Gaussian 16 GINC-CIBELES2-170 PAULAPLA Optimization difenoconazole_RS CONF137 water EM64L-G16RevC.01 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 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;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1368,-.6755,2.0595;-7.4206,2.4823,.7802;3.4081,-.1986,-1.026;2.8181,.2143,1.0872;-2.786,.2101,-1.9861;4.0751,-2.3548,.6205;4.5579,-2.2347,1.8596;6.1929,-2.8038,.43;2.5019,-.5677,-.022;4.0159,1.052,-.6855;2.7093,-2.0525,.289;3.2402,1.4604,.5627;1.0658,-.3336,-.4913;5.4988,.8679,-.4479;-.0359,-.3676,.3618;.8062,-.1019,-1.8396;-1.3324,-.1771,-.0935;-.4727,.1056,-2.3206;-1.5445,.0664,-1.4424;5.0609,-2.6783,-.2172;5.8241,-2.5144,1.6924;-3.8271,.742,-1.2697;-5.068,.1444,-1.431;-3.6847,1.8743,-.479;-6.1801,.6832,-.8043;-4.7946,2.4054,.159;-6.0343,1.8084,-.009;3.8491,1.7561,-1.5038;2.4356,-2.6369,-.5885;2.0714,-2.3758,1.108;3.8511,1.9673,1.3085;2.3844,2.0997,.3196;5.9782,.3831,-1.2986;5.9737,1.8399,-.31;5.6921,.2695,.4442;1.6281,-.0741,-2.5399;-2.158,-.2306,.6037;-.6387,.2895,-3.3736;4.9066,-2.8322,-1.2729;6.5138,-2.5204,2.5217;-5.1706,-.7347,-2.0534;-2.7238,2.357,-.3571;-7.1482,.2203,-.9369;-4.6862,3.2877,.7744; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512901/Gau-8682.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512901/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF137/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF137 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 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 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 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 (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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.734 1.7318 1.402 1.4315 1.3935 1.4163 1.363 1.3711 1.3352 1.4375 1.3335 1.3074 1.31 1.3466 1.5311 1.5289 1.5253 1.5131 1.0923 1.0892 1.0873 1.0892 1.0955 1.3937 1.3925 1.0903 1.0905 1.0914 1.3873 1.382 1.0802 1.387 1.0818 1.3861 1.0818 1.078 1.0787 1.3867 1.3884 1.3855 1.082 1.386 1.0822 1.3856 1.0812 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.5181 105.4653 121.6098 122.5881 109.7228 127.4817 102.2575 101.88 105.9982 108.2546 110.308 110.5959 111.8072 109.7612 102.2784 110.3158 108.6757 113.7287 111.2725 110.2214 112.3004 108.1629 108.7376 108.8164 111.2137 107.4484 102.6505 108.853 111.2739 113.5592 111.8317 108.5687 123.4288 119.8538 116.7007 111.2525 109.7733 111.6338 107.6684 108.4195 107.9531 121.6593 116.0235 122.3115 122.3098 119.3508 118.3377 119.0863 119.6627 121.248 119.391 120.4182 120.1892 123.0726 116.6545 120.1923 110.5929 122.9614 126.4284 115.535 121.4804 122.9808 116.8395 122.4185 120.6277 119.8731 120.1265 119.9972 119.5081 121.2621 119.2277 119.3995 119.7829 120.817 119.692 119.6268 120.6781 119.5632 119.5415 120.8947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.6598 -135.3393 104.5497 -6.3538 114.9597 -124.0962 34.562 151.6819 -85.6763 -37.6392 -158.2701 82.1227 31.2724 -151.9912 -139.689 44.1785 -175.8941 -0.7696 86.0208 -153.8837 -37.4913 -88.1928 31.9027 148.2951 1.1725 179.745 175.995 -5.4324 0.1486 -179.1621 -0.9883 -179.4998 0.5204 179.8196 54.3198 -65.3958 176.4359 -61.4006 178.8838 60.7155 174.7724 55.0568 -63.1116 -167.6118 13.9246 -49.9277 131.6087 73.1887 -105.2749 26.4444 143.7778 -92.9291 -92.4896 24.8438 148.1369 142.3189 -100.3477 22.9454 54.0366 173.1066 -67.2268 168.2696 -72.6604 47.0062 -65.9801 53.0899 172.7566 0.3519 -178.7361 178.8603 -0.2277 179.4988 -0.9932 0.9341 -179.5579 -179.649 -0.2711 -0.5128 178.865 -0.8821 179.5879 179.6052 0.0752 177.2051 0.5798 -2.1626 -178.7879 -176.7414 0.0946 2.7896 179.6256 -175.8785 3.4698 0.3276 179.6759 176.3198 -3.1471 0.3303 -179.1366 -0.7205 179.5548 179.9304 0.2057 -0.5861 -179.9367 178.8917 -0.4589 -179.8118 0.4655 -0.09 -179.8128 -179.5318 0.191 -0.1881 179.5347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2705.2347260960 44 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= 712 RedAO= T EigKep= 1.44D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.37D-07 NBFU= 709 Berny optimization. local minimum Step number 47 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00501 0.00564 0.00699 0.00898 0.01075 0.01346 0.01478 0.01777 0.01993 0.02117 0.02177 0.02227 0.02247 0.02254 0.02268 0.02274 0.02277 0.02279 0.02299 0.02323 0.02384 0.02414 0.02471 0.02601 0.02652 0.02741 0.03036 0.03415 0.03963 0.04778 0.04956 0.05333 0.05616 0.05724 0.05787 0.05889 0.05987 0.06360 0.07164 0.07932 0.09516 0.09808 0.10903 0.11004 0.11889 0.12853 0.13763 0.14998 0.15409 0.15809 0.15896 0.15967 0.15984 0.16001 0.16007 0.16021 0.16056 0.16078 0.16166 0.16294 0.19282 0.20057 0.21153 0.22294 0.22539 0.22751 0.23248 0.23545 0.23966 0.24179 0.24661 0.24920 0.25212 0.26110 0.27026 0.27537 0.27832 0.29546 0.30060 0.31295 0.32038 0.32616 0.34121 0.34459 0.34542 0.34588 0.34739 0.34813 0.34894 0.34927 0.35444 0.35750 0.35784 0.35814 0.35894 0.36022 0.36114 0.36149 0.36204 0.36450 0.37384 0.39412 0.39609 0.40846 0.41970 0.43335 0.43471 0.43795 0.45379 0.45711 0.46505 0.47245 0.47918 0.48201 0.48683 0.48859 0.49577 0.50878 0.52226 0.53426 0.54471 0.56238 0.60039 0.60695 0.65061 -6.10867954e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34603 3.33897 2.68579 2.75301 2.67620 2.71817 2.61057 2.64090 2.57495 2.74343 2.53917 2.49647 2.50676 2.57501 2.90697 2.90768 2.89172 2.86758 2.06295 2.05866 2.05294 2.05708 2.06800 2.64458 2.64746 2.06435 2.06667 2.06544 2.63179 2.62093 2.04302 2.63006 2.04239 2.63171 2.04626 2.03684 2.03876 2.62428 2.62866 2.63422 2.04618 2.63080 2.04669 2.62847 2.04524 2.63120 2.04524 1.91058 1.83869 2.07610 2.13740 1.91065 2.23188 1.79039 1.79026 1.84329 1.88383 1.92899 1.92668 1.94928 1.92898 1.78644 1.91394 1.87716 1.99076 1.94456 1.94146 1.96715 1.88585 1.89297 1.88292 1.93422 1.89916 1.79376 1.88529 1.92239 1.98285 1.95224 1.92193 2.16473 2.08472 2.03373 1.92886 1.91361 1.93037 1.89335 1.89861 1.89836 2.13177 2.01362 2.13780 2.13663 