Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization fenaminstrobin CONF114 octanol EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 113 113 780 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C21H21Cl2N3O3)] C1[X(C21H21Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 413.1489999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9605,1.5581,1.6878;-2.1884,-.3528,-2.5658;1.9376,1.0666,1.7253;4.0492,-1.2376,2.1859;1.1885,-1.4947,-1.3603;2.9326,-1.7361,1.626;.676,-2.6217,.5233;.9247,1.2133,.8273;3.7212,.9712,.0179;3.5497,-.3741,-.3192;3.1245,1.6398,1.2304;4.5382,1.7612,-.7882;4.1982,-.8914,-1.4407;2.7006,-1.309,.4532;5.1934,1.2379,-1.8897;5.0248,-.0994,-2.2182;1.4522,-1.8229,-.2118;-3.6317,.6405,-.4801;-.1751,.6776,1.2039;-2.5101,.4258,.4426;-1.2637,.8639,.2492;-4.8431,1.1434,.0094;-3.6031,.3366,-1.8455;-.4084,-.0489,2.4891;-5.953,1.3478,-.7902;-4.7013,.5325,-2.6687;-5.874,1.04,-2.1379;-.573,-3.1461,.0296;4.1989,-1.7258,3.51;2.9688,2.7016,1.0144;3.8283,1.5837,2.0641;4.6605,2.8104,-.5444;4.0623,-1.934,-1.6996;5.8254,1.8752,-2.4946;5.5255,-.5217,-3.0795;-2.7599,-.1003,1.3573;-1.0058,1.4271,-.64;.9657,-2.8452,1.4619;.5126,-.3322,2.9903;-.9936,-.9526,2.3243;-.9798,.582,3.1739;-6.866,1.745,-.3686;-4.6427,.2821,-3.719;-6.7326,1.1928,-2.7775;-1.0839,-3.6467,.8473;-.4228,-3.8708,-.7725;-1.2216,-2.3539,-.3441;5.1193,-1.2869,3.8895;3.3673,-1.4172,4.1467;4.2873,-2.8139,3.5297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609707/Gau-40252.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609707/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenaminstrobin CONF114 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 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 -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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7328 1.7307 1.3616 1.4079 1.3449 1.4191 1.2232 1.2695 1.3346 1.4418 1.0074 1.28 1.3975 1.5077 1.3934 1.395 1.4804 1.0947 1.0925 1.3844 1.0841 1.3839 1.0828 1.5049 1.3873 1.0824 1.0821 1.4681 1.4001 1.3992 1.4598 1.4946 1.3353 1.0843 1.0837 1.3831 1.3864 1.0862 1.0892 1.0925 1.3847 1.0813 1.3837 1.0813 1.0815 1.0864 1.0914 1.0899 1.0881 1.0918 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.5724 110.3985 114.3111 122.2034 118.6031 119.1768 113.5821 124.9134 118.5667 116.4817 119.5988 123.534 116.867 115.8362 110.1434 104.7105 109.1317 109.6308 106.9765 121.5669 118.9973 119.4358 121.1389 119.4034 119.4529 126.128 116.4192 117.4469 119.6908 119.8979 120.4085 119.4223 120.0136 120.5614 123.5317 120.1377 116.3266 119.5916 124.4705 115.9073 113.2611 126.1939 120.5275 125.0342 115.1631 119.76 124.0196 115.1846 120.7606 118.8976 118.048 123.0458 120.623 117.1723 122.1789 113.0286 110.9201 109.8749 107.9928 107.7506 107.0429 118.9524 120.4329 120.6143 119.6959 120.0686 120.2337 120.2167 119.9298 119.8531 108.4955 111.9592 111.6293 108.1704 108.2508 108.2147 106.0145 111.5047 111.5996 109.0826 109.0973 109.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 178.122 -66.1031 58.3318 173.0304 177.6317 179.6376 -61.7641 60.9701 1.6749 -179.2351 -1.5751 177.6993 179.9243 -0.8013 -172.1232 68.5741 -52.9215 6.369 -112.9336 125.5708 178.7545 0.2805 -177.4183 2.7647 0.2489 -179.5681 -26.5926 -151.549 91.5881 155.6963 30.7399 -86.123 -1.1305 178.7999 176.7325 -3.3372 0.8682 -179.938 -179.3028 -0.109 -68.4679 112.4504 111.7105 -67.3712 0.8942 -179.7089 -179.0358 0.3611 -1.1151 179.4811 179.6914 0.2877 -177.2899 3.4095 1.8819 -177.4187 0.2369 179.6373 -179.1568 0.2436 -129.9304 47.6744 52.1699 -130.2253 2.4193 -178.6713 -179.5056 -0.5962 0.4808 178.5808 -177.4889 0.6111 -178.1093 -0.2574 0.4611 178.313 -15.7893 -137.2437 104.6029 165.8382 44.3838 -73.7696 177.7838 0.046 0.2812 -177.4567 179.1323 -0.6585 0.2142 -179.5765 177.9107 -1.5977 -0.2515 -179.7599 0.1847 179.9473 179.9751 -0.2623 -0.1662 -179.9291 179.3413 -0.4215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 809 A 780 A 1246 809 3119.3884502325 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= 780 RedAO= T EigKep= 1.71D-06 NBF= 780 NBsUse= 774 1.00D-06 EigRej= 9.81D-07 NBFU= 774 Berny optimization. local minimum Step number 33 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00087 0.00330 0.00403 0.00747 0.01177 0.01298 0.01397 0.01472 0.01577 0.01658 0.01818 0.01883 0.01975 0.02073 0.02113 0.02150 0.02201 0.02222 0.02227 0.02238 0.02248 0.02274 0.02281 0.02283 0.02292 0.02297 0.02298 0.02305 0.02377 0.02552 0.02684 0.02754 0.03055 0.04114 0.04449 0.06171 0.06565 0.07230 0.07420 0.07486 0.07640 0.07813 0.09070 0.10257 0.10787 0.11760 0.12424 0.15179 0.15772 0.15942 0.15964 0.15988 0.15997 0.15998 0.15998 0.16000 0.16002 0.16004 0.16008 0.16012 0.16030 0.16047 0.16066 0.16121 0.16149 0.16204 0.17643 0.21335 0.21527 0.22014 0.22099 0.22254 0.22617 0.23336 0.23546 0.24111 0.24436 0.24552 0.24970 0.24995 0.25061 0.25166 0.25346 0.25540 0.26887 0.27675 0.28833 0.30834 0.32011 0.32507 0.32769 0.33908 0.34054 0.34333 0.34533 0.34570 0.34618 0.34642 0.34703 0.34859 0.34980 0.35021 0.35087 0.35286 0.35507 0.35531 0.35598 0.35708 0.35746 0.35771 0.35816 0.35843 0.35858 0.36191 0.37683 0.38011 0.38961 0.39482 0.40056 0.42440 0.42721 0.43053 0.43342 0.44661 0.45645 0.46544 0.46667 0.47275 0.47685 0.47930 0.48098 0.48358 0.49258 0.52438 0.54977 0.58328 0.59134 0.60841 0.72949 0.79535 0.81415 0.94730 1.38105 -8.10384570e-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 D101 D102 3.34148 3.33562 2.63916 2.70342 2.60620 2.71495 2.33233 2.41953 2.53792 2.74914 1.90805 2.44176 2.65809 2.86347 2.64469 2.64928 2.80971 2.06768 2.06512 2.62943 2.05121 2.62725 2.04685 2.86944 2.63339 2.04941 2.04879 2.78354 2.66312 2.66348 2.76067 2.83861 2.53524 2.04922 2.04944 2.62327 2.62887 2.05591 2.06009 2.07034 2.62867 2.04539 2.62724 2.04530 2.04743 2.05892 2.06605 2.06505 2.06008 2.06590 2.06601 1.93007 1.91975 1.98513 2.12694 2.06258 2.09025 1.96254 2.17860 2.06834 2.03562 2.08717 2.14959 2.04636 2.02828 1.90547 1.80277 1.91167 1.91432 1.89542 2.12239 2.07535 2.08544 2.11392 2.07769 2.09156 2.20115 2.01834 2.06365 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0.00005 -0.00001 0.00001 0.00015 0.00011 0.00012 0.00007 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00007 -0.00003 -0.00006 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 3.34147 3.33562 2.63918 2.70339 2.60621 2.71493 2.33233 2.41953 2.53792 2.74914 1.90805 2.44175 2.65809 2.86347 2.64470 2.64929 2.80972 2.06768 2.06513 2.62943 2.05121 2.62725 2.04685 2.86944 2.63340 2.04941 2.04880 2.78355 2.66312 2.66348 2.76068 2.83861 2.53524 2.04923 2.04945 2.62327 2.62888 2.05591 2.06009 2.07034 2.62867 2.04539 2.62725 2.04530 2.04744 2.05892 2.06606 2.06504 2.06009 2.06591 2.06601 1.93009 1.91975 1.98511 2.12695 2.06258 2.09025 1.96252 2.17860 2.06835 2.03561 2.08717 2.14961 2.04635 2.02828 1.90548 1.80278 1.91167 1.91429 1.89542 2.12238 2.07535 2.08544 2.11392 2.07768 2.09156 2.20116 2.01833 2.06365 2.08904 2.09281 2.10124 2.08514 2.09341 2.10457 2.14694 2.10707 2.02903 2.09585 2.17649 2.01049 1.98293 2.17669 2.12340 2.18235 2.00824 2.09139 2.17231 2.00746 2.10324 2.08008 2.04833 2.15449 2.10719 2.03530 2.13992 1.93967 1.93587 1.91275 1.90415 1.88743 1.88244 2.07627 2.09711 2.10979 2.08843 2.09024 2.10448 2.09659 2.09377 2.09281 1.89326 1.93791 1.93357 1.90132 1.90653 1.89086 1.83677 1.92748 1.93108 1.92022 1.92011 1.92638 3.06584 -1.10013 1.07199 3.08633 3.08574 3.11267 -1.09885 1.03929 0.01907 -3.13249 -0.04899 3.07471 -3.10176 0.02193 -3.08130 1.11315 -0.98878 -0.02990 -2.11864 2.06262 3.13028 0.00815 -3.10558 0.04825 -0.00325 -3.13261 -0.52080 -2.68975 1.51480 2.65939 0.49045 -1.58819 -0.01740 3.12055 3.08813 -0.05710 0.02352 -3.12500 -3.12959 0.00507 -1.11177 2.04002 2.04179 -1.08961 0.01801 -3.13780 -3.11992 0.00745 -0.02309 3.13126 3.12549 -0.00334 -2.96575 0.19330 0.16670 -2.95743 0.00238 3.13113 -3.12492 0.00383 -2.29934 0.78928 0.87226 -2.32231 0.03397 -3.13405 -3.13489 -0.01972 0.03358 3.13117 -3.07932 0.01828 -3.07353 0.04806 0.04927 -3.11233 -0.42289 -2.54441 1.66221 2.73965 0.61813 -1.45843 3.12171 0.00115 0.03543 -3.08512 3.12378 -0.01222 0.00817 -3.12783 3.09375 -0.03804 -0.00554 -3.13733 0.00604 -3.14124 -3.14118 -0.00527 -0.00729 3.13998 3.12441 -0.01150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001021 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.751742e-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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7682 1.7651 1.3966 1.4306 1.3791 1.4367 1.2342 1.2804 1.343 1.4548 1.0097 1.2921 1.4066 1.5153 1.3995 1.4019 1.4868 1.0942 1.0928 1.3914 1.0855 1.3903 1.0831 1.5184 1.3935 1.0845 1.0842 1.473 1.4093 1.4095 1.4609 1.5021 1.3416 1.0844 1.0845 1.3882 1.3911 1.0879 1.0902 1.0956 1.391 1.0824 1.3903 1.0823 1.0835 1.0895 1.0933 1.0928 1.0901 1.0932 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.5851 109.9938 113.7395 121.8645 118.1772 119.7628 112.4453 124.8244 118.5074 116.6326 119.5863 123.1625 117.2478 116.2116 109.1755 103.2909 109.5309 109.6823 108.5997 121.6037 118.9089 119.487 121.1186 119.0428 119.8374 126.1166 115.6426 118.2384 119.6933 119.9093 120.3924 119.4697 119.9434 120.5828 123.0102 120.7262 116.2555 120.0827 124.7049 115.1921 113.6129 124.7154 121.6622 125.0414 115.062 119.8279 124.4646 115.0188 120.5067 119.1801 117.3598 123.4437 120.7333 116.6131 122.6086 111.1358 110.918 109.5918 109.0987 108.1416 107.8559 118.9615 120.1559 120.8818 119.6584 119.7617 120.5775 120.1253 119.9645 119.9094 108.4757 111.0338 110.7858 108.9379 109.236 108.3379 105.2395 110.436 110.6423 110.0209 110.0145 110.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 175.6596 -63.0297 61.4231 176.8356 176.7904 178.3335 -62.9689 59.537 1.0928 -179.477 -2.8087 176.1628 -177.7124 1.2592 -176.5476 63.7766 -56.6551 -1.7228 -121.3986 118.1697 179.3546 0.4674 -177.9382 2.7627 -0.1873 -179.4864 -29.8453 -154.1156 86.7859 152.3657 28.0954 -91.0031 -0.9961 178.7952 176.9385 -3.2701 1.3481 -179.0497 -179.3119 0.2904 -63.6975 116.8856 116.9881 -62.4288 1.0319 -179.7826 -178.7583 0.4272 -1.3223 179.4083 179.0785 -0.1908 -169.917 11.0863 9.5605 -169.4362 0.1357 179.4002 -179.0459 0.2187 -131.7495 45.2164 49.9719 -133.0623 1.9484 -179.566 -179.6154 -1.1298 1.9226 179.4004 -176.4314 1.0464 -176.1089 2.7473 2.8164 -178.3274 -24.2259 -145.7803 95.2417 156.972 35.4176 -83.5603 178.8647 0.0678 2.0331 -176.7639 178.9798 -0.7002 0.4685 -179.2115 177.2584 -2.1793 -0.3167 -179.7545 0.3457 -179.9802 -179.9767 -0.3026 -0.4179 179.9078 179.0152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0627395195 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9605,1.5581,1.6878;-2.1884,-.3528,-2.5658;1.9376,1.0666,1.7253;4.0492,-1.2376,2.1859;1.1885,-1.4947,-1.3603;2.9326,-1.7361,1.626;.676,-2.6217,.5233;.9247,1.2133,.8273;3.7212,.9712,.0179;3.5497,-.3741,-.3192;3.1245,1.6398,1.2304;4.5382,1.7612,-.7882;4.1982,-.8914,-1.4407;2.7006,-1.309,.4532;5.1934,1.2379,-1.8897;5.0248,-.0994,-2.2182;1.4522,-1.8229,-.2118;-3.6316,.6405,-.4801;-.1751,.6776,1.2039;-2.5101,.4258,.4426;-1.2637,.8639,.2492;-4.8431,1.1434,.0094;-3.6031,.3366,-1.8455;-.4084,-.0489,2.4891;-5.953,1.3478,-.7901;-4.7013,.5325,-2.6687;-5.874,1.04,-2.1379;-.573,-3.1461,.0296;4.1989,-1.7258,3.51;2.9688,2.7016,1.0144;3.8283,1.5837,2.0641;4.6605,2.8104,-.5444;4.0623,-1.934,-1.6996;5.8254,1.8752,-2.4946;5.5255,-.5217,-3.0795;-2.7599,-.1003,1.3573;-1.0058,1.4271,-.64;.9657,-2.8452,1.4619;.5126,-.3322,2.9903;-.9936,-.9526,2.3243;-.9798,.582,3.1739;-6.866,1.745,-.3686;-4.6427,.2821,-3.719;-6.7326,1.1928,-2.7775;-1.0839,-3.6467,.8473;-.4228,-3.8708,-.7725;-1.2216,-2.3539,-.3441;5.1193,-1.2869,3.8895;3.3673,-1.4172,4.1467;4.2873,-2.8139,3.5297; 0.000000 5.424913 0.000000 6.915732 6.119879 0.000000 9.446711 7.891171 3.159201 0.000000 7.511429 3.763095 4.079520 4.563516 0.000000 8.553233 6.760921 2.975706 1.344899 3.466734 0.000000 7.113206 4.784933 4.079228 4.007336 2.254086 2.663218 0.000000 5.957825 4.863941 1.361574 4.197081 3.491210 3.656282 3.855089 0.000000 8.860299 6.584242 2.470916 3.112387 3.794025 3.246085 4.736848 2.921263 0.000000 8.954680 6.162338 2.975674 2.696446 2.813364 2.453456 3.744320 3.274908 1.397484 0.000000 8.098359 6.827072 1.407907 3.169819 4.503859 3.404362 4.965432 2.276685 1.507681 2.576402 0.000000 9.818281 7.271687 3.682883 4.251782 4.706275 4.542820 5.987251 3.995944 1.393387 2.399323 2.467419 0.000000 9.983503 6.507315 4.355205 3.646160 3.070608 3.423389 4.388300 4.504373 2.413418 1.394953 3.833358 2.752802 0.000000 8.272692 5.825047 2.800665 2.196897 2.368469 1.269548 2.413975 3.107328 2.535790 1.480380 3.078772 3.787338 2.450286 0.000000 10.770494 7.581479 4.868062 4.903878 4.877107 5.129848 6.412947 5.060073 2.424379 2.786859 3.765239 1.384372 2.392875 4.264904 0.000000 10.849514 7.226102 5.142159 4.652272 4.171366 4.672650 5.726295 5.273437 2.801059 2.420244 4.304506 2.396559 1.383890 3.741837 1.387264 0.000000 7.494230 4.577864 3.512454 3.582773 1.223233 2.361511 1.334559 3.252177 3.606671 2.551491 4.106912 4.764633 3.149317 1.504930 