.631314 3.961492 6.868334 6.535210 8.050187 7.234072 9.254792 8.903585 4.309693 0.000000 6.792225 3.842328 6.128762 3.796134 6.620345 2.444074 4.730284 4.857498 4.598555 5.378023 5.590378 4.819969 6.064138 6.157517 5.821697 4.363471 2.779875 2.153935 2.117373 1.085279 2.770655 4.161325 3.517644 4.118855 5.169300 5.132622 7.335482 4.028744 5.597897 4.617040 5.659662 6.024294 6.783803 6.934955 4.825456 3.072721 0.000000 4.860817 5.975252 7.950315 4.937205 8.590951 4.577601 6.555650 6.548268 6.641920 6.983697 6.962593 6.565259 7.391933 7.378577 7.711662 5.860726 2.167229 4.168682 2.777854 2.773832 1.082978 3.401006 5.323989 2.128827 3.877456 3.373126 9.218334 4.663684 7.677160 6.587593 7.269036 7.244977 7.959289 7.940048 6.249292 3.836450 2.142770 0.000000 4.870999 7.196772 7.714855 6.077018 9.311815 6.174572 8.701574 8.337135 8.439477 9.672003 9.016105 7.544889 10.269294 9.961362 8.208235 6.477802 2.155750 4.974391 2.660763 4.006510 3.396041 1.084553 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4.659432 6.189657 4.959968 2.469605 8.351080 7.007375 6.834065 4.299668 0.000000 12.768587 5.107418 2.024443 5.826784 3.711403 5.930015 6.334735 5.733004 5.913117 7.688494 6.704489 4.390942 8.428192 7.994388 3.247908 4.538901 8.443003 5.601697 7.097893 6.795991 9.474467 8.904605 4.434621 10.739582 10.240598 11.070797 1.087836 6.296759 5.544583 6.886149 8.301430 6.595423 9.484481 8.785458 3.877585 6.472531 7.630002 9.408742 8.338898 3.649982 4.958234 4.211650 11.559168 10.722860 0.000000 13.142102 4.087520 2.090956 5.957786 2.659796 5.213252 5.341712 5.088763 4.682316 6.629961 6.234125 4.044690 7.535961 7.364976 2.683133 4.654867 8.639295 5.221880 7.202905 6.607584 9.536267 9.318605 4.285919 10.882250 10.694646 11.393075 1.090890 6.754786 4.101420 5.587843 7.086087 6.401448 8.537114 8.264329 4.366914 6.752514 7.308874 9.299553 8.878996 3.250798 4.827279 4.489264 11.618482 11.301147 1.787951 0.000000 13.760927 5.165280 2.093707 5.955966 2.663337 6.198991 5.756889 5.144054 5.544065 6.980105 5.975958 4.053678 7.603496 7.161007 2.687956 4.625265 9.404571 6.223331 8.046864 7.502483 10.263317 10.047097 5.379164 11.562396 11.373311 12.056198 1.090921 6.727626 4.985008 6.571796 7.623212 5.893366 8.609395 7.899376 4.285626 7.608858 8.161479 10.032145 9.617293 4.475397 6.093020 5.286424 12.275870 11.954625 1.788457 1.787224 0.000000 8.326076 5.924961 4.898453 2.088622 6.159664 5.386981 5.925040 4.766688 6.580299 6.846261 4.748415 3.986533 6.839628 5.873527 5.011134 2.707018 5.200554 4.877582 4.718870 4.758706 5.671351 5.714856 4.999354 6.531708 6.573283 6.929813 6.222687 1.092280 7.178991 7.357353 7.778118 4.140706 7.767429 6.194247 2.586868 4.747006 5.118094 5.672990 5.743984 5.421288 5.846051 4.186226 7.124259 7.189561 6.265157 6.943295 6.652340 0.000000 7.017569 5.699482 5.795401 2.035852 6.745053 4.801291 5.637603 4.759547 6.299475 6.359868 4.741409 4.385351 6.358927 5.598998 5.661874 3.236616 4.043611 4.361565 3.837535 3.809820 4.172541 4.800626 4.963959 5.004021 5.545928 5.620068 7.204342 1.087906 7.115042 6.854766 7.178947 4.424461 7.179719 5.942450 3.517256 4.252953 3.873231 4.059485 5.147428 5.597081 5.727116 4.382708 5.479100 6.334360 7.357301 7.728110 7.749377 1.787358 0.000000 7.329079 4.977213 4.655622 2.093065 6.058769 4.227531 5.613295 4.767890 5.907887 6.644708 5.186554 3.912458 6.957822 6.299915 4.871704 2.619531 3.612371 3.430069 2.961444 3.150448 4.318905 4.205229 3.564832 5.353393 5.265809 5.747545 5.962999 1.091328 6.594233 6.566844 7.414906 4.925202 7.908642 6.852592 2.420789 2.961144 3.708334 4.410932 4.199996 4.240297 4.274608 2.778003 6.093854 5.954443 5.949500 6.475535 6.651509 1.794928 1.783540 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8445,.8382,.4035;-2.3094,-.5224,-1.8868;-3.3498,-2.5582,.8983;-.743,.3856,1.7831;-4.8867,-1.1246,.0885;-1.0133,-.0027,-1.7566;-3.3343,1.5128,-.8796;-3.1642,1.1398,.4692;-3.2527,.5459,-2.0441;-3.6321,2.8465,-1.1817;-3.2902,2.1205,1.4637;-2.8303,-.2486,.8951;-3.7706,3.8071,-.1832;-3.5943,3.4419,1.1502;-3.7838,-1.318,.5889;-1.6764,-.5426,1.5359;3.5892,-.5581,-.4673;-.1523,-.8835,-1.3622;2.2394,-1.0636,-.7262;1.1922,-.3481,-1.1779;3.9523,.7939,-.6122;4.5767,-1.4631,-.0416;-.4457,-2.3299,-1.0832;5.2468,1.223,-.3497;5.8785,-1.0494,.2259;6.1984,.2937,.0671;-4.2492,-3.6508,.6072;.4483,-.0856,2.4558;-4.2043,.0262,-2.1741;-3.0298,1.0952,-2.9634;-3.7491,3.1352,-2.2212;-3.1537,1.8306,2.4994;-4.0029,4.8329,-.4463;-3.6912,4.178,1.9402;-1.4467,-1.5512,1.8612;2.1051,-2.1198,-.5126;1.2978,.7086,-1.4015;3.2212,1.527,-.9297;4.3215,-2.5101,.0813;-1.5017,-2.5605,-1.1873;.1259,-2.9581,-1.7726;-.1286,-2.5855,-.0697;5.5128,2.2661,-.4645;6.6268,-1.7602,.5528;-3.7207,-4.5482,.9217;-4.4617,-3.6919,-.462;-5.1783,-3.5417,1.1684;.204,-.3865,3.4769;1.1381,.7556,2.4682;.8895,-.9185,1.9057; 0.2959191 0.0720189 0.0661563 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= 756 RedAO= T EigKep= 1.35D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.80D-07 NBFU= 750 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= 764 764 764 764 764 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77939253706 -1667.77939254 1 1.661613675354e+03 -9.266193000763e+03 3.258744493215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT1565.700S 2022-04-30T23:24:26.000 -101.55993 -19.17434 -19.17049 -19.17025 -19.11587 -14.36244 -10.30980 -10.24841 -10.24281 -10.22307 -10.22305 -10.21833 -10.21701 -10.19602 -10.19270 -10.18958 -10.18906 -10.18904 -10.18630 -10.18623 -10.18598 -10.18529 -10.18077 -10.17593 -10.17553 -10.17480 -10.17409 -10.16444 -9.47450 -7.23889 -7.22949 -7.22908 -1.11067 -1.09347 -1.08647 -1.02190 -0.89927 -0.89456 -0.86841 -0.85126 -0.81743 -0.79782 -0.76995 -0.76452 -0.74916 -0.74180 -0.73458 -0.71536 -0.69581 -0.67905 -0.63843 -0.62810 -0.62234 -0.60204 -0.59979 -0.58122 -0.55820 -0.54454 -0.53389 -0.52396 -0.52096 -0.50395 -0.50289 -0.49221 -0.48353 -0.47988 -0.47826 -0.47242 -0.47028 -0.46509 -0.45527 -0.44707 -0.43926 -0.43609 -0.43403 -0.42499 -0.42133 -0.41663 -0.41174 -0.40698 -0.40484 -0.40330 -0.38448 -0.37924 -0.37502 -0.36929 -0.36499 -0.36287 -0.35936 -0.35599 -0.35575 -0.35246 -0.34553 -0.34145 -0.32281 -0.31432 -0.31075 -0.29582 -0.28780 -0.27356 -0.27196 -0.26559 -0.25319 -0.23559 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0.31453 0.31567 0.31820 0.32331 0.32508 0.32925 0.33735 0.34002 0.34050 0.34585 0.34769 0.35017 0.35193 0.35574 0.36129 0.36368 0.36906 0.37149 0.37567 0.37928 0.38500 0.38522 0.39404 0.39715 0.40210 0.40554 0.41730 0.42182 0.42604 0.43159 0.43789 0.44856 0.45087 0.45261 0.45669 0.45941 0.46256 0.46497 0.47729 0.47986 0.48569 0.49158 0.49275 0.50676 0.51147 0.51484 0.51691 0.52339 0.52521 0.53389 0.53591 0.54475 