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-0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00006 -0.00006 -0.00002 -0.00003 0.00004 0.00004 0.00000 0.00001 0.00004 0.00003 0.00004 0.00004 0.00000 0.00002 -0.00000 0.00002 -0.00010 -0.00003 -0.00009 -0.00003 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 0.00002 -0.00002 0.00006 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00005 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00005 3.34605 3.33898 2.68581 2.75300 2.67621 2.71818 2.61059 2.64092 2.57495 2.74343 2.53916 2.49646 2.50676 2.57500 2.90697 2.90770 2.89173 2.86759 2.06296 2.05866 2.05294 2.05708 2.06801 2.64459 2.64747 2.06435 2.06668 2.06545 2.63180 2.62094 2.04302 2.63008 2.04239 2.63171 2.04626 2.03684 2.03876 2.62428 2.62868 2.63423 2.04618 2.63080 2.04669 2.62847 2.04524 2.63122 2.04524 1.91059 1.83871 2.07612 2.13740 1.91065 2.23188 1.79040 1.79028 1.84328 1.88383 1.92897 1.92668 1.94930 1.92898 1.78645 1.91395 1.87716 1.99076 1.94456 1.94144 1.96716 1.88587 1.89294 1.88289 1.93424 1.89915 1.79375 1.88529 1.92237 1.98286 1.95225 1.92193 2.16474 2.08471 2.03373 1.92886 1.91360 1.93039 1.89335 1.89861 1.89835 2.13178 2.01361 2.13779 2.13664 2.06579 2.08070 2.07576 2.09621 2.11121 2.08064 2.11383 2.08871 2.14715 2.03402 2.10173 1.92799 2.14254 2.21252 2.00530 2.12440 2.15342 2.07051 2.09055 2.12100 2.08365 2.09139 2.10814 2.08329 2.09292 2.10697 2.07594 2.10070 2.10655 2.07627 2.10118 2.10573 2.07917 2.07781 2.12621 -0.28318 -2.34406 1.82779 -0.12390 1.99551 -2.17418 0.60205 2.63401 -1.49563 -0.66831 -2.76918 1.41430 0.22031 -2.94689 -1.86667 1.32502 -3.07137 -0.01020 1.53869 -2.66561 -0.60964 -1.50679 0.57209 2.62806 0.01726 -3.14078 3.07287 -0.08517 0.00013 -3.12955 -0.01588 -3.14021 0.00978 3.13923 0.97911 -1.10150 3.10424 -1.02744 -3.10805 1.09769 3.09045 1.00984 -1.06761 -2.96755 0.17823 -0.92089 2.22489 1.23136 -1.90605 0.47546 2.50773 -1.58621 -1.59033 0.44193 2.63117 2.47702 -1.77391 0.41534 0.96054 3.04676 -1.14305 2.95203 -1.24493 0.84844 -1.11371 0.97252 3.06589 -0.00733 3.13519 3.13018 -0.01048 -3.13333 -0.00322 0.01214 -3.14093 -3.14054 -0.00069 0.00018 3.14003 -0.00345 3.13322 -3.13347 0.00321 3.12413 0.00910 -0.01571 -3.13073 -3.12423 -0.00754 0.02220 3.13890 -3.08912 0.05313 0.00145 -3.13948 3.09273 -0.05272 0.00273 3.14046 -0.00507 3.13958 3.13586 -0.00268 -0.00317 -3.14017 -3.14087 0.00531 -3.13820 0.00467 0.00033 -3.13998 -3.14084 -0.00052 -0.00385 3.13647 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001208 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.939218e-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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7706 1.7669 1.4213 1.4568 1.4162 1.4384 1.3815 1.3975 1.3626 1.4518 1.3437 1.3211 1.3265 1.3626 1.5383 1.5387 1.5302 1.5175 1.0917 1.0894 1.0864 1.0886 1.0943 1.3995 1.401 1.0924 1.0936 1.093 1.3927 1.3869 1.0811 1.3918 1.0808 1.3926 1.0828 1.0778 1.0789 1.3887 1.391 1.394 1.0828 1.3922 1.0831 1.3909 1.0823 1.3924 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4682 