5.116635 4.445183 0.000000 2.703276 2.723953 6.005151 8.344520 5.344895 7.292025 5.495900 4.774706 7.377065 7.254484 7.040556 8.252142 8.035927 6.690945 8.956843 8.860203 5.655636 0.000000 4.889761 4.396139 2.210598 4.741068 3.626788 3.957554 3.474666 1.279997 4.083339 4.159374 3.437114 5.230510 5.346176 3.574882 6.221336 6.273262 3.302295 3.845093 0.000000 2.972739 3.124162 4.673159 6.987954 4.540790 5.974767 4.409676 3.544925 6.269531 6.159727 5.817507 7.278598 7.091101 5.491921 8.089723 8.008221 4.602738 1.468078 2.468874 0.000000 4.027182 3.203154 3.531027 6.032786 3.763911 5.124906 3.998419 2.290272 4.991357 5.002480 4.562957 5.961846 5.980741 4.525326 6.812385 6.823605 3.848100 2.487779 1.459822 1.335313 0.000000 1.732829 3.989749 6.994880 9.459414 6.724321 8.447912 6.700830 5.825959 8.566015 8.535273 8.075873 9.435452 9.380244 7.944731 10.215047 10.192327 6.962720 1.400075 4.840864 2.479002 3.598332 0.000000 3.977359 1.730692 6.631970 8.791394 5.152501 7.685236 5.716062 5.330450 7.584172 7.348294 7.511303 8.332384 7.907702 6.908550 8.842628 8.646959 5.734839 1.399160 4.600672 2.537329 3.184159 2.372685 0.000000 4.893471 5.367773 2.707660 4.623409 4.411195 3.841152 3.414669 2.476262 4.919434 4.864089 4.113066 6.203754 6.113450 3.924143 7.225650 7.188985 3.728845 4.436254 1.494649 2.971622 2.565478 5.218875 5.398447 0.000000 2.677573 4.496328 8.286600 10.751076 7.707513 9.710930 7.837455 7.066602 9.715119 9.668927 9.304183 10.499348 10.415549 9.137204 11.201000 11.164498 8.076192 2.446415 6.148896 3.771327 4.827404 1.383065 2.767395 6.591354 0.000000 4.483123 2.666266 7.979217 10.162336 6.364868 9.048107 7.003846 6.658666 8.851461 8.626812 8.813169 9.508689 9.095981 8.241691 9.950338 9.757060 7.032097 2.438435 5.958568 3.806963 4.521223 2.750605 1.386419 6.735711 2.400085 0.000000 3.967194 3.963160 8.714723 11.061360 7.543776 9.971475 7.961949 7.419248 9.834619 9.701258 9.626941 10.524120 10.279401 9.260403 11.071967 10.958557 8.098124 2.817095 6.616354 4.283894 5.194651 2.384181 2.395298 7.243401 1.384674 1.383687 0.000000 6.643004 4.141017 5.188922 5.445807 2.785997 4.101949 1.441752 4.677983 5.949113 4.980185 6.165836 7.132666 5.478090 3.777664 7.493577 6.758002 2.431153 4.894226 4.019681 4.084252 4.074974 6.052613 4.982595 3.958388 7.057703 6.152730 7.093781 0.000000 9.899472 8.921819 4.011957 1.419118 5.730270 2.270044 4.704678 5.153180 4.438106 4.112334 4.204523 5.545168 5.020534 3.429716 6.239331 6.011627 4.626640 9.101519 5.497863 7.684355 6.868707 10.111597 9.685344 5.008174 11.445466 11.067536 11.874828 6.074655 0.000000 8.039609 6.981754 2.059658 4.249444 5.139845 4.479806 5.816903 2.535423 2.133876 3.402394 1.094735 2.568453 4.522076 4.058555 3.940238 4.745816 4.926994 7.074414 3.743882 5.960302 4.677224 8.028938 7.547330 4.598433 9.202546 8.780698 9.533794 6.907224 5.229080 0.000000 8.796935 7.835016 1.989206 2.832588 5.307691 3.466264 5.476919 3.177675 2.138553 3.096877 1.092504 2.944658 4.306572 3.497746 4.197095 4.754185 4.736091 7.938087 4.193839 6.644240 5.453451 8.922391 8.489163 4.560247 10.191937 9.811149 10.587126 6.773565 3.630512 1.757961 0.000000 9.955650 7.810234 3.950552 4.920912 5.590552 5.326048 6.820881 4.288158 2.140381 3.380204 2.622921 1.084065 3.836757 4.669658 2.136999 3.376565 5.645472 8.571560 5.566715 7.620924 6.286033 9.664563 8.723470 6.562897 10.716552 9.866306 10.800418 7.949745 6.101545 2.302960 3.000299 0.000000 10.250937 6.505593 5.024746 3.947438 2.926940 3.517772 4.108702 5.112279 3.392144 2.145118 4.715548 3.835613 1.082815 2.622854 3.372870 2.135717 3.006400 8.204439 5.762530 7.304455 6.323990 9.575937 7.995964 6.409881 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0058,-2.2793,-.9122;2.4234,2.3194,.6799;-1.9584,-1.5029,-1.3428;-4.397,-1.6718,.5585;-1.2961,1.5934,1.5858;-3.3018,-1.2456,1.2802;-1.0316,-.4753,2.4711;-.8139,-.7031,-1.3731;-3.5207,.447,-1.4638;-3.4757,.7929,-.1012;-3.0344,-.8677,-2.0394;-4.0938,1.3523,-2.3642;-3.9969,2.0251,.3177;-2.8813,-.0847,.9415;-4.6312,2.563,-1.9382;-4.584,2.902,-.5874;-1.6682,.4223,1.7011;3.7672,.0537,-.16;.1547,-1.2015,-.678;2.5276,-.741,-.1215;1.3706,-.392,-.7041;4.9906,-.5615,-.493;3.8509,1.4257,.1516;.0867,-2.4981,.0774;6.2002,.1178,-.5417;5.049,2.1317,.1125;6.223,1.4753,-.2392;.1909,-.1436,3.1866;-4.754,-3.0072,.9501;-2.7507,-.7259,-3.0866;-3.8361,-1.6088,-1.9928;-4.1142,1.1006,-3.4199;-3.9436,2.2893,1.3668;-5.0718,3.2426,-2.6594;-4.9896,3.8459,-.2411;2.6098,-1.6961,.3853;1.2914,.5367,-1.2585;-1.3788,-1.4233,2.4846;-.9409,-2.7527,.328;.675,-2.446,.9937;.4972,-3.3048,-.5399;7.107,-.4054,-.8166;5.0609,3.1841,.3646;7.1582,2.0215,-.2724;.5516,-1.041,3.6883;.0093,.6326,3.9348;.9583,.2164,2.497;-5.6371,-3.2525,.36;-3.9433,-3.7028,.7176;-4.9939,-3.045,2.0161; 0.2580944 0.0790342 0.0732965 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= 791 790 790 790 791 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= 780 RedAO= T EigKep= 1.03D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 9.20D-07 NBFU= 775 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= 795 794 795 795 795 MxSgAt= 50 MxSgA2= 50. 1 1.54677380e-01 -1.89693828e+00 6.26331478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 17 8 8 8 7 7 7 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 -0.002497753 0.004239463 0.014966223 0.011843016 -0.006369602 -0.007006177 0.005437855 -0.005428073 0.018046137 0.015688759 0.010153479 0.003120588 -0.004817046 0.003116070 -0.016413940 -0.013885075 -0.011494154 0.002505331 -0.002394604 -0.003594307 0.004919211 -0.003342507 0.008113385 -0.013821896 0.000166659 0.001558404 0.000828462 0.000496941 -0.001180399 0.001504000 0.010775744 0.006904780 -0.001097591 0.001049427 0.004465391 0.000632506 0.000321334 -0.004808986 -0.002239011 -0.001994572 0.003283651 -0.008757077 0.003046605 0.003052179 -0.002701436 0.002222348 -0.001892672 -0.003758944 0.006029670 -0.000811426 0.007552303 0.003305260 -0.000907308 0.003333302 -0.012018898 -0.003659976 -0.000714171 -0.001869689 -0.002634599 0.001775914 0.003105170 0.001899119 0.000286108 -0.001472284 -0.001644443 -0.006576098 -0.005716352 0.002949241 0.000046775 0.000842959 -0.003221087 0.004879816 -0.004759184 0.001806551 0.001009482 -0.000857443 -0.000706570 -0.004914313 -0.003878990 0.000717732 -0.002816501 -0.007302846 -0.003114558 -0.001092016 0.003400602 -0.003147898 0.012071400 -0.001896445 0.000253899 -0.000039628 -0.000194363 -0.001936873 0.001304226 0.000012900 0.001097261 0.000373720 -0.001077234 -0.000871390 0.000111056 0.000858359 0.000897223 -0.000958609 0.000678179 -0.000649166 -0.001221163 -0.000274871 0.000321087 0.000274651 0.000291639 -0.000207331 -0.000635361 0.001429722 0.000531198 0.002006524 0.002426260 0.000879143 -0.001187435 -0.000879156 -0.001049253 -0.001328353 -0.001205041 0.001789756 0.000649814 -0.000496788 0.000459726 0.000885172 0.000690714 -0.000448180 -0.000791080 -0.001172291 0.000265471 -0.000871277 -0.000971766 -0.001353953 0.002115167 0.001150729 -0.000711611 -0.002023173 0.000369643 0.002194848 -0.000993894 0.001638221 0.001256335 -0.000498479 -0.002088800 0.001290862 -0.000788945 -0.000214716 -0.001652437 -0.001951316 0.018046137 0.004721954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2123.54639408574 -2123.54640142175 -0.000007336010 -2123.54640140360 0.000000018146 -2123.54640150311 -0.000000099512 -2123.54640150445 -0.000000001343 -2123.54640150570 -0.000000001245 -2123.54640150554 0.000000000158 -2123.54640150559 -0.000000000047 -2123.54640150584 -0.000000000255 -2123.54640151 9 2.116338311923e+03 -1.118815691134e+04 3.850962099061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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) PT182399.500S Wed May 4 08:44:40 2022 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 Cl O O O N N N 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 0.419763 0.471111 0.155905 0.237528 -0.317251 -0.410069 -0.113902 -0.381047 0.570371 0.326295 -0.213714 -0.147425 -0.235851 -0.107886 -0.336134 -0.348432 -0.676080 -0.041046 0.268247 -0.579833 -0.415248 -0.006820 0.060533 -0.851186 -0.032012 -0.082540 -0.489405 -0.293544 -0.275384 0.175224 0.216301 0.152011 0.154953 0.158208 0.157636 0.190353 0.167659 0.308371 0.189585 0.179212 0.195467 0.178089 0.176857 0.173891 0.173705 0.180617 0.191667 0.182714 0.169048 0.173490 -0.00000 -101.56335 -101.55811 -19.18259 -19.17181 -19.09965 -14.38138 -14.36528 -14.34132 -10.28473 -10.25197 -10.25188 -10.23116 -10.22519 -10.22412 -10.21793 -10.21524 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1.77502 1.78500 1.78607 1.79611 1.79855 1.80084 1.80683 1.81672 1.82542 1.84202 1.86305 1.86946 1.87686 1.88580 1.88706 1.89904 1.90018 1.90545 1.90986 1.91703 1.92403 1.92634 1.92778 1.93641 1.94217 1.95508 1.96464 1.96777 1.97197 1.97604 1.99104 1.99246 1.99843 2.00473 2.00969 2.01534 2.01711 2.02259 2.03614 2.04721 2.06210 2.07488 2.08533 2.10191 2.10455 2.10872 2.11514 2.12718 2.13120 2.14668 2.15564 2.16338 2.17018 2.18396 2.19506 2.20409 2.21075 2.22278 2.23590 2.24186 2.25597 2.26186 2.27445 2.28593 2.29593 2.30805 2.31636 2.32830 2.34089 2.34391 2.34703 2.35387 2.36748 2.37614 2.39629 2.41070 2.42440 2.42648 2.43278 2.43675 2.44626 2.46212 2.48255 2.49194 2.49813 2.50270 2.51319 2.51798 2.52784 2.53459 2.54011 2.54702 2.55896 2.56353 2.57334 2.57433 2.58998 2.59744 2.61022 2.61741 2.61986 2.62468 2.63595 2.64929 2.65352 2.66302 2.66858 2.68601 2.68696 2.69314 2.69528 2.70504 2.71042 2.71344 2.72409 2.73357 2.74127 2.75534 2.75976 2.76395 2.76767 2.77166 2.78047 2.78425 2.78736 2.79036 2.79447 2.80594 2.81420 2.81747 2.82613 2.83053 2.83577 2.84115 2.85638 2.86363 2.87289 2.89389 2.89973 2.91867 2.93107 2.93884 2.94642 2.95049 2.96430 2.97314 2.98388 2.99021 3.00237 3.01275 3.02447 3.03486 3.04395 3.05110 3.06870 3.07390 3.08103 3.09460 3.10721 3.12961 3.13495 3.14285 3.15164 3.16691 3.17799 3.20162 3.21231 3.22011 3.23752 3.25824 3.27565 3.28341 3.32067 3.35475 3.35680 3.36324 3.38816 3.39591 3.40120 3.43332 3.44780 3.45071 3.52957 3.54726 3.55500 3.56684 3.59056 3.60737 3.61992 3.64731 3.66222 3.69759 3.71872 3.78378 3.78558 3.79638 3.82011 3.82870 3.83827 3.85179 3.86816 3.89117 3.94158 3.96746 3.98154 4.01731 4.03471 4.03818 4.03927 4.04827 4.07126 4.09040 4.09945 4.11588 4.12975 4.19507 4.28450 4.30200 4.34652 4.36359 4.41166 4.51123 4.70915 4.79979 4.81832 4.85559 4.88465 5.00803 5.08806 5.14234 5.20195 5.31771 5.47997 5.50359 5.75553 5.78842 5.87674 9.79367 9.84988 23.46909 23.62966 23.81203 23.85893 23.87554 23.88521 23.91866 23.92907 23.93087 23.94497 23.95874 23.98071 23.99253 24.00797 24.03145 24.05812 24.08318 24.09909 24.15948 24.19147 24.23705 25.85860 25.95962 26.20678 26.36584 26.62862 26.80161 35.55764 35.60257 35.67032 49.93062 49.97422 50.07005 215.79070 215.85547 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 Cl O O O N N N 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 0.426928 0.491822 0.116338 0.182317 -0.332404 -0.370756 -0.084241 -0.346867 0.741977 -0.149238 -0.134954 -0.212818 -0.189053 -0.112889 -0.166775 -0.299592 -0.680829 -0.038136 0.294996 -0.689979 -0.410417 0.017418 0.007034 -0.819025 0.008312 -0.042329 -0.522959 -0.292488 -0.276189 0.180101 0.220661 0.156099 0.160397 0.160509 0.159941 0.192435 0.169438 0.298251 0.196659 0.168842 0.198317 0.182085 0.180625 0.177515 0.176367 0.181508 0.195821 0.184425 0.168027 0.176771 -0.00000 4.54505980e-01 -1.88256915e+00 4.00306372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1552 -4.7850 1.0175 5.0265 -147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651 17.3013 -7.7519 -9.5494 16.9790 6.1210 -11.3651 119.5381 -44.2825 16.6311 -55.9484 43.7873 -25.5422 -49.9880 -18.0868 7.2762 12.7484 -13042.5837 -3129.7303 -1974.9886 679.4298 -76.0320 150.9654 -37.3841 103.8612 -36.1162 -2545.4306 -2755.2558 -894.7348 -86.6910 2.4065 -15.2244 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2123.5464015 5.651E-9 4.216E-6 10.7780194,-7.5604393,-3.2175801,2.7070464,13.4157576,-9.8412217 C01 [X(C21H21Cl2N3O3)] -0.7203054 -0.3722559 1.8037386 0.000000204 -0.000002215 -0.000001223 0.000004595 -0.000000915 0.000004962 0.000001545 0.000004716 0.000000097 0.000019009 0.000013505 0.000003749 0.000002023 -0.000000907 -0.000004117 -0.000027086 -0.000011951 -0.000001294 0.000006568 0.000005122 0.000003772 0.000002312 0.000002473 -0.000003697 -0.000001261 0.000000478 -0.000001770 0.000006759 0.000010974 -0.000003338 -0.000005200 0.000000927 0.000002676 -0.000001498 0.000003262 0.000002674 -0.000001804 -0.000002182 0.000002607 0.000002978 -0.000008586 0.000006520 -0.000000828 -0.000001419 -0.000000698 0.000001382 0.000003581 -0.000001006 0.000001164 0.000004198 0.000006536 -0.000004414 0.000000061 -0.000002457 -0.000004090 -0.000003398 -0.000000312 0.000000747 0.000000954 -0.000000296 -0.000000161 0.000000669 -0.000003561 0.000001174 -0.000000318 0.000002370 -0.000002425 -0.000002894 0.000003075 0.000002965 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0.000001595 