0.54862 0.55274 0.55485 0.55941 0.56384 0.56661 0.56778 0.57272 0.57735 0.57862 0.58465 0.58776 0.59074 0.59662 0.60281 0.60529 0.61055 0.61444 0.61956 0.62835 0.63449 0.63649 0.64176 0.64968 0.65380 0.65803 0.66394 0.66700 0.67378 0.67518 0.67739 0.68053 0.68504 0.68690 0.69053 0.69218 0.69578 0.70032 0.70641 0.71004 0.71372 0.71922 0.72385 0.72552 0.72870 0.73551 0.73916 0.74154 0.74655 0.74753 0.75480 0.75695 0.76758 0.76932 0.77137 0.77435 0.78483 0.78561 0.78926 0.79602 0.79778 0.80967 0.81414 0.81780 0.82288 0.82533 0.83683 0.84073 0.84316 0.84476 0.84734 0.85415 0.86171 0.86266 0.86596 0.87047 0.87564 0.89068 0.89420 0.89614 0.90593 0.91576 0.92232 0.92662 0.93269 0.93795 0.94526 0.95633 0.95914 0.96568 0.97408 0.97776 0.98590 0.99119 0.99358 0.99666 1.00715 1.01043 1.01977 1.02607 1.02936 1.03760 1.03859 1.05228 1.06392 1.06658 1.07109 1.07353 1.07426 1.08043 1.08225 1.08793 1.09224 1.10173 1.10898 1.11999 1.12449 1.12806 1.13290 1.15148 1.15730 1.16382 1.16800 1.18156 1.19121 1.19566 1.20735 1.21929 1.22537 1.23739 1.24120 1.24691 1.24986 1.27284 1.28501 1.29358 1.30450 1.31555 1.32464 1.33300 1.34083 1.34662 1.36708 1.38113 1.38392 1.40369 1.40940 1.42219 1.43651 1.44359 1.44901 1.45969 1.46374 1.46908 1.47416 1.47772 1.48775 1.49997 1.50256 1.51275 1.52028 1.52353 1.52830 1.53718 1.53997 1.54567 1.55389 1.55611 1.55952 1.56626 1.57244 1.57766 1.58034 1.58208 1.59040 1.59107 1.59937 1.60920 1.61816 1.62488 1.63296 1.63965 1.64104 1.65114 1.66092 1.67249 1.68107 1.68911 1.69639 1.70345 1.71078 1.71536 1.71902 1.72342 1.72956 1.73477 1.73891 1.74154 1.74519 1.75531 1.75982 1.76193 1.77318 1.78128 1.78645 1.78817 1.79439 1.80487 1.81591 1.82528 1.83330 1.84265 1.85006 1.85821 1.86314 1.86776 1.88439 1.89333 1.89479 1.90203 1.90569 1.90895 1.91518 1.92052 1.92796 1.93266 1.94229 1.94475 1.95463 1.96003 1.97207 1.97707 1.98148 1.98777 1.99651 2.00644 2.00916 2.02474 2.03952 2.04255 2.05330 2.05788 2.06317 2.06766 2.07643 2.08592 2.08932 2.09917 2.11428 2.12031 2.13091 2.14683 2.14834 2.15346 2.16888 2.18160 2.19402 2.20123 2.21658 2.22675 2.23294 2.24223 2.24474 2.25498 2.26328 2.27089 2.28337 2.29157 2.30156 2.31902 2.32250 2.34761 2.36379 2.36568 2.38244 2.40581 2.41039 2.41276 2.42494 2.43483 2.44142 2.45077 2.46838 2.49545 2.49575 2.50796 2.51831 2.52515 2.53221 2.53563 2.55213 2.55452 2.56774 2.57103 2.58084 2.58576 2.60194 2.61000 2.61959 2.62662 2.63514 2.64008 2.65246 2.65368 2.65977 2.66264 2.67135 2.69255 2.69808 2.70802 2.71266 2.71628 2.71863 2.73230 2.73527 2.74239 2.75270 2.75866 2.75978 2.76707 2.77543 2.77838 2.78511 2.78905 2.79043 2.79823 2.80491 2.81443 2.82216 2.83101 2.83953 2.84506 2.85261 2.86007 2.86444 2.87717 2.88183 2.88720 2.90086 2.91021 2.91945 2.93297 2.93926 2.95090 2.95228 2.97378 2.98385 3.00549 3.00862 3.02137 3.03641 3.04920 3.06539 3.07158 3.07609 3.07924 3.08682 3.11173 3.11589 3.13128 3.13779 3.15148 3.16440 3.19023 3.19374 3.20389 3.21459 3.22996 3.23343 3.23772 3.25417 3.25867 3.28626 3.30781 3.34463 3.35575 3.36353 3.37828 3.40276 3.42012 3.43919 3.44417 3.47188 3.50189 3.55243 3.55676 3.56962 3.59071 3.60272 3.60569 3.61795 3.66233 3.66748 3.76737 3.79442 3.79885 3.80868 3.82097 3.83130 3.84772 3.85309 3.86062 3.88374 3.94663 4.00054 4.01488 4.03366 4.04299 4.04651 4.06582 4.08004 4.09980 4.12436 4.14577 4.14926 4.17403 4.19400 4.30824 4.33206 4.35654 4.40064 4.43873 4.58537 4.79503 4.83301 4.85673 5.05080 5.09710 5.11963 5.18501 5.24977 5.41659 5.43232 5.50538 5.65178 5.76776 5.78712 5.88931 9.77269 23.55592 23.62665 23.78543 23.82139 23.86413 23.87872 23.91710 23.92382 23.93635 23.94412 23.95149 23.97145 23.98436 24.02377 24.02659 24.05529 24.09615 24.09713 24.16847 24.18343 24.21189 24.22547 25.82221 26.11850 26.57331 35.59458 49.92316 49.95278 49.97650 50.04666 215.76362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365202 0.158844 -0.102874 -0.020692 -0.372762 -0.399121 0.776201 -0.122608 -0.319578 -0.420122 -0.136100 0.734197 -0.182402 -0.465135 -0.601433 -0.498467 0.879815 -0.011147 0.234892 -0.618657 -0.829310 -0.263298 -0.887016 -0.635886 -0.515338 0.775361 -0.242359 -0.264500 0.221304 0.175041 0.159714 0.156968 0.164292 0.164728 0.208167 0.170605 0.165761 0.174795 0.168882 0.192565 0.197207 0.196720 0.183955 0.184336 0.184078 0.184446 0.177896 0.182620 0.182746 0.187470 -0.00000 3.8980 -4.3302 3.1898 6.6423 -215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316 -40.9423 30.8400 10.1023 -4.9838 1.1369 -6.7316 -47.8692 -52.6360 36.9072 -46.8015 -57.3516 -4.9913 -41.3622 2.9760 5.7710 4.6310 -19006.4947 -2871.7838 -1542.5736 -138.6516 68.4375 139.7752 -32.7059 53.6140 -24.9801 -2828.1872 -2987.6003 -777.5896 -138.3008 -23.1126 -7.9686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-04-30T00:00:00.000 0 Wavefunction enoxystrobin CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7793925 RMSD=4.523e-09 Dipole=2.0034703,-1.6469618,-0.3208859 Quadrupole=-24.5348582,14.1812372,10.353621,-13.5446842,-10.9473825,5.9507642 PG=C01 [X(C22H22Cl1N1O4)] 0 7.3278480873 1.7464442007 2.188513752 0 -2.2532466646 0.694553601 -1.9704032318 0 -2.541432145 -2.8957321572 -2.0707643629 0 -0.7358817304 -1.3939746679 1.2047288016 0 -4.4482498011 -1.7574679198 -1.6950413628 0 -1.130928142 1.1541313911 -1.2659679879 0 -3.702192845 0.8300354605 0.0516759793 0 -3.3517459602 -0.4218060717 0.5968778662 0 -3.4499160524 1.2288609803 -1.3887647956 0 -4.3556614049 1.7640917401 0.8636374611 0 -3.6616442781 -0.6863496097 1.9387739417 0 -2.6411219674 -1.4780064004 -0.1775570549 0 -4.6721489956 1.4824003498 2.1901468609 0 -4.3187761053 0.2485572514 2.733259814 0 -3.3022804953 -2.0370746011 -1.35947501 0 -1.4104538142 -1.9160143055 0.1721121355 0 3.533098668 0.7670323539 -0.1474670749 0 -0.0464368597 0.519690927 -1.5727658827 0 2.3467683862 0.4071612286 -0.9270504481 0 1.1220570237 0.954966764 -0.8154205021 0 3.5221053117 1.7232846652 0.8850985059 0 4.7478281028 0.1203075718 -0.433044641 0 0.0651879675 -0.5824426832 -2.5870339572 0 4.6751520024 2.0256042342 1.5976765762 0 5.9123001004 0.4113864297 0.271753662 0 5.8609845429 1.3648229782 1.2817154883 0 -3.1433858233 -3.4687396342 -3.2526609452 0 0.5789902751 -1.9499380463 1.4411554063 0 -4.2403440666 0.8407198307 -2.034695324 0 -3.4389914889 2.3194627405 -1.4720261917 0 -4.61250345 2.7325985268 0.4468436099 0 -3.3859823991 -1.6483946188 2.35572669 0 -5.1799691535 2.2246709145 2.7955956835 0 -4.5507169758 0.0147076699 3.7661444084 0 -0.9055441474 -2.6987691522 -0.383181078 0 2.5059441515 -0.3889853507 -1.6481318777 0 0.9344565053 1.7534066739 -0.104695901 0 2.6061644818 2.2396316464 1.1444794427 0 4.7821146576 -0.6233148906 -1.2217812967 0 -0.8991253914 -0.8492923208 -3.0089262431 0 0.7332247391 -0.2692491769 -3.3946897381 0 0.5044734167 -1.4698303321 -2.1259262524 0 4.6528302724 2.7628794958 2.3901776912 0 6.8395654019 -0.0962073129 0.0383786598 0 -2.3802545821 -4.1177273824 -3.6767277132 0 -3.4085993066 -2.683092528 -3.9615053154 0 -4.0295190471 -4.0476359302 -2.9885469478 0 0.4897207789 -2.9857348333 1.7761637976 0 1.0257752615 -1.3404491618 2.2237442213 0 1.1837491822 -1.8908825928 0.5346371842 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3278,1.7464,2.1885;-2.2532,.6946,-1.9704;-2.5414,-2.8957,-2.0708;-.7359,-1.394,1.2047;-4.4482,-1.7575,-1.695;-1.1309,1.1541,-1.266;-3.7022,.83,.0517;-3.3517,-.4218,.5969;-3.4499,1.2289,-1.3888;-4.3557,1.7641,.8636;-3.6616,-.6864,1.9388;-2.6411,-1.478,-.1776;-4.6721,1.4824,2.1901;-4.3188,.2486,2.7333;-3.3023,-2.0371,-1.3595;-1.4105,-1.916,.1721;3.5331,.767,-.1475;-.0464,.5197,-1.5728;2.3468,.4072,-.9271;1.1221,.955,-.8154;3.5221,1.7233,.8851;4.7478,.1203,-.433;.0652,-.5824,-2.587;4.6752,2.0256,1.5977;5.9123,.4114,.2718;5.861,1.3648,1.2817;-3.1434,-3.4687,-3.2527;.579,-1.9499,1.4412;-4.2403,.8407,-2.0347;-3.439,2.3195,-1.472;-4.6125,2.7326,.4468;-3.386,-1.6484,2.3557;-5.18,2.2247,2.7956;-4.5507,.0147,3.7661;-.9055,-2.6988,-.3832;2.5059,-.389,-1.6481;.9345,1.7534,-.1047;2.6062,2.2396,1.1445;4.7821,-.6233,-1.2218;-.8991,-.8493,-3.0089;.7332,-.2692,-3.3947;.5045,-1.4698,-2.1259;4.6528,2.7629,2.3902;6.8396,-.0962,.0384;-2.3803,-4.1177,-3.6767;-3.4086,-2.6831,-3.9615;-4.0295,-4.0476,-2.9885;.4897,-2.9857,1.7762;1.0258,-1.3404,2.2237;1.1837,-1.8909,.5346; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 784 A 756 A 756 1201 784 105 105 2678.0969165428 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583539034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.497640 0.000000 11.708712 3.603231 0.000000 8.709409 4.092164 4.030402 0.000000 12.885491 3.302465 2.252280 4.724666 0.000000 9.156155 1.402512 4.363326 3.571169 4.434652 0.000000 11.272430 2.491306 4.442236 3.882622 3.209797 2.907340 0.000000 11.013099 3.007306 3.727363 2.856106 2.870402 3.299364 1.409669 0.000000 11.367718 1.433808 4.278170 4.579460 3.163643 2.323439 1.515775 2.584012 0.000000 11.758401 3.687255 5.797939 4.815863 4.353940 3.912311 1.399558 2.420156 2.485993 0.000000 11.258321 4.378601 4.713029 3.098329 3.869193 4.479092 2.421199 1.402393 3.845175 2.764460 0.000000 10.741310 2.843372 2.367302 2.355359 2.376251 3.223891 2.550584 1.490065 3.073809 3.812471 2.479323 0.000000 12.002902 4.876676 6.470190 4.973810 5.063750 4.959106 2.437099 2.812112 3.790349 1.392531 2.405781 4.300593 0.000000 11.755181 5.156527 6.010337 4.227464 4.863204 5.193868 2.812327 2.438988 4.325159 2.407009 1.391791 3.777354 1.393633 0.000000 11.828054 2.989230 1.349858 3.684443 1.226389 3.860999 3.220496 2.537490 3.269402 4.527771 3.582185 1.465134 5.182959 4.796650 0.000000 9.686971 3.480767 2.696193 1.339354 3.569258 3.401765 3.578737 2.486302 4.060294 4.763994 3.114647 1.352281 5.124485 4.438827 2.437093 0.000000 4.562475 6.067136 7.349479 4.972180 8.512932 4.811864 7.238306 7.026270 7.107503 8.015547 7.630796 6.569787 8.561675 8.379698 7.486948 5.633789 0.000000 8.368526 2.249156 4.258887 3.442663 4.957455 1.293353 4.012440 4.064337 3.481444 5.104313 5.182197 3.559465 6.040160 6.071923 4.145246 3.292082 3.860794 0.000000 6.025909 4.725602 6.009300 4.158281 7.172705 3.573122 6.142203 5.956728 5.872812 7.068974 6.746091 5.384668 7.754886 7.606084 6.170335 4.552145 1.464458 2.481339 0.000000 6.939878 3.576937 5.461220 3.612543 6.257743 2.306209 4.903147 4.889274 4.615916 5.786132 5.758759 4.526339 6.548622 6.534127 5.368712 3.953652 2.508905 1.458909 1.346280 0.000000 4.022823 6.524329 8.175508 5.286769 9.071897 5.157688 7.326866 7.206547 7.350101 7.877902 7.650021 7.025872 8.301023 8.189624 8.108678 6.171141 1.407384 4.497136 2.529324 3.040117 0.000000 4.021616 7.190847 8.056794 5.920002 9.470297 6.026801 8.493617 8.182770 8.327383 9.341142 8.774705 7.564157 9.872811 9.604439 8.385512 6.514389 1.405480 4.944032 2.468079 3.740198 2.410277 0.000000 8.998656 2.717737 3.523111 3.959515 4.748416 2.488292 4.811553 4.673172 4.131903 6.079249 5.863703 3.732523 7.037570 6.943719 3.868165 3.401297 4.449604 1.501965 2.990062 2.572783 5.415012 5.201985 0.000000 2.731998 7.906048 9.473969 6.413050 10.411056 6.532265 8.602291 8.451184 8.693122 9.064369 8.773438 8.303891 9.381798 9.237867 9.428125 7.389397 2.435942 5.883271 3.796706 4.426487 1.388770 2.785546 6.750221 0.000000 2.731323 8.472521 9.374967 6.951841 10.766300 7.247298 9.626119 9.307119 9.543410 10.373580 9.779795 8.771130 10.810082 10.524279 9.672867 7.684364 2.441891 6.238632 3.761671 4.942050 2.794691 1.391928 6.584002 2.427819 0.000000 1.766241 8.767342 9.999603 7.150912 11.175424 7.444590 9.656778 9.409328 9.687250 10.232989 9.763170 9.082784 10.572889 10.343141 10.124931 8.054125 2.796242 6.615130 4.259751 5.198403 2.399199 2.393395 7.235352 1.393794 1.389855 0.000000 12.901599 4.446295 1.444841 5.474399 2.656558 5.419213 5.450722 4.913875 5.063153 6.767278 5.912807 3.697506 7.514989 7.143605 2.378879 4.140420 8.494671 5.321721 7.111460 6.610849 9.407813 9.116071 4.366774 10.716488 10.463380 11.180455 0.000000 7.731033 5.162716 4.792196 1.447025 5.928399 4.459550 5.290315 4.301009 5.860486 6.203090 4.452781 3.634841 6.317943 5.521868 4.787002 2.359981 4.316527 3.946384 3.780126 3.718270 4.739588 5.017744 4.284897 5.710339 5.948743 6.237990 6.180190 0.000000 12.348235 1.993503 4.104714 5.269628 2.628530 3.218328 2.154685 3.051025 1.092088 3.044051 4.295962 3.373865 4.295055 4.805227 3.101223 4.525247 7.999592 4.231465 6.693646 5.500457 8.340248 9.158139 4.568159 9.699698 10.420183 10.644722 4.610661 6.564701 0.000000 11.386516 2.072366 5.325632 5.316149 4.205913 2.593764 2.146937 3.435481 1.093830 2.569834 4.551707 4.090601 3.953841 4.769392 4.360135 4.975683 7.264609 3.841712 6.117917 4.805845 7.373489 8.540479 4.684397 8.680366 9.701968 9.745973 6.063112 6.546647 1.773540 0.000000 12.106936 3.944972 6.504290 5.712372 4.977484 4.188872 2.145826 3.400336 2.642403 1.085214 3.849571 4.690993 2.146080 3.388869 5.265857 5.651389 8.400446 5.461204 7.465032 6.135020 8.208693 9.757770 6.486502 9.385350 10.779155 10.595366 7.368937 7.061615 3.142570 2.286892 0.000000 11.240065 5.048554 4.675782 2.900441 4.189156 5.104517 3.398714 2.144584 4.722701 3.848593 1.084145 2.646011 3.388734 2.147338 3.736416 2.956773 7.744285 5.593408 6.918552 6.095579 7.826407 8.778635 6.121904 8.891276 9.749036 9.784650 5.901400 4.080242 5.118733 5.513474 4.933689 0.000000 12.531670 5.798423 7.540681 5.947719 6.046376 5.834131 3.414371 3.896229 4.636118 2.150367 3.393154 5.384719 1.084166 2.156517 6.241218 6.183622 9.311492 6.952891 8.591462 7.373406 8.923424 10.649583 8.022734 