105.3494 118.9515 122.4639 109.4719 127.8771 102.5817 102.5743 105.6126 107.9356 110.5229 110.3904 111.6857 110.5222 102.3554 109.6609 107.5532 114.0621 111.4149 111.2375 112.7094 108.051 108.4589 107.8835 110.8227 108.8137 102.7748 108.0193 110.1446 113.6092 111.8553 110.1183 124.0298 119.4454 116.5244 110.5154 109.6416 110.6021 108.4809 108.7824 108.7678 122.1416 115.3717 122.4867 122.42 118.3613 119.2155 118.9316 120.1053 120.963 119.2111 121.1135 119.6747 123.0212 116.5415 120.421 110.4669 122.7579 126.7676 114.8962 121.7187 123.3813 118.6321 119.7791 121.5246 119.3844 119.8278 120.7878 119.3635 119.917 120.7191 118.9421 120.3613 120.6964 118.9619 120.3878 120.6498 119.127 119.0503 121.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.2267 -134.3058 104.7226 -7.0981 114.3346 -124.5703 34.4963 150.919 -85.6931 -38.2919 -158.6628 81.0327 12.6056 -168.8581 -106.9273 75.9411 -175.9717 -0.5821 88.1639 -152.7245 -34.9256 -86.3267 32.7849 150.5838 0.9838 -179.9543 176.0548 -4.8833 0.0086 -179.3108 -0.9046 -179.9198 0.556 179.8627 56.094 -63.115 177.8554 -58.8733 -178.0822 62.8881 177.0661 57.8571 -61.1725 -170.0328 10.2092 -52.7671 127.475 70.5461 -109.2118 27.2422 143.6823 -90.8842 -91.1184 25.3218 150.7552 141.9221 -101.6378 23.7957 55.0366 174.5688 -65.4896 169.1398 -71.3279 48.6136 -63.8087 55.7236 175.6651 -0.4169 179.6368 179.3475 -0.5988 -179.5287 -0.1869 0.6955 -179.9627 -179.9419 -0.0412 0.0078 179.9085 -0.1982 179.5193 -179.5346 0.1829 179.0051 0.5236 -0.8947 -179.3762 -179.0092 -0.4325 1.2692 179.846 -176.9928 3.0447 0.0865 -179.876 177.1995 -3.0197 0.1531 179.9339 -0.2915 179.8838 179.6706 -0.1542 -0.1803 -179.9193 -179.9593 0.3017 -179.8061 0.2667 0.0181 -179.9091 -179.9561 -0.0288 -0.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526219048 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1368,-.6755,2.0595;-7.4206,2.4824,.7802;3.4081,-.1986,-1.026;2.8181,.2143,1.0872;-2.786,.2101,-1.9861;4.0751,-2.3548,.6205;4.5579,-2.2347,1.8596;6.1929,-2.8038,.43;2.5019,-.5677,-.022;4.0159,1.052,-.6855;2.7093,-2.0525,.289;3.2402,1.4604,.5627;1.0658,-.3336,-.4912;5.4988,.8679,-.4479;-.0359,-.3676,.3618;.8062,-.1019,-1.8396;-1.3324,-.1771,-.0935;-.4727,.1056,-2.3206;-1.5445,.0664,-1.4424;5.0609,-2.6783,-.2172;5.8241,-2.5144,1.6924;-3.8271,.742,-1.2697;-5.068,.1444,-1.431;-3.6847,1.8743,-.479;-6.1801,.6832,-.8043;-4.7946,2.4054,.159;-6.0343,1.8084,-.009;3.8491,1.7561,-1.5038;2.4356,-2.6369,-.5885;2.0714,-2.3758,1.108;3.8511,1.9673,1.3085;2.3844,2.0997,.3196;5.9782,.3831,-1.2986;5.9737,1.8399,-.31;5.6921,.2695,.4442;1.6281,-.0741,-2.5399;-2.158,-.2306,.6037;-.6387,.2895,-3.3736;4.9066,-2.8322,-1.2729;6.5138,-2.5204,2.5218;-5.1706,-.7347,-2.0534;-2.7238,2.357,-.3571;-7.1482,.2203,-.9369;-4.6862,3.2877,.7744; 0.000000 8.289966 0.000000 4.522087 11.300974 0.000000 2.987687 10.491393 2.232529 0.000000 5.068934 5.856216 6.281401 6.391445 0.000000 4.516717 12.472973 2.793754 2.897951 7.774823 0.000000 4.692214 12.918987 3.714055 3.101792 8.642858 