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0484,1.5012,1.7514;-2.1739,-.3322,-2.5761;1.9551,1.015,1.7871;4.0889,-1.1971,2.1665;1.2851,-1.7393,-1.4636;2.9667,-1.7582,1.5938;.667,-2.621,.5298;.926,1.2128,.864;3.7377,.9642,.0329;3.5567,-.3734,-.3628;3.1797,1.5741,1.3028;4.5253,1.7974,-.7697;4.1598,-.8343,-1.5415;2.7329,-1.3443,.405;5.1408,1.327,-1.9255;4.9584,.0012,-2.3141;1.4992,-1.9256,-.2625;-3.6533,.6355,-.4502;-.1764,.6435,1.2246;-2.531,.4171,.4784;-1.2752,.8469,.2836;-4.8866,1.1168,.033;-3.6154,.3643,-1.8328;-.3598,-.1389,2.4937;-5.9915,1.3392,-.7773;-4.707,.5763,-2.6686;-5.8942,1.0685,-2.1383;-.5907,-3.1608,.0368;4.2328,-1.6584,3.5195;3.0531,2.6523,1.1659;3.876,1.4069,2.1283;4.6531,2.836,-.4811;4.0018,-1.8616,-1.846;5.7482,1.996,-2.5253;5.4234,-.3779,-3.2172;-2.7899,-.0925,1.4;-1.0162,1.4035,-.6104;.8959,-2.6989,1.5101;.5894,-.5291,2.8547;-1.0521,-.9676,2.3435;-.7782,.5119,3.2694;-6.9099,1.7223,-.3514;-4.6282,.3481,-3.7237;-6.7465,1.2365,-2.7857;-1.1164,-3.6271,.8694;-.4183,-3.9115,-.7391;-1.2144,-2.3683,-.3842;5.1504,-1.1959,3.8838;3.3834,-1.3333,4.126;4.326,-2.7473,3.5475; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization fenaminstrobin CONF114 octanol EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0484,1.5012,1.7514;-2.1739,-.3322,-2.5761;1.9551,1.015,1.7871;4.0889,-1.1971,2.1665;1.2851,-1.7393,-1.4636;2.9667,-1.7582,1.5938;.667,-2.621,.5298;.926,1.2128,.864;3.7377,.9642,.0329;3.5567,-.3734,-.3628;3.1797,1.5741,1.3028;4.5252,1.7974,-.7697;4.1598,-.8343,-1.5415;2.7329,-1.3443,.405;5.1408,1.327,-1.9255;4.9584,.0012,-2.3141;1.4992,-1.9256,-.2625;-3.6533,.6355,-.4502;-.1764,.6435,1.2246;-2.531,.4171,.4784;-1.2752,.8469,.2836;-4.8866,1.1168,.033;-3.6154,.3643,-1.8328;-.3598,-.1389,2.4937;-5.9916,1.3392,-.7773;-4.707,.5763,-2.6686;-5.8942,1.0685,-2.1383;-.5907,-3.1608,.0368;4.2328,-1.6584,3.5195;3.0531,2.6523,1.1659;3.876,1.4069,2.1283;4.6531,2.836,-.4811;4.0018,-1.8616,-1.846;5.7482,1.996,-2.5253;5.4234,-.3779,-3.2172;-2.7899,-.0925,1.4;-1.0162,1.4035,-.6104;.8959,-2.6989,1.5101;.5894,-.5291,2.8547;-1.0521,-.9676,2.3435;-.7782,.5119,3.2694;-6.9099,1.7223,-.3514;-4.6282,.3482,-3.7237;-6.7465,1.2365,-2.7857;-1.1164,-3.6271,.8694;-.4183,-3.9115,-.7391;-1.2144,-2.3683,-.3842;5.1504,-1.1959,3.8838;3.3834,-1.3333,4.126;4.326,-2.7473,3.5475; Optimization fenaminstrobin CONF114 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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/fenaminstrobin/octanol/CONF114/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 3 3 4 4 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 18 18 18 19 19 20 20 21 22 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 22 23 8 11 6 29 17 14 17 28 38 19 10 11 12 13 14 30 31 15 32 16 33 17 16 34 35 20 22 23 21 24 21 36 37 25 26 39 40 41 27 42 27 43 44 45 46 47 48 49 50 1.7682 1.7651 1.3966 1.4306 1.3791 1.4367 1.2342 1.2804 1.343 1.4548 1.0097 1.2921 1.4066 1.5153 1.3995 1.4019 1.4868 1.0942 1.0928 1.3914 1.0855 1.3903 1.0831 1.5184 1.3935 1.0845 1.0842 1.473 1.4093 1.4095 1.4609 1.5021 1.3416 1.0844 1.0845 1.3882 1.3911 1.0879 1.0902 1.0956 1.391 1.0824 1.3903 1.0823 1.0835 1.0895 1.0933 1.0928 1.0901 1.0932 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 6 4 17 17 28 3 10 10 11 9 9 13 3 3 3 9 9 30 9 9 15 10 10 16 6 6 10 12 12 16 13 13 15 5 5 7 20 20 22 8 8 21 18 18 21 19 19 20 1 1 18 2 2 18 19 19 19 39 39 40 22 22 27 23 23 27 25 25 26 7 7 7 45 45 46 4 4 4 48 48 49 3 4 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 14 28 38 38 19 11 12 12 13 14 14 9 30 31 30 31 31 15 32 32 16 33 33 10 17 17 16 34 34 15 35 35 7 14 14 22 23 23 21 24 24 21 36 36 20 37 37 18 25 25 18 26 26 39 40 41 40 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50 110.5851 109.9938 113.7395 121.8645 118.1772 119.7628 112.4453 124.8244 118.5074 116.6326 119.5863 123.1625 117.2478 116.2116 109.1755 103.2909 109.5309 109.6823 108.5997 121.6037 118.9089 119.487 121.1186 119.0428 119.8374 126.1166 115.6426 118.2384 119.6933 119.9093 120.3924 119.4697 119.9434 120.5828 123.0102 120.7262 116.2555 120.0827 124.7049 115.1921 113.6129 124.7154 121.6622 125.0414 115.062 119.8279 124.4646 115.0188 120.5067 119.1801 117.3598 123.4437 120.7333 116.6131 122.6086 111.1358 110.918 109.5918 109.0987 108.1416 107.8559 118.9615 120.1559 120.8818 119.6584 119.7617 120.5775 120.1253 119.9645 119.9094 108.4757 111.0338 110.7858 108.9379 109.236 108.3379 105.2395 110.436 110.6423 110.0209 110.0145 110.3739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 8 8 8 29 6 6 6 4 4 28 28 38 38 17 17 17 38 38 38 3 3 11 11 12 12 10 10 10 12 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 32 32 10 10 33 33 6 6 10 10 12 12 34 34 22 22 23 23 20 20 23 23 20 20 22 22 8 8 24 24 8 8 8 21 21 21 18 18 36 36 1 1 18 18 2 2 18 18 22 22 42 42 23 23 43 43 3 3 3 3 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 8 11 11 11 6 29 29 29 14 14 17 17 17 17 28 28 28 28 28 28 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 19 9 30 31 14 48 49 50 10 17 5 14 5 14 45 46 47 45 46 47 21 24 13 14 13 14 3 30 31 3 30 31 15 32 15 32 16 33 16 33 6 17 6 17 16 34 16 34 15 35 15 35 5 7 5 7 13 35 13 35 21 36 21 36 1 25 1 25 2 26 2 26 20 37 20 37 39 40 41 39 40 41 19 37 19 37 27 42 27 42 27 43 27 43 26 44 26 44 25 44 25 44 175.6596 -63.0297 61.4231 176.8356 176.7904 178.3335 -62.9689 59.537 1.0928 -179.477 -2.8087 176.1628 -177.7124 1.2592 -176.5476 63.7766 -56.6551 -1.7228 -121.3986 118.1697 179.3546 0.4674 -177.9382 2.7627 -0.1873 -179.4864 -29.8453 -154.1156 86.7859 152.3657 28.0954 -91.0031 -0.9961 178.7952 176.9385 -3.2701 1.3481 -179.0497 -179.3119 0.2904 -63.6975 116.8856 116.9881 -62.4288 1.0319 -179.7826 -178.7583 0.4272 -1.3223 179.4083 179.0785 -0.1908 -169.917 11.0863 9.5605 -169.4362 0.1357 179.4002 -179.0459 0.2187 -131.7495 45.2164 49.9719 -133.0623 1.9484 -179.566 -179.6154 -1.1298 1.9226 179.4004 -176.4314 1.0464 -176.1089 2.7473 2.8164 -178.3274 -24.2259 -145.7803 95.2417 156.972 35.4176 -83.5603 178.8647 0.0678 2.0331 -176.7639 178.9798 -0.7002 0.4685 -179.2115 177.2584 -2.1793 -0.3167 -179.7545 0.3457 -179.9802 -179.9767 -0.3026 -0.4179 179.9078 179.0152 -0.6591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00070 0.00274 0.00299 0.00386 0.00410 0.00540 0.00795 0.00988 0.01128 0.01355 0.01547 0.01617 0.01717 0.01762 0.01773 0.02083 0.02093 0.02122 0.02130 0.02144 0.02204 0.02292 0.02371 0.02450 0.02586 0.02683 0.02754 0.02770 0.02867 0.02953 0.03047 0.03064 0.03294 0.04393 0.04972 0.05454 0.05651 0.05676 0.05984 0.06054 0.06675 0.07412 0.08351 0.08402 0.08793 0.10400 0.10941 0.11005 0.11215 0.11569 0.11788 0.11918 0.12012 0.12115 0.12143 0.12257 0.12660 0.12822 0.13018 0.13100 0.13992 0.14675 0.14914 0.15324 0.15744 0.16338 0.16977 0.17412 0.17670 0.17900 0.17959 0.18558 0.18601 0.18663 0.18915 0.18929 0.19211 0.19242 0.19517 0.20262 0.21190 0.22764 0.22811 0.23353 0.23757 0.24050 0.24901 0.25395 0.25922 0.27179 0.27976 0.28328 0.29442 0.29823 0.31923 0.32630 0.32896 0.33056 0.33100 0.33237 0.33255 0.33647 0.33929 0.34082 0.34163 0.34540 0.34606 0.34779 0.34999 0.35293 0.35459 0.35601 0.35724 0.35745 0.35927 0.36124 0.36166 0.36237 0.36450 0.37065 0.38732 0.39123 0.39906 0.40788 0.41527 0.43887 0.44749 0.45416 0.45852 0.46211 0.46297 0.46852 0.47108 0.48337 0.49918 0.50036 0.51277 0.56686 0.61394 0.71058 0.72728 0.75571 1.24146 Angle between quadratic step and forces= 80.73 degrees. 1 2 0.00103629 0.00000055 0.00000031 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 D101 D102 3.34148 3.33562 2.63916 2.70342 2.60620 2.71495 2.33233 2.41953 2.53792 2.74914 1.90805 2.44176 2.65809 2.86347 2.64469 2.64928 2.80971 2.06768 2.06512 2.62943 2.05121 2.62725 2.04685 2.86944 2.63339 2.04941 2.04879 2.78354 2.66312 2.66348 2.76067 2.83861 2.53524 2.04922 2.04944 2.62327 2.62887 2.05591 2.06009 2.07034 2.62867 2.04539 2.62724 2.04530 2.04743 2.05892 2.06605 2.06505 2.06008 2.06590 2.06601 1.93007 1.91975 1.98513 2.12694 2.06258 2.09025 1.96254 2.17860 2.06834 2.03562 2.08717 2.14959 2.04636 2.02828 1.90547 1.80277 1.91167 1.91432 1.89542 2.12239 2.07535 2.08544 2.11392 2.07769 2.09156 2.20115 2.01834 2.06365 2.08904 2.09281 2.10124 2.08514 2.09341 2.10457 2.14693 2.10707 2.02904 2.09584 2.17651 2.01048 1.98292 2.17669 2.12341 2.18238 2.00821 2.09139 2.17232 2.00746 2.10324 2.08008 2.04831 2.15450 2.10719 2.03528 2.13992 1.93969 1.93588 1.91274 1.90413 1.88743 1.88244 2.07627 2.09712 2.10979 2.08843 2.09024 2.10447 2.09658 2.09378 2.09281 1.89326 1.93791 1.93358 1.90133 1.90653 1.89085 1.83678 1.92747 1.93107 1.92023 1.92012 1.92639 3.06584 -1.10008 1.07204 3.08636 3.08557 3.11251 -1.09902 1.03912 0.01907 -3.13246 -0.04902 3.07462 -3.10167 0.02198 -3.08134 1.11311 -0.98882 -0.03007 -2.11881 2.06245 3.13033 0.00816 -3.10561 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0.01801 -3.13781 -3.11991 0.00746 -0.02312 3.13123 3.12547 -0.00337 -2.96634 0.19273 0.16617 -2.95795 0.00239 3.13115 -3.12490 0.00385 -2.29893 0.78965 0.87261 -2.32199 0.03389 -3.13413 -3.13492 -0.01975 0.03366 3.13127 -3.07929 0.01832 -3.07275 0.04873 0.05005 -3.11166 -0.42354 -2.54504 1.66153 2.73900 0.61750 -1.45911 3.12156 0.00112 0.03533 -3.08512 3.12379 -0.01222 0.00817 -3.12784 3.09373 -0.03805 -0.00557 -3.13736 0.00606 -3.14122 -3.14116 -0.00525 -0.00729 3.13998 3.12441 -0.01150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.005667 0.001036 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.845238e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 809 A 780 A 780 1246 809 113 113 3097.3727324880 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 -0.0629380367 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.509264 0.000000 7.020529 6.156456 0.000000 9.536427 7.903316 3.096779 0.000000 7.807137 3.896437 4.313105 4.618754 0.000000 8.653994 6.771103 2.958297 1.379141 3.489450 0.000000 7.152013 4.791201 4.057206 4.051620 2.265614 2.676820 0.000000 6.046893 4.881676 1.396582 4.184214 3.776475 3.677519 3.857047 0.000000 8.968725 6.590481 2.501518 3.057276 3.945116 3.231530 4.746577 2.942461 0.000000 9.057109 6.143236 3.019047 2.712756 2.870102 2.468639 3.768082 3.307725 1.406602 0.000000 8.240640 6.880440 1.430588 3.041702 4.713933 3.351763 4.950734 2.324213 1.515281 2.590161 0.000000 9.904507 7.257867 3.708810 4.216520 4.846503 4.545129 6.008101 3.995648 1.399511 2.411687 2.481118 0.000000 10.054263 6.437196 4.399973 3.726342 3.014759 3.479529 4.436409 4.520355 2.427182 1.401938 3.853644 2.766757 0.000000 8.393972 5.829918 2.842773 2.227803 2.396669 1.280362 2.431786 3.164492 2.545042 1.486833 3.085828 3.802995 2.466736 0.000000 10.833807 7.528700 4.902026 4.921609 4.947959 5.160547 6.452154 5.055588 2.436323 2.800554 3.785415 1.391432 2.404385 4.285460 0.000000 10.904820 7.144875 5.183397 4.718889 4.152821 4.725943 5.777529 5.275242 2.815274 2.431652 4.326645 2.408114 1.390281 3.762561 1.393531 0.000000 7.659605 4.624169 3.613317 3.624539 1.234216 2.372272 1.343010 3.383326 3.667354 2.579287 4.185928 4.824474 3.147330 1.518440 5.158202 4.459639 0.000000 2.746372 2.764972 6.050191 8.375412 5.572759 7.330324 5.498268 4.799051 7.414113 7.280765 7.116447 8.266887 8.024707 6.740574 8.943848 8.833961 5.756997 0.000000 4.974900 4.403160 2.235616 4.739993 3.878263 3.972910 3.442569 1.292121 4.104100 4.182083 3.483586 5.235919 5.351421 3.617629 6.218043 6.269119 3.408726 3.859297 0.000000 3.022104 3.165338 4.711258 7.019832 4.794234 6.016755 4.411343 3.568336 6.308322 6.196141 5.884742 7.297554 7.100173 5.551279 8.091012 8.003925 4.720105 1.472985 2.480377 0.000000 4.101189 3.221236 3.567045 6.041219 4.036954 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11.449189 5.987980 1.093229 4.975561 3.426720 6.341997 6.027174 7.804941 7.680967 6.861504 7.020077 3.859495 3.173236 4.794261 4.632281 11.633405 11.341564 12.529623 6.009583 6.691058 6.523275 1.788748 0.000000 10.447776 9.250943 4.782803 2.089690 5.947651 2.577367 4.744567 5.868893 5.145357 4.638768 5.002760 6.271650 5.439236 3.792343 6.871576 6.504879 4.814797 9.544391 6.096331 8.151771 7.412490 10.590313 10.084411 5.465456 11.910307 11.457847 12.302061 6.055635 1.093283 6.037215 4.412983 6.892775 5.475371 7.835902 7.251207 7.892738 7.940899 3.989846 4.400288 5.791462 6.062445 12.705281 11.942765 13.363414 6.129057 6.499167 6.804248 1.788723 1.795169 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0058,-2.2793,-.9122;2.4234,2.3194,.6799;-1.9584,-1.5029,-1.3428;-4.397,-1.6718,.5585;-1.2961,1.5934,1.5858;-3.3018,-1.2456,1.2802;-1.0316,-.4753,2.4711;-.8139,-.7031,-1.3731;-3.5207,.447,-1.4638;-3.4757,.7929,-.1012;-3.0344,-.8677,-2.0394;-4.0938,1.3523,-2.3642;-3.9969,2.0251,.3177;-2.8813,-.0847,.9415;-4.6312,2.563,-1.9382;-4.584,2.902,-.5874;-1.6682,.4223,1.7011;3.7672,.0537,-.16;.1547,-1.2015,-.678;2.5276,-.741,-.1215;1.3706,-.392,-.7041;4.9906,-.5615,-.493;3.8509,1.4257,.1516;.0867,-2.4981,.0774;6.2002,.1178,-.5417;5.049,2.1317,.1125;6.223,1.4753,-.2392;.1909,-.1436,3.1866;-4.754,-3.0072,.9501;-2.7507,-.7259,-3.0866;-3.8361,-1.6088,-1.9928;-4.1142,1.1006,-3.4199;-3.9436,2.2893,1.3668;-5.0718,3.2426,-2.6594;-4.9896,3.8459,-.2411;2.6098,-1.6961,.3853;1.2914,.5367,-1.2585;-1.3788,-1.4233,2.4846;-.9409,-2.7527,.328;.675,-2.446,.9937;.4972,-3.3048,-.5399;7.107,-.4054,-.8166;5.0609,3.1841,.3646;7.1582,2.0215,-.2724;.5516,-1.041,3.6883;.0093,.6326,3.9348;.9583,.2164,2.497;-5.6371,-3.2525,.36;-3.9433,-3.7028,.7176;-4.9939,-3.045,2.0161; 0.2580944 0.0790342 0.0732965 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= 780 RedAO= T EigKep= 1.03D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 9.20D-07 NBFU= 775 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= 795 794 795 795 795 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54640150576 -2123.54640150573 0.000000000035 -2123.54640151 2 2.116338311617e+03 -1.118815691078e+04 3.850962098814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15538 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 730000000 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= 7.48D-14 1.00D-09 XBig12= 4.67D+02 1.32D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.48D-14 1.00D-09 XBig12= 8.31D+01 1.16D+00. 