9.929655 11.519384 11.177380 8.552427 7.240682 5.111744 4.610053 2.469138 4.290980 0.000000 12.107359 6.216795 6.824763 4.806059 5.742443 6.189943 3.896412 3.416479 5.409161 3.394545 2.149701 4.628988 2.156997 1.084128 5.660422 5.148399 9.012792 7.003393 8.351970 7.352223 8.740144 10.203298 7.875661 9.688272 11.038245 10.788824 7.961069 5.964839 5.867569 5.829774 4.290513 2.472204 2.494366 0.000000 9.703725 3.981233 2.358572 2.062215 3.893300 3.959161 4.523583 3.482668 4.786576 5.777109 4.127638 2.131847 6.188013 5.481705 2.671205 1.084430 5.636390 3.537183 4.529915 4.200927 6.384918 6.317460 3.205952 7.575465 7.522301 8.066633 3.719503 2.468359 5.135793 5.725958 6.627989 3.841546 7.253661 6.153628 0.000000 6.521554 4.891606 5.651407 4.433763 7.087719 3.969143 6.551055 6.273251 6.177133 7.617503 7.140971 5.462678 8.352215 8.135101 6.044418 4.580751 2.154859 2.710354 1.085884 2.101133 3.451308 2.600358 2.622261 4.590314 3.991217 4.787081 6.631314 3.961492 6.868334 6.535210 8.050187 7.234072 9.254792 8.903585 4.309693 0.000000 6.792225 3.842328 6.128762 3.796134 6.620345 2.444074 4.730284 4.857498 4.598555 5.378023 5.590378 4.819969 6.064138 6.157517 5.821697 4.363471 2.779875 2.153935 2.117373 1.085279 2.770655 4.161325 3.517644 4.118855 5.169300 5.132622 7.335482 4.028744 5.597897 4.617040 5.659662 6.024294 6.783803 6.934955 4.825456 3.072721 0.000000 4.860817 5.975252 7.950315 4.937205 8.590951 4.577601 6.555650 6.548268 6.641920 6.983697 6.962593 6.565259 7.391933 7.378577 7.711662 5.860726 2.167229 4.168682 2.777854 2.773832 1.082978 3.401006 5.323989 2.128827 3.877456 3.373126 9.218334 4.663684 7.677160 6.587593 7.269036 7.244977 7.959289 7.940048 6.249292 3.836450 2.142770 0.000000 4.870999 7.196772 7.714855 6.077018 9.311815 6.174572 8.701574 8.337135 8.439477 9.672003 9.016105 7.544889 10.269294 9.961362 8.208235 6.477802 2.155750 4.974391 2.660763 4.006510 3.396041 1.084553 4.910701 3.870085 2.139760 3.374040 8.662244 5.149506 9.176546 8.735511 10.114609 8.975921 11.112761 10.601331 6.112301 2.327582 4.658450 4.304696 0.000000 10.071461 2.301225 2.786617 4.251849 3.891961 2.665585 4.477121 4.381771 3.667448 5.811555 5.669021 3.383265 6.833949 6.772886 3.147486 3.393871 5.517705 2.159572 4.055701 3.485971 6.428753 6.281988 1.085865 7.781927 7.664704 8.307286 3.457979 4.816583 3.868980 4.342118 6.209788 5.966785 7.840111 7.744818 3.211720 3.695692 4.309364 6.251343 5.959987 0.000000 8.872668 3.446233 4.401655 4.957614 5.652546 3.167418 5.723530 5.713394 4.875114 6.940071 6.923488 4.816353 7.967229 7.958807 4.853103 4.475407 4.411080 2.133004 3.024946 2.881410 5.483123 5.004012 1.093925 6.762312 6.381919 7.129718 5.028421 5.121904 5.274277 5.273088 7.235004 7.206747 8.916565 8.903832 4.202061 2.491452 3.867259 5.514204 4.608731 1.774776 0.000000 8.690067 3.509098 3.363596 3.554926 4.979745 3.209243 5.265679 4.835540 4.843918 6.558708 5.873003 3.700132 7.358096 7.058915 3.924358 3.024402 4.253284 2.137214 2.890407 2.824620 5.326195 4.837401 1.092268 6.593773 6.207450 6.952661 4.309530 3.600018 5.278282 5.507925 7.103732 5.937402 8.377566 7.904132 2.556482 2.324306 3.828775 5.373339 4.453345 1.770550 1.761671 0.000000 2.868716 8.425351 10.182205 6.908179 10.952270 7.029035 8.888807 8.799511 9.071280 9.191345 9.012848 8.819303 9.414610 9.323585 10.019144 7.973411 3.417140 6.543694 4.676680 5.100075 2.150479 3.868177 7.550515 1.082650 3.406392 2.154736 11.465413 6.301386 10.117448 8.977239 9.466989 9.169680 9.855860 9.703145 8.271436 5.554396 4.590178 2.452426 4.952704 8.545310 7.617204 7.451167 0.000000 2.873476 9.345573 10.014437 7.773800 11.540334 8.172725 10.582380 10.211795 10.472152 11.378702 10.688086 9.583289 11.817008 11.484330 10.420077 8.449402 3.422345 7.098742 4.622841 5.875699 3.877245 2.155106 7.281580 3.408545 1.082560 2.153629 11.039213 6.678241 11.311050 10.666092 11.803341 10.599114 12.548224 11.985286 8.181550 4.659432 6.189657 4.959968 2.469605 8.351080 7.007375 6.834065 4.299668 0.000000 12.768587 5.107418 2.024443 5.826784 3.711403 5.930015 6.334735 5.733004 5.913117 7.688494 6.704489 4.390942 8.428192 7.994388 3.247908 4.538901 8.443003 5.601697 7.097893 6.795991 9.474467 8.904605 4.434621 10.739582 10.240598 11.070797 1.087836 6.296759 5.544583 6.886149 8.301430 6.595423 9.484481 8.785458 3.877585 6.472531 7.630002 9.408742 8.338898 3.649982 4.958234 4.211650 11.559168 10.722860 0.000000 13.142102 4.087520 2.090956 5.957786 2.659796 5.213252 5.341712 5.088763 4.682316 6.629961 6.234125 4.044690 7.535961 7.364976 2.683133 4.654867 8.639295 5.221880 7.202905 6.607584 9.536267 9.318605 4.285919 10.882250 10.694646 11.393075 1.090890 6.754786 4.101420 5.587843 7.086087 6.401448 8.537114 8.264329 4.366914 6.752514 7.308874 9.299553 8.878996 3.250798 4.827279 4.489264 11.618482 11.301147 1.787951 0.000000 13.760927 5.165280 2.093707 5.955966 2.663337 6.198991 5.756889 5.144054 5.544065 6.980105 5.975958 4.053678 7.603496 7.161007 2.687956 4.625265 9.404571 6.223331 8.046864 7.502483 10.263317 10.047097 5.379164 11.562396 11.373311 12.056198 1.090921 6.727626 4.985008 6.571796 7.623212 5.893366 8.609395 7.899376 4.285626 7.608858 8.161479 10.032145 9.617293 4.475397 6.093020 5.286424 12.275870 11.954625 1.788457 1.787224 0.000000 8.326076 5.924961 4.898453 2.088622 6.159664 5.386981 5.925040 4.766688 6.580299 6.846261 4.748415 3.986533 6.839628 5.873527 5.011134 2.707018 5.200554 4.877582 4.718870 4.758706 5.671351 5.714856 4.999354 6.531708 6.573283 6.929813 6.222687 1.092280 7.178991 7.357353 7.778118 4.140706 7.767429 6.194247 2.586868 4.747006 5.118094 5.672990 5.743984 5.421288 5.846051 4.186226 7.124259 7.189561 6.265157 6.943295 6.652340 0.000000 7.017569 5.699482 5.795401 2.035852 6.745053 4.801291 5.637603 4.759547 6.299475 6.359868 4.741409 4.385351 6.358927 5.598998 5.661874 3.236616 4.043611 4.361565 3.837535 3.809820 4.172541 4.800626 4.963959 5.004021 5.545928 5.620068 7.204342 1.087906 7.115042 6.854766 7.178947 4.424461 7.179719 5.942450 3.517256 4.252953 3.873231 4.059485 5.147428 5.597081 5.727116 4.382708 5.479100 6.334360 7.357301 7.728110 7.749377 1.787358 0.000000 7.329079 4.977213 4.655622 2.093065 6.058769 4.227531 5.613295 4.767890 5.907887 6.644708 5.186554 3.912458 6.957822 6.299915 4.871704 2.619531 3.612371 3.430069 2.961444 3.150448 4.318905 4.205229 3.564832 5.353393 5.265809 5.747545 5.962999 1.091328 6.594233 6.566844 7.414906 4.925202 7.908642 6.852592 2.420789 2.961144 3.708334 4.410932 4.199996 4.240297 4.274608 2.778003 6.093854 5.954443 5.949500 6.475535 6.651509 1.794928 1.783540 