150 vectors produced by pass 2 Test12= 7.48D-14 1.00D-09 XBig12= 9.43D-01 9.38D-02. 150 vectors produced by pass 3 Test12= 7.48D-14 1.00D-09 XBig12= 4.75D-03 6.08D-03. 150 vectors produced by pass 4 Test12= 7.48D-14 1.00D-09 XBig12= 1.23D-05 2.47D-04. 139 vectors produced by pass 5 Test12= 7.48D-14 1.00D-09 XBig12= 2.30D-08 1.21D-05. 67 vectors produced by pass 6 Test12= 7.48D-14 1.00D-09 XBig12= 3.87D-11 5.10D-07. 3 vectors produced by pass 7 Test12= 7.48D-14 1.00D-09 XBig12= 6.04D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 959 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 444.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 528.372 -2.557 459.339 44.996 5.462 344.890 554.359 -7.136 528.007 48.319 8.888 395.661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80810.200S Wed May 4 11:33:11 2022 -101.56335 -101.55811 -19.18259 -19.17181 -19.09965 -14.38138 -14.36528 -14.34132 -10.28473 -10.25197 -10.25188 -10.23116 -10.22519 -10.22412 -10.21793 -10.21524 -10.19588 -10.19570 -10.19349 -10.19337 -10.19287 -10.19234 -10.19135 -10.18779 -10.17925 -10.17724 -10.17585 -10.17457 -10.16804 -9.47800 -9.47300 -7.24247 -7.23758 -7.23298 -7.23246 -7.22793 -7.22730 -1.11175 -1.09771 -1.04920 -0.93298 -0.91788 -0.90054 -0.89331 -0.87957 -0.86155 -0.83283 -0.81129 -0.77501 -0.76383 -0.75279 -0.74133 -0.72868 -0.72273 -0.69260 -0.68351 -0.64983 -0.63535 -0.61190 -0.61068 -0.60431 -0.58883 -0.57383 -0.54996 -0.53589 -0.52932 -0.52634 -0.50949 -0.49795 -0.49552 -0.48960 -0.47987 -0.47006 -0.46800 -0.46610 -0.46028 -0.45550 -0.44786 -0.44464 -0.44253 -0.43566 -0.43476 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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 Cl O O O N N N 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 0.426928 0.491822 0.116338 0.182317 -0.332404 -0.370756 -0.084241 -0.346867 0.741977 -0.149238 -0.134953 -0.212818 -0.189053 -0.112888 -0.166775 -0.299592 -0.680829 -0.038136 0.294996 -0.689979 -0.410417 0.017418 0.007034 -0.819025 0.008312 -0.042329 -0.522959 -0.292488 -0.276189 0.180101 0.220661 0.156099 0.160397 0.160509 0.159941 0.192435 0.169438 0.298251 0.196659 0.168842 0.198317 0.182085 0.180625 0.177515 0.176367 0.181508 0.195821 0.184425 0.168027 0.176771 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.426928 0.491822 0.116338 0.182317 -0.332404 -0.370756 0.214009 -0.346867 0.741977 -0.149238 0.265809 -0.056719 -0.028655 -0.112888 -0.006266 -0.139651 -0.680829 -0.038136 0.294996 -0.497544 -0.240979 0.017418 0.007034 -0.255207 0.190397 0.138297 -0.345444 0.261208 0.253034 0.00000 4.54506390e-01 -1.88256884e+00 4.00306388e-01 5.28371717e+02 -2.55734091e+00 4.59339463e+02 4.49957360e+01 5.46181682e+00 3.44890226e+02 -7.9467 -0.0013 -0.0011 -0.0008 4.3824 5.0706 12.6616 20.6968 32.0652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5255 20.6867 31.9992 37.3148 45.2232 48.3519 60.7571 66.2125 75.2536 82.6933 92.0888 108.3532 115.0891 116.6133 126.7788 142.9387 155.7938 170.4543 176.9725 194.1184 194.9380 207.0713 243.1625 255.1299 260.7989 274.7238 299.3174 309.1150 313.0615 325.1211 353.5811 373.6471 379.4259 396.9714 410.1214 420.5876 441.4087 458.3309 483.3220 493.5174 506.3745 517.1702 531.5130 549.9835 568.8975 590.2390 605.1268 625.5837 645.2718 699.2633 724.0886 735.7550 742.8506 763.8532 765.2419 786.0575 786.6879 805.6969 843.5125 855.1316 867.1759 883.3971 886.1365 915.6965 930.5724 938.0938 970.1036 993.6746 997.4099 1001.1577 1006.6348 1022.5462 1038.5416 1048.0012 1051.0239 1060.3832 1078.9601 1082.9318 1100.5269 1107.2096 1149.5073 1152.0705 1169.5808 1170.3290 1189.1130 1190.9727 1212.0578 1214.9221 1219.1220 1238.1760 1242.8042 1283.9909 1289.1020 1300.4321 1306.7750 1316.6809 1325.8498 1344.7748 1353.2184 1402.3875 1412.1301 1452.5974 1453.9478 1460.6001 1461.5440 1463.0223 1464.1743 1469.4806 1473.0628 1473.7024 1487.1213 1490.5867 1498.4004 1521.4232 1549.2464 1583.9325 1609.4620 1614.8093 1637.8386 1639.8290 1657.9294 1682.5828 1685.7422 3027.4745 3034.1500 3036.5160 3039.6199 3090.1558 3092.1870 3102.8766 3107.5108 3136.3891 3140.6995 3149.7117 3160.4409 3169.1056 3172.8291 3178.8923 3184.8550 3187.0403 3196.4227 3203.2287 3209.1042 3614.2935 8.9717 6.1269 4.0543 6.3738 6.7920 7.2588 4.2565 4.0733 4.2088 1.3369 4.2849 2.9061 1.4215 3.1545 2.6625 2.5515 3.9467 3.3010 5.5421 2.4294 3.5098 3.9904 5.4911 5.2228 5.1820 3.7951 3.7940 4.7554 3.7486 4.7630 3.6859 4.3065 5.4101 8.6979 7.8233 8.7848 4.1196 4.1272 4.4180 1.2409 3.6916 3.6354 5.3950 4.2712 3.6042 5.3961 5.3287 6.9674 5.9797 3.8837 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Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenaminstrobin CONF114 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 809 A 780 A 780 1246 809 113 113 3097.3727324880 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 -0.0629380367 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.509264 0.000000 7.020529 6.156456 0.000000 9.536427 7.903316 3.096779 0.000000 7.807137 3.896437 4.313105 4.618754 0.000000 8.653994 6.771103 2.958297 1.379141 3.489450 0.000000 7.152013 4.791201 4.057206 4.051620 2.265614 2.676820 0.000000 6.046893 4.881676 1.396582 4.184214 3.776475 3.677519 3.857047 0.000000 8.968725 6.590481 2.501518 3.057276 3.945116 3.231530 4.746577 2.942461 0.000000 9.057109 6.143236 3.019047 2.712756 2.870102 2.468639 3.768082 3.307725 1.406602 0.000000 8.240640 6.880440 1.430588 3.041702 4.713933 3.351763 4.950734 2.324213 1.515281 2.590161 0.000000 9.904507 7.257867 3.708810 4.216520 4.846503 4.545129 6.008101 3.995648 1.399511 2.411687 2.481118 0.000000 10.054263 6.437196 4.399973 3.726342 3.014759 3.479529 4.436409 4.520355 2.427182 1.401938 3.853644 2.766757 0.000000 8.393972 5.829918 2.842773 2.227803 2.396669 1.280362 2.431786 3.164492 2.545042 1.486833 3.085828 3.802995 2.466736 0.000000 10.833807 7.528700 4.902026 4.921609 4.947959 5.160547 6.452154 5.055588 2.436323 2.800554 3.785415 1.391432 2.404385 4.285460 0.000000 10.904820 7.144875 5.183397 4.718889 4.152821 4.725943 5.777529 5.275242 2.815274 2.431652 4.326645 2.408114 1.390281 3.762561 1.393531 0.000000 7.659605 4.624169 3.613317 3.624539 1.234216 2.372272 1.343010 3.383326 3.667354 2.579287 4.185928 4.824474 3.147330 1.518440 5.158202 4.459639 0.000000 2.746372 2.764972 6.050191 8.375412 5.572759 7.330324 5.498268 4.799051 7.414113 7.280765 7.116447 8.266887 8.024707 6.740574 8.943848 8.833961 5.756997 0.000000 4.974900 4.403160 2.235616 4.739993 3.878263 3.972910 3.442569 1.292121 4.104100 4.182083 3.483586 5.235919 5.351421 3.617629 6.218043 6.269119 3.408726 3.859297 0.000000 3.022104 3.165338 4.711258 7.019832 4.794234 6.016755 4.411343 3.568336 6.308322 6.196141 5.884742 7.297554 7.100173 5.551279 8.091012 8.003925 4.720105 1.472985 2.480377 0.000000 4.101189 3.221236 3.567045 6.041219 4.036954 5.147564 3.982386 2.305640 5.020535 5.025302 4.627429 5.971436 5.974625 4.569572 6.802664 6.805970 3.960081 2.497765 1.460886 1.341592 0.000000 1.768234 4.033157 7.063760 9.511292 6.963306 8.507441 6.712701 5.872505 8.625661 8.582871 8.178387 9.470514 9.387353 8.015740 10.219090 10.182231 7.079640 1.409262 4.881570 2.497341 3.630142 0.000000 4.023977 1.765133 6.675164 8.819727 5.345704 7.718228 5.729979 5.349450 7.609747 7.358183 7.580751 8.333868 7.872369 6.944619 8.809454 8.594949 5.819627 1.409454 4.610012 2.553489 3.191957 2.379816 0.000000 5.022362 5.388099 2.681405 4.584508 4.574706 3.807620 3.327513 2.477233 4.905366 4.853191 4.108610 6.185766 6.098608 3.921815 7.206670 7.170680 3.774218 4.484835 1.502127 3.014073 2.587341 5.303152 5.437881 0.000000 2.703671 4.539197 8.356517 10.803405 7.930862 9.770731 7.856725 7.110740 9.770135 9.709422 9.407078 10.526781 10.409479 9.204084 11.191464 11.137941 8.187475 2.463603 6.189307 3.795053 4.859217 1.388172 2.776820 6.678376 0.000000 4.528599 2.692761 8.026891 10.192703 6.536067 9.083235 7.023715 6.679507 8.874823 8.631761 8.886391 9.504329 9.048787 8.275786 9.904386 9.689043 7.110964 2.456647 5.973989 3.829389 4.535047 2.761020 1.391140 6.786712 2.410203 0.000000 4.003957 3.999331 8.776301 11.105188 7.738328 10.021718 7.986253 7.453146 9.874106 9.723657 9.717564 10.534162 10.249814 9.312173 11.040101 10.906366 8.194197 2.838723 6.646995 4.310714 5.220128 2.394169 2.404622 7.317256 1.391031 1.390278 0.000000 6.674194 4.163417 5.194484 5.503713 2.791161 4.128847 1.454780 4.702450 5.979239 5.012997 6.183673 7.169920 5.520044 3.805538 7.539354 6.805743 2.446000 4.901904 4.006910 4.093980 4.073233 6.062322 5.006984 3.901497 7.076801 6.182901 7.123485 0.000000 9.962501 8.942093 3.916126 1.436691 5.790241 2.306744 4.751855 5.121572 4.390872 4.144934 4.058544 5.515948 5.128115 3.471064 6.275749 6.108315 4.674134 9.122085 5.477827 7.701000 6.861910 10.149930 9.712494 4.945060 11.488519 11.099895 11.916485 6.136248 0.000000 8.203852 7.087423 2.066898 4.109898 5.415383 4.432032 5.822844 2.586076 2.145191 3.427083 1.094167 2.577708 4.550853 4.080884 3.958756 4.771633 5.041020 7.187192 3.803755 6.054048 4.771991 8.165812 7.661305 4.604571 9.343793 8.901331 9.668509 6.953001 5.051014 0.000000 8.932900 7.858556 1.989887 2.612922 5.432596 3.336211 5.392288 3.215356 2.146106 3.078425 1.092817 2.995417 4.309310 3.441663 4.247281 4.783530 4.740309 7.995911 4.221547 6.689676 5.500092 9.014293 8.538006 4.523869 10.286672 9.867564 10.666502 6.722344 3.385078 1.776010 0.000000 10.044209 7.812460 3.967365 4.857329 5.765603 5.315631 6.832974 4.281967 2.146058 3.393549 2.635493 1.085453 3.852052 4.684736 2.145028 3.389504 5.715584 8.593041 5.571455 7.640935 6.299683 9.707035 8.735217 6.544419 10.753483 9.874436 10.822004 7.982947 6.031637 2.303568 3.074909 0.000000 10.303228 6.403979 5.065928 4.068095 2.746169 3.593679 4.164329 5.124104 3.403738 2.147788 4.732343 3.849825 1.083147 2.635304 3.386914 2.145824 2.962237 8.172232 5.758658 7.298848 6.302246 9.560614 7.935759 6.389429 10.547728 9.080973 10.324809 5.130694 5.374288 5.508792 5.147221 4.935043 0.000000 11.623339 8.257227 5.826394 5.912881 5.915948 6.228802 7.514533 5.945915 3.413340 3.884998 4.629252 2.148744 3.391344 5.369906 1.084503 2.155749 6.209138 9.723452 7.140900 8.947663 7.651025 10.973458 9.529831 8.188806 11.887316 10.552151 11.685650 8.563777 7.224292 4.617285 5.050559 2.466498 4.288638 0.000000 11.742072 7.624374 6.245952 5.606784 4.696131 5.575517 6.457108 6.277903 3.899418 3.410606 5.410597 3.395356 2.147800 4.614416 2.157484 1.084175 5.150273 9.543060 7.220163 8.806921 7.656797 10.912994 9.174213 8.131238 11.798388 10.190038 11.460506 7.382579 6.959858 5.831898 5.844094 4.290449 2.470353 2.493814 0.000000 2.786489 4.030691 4.887896 7.008892 5.245753 5.995879 4.370425 3.974787 6.752397 6.592755 6.198557 7.860685 7.582853 5.749600 8.716079 8.592964 4.951738 2.167683 2.720754 1.084402 2.103103 2.779788 3.367643 2.665233 4.128092 4.547116 4.848087 4.013576 7.500841 6.459801 6.871123 8.216605 7.732585 9.626419 9.426393 0.000000 4.673987 2.866535 3.837766 6.366851 3.987732 5.542535 4.508922 2.445948 4.817362 4.912247 4.614672 5.557764 5.715399 4.757919 6.296441 6.369115 4.187072 2.751316 2.156494 2.110275 1.084519 3.933940 3.054425 3.527866 4.978515 4.306101 5.122567 4.629567 7.347416 4.612431 5.606661 5.848973 6.113009 7.055166 7.171984 3.070110 0.000000 7.282466 5.632205 3.871924 3.589053 3.148838 2.275993 1.009698 3.964800 4.865838 3.999389 4.849407 6.211808 4.841636 2.535890 6.784580 6.198303 2.025785 5.971343 3.521786 4.745250 4.334836 7.083675 6.396076 3.016276 8.305148 7.718886 8.579581 2.143413 4.031792 5.779859 5.110819 6.979693 4.648734 7.865789 6.944929 4.515566 4.998286 0.000000 6.093021 6.096596 2.321443 3.628489 4.538357 2.958400 3.128498 2.666542 4.483792 4.379596 3.679809 5.834376 5.671566 3.355589 6.856451 6.788655 3.534774 5.502711 2.149080 4.034734 3.461304 6.376325 6.360113 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7.102498 5.707389 4.153647 7.511330 6.887886 2.752127 3.869857 3.568836 3.199334 3.284412 5.079834 3.915396 3.739343 6.059797 5.107595 6.065378 1.092777 6.739056 6.769079 6.817372 7.843572 5.440807 8.491688 7.486513 3.293095 3.783799 2.854985 4.138448 3.070599 4.672719 7.012332 5.494110 7.026093 1.779259 1.772361 0.000000 10.762765 9.804129 4.415166 2.018880 6.620446 3.213768 5.777607 5.724190 4.635907 4.609782 4.268284 5.568359 5.526805 4.238863 6.333532 6.315398 5.572723 9.982133 6.231305 8.555810 7.643439 10.996248 10.580723 5.780285 12.340777 11.968421 12.781811 7.184752 1.090150 5.156930 3.388299 5.962888 5.881583 7.184906 7.153168 8.392488 8.061166 5.098395 4.722898 6.394921 6.200190 13.111153 12.485104 13.854036 7.366737 7.730203 7.752427 0.000000 9.207038 8.763825 3.609021 2.087113 5.984322 2.601199 4.687242 4.812744 4.707260 4.593592 4.057724 5.922338 5.742156 3.777471 6.840120 6.762929 4.812513 8.621734 4.999826 7.165851 6.420292 9.547182 9.347328 4.254746 10.912145 10.736349 11.449189 5.987980 1.093229 4.975561 3.426720 6.341997 6.027174 7.804941 7.680967 6.861504 7.020077 3.859495 3.173236 4.794261 4.632281 11.633405 11.341564 12.529623 6.009583 6.691058 6.523275 1.788748 0.000000 10.447776 9.250943 4.782803 2.089690 5.947651 2.577367 4.744567 5.868893 5.145357 4.638768 5.002760 6.271650 5.439236 3.792343 6.871576 6.504879 4.814797 9.544391 6.096331 8.151771 7.412490 10.590313 10.084411 5.465456 11.910307 11.457847 12.302061 6.055635 1.093283 6.037215 4.412983 6.892775 5.475371 7.835902 7.251207 7.892738 7.940899 3.989846 4.400288 5.791462 6.062445 12.705281 11.942765 13.363414 6.129057 6.499167 6.804248 1.788723 1.795169 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0058,-2.2793,-.9122;2.4234,2.3194,.6799;-1.9584,-1.5029,-1.3428;-4.397,-1.6718,.5585;-1.2961,1.5934,1.5858;-3.3018,-1.2456,1.2802;-1.0316,-.4753,2.4711;-.8139,-.7031,-1.3731;-3.5207,.447,-1.4638;-3.4757,.7929,-.1012;-3.0344,-.8677,-2.0394;-4.0938,1.3523,-2.3642;-3.9969,2.0251,.3177;-2.8813,-.0847,.9415;-4.6312,2.563,-1.9382;-4.584,2.902,-.5874;-1.6682,.4223,1.7011;3.7672,.0537,-.16;.1547,-1.2015,-.678;2.5276,-.741,-.1215;1.3706,-.392,-.7041;4.9906,-.5615,-.493;3.8509,1.4257,.1516;.0867,-2.4981,.0774;6.2002,.1178,-.5417;5.049,2.1317,.1125;6.223,1.4753,-.2392;.1909,-.1436,3.1866;-4.754,-3.0072,.9501;-2.7507,-.7259,-3.0866;-3.8361,-1.6088,-1.9928;-4.1142,1.1006,-3.4199;-3.9436,2.2893,1.3668;-5.0718,3.2426,-2.6594;-4.9896,3.8459,-.2411;2.6098,-1.6961,.3853;1.2914,.5367,-1.2585;-1.3788,-1.4233,2.4846;-.9409,-2.7527,.328;.675,-2.446,.9937;.4972,-3.3048,-.5399;7.107,-.4054,-.8166;5.0609,3.1841,.3646;7.1582,2.0215,-.2724;.5516,-1.041,3.6883;.0093,.6326,3.9348;.9583,.2164,2.497;-5.6371,-3.2525,.36;-3.9433,-3.7028,.7176;-4.9939,-3.045,2.0161; 0.2580944 0.0790342 0.0732965 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= 780 RedAO= T EigKep= 1.03D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 9.20D-07 NBFU= 775 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= 795 794 795 795 795 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54640150582 -2123.54640151 1 2.116338311957e+03 -1.118815691137e+04 3.850962099060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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. PT604.300S Wed May 4 11:34:30 2022 -101.56335 -101.55811 -19.18259 -19.17181 -19.09965 -14.38138 -14.36528 -14.34132 -10.28473 -10.25197 -10.25188 -10.23116 -10.22519 -10.22412 -10.21793 -10.21524 -10.19588 -10.19570 -10.19349 -10.19337 -10.19287 -10.19234 -10.19135 -10.18779 -10.17925 -10.17724 -10.17585 -10.17457 -10.16804 -9.47800 -9.47300 -7.24247 -7.23758 -7.23298 -7.23246 -7.22793 -7.22730 -1.11175 -1.09771 -1.04920 -0.93298 -0.91788 -0.90054 -0.89331 -0.87957 -0.86155 -0.83283 -0.81129 -0.77501 -0.76383 -0.75279 -0.74133 -0.72868 -0.72273 -0.69260 -0.68351 -0.64983 -0.63535 -0.61190 -0.61068 -0.60431 -0.58883 -0.57383 -0.54996 -0.53589 -0.52932 -0.52634 -0.50949 -0.49795 -0.49552 -0.48960 -0.47987 -0.47006 -0.46800 -0.46610 -0.46028 -0.45550 -0.44786 -0.44464 -0.44253 -0.43566 -0.43476 -0.42259 -0.41977 -0.41626 -0.41064 -0.39969 -0.39625 -0.39248 -0.38995 -0.38639 -0.38018 -0.37610 -0.37520 -0.37101 -0.36501 -0.36233 -0.35482 -0.35035 -0.33020 -0.32909 -0.32478 -0.30919 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1.60184 1.61085 1.61447 1.63195 1.63499 1.64988 1.65540 1.66087 1.66631 1.66945 1.67583 1.68090 1.68200 1.69782 1.69902 1.70815 1.71174 1.71664 1.72186 1.73242 1.74316 1.75142 1.75670 1.75705 1.76637 1.77502 1.78500 1.78607 1.79611 1.79855 1.80084 1.80683 1.81672 1.82542 1.84202 1.86305 1.86946 1.87686 1.88580 1.88706 1.89904 1.90018 1.90545 1.90986 1.91703 1.92403 1.92634 1.92778 1.93641 1.94217 1.95508 1.96464 1.96777 1.97197 1.97604 1.99104 1.99246 1.99843 2.00473 2.00969 2.01534 2.01711 2.02259 2.03614 2.04721 2.06210 2.07488 2.08533 2.10191 2.10455 2.10872 2.11514 2.12718 2.13120 2.14668 2.15564 2.16338 2.17018 2.18396 2.19506 2.20409 2.21075 2.22278 2.23590 2.24186 2.25597 2.26186 2.27445 2.28593 2.29593 2.30805 2.31636 2.32830 2.34089 2.34391 2.34703 2.35387 2.36748 2.37614 2.39629 2.41070 2.42440 2.42648 2.43278 2.43675 2.44626 2.46212 2.48255 2.49194 2.49813 2.50270 2.51319 2.51798 2.52784 2.53459 2.54011 2.54702 2.55896 2.56353 2.57334 2.57433 2.58998 2.59744 2.61022 2.61741 2.61986 2.62468 2.63595 2.64929 2.65352 2.66302 2.66858 2.68601 2.68696 2.69314 2.69528 2.70504 2.71042 2.71344 2.72409 2.73357 2.74127 2.75534 2.75976 2.76395 2.76767 2.77166 2.78047 2.78425 2.78736 2.79036 2.79447 2.80594 2.81420 2.81747 2.82613 2.83053 2.83577 2.84115 2.85638 2.86363 2.87289 2.89389 2.89973 2.91867 2.93107 2.93884 2.94642 2.95049 2.96430 2.97314 2.98388 2.99021 3.00237 3.01275 3.02447 3.03486 3.04395 3.05110 3.06870 3.07390 3.08103 3.09460 3.10721 3.12961 3.13495 3.14285 3.15164 3.16691 3.17799 3.20162 3.21231 3.22011 3.23752 3.25824 3.27565 3.28341 3.32067 3.35475 3.35680 3.36324 3.38816 3.39591 3.40120 3.43332 3.44780 3.45071 3.52957 3.54726 3.55500 3.56684 3.59056 3.60737 3.61992 3.64731 3.66222 3.69759 3.71872 3.78378 3.78558 3.79638 3.82011 3.82870 3.83827 3.85179 3.86816 3.89117 3.94158 3.96746 3.98154 4.01731 4.03471 4.03818 4.03927 4.04827 4.07126 4.09040 4.09945 4.11588 4.12975 4.19507 4.28450 4.30200 4.34652 4.36359 4.41166 4.51123 4.70915 4.79979 4.81832 4.85559 4.88465 5.00803 5.08806 5.14234 5.20195 5.31771 5.47997 5.50359 5.75553 5.78842 5.87674 9.79367 9.84988 23.46909 23.62966 23.81203 23.85893 23.87554 23.88521 23.91866 23.92907 23.93087 23.94497 23.95874 23.98071 23.99253 24.00797 24.03145 24.05812 24.08318 24.09909 24.15948 24.19147 24.23705 25.85860 25.95962 26.20678 26.36584 26.62862 26.80161 35.55764 35.60257 35.67032 49.93062 49.97422 50.07005 215.79070 215.85547 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 Cl O O O N N N 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 0.426928 0.491822 0.116338 0.182317 -0.332403 -0.370756 -0.084241 -0.346867 0.741977 -0.149238 -0.134953 -0.212818 -0.189053 -0.112888 -0.166775 -0.299592 -0.680829 -0.038136 0.294996 -0.689979 -0.410417 0.017418 0.007034 -0.819025 0.008312 -0.042329 -0.522959 -0.292488 -0.276189 0.180101 0.220661 0.156099 0.160397 0.160509 0.159941 0.192435 0.169438 0.298251 0.196659 0.168842 0.198317 0.182085 0.180625 0.177515 0.176367 0.181508 0.195821 0.184425 0.168027 0.176771 -0.00000 1.1552 -4.7850 1.0175 5.0265 -147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651 17.3013 -7.7519 -9.5494 16.9790 6.1210 -11.3651 119.5381 -44.2825 16.6311 -55.9485 43.7873 -25.5423 -49.9880 -18.0868 7.2762 12.7484 -13042.5837 -3129.7303 -1974.9886 679.4298 -76.0319 150.9654 -37.3841 103.8612 -36.1162 -2545.4307 -2755.2559 -894.7348 -86.6910 2.4065 -15.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Wavefunction fenaminstrobin CONF114 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.5464015 RMSD=4.947e-09 Dipole=-0.7203059,-0.3722559,1.8037381 Quadrupole=10.7780206,-7.5604402,-3.2175805,2.7070479,13.415755,-9.8412201 PG=C01 [X(C21H21Cl2N3O3)] 0 -5.048435957 1.5011932716 1.7513687416 0 -2.1738600683 -0.3322446485 -2.5761367075 0 1.9551468451 1.0150125068 1.7871361801 0 4.0888753728 -1.1970733474 2.1665009567 0 1.2851335617 -1.7393409895 -1.4636320623 0 2.9667365483 -1.7582247866 1.5938373989 0 0.6670179094 -2.6210075599 0.5297584764 0 0.9260307176 1.2127933872 0.8639648615 0 3.7377142305 0.9642278955 0.0328656947 0 3.5566505443 -0.3733827322 -0.3627908827 0 3.1796636411 1.5740826893 1.3028000879 0 4.5252500456 1.7974312972 -0.7697487411 0 4.1597733752 -0.8342661808 -1.5414594475 0 2.7329187124 -1.3442625461 0.4050183318 0 5.1408476519 1.3269965042 -1.9255230368 0 4.9584171272 0.0012333166 -2.3141101968 0 1.4991620179 -1.9256070641 -0.2624718646 0 -3.6533399568 0.6355442331 -0.4502027569 0 -0.1764178304 0.6435024019 1.2246477841 0 -2.5310191336 0.4170629038 0.4784241827 0 -1.2751822054 0.8469421914 0.2836284913 0 -4.8865979664 1.11676835 0.0330329702 0 -3.615358901 0.3643322607 -1.8327950321 0 -0.3598266092 -0.1389194903 2.4937269926 0 -5.991549928 1.3391968741 -0.7772932357 0 -4.7070492702 0.5762501491 -2.6686023172 0 -5.8941765876 1.06852537 -2.1382574509 0 -0.5907492813 -3.1607794536 0.0367533687 0 4.2328464274 -1.6584006493 3.5194717621 0 3.0531364513 2.6522526045 1.1659016677 0 3.8760112528 1.4068832644 2.1282654731 0 4.6531375034 2.8359611533 -0.481117359 0 4.0018003235 -1.8616450188 -1.8459996543 0 5.7481796183 1.995952824 -2.525348903 0 5.4233805249 -0.3778597119 -3.2171791942 0 -2.7898559609 -0.0925021616 1.3999849214 0 -1.0162480912 1.4035387056 -0.610426555 0 0.895921244 -2.6988906541 1.510078857 0 0.5894315346 -0.5290837763 2.8546966714 0 -1.0520904343 -0.9675539437 2.3434971288 0 -0.7782173295 0.5119452066 3.2693610328 0 -6.9098794149 1.7223405308 -0.3513746286 0 -4.6281851991 0.3481495276 -3.7236755672 0 -6.7464769476 1.2365068462 -2.7857470917 0 -1.1163616954 -3.6271149636 0.8694257207 0 -0.418324981 -3.9115087 -0.7391317062 0 -1.2144009108 -2.3682884853 -0.3841713993 0 5.1503524111 -1.195941665 3.883807634 0 3.3834132742 -1.3333070659 4.126042585 0 4.3259836691 -2.7473482989 3.5475264255 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0484,1.5012,1.7514;-2.1739,-.3322,-2.5761;1.9551,1.015,1.7871;4.0889,-1.1971,2.1665;1.2851,-1.7393,-1.4636;2.9667,-1.7582,1.5938;.667,-2.621,.5298;.926,1.2128,.864;3.7377,.9642,.0329;3.5567,-.3734,-.3628;3.1797,1.5741,1.3028;4.5252,1.7974,-.7697;4.1598,-.8343,-1.5415;2.7329,-1.3443,.405;5.1408,1.327,-1.9255;4.9584,.0012,-2.3141;1.4992,-1.9256,-.2625;-3.6533,.6355,-.4502;-.1764,.6435,1.2246;-2.531,.4171,.4784;-1.2752,.8469,.2836;-4.8866,1.1168,.033;-3.6154,.3643,-1.8328;-.3598,-.1389,2.4937;-5.9916,1.3392,-.7773;-4.707,.5763,-2.6686;-5.8942,1.0685,-2.1383;-.5907,-3.1608,.0368;4.2328,-1.6584,3.5195;3.0531,2.6523,1.1659;3.876,1.4069,2.1283;4.6531,2.836,-.4811;4.0018,-1.8616,-1.846;5.7482,1.996,-2.5253;5.4234,-.3779,-3.2172;-2.7899,-.0925,1.4;-1.0162,1.4035,-.6104;.8959,-2.6989,1.5101;.5894,-.5291,2.8547;-1.0521,-.9676,2.3435;-.7782,.5119,3.2694;-6.9099,1.7223,-.3514;-4.6282,.3482,-3.7237;-6.7465,1.2365,-2.7857;-1.1164,-3.6271,.8694;-.4183,-3.9115,-.7391;-1.2144,-2.3683,-.3842;5.1504,-1.1959,3.8838;3.3834,-1.3333,4.126;4.326,-2.7473,3.5475; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fenaminstrobin CONF114 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 809 A 780 A 780 1246 809 113 113 3097.3727324880 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 -0.0629380367 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.509264 0.000000 7.020529 6.156456 0.000000 9.536427 7.903316 3.096779 0.000000 7.807137 3.896437 4.313105 4.618754 0.000000 8.653994 6.771103 2.958297 1.379141 3.489450 0.000000 7.152013 4.791201 4.057206 4.051620 2.265614 2.676820 0.000000 6.046893 4.881676 1.396582 4.184214 3.776475 3.677519 3.857047 0.000000 8.968725 6.590481 2.501518 3.057276 3.945116 3.231530 4.746577 2.942461 0.000000 9.057109 6.143236 3.019047 2.712756 2.870102 2.468639 3.768082 3.307725 1.406602 0.000000 8.240640 6.880440 1.430588 3.041702 4.713933 3.351763 4.950734 2.324213 1.515281 2.590161 0.000000 9.904507 7.257867 3.708810 4.216520 4.846503 4.545129 6.008101 3.995648 1.399511 2.411687 2.481118 0.000000 10.054263 6.437196 4.399973 3.726342 3.014759 3.479529 4.436409 4.520355 2.427182 1.401938 3.853644 2.766757 0.000000 8.393972 5.829918 2.842773 2.227803 2.396669 1.280362 2.431786 3.164492 2.545042 1.486833 3.085828 3.802995 2.466736 0.000000 10.833807 7.528700 4.902026 4.921609 4.947959 5.160547 6.452154 5.055588 2.436323 2.800554 3.785415 1.391432 2.404385 4.285460 0.000000 10.904820 7.144875 5.183397 4.718889 4.152821 4.725943 5.777529 5.275242 2.815274 2.431652 4.326645 2.408114 1.390281 3.762561 1.393531 0.000000 7.659605 4.624169 3.613317 3.624539 1.234216 2.372272 1.343010 3.383326 3.667354 2.579287 4.185928 4.824474 3.147330 1.518440 5.158202 4.459639 0.000000 2.746372 2.764972 6.050191 8.375412 5.572759 7.330324 5.498268 4.799051 7.414113 7.280765 7.116447 8.266887 8.024707 6.740574 8.943848 8.833961 5.756997 0.000000 4.974900 4.403160 2.235616 4.739993 3.878263 3.972910 3.442569 1.292121 