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8445,.8382,.4035;-2.3094,-.5224,-1.8868;-3.3498,-2.5582,.8983;-.743,.3856,1.7831;-4.8867,-1.1246,.0885;-1.0133,-.0027,-1.7566;-3.3343,1.5128,-.8796;-3.1642,1.1398,.4692;-3.2527,.5459,-2.0441;-3.6321,2.8465,-1.1817;-3.2902,2.1205,1.4637;-2.8303,-.2486,.8951;-3.7706,3.8071,-.1832;-3.5943,3.4419,1.1502;-3.7838,-1.318,.5889;-1.6764,-.5426,1.5359;3.5892,-.5581,-.4673;-.1523,-.8835,-1.3622;2.2394,-1.0636,-.7262;1.1922,-.3481,-1.1779;3.9523,.7939,-.6122;4.5767,-1.4631,-.0416;-.4457,-2.3299,-1.0832;5.2468,1.223,-.3497;5.8785,-1.0494,.2259;6.1984,.2937,.0671;-4.2492,-3.6508,.6072;.4483,-.0856,2.4558;-4.2043,.0262,-2.1741;-3.0298,1.0952,-2.9634;-3.7491,3.1352,-2.2212;-3.1537,1.8306,2.4994;-4.0029,4.8329,-.4463;-3.6912,4.178,1.9402;-1.4467,-1.5512,1.8612;2.1051,-2.1198,-.5126;1.2978,.7086,-1.4015;3.2212,1.527,-.9297;4.3215,-2.5101,.0813;-1.5017,-2.5605,-1.1873;.1259,-2.9581,-1.7726;-.1286,-2.5855,-.0697;5.5128,2.2661,-.4645;6.6268,-1.7602,.5528;-3.7207,-4.5482,.9217;-4.4617,-3.6919,-.462;-5.1783,-3.5417,1.1684;.204,-.3865,3.4769;1.1381,.7556,2.4682;.8895,-.9185,1.9057; 0.2959191 0.0720189 0.0661563 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= 756 RedAO= T EigKep= 1.35D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.80D-07 NBFU= 750 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= 764 764 764 764 764 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77939253707 -1667.77939254 1 1.661613675354e+03 -9.266193000763e+03 3.258744493215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7791 328.08 0.7056 0.000 104 106 -0.23065 105 106 0.65468 105 107 -0.10299 -1667.64051421 2 Singlet-A 3.9728 312.08 0.2454 0.000 104 106 0.66080 105 106 0.21336 105 107 -0.10837 3 Singlet-A 4.1613 297.95 0.1210 0.000 105 106 0.13085 105 107 0.68416 4 Singlet-A 4.4490 278.68 0.0111 0.000 99 106 0.13591 103 106 0.66302 105 108 0.13976 5 Singlet-A 4.4738 277.13 0.0373 0.000 101 106 -0.37324 103 106 -0.16490 105 108 0.55248 6 Singlet-A 4.6440 266.98 0.2295 0.000 102 107 -0.11545 104 107 0.67232 7 Singlet-A 4.8024 258.17 0.0091 0.000 99 106 0.14260 102 106 0.62397 103 106 -0.10610 103 107 0.17946 105 110 0.11724 8 Singlet-A 4.8485 255.72 0.0035 0.000 102 106 -0.20611 103 107 0.53087 103 109 0.10162 104 110 -0.27299 105 109 -0.19035 105 110 0.19457 9 Singlet-A 4.8933 253.38 0.0227 0.000 103 107 0.19324 104 109 -0.17463 105 109 0.61533 10 Singlet-A 4.9313 251.42 0.0003 0.000 99 106 -0.16816 100 106 0.27479 103 107 -0.21312 105 110 0.56123 105 111 -0.10626 PT77512.700S Sun May 1 00:45:23 2022 -101.55993 -19.17434 -19.17049 -19.17025 -19.11587 -14.36244 -10.30980 -10.24841 -10.24281 -10.22307 -10.22305 -10.21833 -10.21701 -10.19602 -10.19270 -10.18958 -10.18906 -10.18904 -10.18630 -10.18623 -10.18598 -10.18529 -10.18077 -10.17593 -10.17553 -10.17480 -10.17409 -10.16444 -9.47450 -7.23889 -7.22949 -7.22908 -1.11067 -1.09347 -1.08647 -1.02190 -0.89927 -0.89456 -0.86841 -0.85126 -0.81743 -0.79782 -0.76995 -0.76452 -0.74916 -0.74180 -0.73458 -0.71536 -0.69581 -0.67905 -0.63843 -0.62810 -0.62234 -0.60204 -0.59979 -0.58122 -0.55820 -0.54454 -0.53389 -0.52396 -0.52096 -0.50395 -0.50289 -0.49221 -0.48353 -0.47988 -0.47826 -0.47242 -0.47028 -0.46509 -0.45527 -0.44707 -0.43926 -0.43609 -0.43403 -0.42499 -0.42133 -0.41663 -0.41174 -0.40698 -0.40484 -0.40330 -0.38448 -0.37924 -0.37502 -0.36929 -0.36499 -0.36287 -0.35936 -0.35599 -0.35575 -0.35246 -0.34553 -0.34145 -0.32281 -0.31432 -0.31075 -0.29582 -0.28780 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0.29749 0.30054 0.30411 0.30667 0.30789 0.31065 0.31453 0.31567 0.31820 0.32331 0.32508 0.32925 0.33735 0.34002 0.34050 0.34585 0.34769 0.35017 0.35193 0.35574 0.36129 0.36368 0.36906 0.37149 0.37567 0.37928 0.38500 0.38522 0.39404 0.39715 0.40210 0.40554 0.41730 0.42182 0.42604 0.43159 0.43789 0.44856 0.45087 0.45261 0.45669 0.45941 0.46256 0.46497 0.47729 0.47986 0.48569 0.49158 0.49275 0.50676 0.51147 0.51484 0.51691 0.52339 0.52521 0.53389 0.53591 0.54475 0.54862 0.55274 0.55485 0.55941 0.56384 0.56661 0.56778 0.57272 0.57735 0.57862 0.58465 0.58776 0.59074 0.59662 0.60281 0.60529 0.61055 0.61444 0.61956 0.62835 0.63449 0.63649 0.64176 0.64968 0.65380 0.65803 0.66394 0.66700 0.67378 0.67518 0.67739 0.68053 0.68504 0.68690 0.69053 0.69218 0.69578 0.70032 0.70641 0.71004 0.71372 0.71922 0.72385 0.72552 0.72870 0.73551 0.73916 0.74154 0.74655 0.74753 0.75480 0.75695 0.76758 0.76932 0.77137 0.77435 0.78483 0.78561 0.78926 0.79602 0.79778 0.80967 0.81414 0.81780 0.82288 0.82533 0.83683 0.84073 0.84316 0.84476 0.84734 0.85415 0.86171 0.86266 0.86596 0.87047 0.87564 0.89068 0.89420 0.89614 0.90593 0.91576 0.92232 0.92662 0.93269 0.93795 0.94526 0.95633 0.95914 0.96568 0.97408 0.97776 0.98590 0.99119 0.99358 0.99666 1.00715 1.01043 1.01977 1.02607 1.02936 1.03760 1.03859 1.05228 1.06392 1.06658 1.07109 1.07353 1.07426 1.08043 1.08225 1.08793 1.09224 1.10173 1.10898 1.11999 1.12449 1.12806 1.13290 1.15148 1.15730 1.16382 1.16800 1.18156 1.19121 1.19566 1.20735 1.21929 1.22537 1.23739 1.24120 1.24691 1.24986 1.27284 1.28501 1.29358 1.30450 1.31555 1.32464 1.33300 1.34083 1.34662 1.36708 1.38113 1.38392 1.40369 1.40940 1.42219 1.43651 1.44359 1.44901 1.45969 1.46374 1.46908 1.47416 1.47772 1.48775 1.49997 1.50256 1.51275 1.52028 1.52353 1.52830 1.53718 1.53997 1.54567 1.55389 1.55611 1.55952 1.56626 1.57244 1.57766 1.58034 1.58208 1.59040 1.59107 1.59937 1.60920 1.61816 1.62488 1.63296 1.63965 1.64104 1.65114 1.66092 1.67249 1.68107 1.68911 1.69639 1.70345 1.71078 1.71536 1.71902 1.72342 1.72956 1.73477 1.73891 1.74154 1.74519 1.75531 1.75982 1.76193 1.77318 1.78128 1.78645 1.78817 1.79439 1.80487 1.81591 1.82528 1.83330 1.84265 1.85006 1.85821 1.86314 1.86776 1.88439 1.89333 1.89479 1.90203 1.90569 1.90895 1.91518 1.92052 1.92796 1.93266 1.94229 1.94475 1.95463 1.96003 1.97207 1.97707 1.98148 1.98777 1.99651 2.00644 2.00916 2.02474 2.03952 2.04255 2.05330 2.05788 2.06317 2.06766 2.07643 2.08592 2.08932 2.09917 2.11428 2.12031 2.13091 2.14683 2.14834 2.15346 2.16888 2.18160 2.19402 2.20123 2.21658 2.22675 2.23294 2.24223 2.24474 2.25498 2.26328 2.27089 2.28337 2.29157 2.30156 2.31902 2.32250 2.34761 2.36379 2.36568 2.38244 2.40581 2.41039 2.41276 2.42494 2.43483 2.44142 2.45077 2.46838 2.49545 2.49575 2.50796 2.51831 2.52515 2.53221 2.53563 2.55213 2.55452 2.56774 2.57103 2.58084 2.58576 2.60194 2.61000 2.61959 2.62662 2.63514 2.64008 2.65246 2.65368 2.65977 2.66264 2.67135 2.69255 2.69808 2.70802 2.71266 2.71628 2.71863 2.73230 2.73527 2.74239 2.75270 2.75866 2.75978 2.76707 2.77543 2.77838 2.78511 2.78905 2.79043 2.79823 2.80491 2.81443 2.82216 2.83101 2.83953 2.84506 2.85261 2.86007 2.86444 2.87717 2.88183 2.88720 2.90086 2.91021 2.91945 2.93297 2.93926 2.95090 2.95228 2.97378 2.98385 3.00549 3.00862 3.02137 3.03641 3.04920 3.06539 3.07158 3.07609 3.07924 3.08682 3.11173 