4.104100 4.182083 3.483586 5.235919 5.351421 3.617629 6.218043 6.269119 3.408726 3.859297 0.000000 3.022104 3.165338 4.711258 7.019832 4.794234 6.016755 4.411343 3.568336 6.308322 6.196141 5.884742 7.297554 7.100173 5.551279 8.091012 8.003925 4.720105 1.472985 2.480377 0.000000 4.101189 3.221236 3.567045 6.041219 4.036954 5.147564 3.982386 2.305640 5.020535 5.025302 4.627429 5.971436 5.974625 4.569572 6.802664 6.805970 3.960081 2.497765 1.460886 1.341592 0.000000 1.768234 4.033157 7.063760 9.511292 6.963306 8.507441 6.712701 5.872505 8.625661 8.582871 8.178387 9.470514 9.387353 8.015740 10.219090 10.182231 7.079640 1.409262 4.881570 2.497341 3.630142 0.000000 4.023977 1.765133 6.675164 8.819727 5.345704 7.718228 5.729979 5.349450 7.609747 7.358183 7.580751 8.333868 7.872369 6.944619 8.809454 8.594949 5.819627 1.409454 4.610012 2.553489 3.191957 2.379816 0.000000 5.022362 5.388099 2.681405 4.584508 4.574706 3.807620 3.327513 2.477233 4.905366 4.853191 4.108610 6.185766 6.098608 3.921815 7.206670 7.170680 3.774218 4.484835 1.502127 3.014073 2.587341 5.303152 5.437881 0.000000 2.703671 4.539197 8.356517 10.803405 7.930862 9.770731 7.856725 7.110740 9.770135 9.709422 9.407078 10.526781 10.409479 9.204084 11.191464 11.137941 8.187475 2.463603 6.189307 3.795053 4.859217 1.388172 2.776820 6.678376 0.000000 4.528599 2.692761 8.026891 10.192703 6.536067 9.083235 7.023715 6.679507 8.874823 8.631761 8.886391 9.504329 9.048787 8.275786 9.904386 9.689043 7.110964 2.456647 5.973989 3.829389 4.535047 2.761020 1.391140 6.786712 2.410203 0.000000 4.003957 3.999331 8.776301 11.105188 7.738328 10.021718 7.986253 7.453146 9.874106 9.723657 9.717564 10.534162 10.249814 9.312173 11.040101 10.906366 8.194197 2.838723 6.646995 4.310714 5.220128 2.394169 2.404622 7.317256 1.391031 1.390278 0.000000 6.674194 4.163417 5.194484 5.503713 2.791161 4.128847 1.454780 4.702450 5.979239 5.012997 6.183673 7.169920 5.520044 3.805538 7.539354 6.805743 2.446000 4.901904 4.006910 4.093980 4.073233 6.062322 5.006984 3.901497 7.076801 6.182901 7.123485 0.000000 9.962501 8.942093 3.916126 1.436691 5.790241 2.306744 4.751855 5.121572 4.390872 4.144934 4.058544 5.515948 5.128115 3.471064 6.275749 6.108315 4.674134 9.122085 5.477827 7.701000 6.861910 10.149930 9.712494 4.945060 11.488519 11.099895 11.916485 6.136248 0.000000 8.203852 7.087423 2.066898 4.109898 5.415383 4.432032 5.822844 2.586076 2.145191 3.427083 1.094167 2.577708 4.550853 4.080884 3.958756 4.771633 5.041020 7.187192 3.803755 6.054048 4.771991 8.165812 7.661305 4.604571 9.343793 8.901331 9.668509 6.953001 5.051014 0.000000 8.932900 7.858556 1.989887 2.612922 5.432596 3.336211 5.392288 3.215356 2.146106 3.078425 1.092817 2.995417 4.309310 3.441663 4.247281 4.783530 4.740309 7.995911 4.221547 6.689676 5.500092 9.014293 8.538006 4.523869 10.286672 9.867564 10.666502 6.722344 3.385078 1.776010 0.000000 10.044209 7.812460 3.967365 4.857329 5.765603 5.315631 6.832974 4.281967 2.146058 3.393549 2.635493 1.085453 3.852052 4.684736 2.145028 3.389504 5.715584 8.593041 5.571455 7.640935 6.299683 9.707035 8.735217 6.544419 10.753483 9.874436 10.822004 7.982947 6.031637 2.303568 3.074909 0.000000 10.303228 6.403979 5.065928 4.068095 2.746169 3.593679 4.164329 5.124104 3.403738 2.147788 4.732343 3.849825 1.083147 2.635304 3.386914 2.145824 2.962237 8.172232 5.758658 7.298848 6.302246 9.560614 7.935759 6.389429 10.547728 9.080973 10.324809 5.130694 5.374288 5.508792 5.147221 4.935043 0.000000 11.623339 8.257227 5.826394 5.912881 5.915948 6.228802 7.514533 5.945915 3.413340 3.884998 4.629252 2.148744 3.391344 5.369906 1.084503 2.155749 6.209138 9.723452 7.140900 8.947663 7.651025 10.973458 9.529831 8.188806 11.887316 10.552151 11.685650 8.563777 7.224292 4.617285 5.050559 2.466498 4.288638 0.000000 11.742072 7.624374 6.245952 5.606784 4.696131 5.575517 6.457108 6.277903 3.899418 3.410606 5.410597 3.395356 2.147800 4.614416 2.157484 1.084175 5.150273 9.543060 7.220163 8.806921 7.656797 10.912994 9.174213 8.131238 11.798388 10.190038 11.460506 7.382579 6.959858 5.831898 5.844094 4.290449 2.470353 2.493814 0.000000 2.786489 4.030691 4.887896 7.008892 5.245753 5.995879 4.370425 3.974787 6.752397 6.592755 6.198557 7.860685 7.582853 5.749600 8.716079 8.592964 4.951738 2.167683 2.720754 1.084402 2.103103 2.779788 3.367643 2.665233 4.128092 4.547116 4.848087 4.013576 7.500841 6.459801 6.871123 8.216605 7.732585 9.626419 9.426393 0.000000 4.673987 2.866535 3.837766 6.366851 3.987732 5.542535 4.508922 2.445948 4.817362 4.912247 4.614672 5.557764 5.715399 4.757919 6.296441 6.369115 4.187072 2.751316 2.156494 2.110275 1.084519 3.933940 3.054425 3.527866 4.978515 4.306101 5.122567 4.629567 7.347416 4.612431 5.606661 5.848973 6.113009 7.055166 7.171984 3.070110 0.000000 7.282466 5.632205 3.871924 3.589053 3.148838 2.275993 1.009698 3.964800 4.865838 3.999389 4.849407 6.211808 4.841636 2.535890 6.784580 6.198303 2.025785 5.971343 3.521786 4.745250 4.334836 7.083675 6.396076 3.016276 8.305148 7.718886 8.579581 2.143413 4.031792 5.779859 5.110819 6.979693 4.648734 7.865789 6.944929 4.515566 4.998286 0.000000 6.093021 6.096596 2.321443 3.628489 4.538357 2.958400 3.128498 2.666542 4.483792 4.379596 3.679809 5.834376 5.671566 3.355589 6.856451 6.788655 3.534774 5.502711 2.149080 4.034734 3.461304 6.376325 6.360113 1.087942 7.745395 7.731837 8.337813 4.032301 3.871919 4.363802 3.882947 6.242186 5.959574 7.869776 7.762577 3.704912 4.280224 2.570991 0.000000 4.734565 5.085743 3.644665 5.149130 4.533487 4.163907 2.996480 3.294828 5.658006 5.377502 5.044870 6.960185 6.501860 4.269181 7.863967 7.665380 3.770654 4.140191 2.148052 2.753705 2.754129 4.938228 5.077960 1.090153 6.281615 6.392433 6.904893 3.216231 5.458090 5.598448 5.474529 7.415848 6.625186 8.873089 8.555734 2.162351 3.788011 2.736213 1.774310 0.000000 4.638715 6.068799 3.149817 5.275001 5.632666 4.688894 4.405624 3.030112 5.574325 5.724283 4.545362 6.789230 7.024246 4.896738 7.917478 8.021531 4.858185 4.702846 2.135491 3.297066 3.045291 5.264829 5.839791 1.095575 6.651210 7.120342 7.464929 4.896305 5.466600 4.866696 4.874921 6.997625 7.392524 8.852954 9.018136 2.811870 3.988026 4.025827 1.768093 1.766677 0.000000 2.816986 5.621456 9.146706 11.654839 8.965411 10.651090 8.777838 7.945953 10.681462 10.674289 10.225319 11.443027 11.423211 10.146908 12.159534 12.151996 9.166646 3.434522 6.999089 4.644000 5.737540 2.146661 3.859101 7.379843 1.082375 3.396399 2.156867 7.995431 12.270827 10.120699 11.071746 11.617243 11.582038 12.846302 12.834835 4.830684 5.907930 9.162031 8.460938 6.986527 7.223023 0.000000 5.610903 2.793473 8.611272 10.633393 6.665790 9.507660 7.412609 7.255575 9.191269 8.877370 9.366476 9.726843 9.131724 8.607916 9.981257 9.695884 7.395558 3.427615 6.662685 4.696860 5.248801 3.843229 2.145113 7.557262 3.394423 1.082326 2.152958 6.538677 11.619265 9.392527 10.377258 10.141319 9.104148 10.574507 10.090471 5.461275 4.883877 8.197097 8.442040 7.164504 7.984463 4.297318 0.000000 4.851682 4.838775 9.832527 12.159438 8.666627 11.067777 8.990712 8.496372 10.859879 10.705928 10.740505 11.464324 11.170615 10.329584 11.918752 11.779342 9.184576 3.922170 7.720142 5.394107 6.285530 3.379202 3.387138 8.399640 2.148103 2.146841 1.083456 8.074380 12.987756 10.660783 11.705290 11.739710 11.225290 12.520424 12.284044 5.911131 6.131512 9.609772 9.420588 7.974526 8.532845 2.487751 2.481139 0.000000 6.522160 4.883275 5.641428 5.889142 3.843700 4.548540 2.075589 5.253200 6.733670 5.825991 6.759889 7.996273 6.438165 4.499339 8.456218 7.759043 3.319230 5.133025 4.387237 4.302268 4.515038 6.117080 5.429423 3.921506 7.151461 6.563456 7.343209 1.089532 6.285905 7.543412 7.200667 8.768263 6.056897 9.500806 8.368168 3.946589 5.244756 2.306799 4.055716 3.041428 4.796441 7.979466 7.016567 8.289349 0.000000 7.545718 4.389490 6.023787 6.010467 2.853942 4.640907 2.110319 5.534951 6.453019 5.334829 6.870715 7.551945 5.574239 4.222578 7.730062 6.833701 2.801386 5.587888 4.966193 4.968144 4.941973 6.770914 5.449765 4.968624 7.657167 6.500461 7.532811 1.093308 6.696685 7.665713 7.412731 8.444800 4.996459 8.724360 7.263120 4.978432 5.350122 2.873436 5.037060 4.309423 5.980341 8.604121 6.691421 8.410482 1.776399 0.000000 5.850918 3.141775 5.119310 6.000201 2.794366 4.665470 2.106863 4.354703 5.983563 5.171367 6.139704 7.102498 5.707389 4.153647 7.511330 6.887886 2.752127 3.869857 3.568836 3.199334 3.284412 5.079834 3.915396 3.739343 6.059797 5.107595 6.065378 1.092777 6.739056 6.769079 6.817372 7.843572 5.440807 8.491688 7.486513 3.293095 3.783799 2.854985 4.138448 3.070599 4.672719 7.012332 5.494110 7.026093 1.779259 1.772361 0.000000 10.762765 9.804129 4.415166 2.018880 6.620446 3.213768 5.777607 5.724190 4.635907 4.609782 4.268284 5.568359 5.526805 4.238863 6.333532 6.315398 5.572723 9.982133 6.231305 8.555810 7.643439 10.996248 10.580723 5.780285 12.340777 11.968421 12.781811 7.184752 1.090150 5.156930 3.388299 5.962888 5.881583 7.184906 7.153168 8.392488 8.061166 5.098395 4.722898 6.394921 6.200190 13.111153 12.485104 13.854036 7.366737 7.730203 7.752427 0.000000 9.207038 8.763825 3.609021 2.087113 5.984322 2.601199 4.687242 4.812744 4.707260 4.593592 4.057724 5.922338 5.742156 3.777471 6.840120 6.762929 4.812513 8.621734 4.999826 7.165851 6.420292 9.547182 9.347328 4.254746 10.912145 10.736349 11.449189 5.987980 1.093229 4.975561 3.426720 6.341997 6.027174 7.804941 7.680967 6.861504 7.020077 3.859495 3.173236 4.794261 4.632281 11.633405 11.341564 12.529623 6.009583 6.691058 6.523275 1.788748 0.000000 10.447776 9.250943 4.782803 2.089690 5.947651 2.577367 4.744567 5.868893 5.145357 4.638768 5.002760 6.271650 5.439236 3.792343 6.871576 6.504879 4.814797 9.544391 6.096331 8.151771 7.412490 10.590313 10.084411 5.465456 11.910307 11.457847 12.302061 6.055635 1.093283 6.037215 4.412983 6.892775 5.475371 7.835902 7.251207 7.892738 7.940899 3.989846 4.400288 5.791462 6.062445 12.705281 11.942765 13.363414 6.129057 6.499167 6.804248 1.788723 1.795169 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0058,-2.2793,-.9122;2.4234,2.3194,.6799;-1.9584,-1.5029,-1.3428;-4.397,-1.6718,.5585;-1.2961,1.5934,1.5858;-3.3018,-1.2456,1.2802;-1.0316,-.4753,2.4711;-.8139,-.7031,-1.3731;-3.5207,.447,-1.4638;-3.4757,.7929,-.1012;-3.0344,-.8677,-2.0394;-4.0938,1.3523,-2.3642;-3.9969,2.0251,.3177;-2.8813,-.0847,.9415;-4.6312,2.563,-1.9382;-4.584,2.902,-.5874;-1.6682,.4223,1.7011;3.7672,.0537,-.16;.1547,-1.2015,-.678;2.5276,-.741,-.1215;1.3706,-.392,-.7041;4.9906,-.5615,-.493;3.8509,1.4257,.1516;.0867,-2.4981,.0774;6.2002,.1178,-.5417;5.049,2.1317,.1125;6.223,1.4753,-.2392;.1909,-.1436,3.1866;-4.754,-3.0072,.9501;-2.7507,-.7259,-3.0866;-3.8361,-1.6088,-1.9928;-4.1142,1.1006,-3.4199;-3.9436,2.2893,1.3668;-5.0718,3.2426,-2.6594;-4.9896,3.8459,-.2411;2.6098,-1.6961,.3853;1.2914,.5367,-1.2585;-1.3788,-1.4233,2.4846;-.9409,-2.7527,.328;.675,-2.446,.9937;.4972,-3.3048,-.5399;7.107,-.4054,-.8166;5.0609,3.1841,.3646;7.1582,2.0215,-.2724;.5516,-1.041,3.6883;.0093,.6326,3.9348;.9583,.2164,2.497;-5.6371,-3.2525,.36;-3.9433,-3.7028,.7176;-4.9939,-3.045,2.0161; 0.2580944 0.0790342 0.0732965 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= 780 RedAO= T EigKep= 1.03D-06 NBF= 780 NBsUse= 775 1.00D-06 EigRej= 9.20D-07 NBFU= 775 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= 795 794 795 795 795 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.54640150583 -2123.54640150579 0.000000000038 -2123.54640151 2 2.116338311798e+03 -1.118815691139e+04 3.850962099245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323296594 LenY= 11322641304 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 3.9658 312.63 0.1768 0.000 113 114 0.54715 113 115 -0.43557 -2123.40066003 2 Singlet-A 4.1651 297.68 0.5648 0.000 113 114 0.42949 113 115 0.54415 3 Singlet-A 4.3758 283.34 0.0093 0.000 107 114 0.14010 107 115 -0.23052 109 115 0.11378 111 114 0.43197 111 115 -0.42743 112 114 0.14076 4 Singlet-A 4.4306 279.83 0.0676 0.000 107 115 0.10616 109 115 -0.12851 110 114 0.22156 112 114 0.56861 112 115 -0.23691 113 116 -0.11848 5 Singlet-A 4.4328 279.70 0.0354 0.000 110 114 0.53383 110 115 0.15018 112 114 -0.21229 113 116 -0.31087 6 Singlet-A 4.5521 272.37 0.0506 0.000 107 115 -0.16435 109 114 -0.25181 109 115 0.17144 111 114 -0.27302 112 114 0.29335 112 115 0.44038 7 Singlet-A 4.5776 270.85 0.0231 0.000 105 114 -0.12623 107 115 0.17167 111 114 0.44325 111 115 0.34030 112 115 0.33986 8 Singlet-A 4.6854 264.62 0.0185 0.000 107 114 0.21137 107 115 -0.28637 109 114 -0.23716 109 115 0.18670 111 115 0.39514 112 115 -0.29913 9 Singlet-A 4.7803 259.36 0.0421 0.000 107 114 0.19680 107 115 -0.31084 109 114 0.54946 10 Singlet-A 4.8388 256.23 0.0801 0.000 110 114 0.35357 113 116 0.58223 PT31126.800S Wed May 4 12:39:26 2022 -101.56335 -101.55811 -19.18259 -19.17181 -19.09965 -14.38138 -14.36528 -14.34132 -10.28473 -10.25197 -10.25188 -10.23116 -10.22519 -10.22412 -10.21793 -10.21524 -10.19588 -10.19570 -10.19349 -10.19337 -10.19287 -10.19234 -10.19135 -10.18779 -10.17925 -10.17724 -10.17585 -10.17457 -10.16804 -9.47800 -9.47300 -7.24247 -7.23758 -7.23298 -7.23246 -7.22793 -7.22730 -1.11175 -1.09771 -1.04920 -0.93298 -0.91788 -0.90054 -0.89331 -0.87957 -0.86155 -0.83283 -0.81129 -0.77501 -0.76383 -0.75279 -0.74133 -0.72868 -0.72273 -0.69260 -0.68351 -0.64983 -0.63535 -0.61190 -0.61068 -0.60431 -0.58883 -0.57383 -0.54996 -0.53589 -0.52932 -0.52634 -0.50949 -0.49795 -0.49552 -0.48960 -0.47987 -0.47006 -0.46800 -0.46610 -0.46028 -0.45550 -0.44786 -0.44464 -0.44253 -0.43566 -0.43476 -0.42259 -0.41977 -0.41626 -0.41064 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0.69861 0.70316 0.70638 0.70734 0.71707 0.71755 0.72424 0.72584 0.72844 0.73326 0.73564 0.73898 0.74288 0.74898 0.75450 0.75794 0.76394 0.76759 0.77468 0.77714 0.78038 0.78673 0.79017 0.79632 0.80297 0.80826 0.81238 0.81655 0.82625 0.82749 0.83559 0.84003 0.84368 0.84837 0.85319 0.85734 0.86284 0.86891 0.87011 0.87380 0.88026 0.88240 0.88788 0.89898 0.90210 0.90573 0.91501 0.91730 0.92155 0.92411 0.93543 0.93897 0.94620 0.95101 0.95778 0.96669 0.96694 0.96858 0.97477 0.97815 0.98843 0.99637 0.99694 1.00232 1.01856 1.02230 1.02510 1.03468 1.04020 1.04380 1.04923 1.05352 1.05956 1.06629 1.06928 1.07319 1.08103 1.08833 1.09546 1.09703 1.11179 1.11393 1.11725 1.13266 1.14036 1.14740 1.15339 1.16017 1.16470 1.18536 1.19101 1.21004 1.22009 1.23005 1.23264 1.24091 1.24583 1.25359 1.25939 1.26366 1.27122 1.27884 1.28760 1.30616 1.30746 1.31575 1.32286 1.32959 1.33510 1.34015 1.34438 1.35846 1.36835 1.37488 1.38983 1.40164 1.41122 1.42486 1.44051 1.45089 1.45177 1.46510 1.46700 1.47989 1.48827 1.49465 1.50218 1.50556 1.51107 1.51875 1.52227 1.52872 1.53807 1.54173 1.55003 1.55834 1.56540 1.57173 1.57548 1.57690 1.57951 1.58485 1.58748 1.59470 1.60082 1.60184 1.61085 1.61447 1.63195 1.63499 1.64988 1.65540 1.66087 1.66631 1.66945 1.67583 1.68090 1.68200 1.69782 1.69902 1.70815 1.71174 1.71664 1.72186 1.73242 1.74316 1.75142 1.75670 1.75705 1.76637 1.77502 1.78500 1.78607 1.79611 1.79855 1.80084 1.80683 1.81672 1.82542 1.84202 1.86305 1.86946 1.87686 1.88580 1.88706 1.89904 1.90018 1.90545 1.90986 1.91703 1.92403 1.92634 1.92778 1.93641 1.94217 1.95508 1.96464 1.96777 1.97197 1.97604 1.99104 1.99246 1.99843 2.00473 2.00969 2.01534 2.01711 2.02259 2.03614 2.04721 2.06210 2.07488 2.08533 2.10191 2.10455 2.10872 2.11514 2.12718 2.13120 2.14668 2.15564 2.16338 2.17018 2.18396 2.19506 2.20409 2.21075 2.22278 2.23590 2.24186 2.25597 2.26186 2.27445 2.28593 2.29593 2.30805 2.31636 2.32830 2.34089 2.34391 2.34703 2.35387 2.36748 2.37614 2.39629 2.41070 2.42440 2.42648 2.43278 2.43675 2.44626 2.46212 2.48255 2.49194 2.49813 2.50270 2.51319 2.51798 2.52784 2.53459 2.54011 2.54702 2.55896 2.56353 2.57334 2.57433 2.58998 2.59744 2.61022 2.61741 2.61986 2.62468 2.63595 2.64929 2.65352 2.66302 2.66858 2.68601 2.68696 2.69314 2.69528 2.70504 2.71042 2.71344 2.72409 2.73357 2.74127 2.75534 2.75976 2.76395 2.76767 2.77166 2.78047 2.78425 2.78736 2.79036 2.79447 2.80594 2.81420 2.81747 2.82613 2.83053 2.83577 2.84115 2.85638 2.86363 2.87289 2.89389 2.89973 2.91867 2.93107 2.93884 2.94642 2.95049 2.96430 2.97314 2.98388 2.99021 3.00237 3.01275 3.02447 3.03486 3.04395 3.05110 3.06870 3.07390 3.08103 3.09460 3.10721 3.12961 3.13495 3.14285 3.15164 3.16691 3.17799 3.20162 3.21231 3.22011 3.23752 3.25824 3.27565 3.28341 3.32067 3.35475 3.35680 3.36324 3.38816 3.39591 3.40120 3.43332 3.44780 3.45071 3.52957 3.54726 3.55500 3.56684 3.59056 3.60737 3.61992 3.64731 3.66222 3.69759 3.71872 3.78378 3.78558 3.79638 3.82011 3.82870 3.83827 3.85179 3.86816 3.89117 3.94158 3.96746 3.98154 4.01731 4.03471 4.03818 4.03927 4.04827 4.07126 4.09040 4.09945 4.11588 4.12975 4.19507 4.28450 4.30200 4.34652 4.36359 4.41166 4.51123 4.70915 4.79979 4.81832 4.85559 4.88465 5.00803 5.08806 5.14234 5.20195 5.31771 5.47997 5.50359 5.75553 5.78842 5.87674 9.79367 9.84988 23.46909 23.62966 23.81203 23.85893 23.87554 23.88521 23.91866 23.92907 23.93087 23.94497 23.95874 23.98071 23.99253 24.00797 24.03145 24.05812 24.08318 24.09909 24.15948 24.19147 24.23705 25.85860 25.95962 26.20678 26.36584 26.62862 26.80161 35.55764 35.60257 35.67032 49.93062 49.97422 50.07005 215.79070 215.85547 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 Cl O O O N N N 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 0.426928 0.491822 0.116338 0.182317 -0.332404 -0.370756 -0.084241 -0.346867 0.741977 -0.149238 -0.134954 -0.212818 -0.189053 -0.112888 -0.166775 -0.299592 -0.680829 -0.038136 0.294996 -0.689979 -0.410417 0.017418 0.007034 -0.819025 0.008312 -0.042329 -0.522959 -0.292488 -0.276189 0.180101 0.220661 0.156099 0.160397 0.160509 0.159941 0.192435 0.169438 0.298251 0.196659 0.168842 0.198317 0.182085 0.180625 0.177515 0.176367 0.181508 0.195821 0.184425 0.168027 0.176771 -0.00000 1.1552 -4.7850 1.0175 5.0265 -147.8474 -172.9005 -174.6981 16.9790 6.1210 -11.3651 17.3013 -7.7519 -9.5494 16.9790 6.1210 -11.3651 119.5381 -44.2825 16.6311 -55.9485 43.7873 -25.5423 -49.9880 -18.0868 7.2762 12.7484 -13042.5837 -3129.7303 -1974.9886 679.4298 -76.0319 150.9654 -37.3841 103.8612 -36.1162 -2545.4307 -2755.2559 -894.7348 -86.6910 2.4065 -15.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum fenaminstrobin CONF114 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.5464015 RMSD=5.047e-10 PG=C01 [X(C21H21Cl2N3O3)] 0 -5.048435957 1.5011932716 1.7513687416 0 -2.1738600683 -0.3322446485 -2.5761367075 0 1.9551468451 1.0150125068 1.7871361801 0 4.0888753728 -1.1970733474 2.1665009567 0 1.2851335617 -1.7393409895 -1.4636320623 0 2.9667365483 -1.7582247866 1.5938373989 0 0.6670179094 -2.6210075599 0.5297584764 0 0.9260307176 1.2127933872 0.8639648615 0 3.7377142305 0.9642278955 0.0328656947 0 3.5566505443 -0.3733827322 -0.3627908827 0 3.1796636411 1.5740826893 1.3028000879 0 4.5252500456 1.7974312972 -0.7697487411 0 4.1597733752 -0.8342661808 -1.5414594475 0 2.7329187124 -1.3442625461 0.4050183318 0 5.1408476519 1.3269965042 -1.9255230368 0 4.9584171272 0.0012333166 -2.3141101968 0 1.4991620179 -1.9256070641 -0.2624718646 0 -3.6533399568 0.6355442331 -0.4502027569 0 -0.1764178304 0.6435024019 1.2246477841 0 -2.5310191336 0.4170629038 0.4784241827 0 -1.2751822054 0.8469421914 0.2836284913 0 -4.8865979664 1.11676835 0.0330329702 0 -3.615358901 0.3643322607 -1.8327950321 0 -0.3598266092 -0.1389194903 2.4937269926 0 -5.991549928 1.3391968741 -0.7772932357 0 -4.7070492702 0.5762501491 -2.6686023172 0 -5.8941765876 1.06852537 -2.1382574509 0 -0.5907492813 -3.1607794536 0.0367533687 0 4.2328464274 -1.6584006493 3.5194717621 0 3.0531364513 2.6522526045 1.1659016677 0 3.8760112528 1.4068832644 2.1282654731 0 4.6531375034 2.8359611533 -0.481117359 0 4.0018003235 -1.8616450188 -1.8459996543 0 5.7481796183 1.995952824 -2.525348903 0 5.4233805249 -0.3778597119 -3.2171791942 0 -2.7898559609 -0.0925021616 1.3999849214 0 -1.0162480912 1.4035387056 -0.610426555 0 0.895921244 -2.6988906541 1.510078857 0 0.5894315346 -0.5290837763 2.8546966714 0 -1.0520904343 -0.9675539437 2.3434971288 0 -0.7782173295 0.5119452066 3.2693610328 0 -6.9098794149 1.7223405308 -0.3513746286 0 -4.6281851991 0.3481495276 -3.7236755672 0 -6.7464769476 1.2365068462 -2.7857470917 0 -1.1163616954 -3.6271149636 0.8694257207 0 -0.418324981 -3.9115087 -0.7391317062 0 -1.2144009108 -2.3682884853 -0.3841713993 0 5.1503524111 -1.195941665 3.883807634 0 3.3834132742 -1.3333070659 4.126042585 0 4.3259836691 -2.7473482989 3.5475264255 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C21H21Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.0484,1.5012,1.7514;-2.1739,-.3322,-2.5761;1.9551,1.015,1.7871;4.0889,-1.1971,2.1665;1.2851,-1.7393,-1.4636;2.9667,-1.7582,1.5938;.667,-2.621,.5298;.926,1.2128,.864;3.7377,.9642,.0329;3.5567,-.3734,-.3628;3.1797,1.5741,1.3028;4.5252,1.7974,-.7697;4.1598,-.8343,-1.5415;2.7329,-1.3443,.405;5.1408,1.327,-1.9255;4.9584,.0012,-2.3141;1.4992,-1.9256,-.2625;-3.6533,.6355,-.4502;-.1764,.6435,1.2246;-2.531,.4171,.4784;-1.2752,.8469,.2836;-4.8866,1.1168,.033;-3.6154,.3643,-1.8328;-.3598,-.1389,2.4937;-5.9916,1.3392,-.7773;-4.707,.5763,-2.6686;-5.8942,1.0685,-2.1383;-.5907,-3.1608,.0368;4.2328,-1.6584,3.5195;3.0531,2.6523,1.1659;3.876,1.4069,2.1283;4.6531,2.836,-.4811;4.0018,-1.8616,-1.846;5.7482,1.996,-2.5253;5.4234,-.3779,-3.2172;-2.7899,-.0925,1.4;-1.0162,1.4035,-.6104;.8959,-2.6989,1.5101;.5894,-.5291,2.8547;-1.0521,-.9676,2.3435;-.7782,.5119,3.2694;-6.9099,1.7223,-.3514;-4.6282,.3482,-3.7237;-6.7465,1.2365,-2.7857;-1.1164,-3.6271,.8694;-.4183,-3.9115,-.7391;-1.2144,-2.3683,-.3842;5.1504,-1.1959,3.8838;3.3834,-1.3333,4.126;4.326,-2.7473,3.5475; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/fenaminstrobin/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenaminstrobin CONF114 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 1510 A 1336 A 1336 1947 1510 113 113 3097.3727324880 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 -0.0629380367 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.509264 0.000000 7.020529 6.156456 0.000000 9.536427 7.903316 3.096779 0.000000 7.807137 3.896437 4.313105 4.618754 0.000000 8.653994 6.771103 2.958297 1.379141 3.489450 0.000000 7.152013 4.791201 4.057206 4.051620 2.265614 2.676820 0.000000 6.046893 4.881676 1.396582 4.184214 3.776475 3.677519 3.857047 0.000000 8.968725 6.590481 2.501518 3.057276 3.945116 3.231530 4.746577 2.942461 0.000000 9.057109 6.143236 3.019047 2.712756 2.870102 2.468639 3.768082 3.307725 1.406602 0.000000 8.240640 6.880440 1.430588 3.041702 4.713933 3.351763 4.950734 2.324213 1.515281 2.590161 0.000000 9.904507 7.257867 3.708810 4.216520 4.846503 4.545129 6.008101 3.995648 1.399511 2.411687 2.481118 0.000000 10.054263 6.437196 4.399973 3.726342 3.014759 3.479529 4.436409 4.520355 2.427182 1.401938 3.853644 2.766757 0.000000 8.393972 5.829918 2.842773 2.227803 2.396669 1.280362 2.431786 3.164492 2.545042 1.486833 3.085828 3.802995 2.466736 0.000000 10.833807 7.528700 4.902026 4.921609 4.947959 5.160547 6.452154 5.055588 2.436323 2.800554 3.785415 1.391432 2.404385 4.285460 0.000000 10.904820 7.144875 5.183397 4.718889 4.152821 4.725943 5.777529 5.275242 2.815274 2.431652 4.326645 2.408114 1.390281 3.762561 1.393531 0.000000 7.659605 4.624169 3.613317 3.624539 1.234216 2.372272 1.343010 3.383326 3.667354 2.579287 4.185928 4.824474 3.147330 1.518440 5.158202 4.459639 0.000000 2.746372 2.764972 6.050191 8.375412 5.572759 7.330324 5.498268 4.799051 7.414113 7.280765 7.116447 8.266887 8.024707 6.740574 8.943848 8.833961 5.756997 0.000000 4.974900 4.403160 2.235616 4.739993 3.878263 3.972910 3.442569 1.292121 4.104100 4.182083 3.483586 5.235919 5.351421 3.617629 6.218043 6.269119 3.408726 3.859297 0.000000 3.022104 3.165338 4.711258 7.019832 4.794234 6.016755 4.411343 3.568336 6.308322 6.196141 5.884742 7.297554 7.100173 5.551279 8.091012 8.003925 4.720105 1.472985 2.480377 0.000000 4.101189 3.221236 3.567045 6.041219 4.036954 5.147564 3.982386 2.305640 5.020535 5.025302 4.627429 5.971436 5.974625 4.569572 6.802664 6.805970 3.960081 2.497765 1.460886 1.341592 0.000000 1.768234 4.033157 7.063760 9.511292 6.963306 8.507441 6.712701 5.872505 8.625661 8.582871 8.178387 9.470514 9.387353 8.015740 10.219090 10.182231 7.079640 1.409262 4.881570 2.497341 3.630142 0.000000 4.023977 1.765133 6.675164 8.819727 5.345704 7.718228 5.729979 5.349450 7.609747 7.358183 7.580751 8.333868 7.872369 6.944619 8.809454 8.594949 5.819627 1.409454 4.610012 2.553489 3.191957 2.379816 0.000000 5.022362 5.388099 2.681405 4.584508 4.574706 3.807620 3.327513 2.477233 4.905366 4.853191 4.108610 6.185766 6.098608 3.921815 7.206670 7.170680 3.774218 4.484835 1.502127 3.014073 2.587341 5.303152 5.437881 0.000000 2.703671 4.539197 8.356517 10.803405 7.930862 9.770731 7.856725 7.110740 9.770135 9.709422 9.407078 10.526781 10.409479 9.204084 11.191464 11.137941 8.187475 2.463603 6.189307 3.795053 4.859217 1.388172 2.776820 6.678376 0.000000 4.528599 2.692761 8.026891 10.192703 6.536067 9.083235 7.023715 6.679507 8.874823 8.631761 8.886391 9.504329 9.048787 8.275786 9.904386 9.689043 7.110964 2.456647 5.973989 3.829389 4.535047 2.761020 1.391140 6.786712 2.410203 0.000000 4.003957 3.999331 8.776301 11.105188 7.738328 10.021718 7.986253 7.453146 9.874106 9.723657 9.717564 10.534162 10.249814 9.312173 11.040101 10.906366 8.194197 2.838723 6.646995 4.310714 5.220128 2.394169 2.404622 7.317256 1.391031 1.390278 0.000000 6.674194 4.163417 5.194484 5.503713 2.791161 4.128847 1.454780 4.702450 5.979239 5.012997 6.183673 7.169920 5.520044 3.805538 7.539354 6.805743 2.446000 4.901904 4.006910 4.093980 4.073233 6.062322 5.006984 3.901497 7.076801 6.182901 7.123485 0.000000 9.962501 8.942093 3.916126 1.436691 5.790241 2.306744 4.751855 5.121572 4.390872 4.144934 4.058544 5.515948 5.128115 3.471064 6.275749 6.108315 4.674134 9.122085 5.477827 7.701000 6.861910 10.149930 9.712494 4.945060 11.488519 11.099895 11.916485 6.136248 0.000000 8.203852 7.087423 2.066898 4.109898 5.415383 4.432032 5.822844 2.586076 2.145191 3.427083 1.094167 2.577708 4.550853 4.080884 3.958756 4.771633 5.041020 7.187192 3.803755 