3.11589 3.13128 3.13779 3.15148 3.16440 3.19023 3.19374 3.20389 3.21459 3.22996 3.23343 3.23772 3.25417 3.25867 3.28626 3.30781 3.34463 3.35575 3.36353 3.37828 3.40276 3.42012 3.43919 3.44417 3.47188 3.50189 3.55243 3.55676 3.56962 3.59071 3.60272 3.60569 3.61795 3.66233 3.66748 3.76737 3.79442 3.79885 3.80868 3.82097 3.83130 3.84772 3.85309 3.86062 3.88374 3.94663 4.00054 4.01488 4.03366 4.04299 4.04651 4.06582 4.08004 4.09980 4.12436 4.14577 4.14926 4.17403 4.19400 4.30824 4.33206 4.35654 4.40064 4.43873 4.58537 4.79503 4.83301 4.85673 5.05080 5.09710 5.11963 5.18501 5.24977 5.41659 5.43232 5.50538 5.65178 5.76776 5.78712 5.88931 9.77269 23.55592 23.62665 23.78543 23.82139 23.86413 23.87872 23.91710 23.92382 23.93635 23.94412 23.95149 23.97145 23.98436 24.02377 24.02659 24.05529 24.09615 24.09713 24.16847 24.18343 24.21189 24.22547 25.82221 26.11850 26.57331 35.59458 49.92316 49.95278 49.97650 50.04666 215.76362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.365202 0.158844 -0.102874 -0.020692 -0.372762 -0.399121 0.776201 -0.122608 -0.319578 -0.420122 -0.136100 0.734197 -0.182402 -0.465135 -0.601433 -0.498467 0.879815 -0.011147 0.234892 -0.618657 -0.829310 -0.263298 -0.887016 -0.635886 -0.515338 0.775361 -0.242359 -0.264500 0.221304 0.175041 0.159714 0.156968 0.164292 0.164728 0.208167 0.170605 0.165761 0.174795 0.168882 0.192565 0.197207 0.196720 0.183955 0.184336 0.184078 0.184446 0.177896 0.182620 0.182746 0.187470 -0.00000 3.8980 -4.3302 3.1898 6.6423 -215.2207 -143.4384 -164.1761 -4.9838 1.1369 -6.7316 -40.9423 30.8400 10.1023 -4.9838 1.1369 -6.7316 -47.8692 -52.6360 36.9072 -46.8015 -57.3516 -4.9913 -41.3622 2.9760 5.7710 4.6310 -19006.4947 -2871.7838 -1542.5736 -138.6516 68.4375 139.7752 -32.7059 53.6140 -24.9801 -2828.1872 -2987.6003 -777.5896 -138.3008 -23.1126 -7.9686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-01T00:00:00.000 0 Electronic spectrum enoxystrobin CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7793925 RMSD=5.141e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.3278480873 1.7464442007 2.188513752 0 -2.2532466646 0.694553601 -1.9704032318 0 -2.541432145 -2.8957321572 -2.0707643629 0 -0.7358817304 -1.3939746679 1.2047288016 0 -4.4482498011 -1.7574679198 -1.6950413628 0 -1.130928142 1.1541313911 -1.2659679879 0 -3.702192845 0.8300354605 0.0516759793 0 -3.3517459602 -0.4218060717 0.5968778662 0 -3.4499160524 1.2288609803 -1.3887647956 0 -4.3556614049 1.7640917401 0.8636374611 0 -3.6616442781 -0.6863496097 1.9387739417 0 -2.6411219674 -1.4780064004 -0.1775570549 0 -4.6721489956 1.4824003498 2.1901468609 0 -4.3187761053 0.2485572514 2.733259814 0 -3.3022804953 -2.0370746011 -1.35947501 0 -1.4104538142 -1.9160143055 0.1721121355 0 3.533098668 0.7670323539 -0.1474670749 0 -0.0464368597 0.519690927 -1.5727658827 0 2.3467683862 0.4071612286 -0.9270504481 0 1.1220570237 0.954966764 -0.8154205021 0 3.5221053117 1.7232846652 0.8850985059 0 4.7478281028 0.1203075718 -0.433044641 0 0.0651879675 -0.5824426832 -2.5870339572 0 4.6751520024 2.0256042342 1.5976765762 0 5.9123001004 0.4113864297 0.271753662 0 5.8609845429 1.3648229782 1.2817154883 0 -3.1433858233 -3.4687396342 -3.2526609452 0 0.5789902751 -1.9499380463 1.4411554063 0 -4.2403440666 0.8407198307 -2.034695324 0 -3.4389914889 2.3194627405 -1.4720261917 0 -4.61250345 2.7325985268 0.4468436099 0 -3.3859823991 -1.6483946188 2.35572669 0 -5.1799691535 2.2246709145 2.7955956835 0 -4.5507169758 0.0147076699 3.7661444084 0 -0.9055441474 -2.6987691522 -0.383181078 0 2.5059441515 -0.3889853507 -1.6481318777 0 0.9344565053 1.7534066739 -0.104695901 0 2.6061644818 2.2396316464 1.1444794427 0 4.7821146576 -0.6233148906 -1.2217812967 0 -0.8991253914 -0.8492923208 -3.0089262431 0 0.7332247391 -0.2692491769 -3.3946897381 0 0.5044734167 -1.4698303321 -2.1259262524 0 4.6528302724 2.7628794958 2.3901776912 0 6.8395654019 -0.0962073129 0.0383786598 0 -2.3802545821 -4.1177273824 -3.6767277132 0 -3.4085993066 -2.683092528 -3.9615053154 0 -4.0295190471 -4.0476359302 -2.9885469478 0 0.4897207789 -2.9857348333 1.7761637976 0 1.0257752615 -1.3404491618 2.2237442213 0 1.1837491822 -1.8908825928 0.5346371842 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.3278,1.7464,2.1885;-2.2532,.6946,-1.9704;-2.5414,-2.8957,-2.0708;-.7359,-1.394,1.2047;-4.4482,-1.7575,-1.695;-1.1309,1.1541,-1.266;-3.7022,.83,.0517;-3.3517,-.4218,.5969;-3.4499,1.2289,-1.3888;-4.3557,1.7641,.8636;-3.6616,-.6864,1.9388;-2.6411,-1.478,-.1776;-4.6721,1.4824,2.1901;-4.3188,.2486,2.7333;-3.3023,-2.0371,-1.3595;-1.4105,-1.916,.1721;3.5331,.767,-.1475;-.0464,.5197,-1.5728;2.3468,.4072,-.9271;1.1221,.955,-.8154;3.5221,1.7233,.8851;4.7478,.1203,-.433;.0652,-.5824,-2.587;4.6752,2.0256,1.5977;5.9123,.4114,.2718;5.861,1.3648,1.2817;-3.1434,-3.4687,-3.2527;.579,-1.9499,1.4412;-4.2403,.8407,-2.0347;-3.439,2.3195,-1.472;-4.6125,2.7326,.4468;-3.386,-1.6484,2.3557;-5.18,2.2247,2.7956;-4.5507,.0147,3.7661;-.9055,-2.6988,-.3832;2.5059,-.389,-1.6481;.9345,1.7534,-.1047;2.6062,2.2396,1.1445;4.7821,-.6233,-1.2218;-.8991,-.8493,-3.0089;.7332,-.2692,-3.3947;.5045,-1.4698,-2.1259;4.6528,2.7629,2.3902;6.8396,-.0962,.0384;-2.3803,-4.1177,-3.6767;-3.4086,-2.6831,-3.9615;-4.0295,-4.0476,-2.9885;.4897,-2.9857,1.7762;1.0258,-1.3404,2.2237;1.1837,-1.8909,.5346; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #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 enoxystrobin CONF142 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1466 A 1298 A 1298 1883 1466 105 105 2678.0969165428 50 50 50 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0583539034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.497640 0.000000 11.708712 3.603231 0.000000 8.709409 4.092164 4.030402 0.000000 12.885491 3.302465 2.252280 4.724666 0.000000 9.156155 1.402512 4.363326 3.571169 4.434652 0.000000 11.272430 2.491306 4.442236 3.882622 3.209797 2.907340 0.000000 11.013099 3.007306 3.727363 2.856106 2.870402 3.299364 1.409669 0.000000 11.367718 1.433808 4.278170 4.579460 3.163643 2.323439 1.515775 2.584012 0.000000 11.758401 3.687255 5.797939 4.815863 4.353940 3.912311 1.399558 2.420156 2.485993 0.000000 11.258321 4.378601 4.713029 3.098329 3.869193 4.479092 2.421199 1.402393 3.845175 2.764460 0.000000 10.741310 2.843372 2.367302 2.355359 2.376251 3.223891 2.550584 1.490065 3.073809 3.812471 2.479323 0.000000 12.002902 4.876676 6.470190 4.973810 5.063750 4.959106 2.437099 2.812112 3.790349 1.392531 2.405781 4.300593 0.000000 11.755181 5.156527 6.010337 4.227464 4.863204 5.193868 2.812327 2.438988 4.325159 2.407009 1.391791 3.777354 1.393633 0.000000 11.828054 2.989230 1.349858 3.684443 1.226389 3.860999 3.220496 2.537490 3.269402 4.527771 3.582185 1.465134 5.182959 4.796650 0.000000 9.686971 3.480767 2.696193 1.339354 3.569258 3.401765 3.578737 2.486302 4.060294 4.763994 3.114647 1.352281 5.124485 4.438827 2.437093 0.000000 4.562475 6.067136 7.349479 4.972180 8.512932 4.811864 7.238306 7.026270 7.107503 8.015547 7.630796 6.569787 8.561675 8.379698 7.486948 5.633789 0.000000 8.368526 2.249156 4.258887 3.442663 4.957455 1.293353 4.012440 4.064337 3.481444 5.104313 5.182197 3.559465 6.040160 6.071923 4.145246 3.292082 3.860794 0.000000 6.025909 4.725602 6.009300 4.158281 7.172705 3.573122 6.142203 5.956728 5.872812 7.068974 6.746091 5.384668 7.754886 7.606084 6.170335 4.552145 1.464458 2.481339 0.000000 6.939878 3.576937 5.461220 3.612543 6.257743 2.306209 4.903147 4.889274 4.615916 5.786132 5.758759 4.526339 6.548622 6.534127 5.368712 3.953652 2.508905 1.458909 1.346280 0.000000 4.022823 6.524329 8.175508 5.286769 9.071897 5.157688 7.326866 7.206547 7.350101 7.877902 7.650021 7.025872 8.301023 8.189624 8.108678 6.171141 1.407384 4.497136 2.529324 3.040117 0.000000 4.021616 7.190847 8.056794 5.920002 9.470297 6.026801 8.493617 8.182770 8.327383 9.341142 8.774705 7.564157 9.872811 9.604439 8.385512 6.514389 1.405480 4.944032 2.468079 3.740198 2.410277 0.000000 8.998656 2.717737 3.523111 3.959515 4.748416 2.488292 4.811553 4.673172 4.131903 6.079249 5.863703 3.732523 7.037570 6.943719 3.868165 3.401297 4.449604 1.501965 2.990062 2.572783 5.415012 5.201985 0.000000 2.731998 7.906048 9.473969 6.413050 10.411056 6.532265 8.602291 8.451184 8.693122 9.064369 8.773438 8.303891 9.381798 9.237867 9.428125 7.389397 2.435942 5.883271 3.796706 4.426487 1.388770 2.785546 6.750221 0.000000 2.731323 8.472521 9.374967 6.951841 10.766300 7.247298 9.626119 9.307119 9.543410 10.373580 9.779795 8.771130 10.810082 10.524279 9.672867 7.684364 2.441891 6.238632 3.761671 4.942050 2.794691 1.391928 6.584002 2.427819 0.000000 1.766241 8.767342 9.999603 7.150912 11.175424 7.444590 9.656778 9.409328 9.687250 10.232989 9.763170 9.082784 10.572889 10.343141 10.124931 8.054125 2.796242 6.615130 4.259751 5.198403 2.399199 2.393395 7.235352 1.393794 1.389855 0.000000 12.901599 4.446295 1.444841 5.474399 2.656558 5.419213 5.450722 4.913875 5.063153 6.767278 5.912807 3.697506 7.514989 7.143605 2.378879 4.140420 8.494671 5.321721 7.111460 6.610849 9.407813 9.116071 4.366774 10.716488 10.463380 11.180455 0.000000 7.731033 5.162716 4.792196 1.447025 5.928399 4.459550 5.290315 4.301009 5.860486 6.203090 4.452781 3.634841 6.317943 5.521868 4.787002 2.359981 4.316527 3.946384 3.780126 3.718270 4.739588 5.017744 4.284897 5.710339 5.948743 6.237990 6.180190 0.000000 12.348235 1.993503 4.104714 5.269628 2.628530 3.218328 2.154685 3.051025 1.092088 3.044051 4.295962 3.373865 4.295055 4.805227 3.101223 4.525247 7.999592 4.231465 6.693646 5.500457 8.340248 9.158139 4.568159 9.699698 10.420183 10.644722 4.610661 6.564701 0.000000 11.386516 2.072366 5.325632 5.316149 4.205913 2.593764 2.146937 3.435481 1.093830 2.569834 4.551707 4.090601 3.953841 4.769392 4.360135 4.975683 7.264609 3.841712 6.117917 4.805845 7.373489 8.540479 4.684397 8.680366 9.701968 9.745973 6.063112 6.546647 1.773540 0.000000 12.106936 3.944972 6.504290 5.712372 4.977484 4.188872 2.145826 3.400336 2.642403 1.085214 3.849571 4.690993 2.146080 3.388869 5.265857 5.651389 8.400446 5.461204 7.465032 6.135020 8.208693 9.757770 6.486502 9.385350 10.779155 10.595366 7.368937 7.061615 3.142570 2.286892 0.000000 11.240065 5.048554 4.675782 2.900441 4.189156 5.104517 3.398714 2.144584 4.722701 3.848593 1.084145 2.646011 3.388734 2.147338 3.736416 2.956773 7.744285 5.593408 6.918552 6.095579 7.826407 8.778635 6.121904 8.891276 9.749036 9.784650 5.901400 4.080242 5.118733 5.513474 4.933689 0.000000 12.531670 5.798423 7.540681 5.947719 6.046376 5.834131 3.414371 3.896229 4.636118 2.150367 3.393154 5.384719 1.084166 2.156517 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2.622261 4.590314 3.991217 4.787081 6.631314 3.961492 6.868334 6.535210 8.050187 7.234072 9.254792 8.903585 4.309693 0.000000 6.792225 3.842328 6.128762 3.796134 6.620345 2.444074 4.730284 4.857498 4.598555 5.378023 5.590378 4.819969 6.064138 6.157517 5.821697 4.363471 2.779875 2.153935 2.117373 1.085279 2.770655 4.161325 3.517644 4.118855 5.169300 5.132622 7.335482 4.028744 5.597897 4.617040 5.659662 6.024294 6.783803 6.934955 4.825456 3.072721 0.000000 4.860817 5.975252 7.950315 4.937205 8.590951 4.577601 6.555650 6.548268 6.641920 6.983697 6.962593 6.565259 7.391933 7.378577 7.711662 5.860726 2.167229 4.168682 2.777854 2.773832 1.082978 3.401006 5.323989 2.128827 3.877456 3.373126 9.218334 4.663684 7.677160 6.587593 7.269036 7.244977 7.959289 7.940048 6.249292 3.836450 2.142770 0.000000 4.870999 7.196772 7.714855 6.077018 9.311815 6.174572 8.701574 8.337135 8.439477 9.672003 9.016105 7.544889 10.269294 9.961362 8.208235 6.477802 2.155750 4.974391 2.660763 4.006510 3.396041 1.084553 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5.545928 5.620068 7.204342 1.087906 7.115042 6.854766 7.178947 4.424461 7.179719 5.942450 3.517256 4.252953 3.873231 4.059485 5.147428 5.597081 5.727116 4.382708 5.479100 6.334360 7.357301 7.728110 7.749377 1.787358 0.000000 7.329079 4.977213 4.655622 2.093065 6.058769 4.227531 5.613295 4.767890 5.907887 6.644708 5.186554 3.912458 6.957822 6.299915 4.871704 2.619531 3.612371 3.430069 2.961444 3.150448 4.318905 4.205229 3.564832 5.353393 5.265809 5.747545 5.962999 1.091328 6.594233 6.566844 7.414906 4.925202 7.908642 6.852592 2.420789 2.961144 3.708334 4.410932 4.199996 4.240297 4.274608 2.778003 6.093854 5.954443 5.949500 6.475535 6.651509 1.794928 1.783540 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8445,.8382,.4035;-2.3094,-.5224,-1.8868;-3.3498,-2.5582,.8983;-.743,.3856,1.7831;-4.8867,-1.1246,.0885;-1.0133,-.0027,-1.7566;-3.3343,1.5128,-.8796;-3.1642,1.1398,.4692;-3.2527,.5459,-2.0441;-3.6321,2.8465,-1.1817;-3.2902,2.1205,1.4637;-2.8303,-.2486,.8951;-3.7706,3.8071,-.1832;-3.5943,3.4419,1.1502;-3.7838,-1.318,.5889;-1.6764,-.5426,1.5359;3.5892,-.5581,-.4673;-.1523,-.8835,-1.3622;2.2394,-1.0636,-.7262;1.1922,-.3481,-1.1779;3.9523,.7939,-.6122;4.5767,-1.4631,-.0416;-.4457,-2.3299,-1.0832;5.2468,1.223,-.3497;5.8785,-1.0494,.2259;6.1984,.2937,.0671;-4.2492,-3.6508,.6072;.4483,-.0856,2.4558;-4.2043,.0262,-2.1741;-3.0298,1.0952,-2.9634;-3.7491,3.1352,-2.2212;-3.1537,1.8306,2.4994;-4.0029,4.8329,-.4463;-3.6912,4.178,1.9402;-1.4467,-1.5512,1.8612;2.1051,-2.1198,-.5126;1.2978,.7086,-1.4015;3.2212,1.527,-.9297;4.3215,-2.5101,.0813;-1.5017,-2.5605,-1.1873;.1259,-2.9581,-1.7726;-.1286,-2.5855,-.0697;5.5128,2.2661,-.4645;6.6268,-1.7602,.5528;-3.7207,-4.5482,.9217;-4.4617,-3.6919,-.462;-5.1783,-3.5417,1.1684;.204,-.3865,3.4769;1.1381,.7556,2.4682;.8895,-.9185,1.9057; 