6.054048 4.771991 8.165812 7.661305 4.604571 9.343793 8.901331 9.668509 6.953001 5.051014 0.000000 8.932900 7.858556 1.989887 2.612922 5.432596 3.336211 5.392288 3.215356 2.146106 3.078425 1.092817 2.995417 4.309310 3.441663 4.247281 4.783530 4.740309 7.995911 4.221547 6.689676 5.500092 9.014293 8.538006 4.523869 10.286672 9.867564 10.666502 6.722344 3.385078 1.776010 0.000000 10.044209 7.812460 3.967365 4.857329 5.765603 5.315631 6.832974 4.281967 2.146058 3.393549 2.635493 1.085453 3.852052 4.684736 2.145028 3.389504 5.715584 8.593041 5.571455 7.640935 6.299683 9.707035 8.735217 6.544419 10.753483 9.874436 10.822004 7.982947 6.031637 2.303568 3.074909 0.000000 10.303228 6.403979 5.065928 4.068095 2.746169 3.593679 4.164329 5.124104 3.403738 2.147788 4.732343 3.849825 1.083147 2.635304 3.386914 2.145824 2.962237 8.172232 5.758658 7.298848 6.302246 9.560614 7.935759 6.389429 10.547728 9.080973 10.324809 5.130694 5.374288 5.508792 5.147221 4.935043 0.000000 11.623339 8.257227 5.826394 5.912881 5.915948 6.228802 7.514533 5.945915 3.413340 3.884998 4.629252 2.148744 3.391344 5.369906 1.084503 2.155749 6.209138 9.723452 7.140900 8.947663 7.651025 10.973458 9.529831 8.188806 11.887316 10.552151 11.685650 8.563777 7.224292 4.617285 5.050559 2.466498 4.288638 0.000000 11.742072 7.624374 6.245952 5.606784 4.696131 5.575517 6.457108 6.277903 3.899418 3.410606 5.410597 3.395356 2.147800 4.614416 2.157484 1.084175 5.150273 9.543060 7.220163 8.806921 7.656797 10.912994 9.174213 8.131238 11.798388 10.190038 11.460506 7.382579 6.959858 5.831898 5.844094 4.290449 2.470353 2.493814 0.000000 2.786489 4.030691 4.887896 7.008892 5.245753 5.995879 4.370425 3.974787 6.752397 6.592755 6.198557 7.860685 7.582853 5.749600 8.716079 8.592964 4.951738 2.167683 2.720754 1.084402 2.103103 2.779788 3.367643 2.665233 4.128092 4.547116 4.848087 4.013576 7.500841 6.459801 6.871123 8.216605 7.732585 9.626419 9.426393 0.000000 4.673987 2.866535 3.837766 6.366851 3.987732 5.542535 4.508922 2.445948 4.817362 4.912247 4.614672 5.557764 5.715399 4.757919 6.296441 6.369115 4.187072 2.751316 2.156494 2.110275 1.084519 3.933940 3.054425 3.527866 4.978515 4.306101 5.122567 4.629567 7.347416 4.612431 5.606661 5.848973 6.113009 7.055166 7.171984 3.070110 0.000000 7.282466 5.632205 3.871924 3.589053 3.148838 2.275993 1.009698 3.964800 4.865838 3.999389 4.849407 6.211808 4.841636 2.535890 6.784580 6.198303 2.025785 5.971343 3.521786 4.745250 4.334836 7.083675 6.396076 3.016276 8.305148 7.718886 8.579581 2.143413 4.031792 5.779859 5.110819 6.979693 4.648734 7.865789 6.944929 4.515566 4.998286 0.000000 6.093021 6.096596 2.321443 3.628489 4.538357 2.958400 3.128498 2.666542 4.483792 4.379596 3.679809 5.834376 5.671566 3.355589 6.856451 6.788655 3.534774 5.502711 2.149080 4.034734 3.461304 6.376325 6.360113 1.087942 7.745395 7.731837 8.337813 4.032301 3.871919 4.363802 3.882947 6.242186 5.959574 7.869776 7.762577 3.704912 4.280224 2.570991 0.000000 4.734565 5.085743 3.644665 5.149130 4.533487 4.163907 2.996480 3.294828 5.658006 5.377502 5.044870 6.960185 6.501860 4.269181 7.863967 7.665380 3.770654 4.140191 2.148052 2.753705 2.754129 4.938228 5.077960 1.090153 6.281615 6.392433 6.904893 3.216231 5.458090 5.598448 5.474529 7.415848 6.625186 8.873089 8.555734 2.162351 3.788011 2.736213 1.774310 0.000000 4.638715 6.068799 3.149817 5.275001 5.632666 4.688894 4.405624 3.030112 5.574325 5.724283 4.545362 6.789230 7.024246 4.896738 7.917478 8.021531 4.858185 4.702846 2.135491 3.297066 3.045291 5.264829 5.839791 1.095575 6.651210 7.120342 7.464929 4.896305 5.466600 4.866696 4.874921 6.997625 7.392524 8.852954 9.018136 2.811870 3.988026 4.025827 1.768093 1.766677 0.000000 2.816986 5.621456 9.146706 11.654839 8.965411 10.651090 8.777838 7.945953 10.681462 10.674289 10.225319 11.443027 11.423211 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11.449189 5.987980 1.093229 4.975561 3.426720 6.341997 6.027174 7.804941 7.680967 6.861504 7.020077 3.859495 3.173236 4.794261 4.632281 11.633405 11.341564 12.529623 6.009583 6.691058 6.523275 1.788748 0.000000 10.447776 9.250943 4.782803 2.089690 5.947651 2.577367 4.744567 5.868893 5.145357 4.638768 5.002760 6.271650 5.439236 3.792343 6.871576 6.504879 4.814797 9.544391 6.096331 8.151771 7.412490 10.590313 10.084411 5.465456 11.910307 11.457847 12.302061 6.055635 1.093283 6.037215 4.412983 6.892775 5.475371 7.835902 7.251207 7.892738 7.940899 3.989846 4.400288 5.791462 6.062445 12.705281 11.942765 13.363414 6.129057 6.499167 6.804248 1.788723 1.795169 0.000000 C21H21Cl2N3O3 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 0 413.1489999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;6;7;8;3;4;5;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0058,-2.2793,-.9122;2.4234,2.3194,.6799;-1.9584,-1.5029,-1.3428;-4.397,-1.6718,.5585;-1.2961,1.5934,1.5858;-3.3018,-1.2456,1.2802;-1.0316,-.4753,2.4711;-.8139,-.7031,-1.3731;-3.5207,.447,-1.4638;-3.4757,.7929,-.1012;-3.0344,-.8677,-2.0394;-4.0938,1.3523,-2.3642;-3.9969,2.0251,.3177;-2.8813,-.0847,.9415;-4.6312,2.563,-1.9382;-4.584,2.902,-.5874;-1.6682,.4223,1.7011;3.7672,.0537,-.16;.1547,-1.2015,-.678;2.5276,-.741,-.1215;1.3706,-.392,-.7041;4.9906,-.5615,-.493;3.8509,1.4257,.1516;.0867,-2.4981,.0774;6.2002,.1178,-.5417;5.049,2.1317,.1125;6.223,1.4753,-.2392;.1909,-.1436,3.1866;-4.754,-3.0072,.9501;-2.7507,-.7259,-3.0866;-3.8361,-1.6088,-1.9928;-4.1142,1.1006,-3.4199;-3.9436,2.2893,1.3668;-5.0718,3.2426,-2.6594;-4.9896,3.8459,-.2411;2.6098,-1.6961,.3853;1.2914,.5367,-1.2585;-1.3788,-1.4233,2.4846;-.9409,-2.7527,.328;.675,-2.446,.9937;.4972,-3.3048,-.5399;7.107,-.4054,-.8166;5.0609,3.1841,.3646;7.1582,2.0215,-.2724;.5516,-1.041,3.6883;.0093,.6326,3.9348;.9583,.2164,2.497;-5.6371,-3.2525,.36;-3.9433,-3.7028,.7176;-4.9939,-3.045,2.0161; 0.2580944 0.0790342 0.0732965 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= 1336 RedAO= T EigKep= 1.10D-06 NBF= 1336 NBsUse= 1329 1.00D-06 EigRej= 9.50D-07 NBFU= 1329 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= 1466 1466 1466 1466 1466 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -2123.55260902475 -2123.63764914687 -0.085040122121 -2123.63759314354 0.000056003331 -2123.63809450730 -0.000501363757 -2123.63816245071 -0.000067943415 -2123.63816791292 -0.000005462206 -2123.63816859417 -0.000000681246 -2123.63816864300 -0.000000048833 -2123.63816865165 -0.000000008647 -2123.63816865248 -0.000000000835 -2123.63816865262 -0.000000000141 -2123.63816865229 0.000000000330 -2123.63816865 12 2.115925322521e+03 -1.118823165669e+04 3.851358066670e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320034878 LenY= 11317753268 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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4.17980 4.19339 4.19923 4.20993 4.21426 4.21659 4.22533 4.23396 4.23968 4.24537 4.25194 4.26181 4.26994 4.27823 4.28114 4.28684 4.29534 4.29875 4.30167 4.30559 4.31452 4.32007 4.32759 4.33022 4.33106 4.34272 4.34434 4.34876 4.34997 4.35360 4.36144 4.36442 4.36751 4.37851 4.39098 4.39471 4.40021 4.40304 4.41262 4.42442 4.42774 4.43478 4.44250 4.44548 4.45427 4.45940 4.46209 4.47175 4.47266 4.48372 4.48861 4.49636 4.50191 4.50775 4.51516 4.52160 4.53080 4.54086 4.54823 4.55616 4.56605 4.57190 4.57890 4.58353 4.59691 4.60835 4.62520 4.63905 4.64029 4.65555 4.66333 4.67492 4.68214 4.68732 4.69994 4.71108 4.71285 4.72273 4.73214 4.73632 4.74353 4.76200 4.76857 4.79538 4.80023 4.82414 4.82818 4.84299 4.86009 4.87111 4.89190 4.91090 4.91992 4.94862 4.97015 4.97716 5.00534 5.01698 5.03102 5.03536 5.07101 5.08274 5.10024 5.12556 5.15624 5.17855 5.18387 5.18902 5.19759 5.23399 5.23801 5.24474 5.25770 5.25925 5.28492 5.29414 5.29679 5.29837 5.33809 5.35434 5.36474 5.38509 5.39984 5.44478 5.45752 5.46674 5.48504 5.51524 5.53156 5.55929 5.61018 5.61387 5.62875 5.63579 5.65338 5.66703 5.68472 5.72547 5.73255 5.75825 5.77603 5.78367 5.79301 5.80434 5.82118 5.83115 5.83780 5.84720 5.85216 5.85933 5.87190 5.89786 5.90079 5.91251 5.92908 5.93420 5.94292 5.95387 5.96647 5.97425 5.97778 5.99796 6.01167 6.09916 6.10413 6.12177 6.17459 6.20991 6.22301 6.31013 6.33645 6.36849 6.38984 6.47488 6.54150 6.54507 6.62422 6.84577 6.98677 6.99757 7.07933 7.08025 7.10193 7.10504 7.12935 7.14056 7.15034 7.17391 7.17826 7.18948 7.19930 7.21679 7.21939 7.22191 7.26678 7.27195 7.27898 7.27999 7.28537 7.31324 7.31845 7.32710 7.33546 7.33731 7.34999 7.36292 7.36912 7.37494 7.37917 7.39933 7.40792 7.40921 7.41505 7.42614 7.43223 7.43842 7.44976 7.45355 7.46867 7.48499 7.50426 7.52391 7.54249 7.54945 7.57928 7.59351 7.60225 7.62437 7.63252 7.63644 7.65002 7.67035 7.68850 7.69781 7.71221 7.73659 7.76498 7.81290 7.82116 7.82592 7.83717 7.84197 7.85433 7.86572 7.88171 7.91161 7.92623 7.93610 7.95045 7.95968 7.96979 7.97506 7.97561 7.98401 7.99718 8.00168 8.01247 8.03232 8.03688 8.06293 8.10051 8.10720 8.12794 8.14039 8.17140 8.21033 8.23718 8.24752 8.29003 8.30975 8.33865 8.34947 8.35914 8.38003 8.38357 8.46219 8.47434 8.48675 8.50370 8.52601 8.53349 8.63211 8.68338 8.88558 9.32616 9.39837 10.06429 10.10813 10.33045 10.34725 10.42580 10.47773 10.48851 10.61093 10.65476 10.66603 10.86387 11.10993 11.12932 11.22877 11.27686 11.28299 11.37635 14.44316 14.45610 14.48324 14.50228 14.51393 14.52404 14.53690 14.58201 14.69614 14.86350 14.89087 14.93961 15.13610 15.16608 15.17678 24.01483 24.05127 24.30804 24.38839 24.41946 24.44829 24.48561 24.86767 24.96420 24.97018 24.97073 25.10279 25.13476 25.23576 25.30647 25.36768 25.38055 25.41127 25.72586 25.78327 25.78634 26.06196 26.26379 27.10491 27.28369 28.28563 28.37251 36.16226 36.25766 36.30858 50.26115 50.29415 50.47680 216.08439 216.13794 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 Cl O O O N N N 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 -0.342599 -0.300554 -0.260368 -0.197022 -0.804940 -0.782110 -0.613641 -0.763899 0.561059 1.000843 0.254115 -0.622072 -0.411688 0.277072 -0.422748 -0.400954 0.626086 0.129930 0.830943 -0.385455 -0.185309 0.691114 0.760199 -0.674039 -0.481719 -0.639896 -0.140895 -0.196505 -0.175212 0.138511 0.181974 0.145384 0.158011 0.153365 0.153106 0.191477 0.160174 0.270688 0.206967 0.187447 0.171313 0.162724 0.161794 0.160959 0.154863 0.157615 0.260635 0.159702 0.167566 0.165987 -0.00000 1.0952 -4.7548 0.9865 4.9781 -147.8904 -173.0054 -174.4615 16.8978 6.0290 -11.2059 17.2287 -7.8863 -9.3424 16.8978 6.0290 -11.2059 115.0905 -43.5769 17.2526 -54.4385 42.0443 -24.7677 -47.8028 -18.1521 6.7988 11.7052 -13043.7081 -3136.0879 -1974.9197 670.7400 -73.7781 149.4317 -35.4317 97.2900 -34.9252 -2558.6547 -2752.0305 -894.6485 -83.0257 3.5321 -14.1612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-05-04T00:00:00.000 0 Single Point fenaminstrobinCONF114 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2123.6381687 RMSD=4.541e-09 Dipole=-0.6940539,-0.3631085,1.7950574 Quadrupole=10.7197193,-7.3970111,-3.3227082,2.6542893,13.3753367,-9.7161545 PG=C01 [X(C21H21Cl2N3O3)] 0 -5.048435957 1.5011932716 1.7513687416 0 -2.1738600683 -0.3322446485 -2.5761367075 0 1.9551468451 1.0150125068 1.7871361801 0 4.0888753728 -1.1970733474 2.1665009567 0 1.2851335617 -1.7393409895 -1.4636320623 0 2.9667365483 -1.7582247866 1.5938373989 0 0.6670179094 -2.6210075599 0.5297584764 0 0.9260307176 1.2127933872 0.8639648615 0 3.7377142305 0.9642278955 0.0328656947 0 3.5566505443 -0.3733827322 -0.3627908827 0 3.1796636411 1.5740826893 1.3028000879 0 4.5252500456 1.7974312972 -0.7697487411 0 4.1597733752 -0.8342661808 -1.5414594475 0 2.7329187124 -1.3442625461 0.4050183318 0 5.1408476519 1.3269965042 -1.9255230368 0 4.9584171272 0.0012333166 -2.3141101968 0 1.4991620179 -1.9256070641 -0.2624718646 0 -3.6533399568 0.6355442331 -0.4502027569 0 -0.1764178304 0.6435024019 1.2246477841 0 -2.5310191336 0.4170629038 0.4784241827 0 -1.2751822054 0.8469421914 0.2836284913 0 -4.8865979664 1.11676835 0.0330329702 0 -3.615358901 0.3643322607 -1.8327950321 0 -0.3598266092 -0.1389194903 2.4937269926 0 -5.991549928 1.3391968741 -0.7772932357 0 -4.7070492702 0.5762501491 -2.6686023172 0 -5.8941765876 1.06852537 -2.1382574509 0 -0.5907492813 -3.1607794536 0.0367533687 0 4.2328464274 -1.6584006493 3.5194717621 0 3.0531364513 2.6522526045 1.1659016677 0 3.8760112528 1.4068832644 2.1282654731 0 4.6531375034 2.8359611533 -0.481117359 0 4.0018003235 -1.8616450188 -1.8459996543 0 5.7481796183 1.995952824 -2.525348903 0 5.4233805249 -0.3778597119 -3.2171791942 0 -2.7898559609 -0.0925021616 1.3999849214 0 -1.0162480912 1.4035387056 -0.610426555 0 0.895921244 -2.6988906541 1.510078857 0 0.5894315346 -0.5290837763 2.8546966714 0 -1.0520904343 -0.9675539437 2.3434971288 0 -0.7782173295 0.5119452066 3.2693610328 0 -6.9098794149 1.7223405308 -0.3513746286 0 -4.6281851991 0.3481495276 -3.7236755672 0 -6.7464769476 1.2365068462 -2.7857470917 0 -1.1163616954 -3.6271149636 0.8694257207 0 -0.418324981 -3.9115087 -0.7391317062 0 -1.2144009108 -2.3682884853 -0.3841713993 0 5.1503524111 -1.195941665 3.883807634 0 3.3834132742 -1.3333070659 4.126042585 0 4.3259836691 -2.7473482989 3.5475264255