0.2959191 0.0720189 0.0661563 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= 1298 RedAO= T EigKep= 1.05D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 7.53D-07 NBFU= 1291 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= 1403 1403 1403 1403 1403 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78572851023 -1667.86677541050 -0.081046900274 -1667.86680430855 -0.000028898049 -1667.86714441386 -0.000340105307 -1667.86719656302 -0.000052149167 -1667.86720234297 -0.000005779946 -1667.86720287952 -0.000000536546 -1667.86720293497 -0.000000055451 -1667.86720294058 -0.000000005612 -1667.86720294126 -0.000000000684 -1667.86720294116 0.000000000103 -1667.86720294090 0.000000000258 -1667.86720294 12 1.661219925692e+03 -9.266203594526e+03 3.259061026236e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.39277 4.40732 4.41238 4.41679 4.42319 4.42723 4.42975 4.43922 4.44261 4.44922 4.45856 4.46449 4.47263 4.48047 4.48410 4.48965 4.49591 4.50052 4.50528 4.51018 4.52309 4.52667 4.53293 4.53909 4.54408 4.54616 4.55143 4.55554 4.56470 4.57093 4.58617 4.58756 4.59746 4.60607 4.61673 4.62549 4.63712 4.63957 4.65802 4.67165 4.67758 4.69405 4.70430 4.70789 4.71384 4.74614 4.75561 4.76844 4.79124 4.79995 4.80904 4.82093 4.83147 4.84238 4.85036 4.88349 4.90315 4.91791 4.93283 4.97298 4.98470 4.99791 5.06908 5.08141 5.08721 5.10079 5.11349 5.12705 5.14827 5.15217 5.15648 5.17114 5.20125 5.20518 5.23798 5.24949 5.26141 5.28832 5.30622 5.32195 5.34418 5.34911 5.36591 5.38189 5.39670 5.42555 5.43521 5.44344 5.46871 5.47678 5.48976 5.53753 5.54320 5.56002 5.58267 5.60759 5.61820 5.63233 5.64588 5.67339 5.68588 5.70703 5.72244 5.74351 5.77138 5.78310 5.80196 5.81699 5.82892 5.83481 5.84410 5.85138 5.86357 5.87390 5.88304 5.89392 5.90452 5.92311 5.92849 5.93544 5.94980 5.95380 5.95543 5.97802 6.00214 6.01182 6.02419 6.06915 6.10125 6.14526 6.15038 6.20432 6.21514 6.29636 6.32508 6.35505 6.40030 6.43050 6.44804 6.52080 6.56020 6.59867 6.61512 6.89461 6.97849 6.98515 7.04858 7.07664 7.10069 7.10362 7.12479 7.13835 7.14784 7.15411 7.17214 7.17846 7.18252 7.19643 7.21487 7.23420 7.24465 7.26580 7.26841 7.27402 7.28656 7.29579 7.30645 7.31646 7.32354 7.33209 7.33942 7.34515 7.36406 7.36806 7.37789 7.38715 7.39921 7.40324 7.41326 7.41905 7.42754 7.43067 7.44190 7.44930 7.46343 7.47694 7.48427 7.49275 7.50788 7.52679 7.53093 7.54384 7.55412 7.57066 7.59265 7.61972 7.63628 7.64155 7.65726 7.66568 7.67784 7.70865 7.71180 7.74090 7.75040 7.76729 7.79741 7.80543 7.82479 7.85154 7.86569 7.88224 7.88628 7.89895 7.91100 7.94584 7.95224 7.95463 7.95616 7.95981 7.96307 7.97545 7.97789 7.98553 7.99935 8.02387 8.04744 8.06680 8.08180 8.11118 8.12855 8.16554 8.17453 8.17946 8.22333 8.23490 8.26665 8.27124 8.28355 8.32719 8.33620 8.34319 8.37409 8.38986 8.42613 8.43511 8.44499 8.50116 8.51107 8.53235 8.58682 8.63726 8.65889 8.75722 8.95276 9.36702 9.39621 10.02166 10.34173 10.47545 10.65799 11.11850 11.26089 14.41574 14.44084 14.44988 14.48138 14.48665 14.50407 14.52219 14.52903 14.54849 14.56317 14.57772 14.68618 14.78209 14.91901 14.95133 14.99336 15.07777 15.09549 15.15125 15.24300 24.00163 24.05359 24.30337 24.31988 24.43318 24.44650 24.51854 24.54907 24.92807 24.96218 24.98440 24.99330 25.13056 25.14080 25.33239 25.34930 25.40510 25.40875 25.66991 25.70927 25.78278 25.80583 26.02660 27.08614 28.09784 36.24715 50.23512 50.27604 50.30238 50.48876 216.03035 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.327960 -0.280111 -0.577011 -0.490210 -0.841725 -0.808654 0.380039 0.598637 0.307247 -0.673875 -0.449530 0.632232 -0.437915 -0.253408 0.249773 0.061051 0.991431 0.525245 -0.015108 -0.182761 -0.581740 -0.342212 -0.628120 -0.866543 -0.643301 1.192002 -0.123809 -0.149643 0.178377 0.142558 0.148122 0.150303 0.156647 0.156118 0.214562 0.154861 0.159048 0.165515 0.159494 0.185792 0.185595 0.186867 0.167257 0.165439 0.163817 0.182628 0.164191 0.169695 0.172227 0.206866 -0.00000 3.8912 -4.2726 3.1473 6.5804 -215.6153 -143.7844 -163.8658 -5.1065 0.9081 -6.4726 -41.1935 30.6374 10.5560 -5.1065 0.9081 -6.4726 -48.4094 -52.7651 36.1813 -44.6537 -56.3141 -5.6462 -40.2443 2.3962 5.8245 4.5035 -19005.0082 -2884.2615 -1542.4607 -152.5467 60.9338 140.4759 -32.5837 51.4787 -23.7448 -2840.9239 -2980.2183 -777.6870 -134.9723 -23.0529 -5.4275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-01T00:00:00.000 0 Single Point enoxystrobin CONF142 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8672029 RMSD=3.970e-09 Dipole=1.9938616,-1.6213096,-0.31362 Quadrupole=-24.6996809,14.2007703,10.4989107,-13.4470626,-11.1186059,5.6396104 PG=C01 [X(C22H22Cl1N1O4)] 0 7.3278480873 1.7464442007 2.188513752 0 -2.2532466646 0.694553601 -1.9704032318 0 -2.541432145 -2.8957321572 -2.0707643629 0 -0.7358817304 -1.3939746679 1.2047288016 0 -4.4482498011 -1.7574679198 -1.6950413628 0 -1.130928142 1.1541313911 -1.2659679879 0 -3.702192845 0.8300354605 0.0516759793 0 -3.3517459602 -0.4218060717 0.5968778662 0 -3.4499160524 1.2288609803 -1.3887647956 0 -4.3556614049 1.7640917401 0.8636374611 0 -3.6616442781 -0.6863496097 1.9387739417 0 -2.6411219674 -1.4780064004 -0.1775570549 0 -4.6721489956 1.4824003498 2.1901468609 0 -4.3187761053 0.2485572514 2.733259814 0 -3.3022804953 -2.0370746011 -1.35947501 0 -1.4104538142 -1.9160143055 0.1721121355 0 3.533098668 0.7670323539 -0.1474670749 0 -0.0464368597 0.519690927 -1.5727658827 0 2.3467683862 0.4071612286 -0.9270504481 0 1.1220570237 0.954966764 -0.8154205021 0 3.5221053117 1.7232846652 0.8850985059 0 4.7478281028 0.1203075718 -0.433044641 0 0.0651879675 -0.5824426832 -2.5870339572 0 4.6751520024 2.0256042342 1.5976765762 0 5.9123001004 0.4113864297 0.271753662 0 5.8609845429 1.3648229782 1.2817154883 0 -3.1433858233 -3.4687396342 -3.2526609452 0 0.5789902751 -1.9499380463 1.4411554063 0 -4.2403440666 0.8407198307 -2.034695324 0 -3.4389914889 2.3194627405 -1.4720261917 0 -4.61250345 2.7325985268 0.4468436099 0 -3.3859823991 -1.6483946188 2.35572669 0 -5.1799691535 2.2246709145 2.7955956835 0 -4.5507169758 0.0147076699 3.7661444084 0 -0.9055441474 -2.6987691522 -0.383181078 0 2.5059441515 -0.3889853507 -1.6481318777 0 0.9344565053 1.7534066739 -0.104695901 0 2.6061644818 2.2396316464 1.1444794427 0 4.7821146576 -0.6233148906 -1.2217812967 0 -0.8991253914 -0.8492923208 -3.0089262431 0 0.7332247391 -0.2692491769 -3.3946897381 0 0.5044734167 -1.4698303321 -2.1259262524 0 4.6528302724 2.7628794958 2.3901776912 0 6.8395654019 -0.0962073129 0.0383786598 0 -2.3802545821 -4.1177273824 -3.6767277132 0 -3.4085993066 -2.683092528 -3.9615053154 0 -4.0295190471 -4.0476359302 -2.9885469478 0 0.4897207789 -2.9857348333 1.7761637976 0 1.0257752615 -1.3404491618 2.2237442213 0 1.1837491822 -1.8908825928 0.5346371842