1.335210 0.000000 6.622763 14.608020 4.081924 4.574956 9.774570 2.173250 2.245161 0.000000 3.152458 10.411698 1.401960 1.393494 5.694268 2.466034 3.247482 4.339095 0.000000 5.056316 11.618432 1.431519 2.297575 6.976070 3.649023 4.192076 4.566288 2.314257 0.000000 3.413016 11.109582 2.377957 2.405688 6.363549 1.437530 2.432456 3.566432 1.531140 3.506384 0.000000 4.053776 10.711898 2.303182 1.416306 6.661428 3.905899 4.131789 5.188395 2.236134 1.525346 3.563324 0.000000 2.736093 9.031385 2.406386 2.421174 4.167326 3.791695 4.618987 5.765212 1.528856 3.265052 2.502939 3.009548 0.000000 6.117153 13.077672 2.417155 3.157481 8.452003 3.681631 3.979432 3.838526 3.350183 1.513064 4.105254 2.544309 4.593142 0.000000 1.734024 7.926695 3.716916 3.001605 3.661928 4.573356 5.179927 6.688565 2.574402 4.419103 3.221845 3.756906 1.393714 5.728360 0.000000 3.997502 9.012340 2.727891 3.565619 3.608681 4.670486 5.684006 6.439585 2.529052 3.600754 3.458045 3.759844 1.392531 4.989793 2.371854 0.000000 2.653757 6.700923 4.831437 4.332860 2.417606 5.873100 6.537872 7.987745 3.854836 5.519533 4.472073 4.901087 2.436011 6.919741 1.387326 2.761907 0.000000 4.490725 7.971049 4.102330 4.738513 2.339702 5.948604 6.946745 7.775645 3.819026 4.869911 4.646828 4.892267 2.430283 6.304484 2.758584 1.381989 2.403938 0.000000 3.954790 6.731001 4.977097 5.045002 1.362988 6.457322 7.310025 8.462306 4.335041 5.697471 5.057917 5.371813 2.806789 7.158100 2.391511 2.389876 1.387012 1.386133 0.000000 5.782786 13.543066 3.087789 3.885649 8.546662 1.333457 2.182334 1.310001 3.322747 3.902045 2.485452 4.588187 4.640366 3.580569 5.625902 5.231854 6.866243 6.541759 7.257041 0.000000 5.988409 14.185253 4.311552 4.104628 9.751300 2.057528 1.307437 1.346645 4.214908 4.652209 3.447365 4.873527 5.671439 4.015801 6.381046 6.593515 7.737421 7.913133 8.413238 2.062978 0.000000 5.367079 4.488281 7.300149 7.070450 1.371105 8.695255 9.431903 10.763918 6.582418 7.870763 7.277642 7.336210 5.069834 9.362828 4.273937 4.743833 2.907167 3.572273 2.386768 9.581328 10.607687 0.000000 6.320310 3.986274 8.492722 8.278666 2.349446 9.697994 10.447295 11.788281 7.732789 9.159473 8.262714 8.644811 6.223761 10.637044 5.366470 5.893514 3.980829 4.680769 3.524437 10.584669 11.638837 1.386744 0.000000 5.248766 3.989043 7.409759 6.891636 2.418377 8.905549 9.502271 10.967147 6.666837 7.747113 7.542808 7.015033 5.238562 9.238508 4.364334 5.091640 3.144867 4.103260 2.962668 9.863048 10.695444 1.388372 2.410886 0.000000 7.067609 2.699414 9.631238 9.206780 3.624943 10.790199 11.441795 12.914095 8.806483 10.203330 9.364925 9.550647 7.323592 11.685776 6.341604 7.106068 4.974478 5.933552 4.719836 11.747491 12.671161 2.399340 1.385549 2.784192 0.000000 6.117424 2.699572 8.687370 7.975941 3.668145 10.076923 10.577892 12.162857 7.881107 8.953768 8.729244 8.100269 6.501523 10.425270 5.511514 6.453693 4.326655 5.487850 4.312667 11.095767 11.803061 2.396712 2.777574 1.386015 2.411158 0.000000 6.966403 1.731792 9.706767 9.061283 4.124869 10.951147 11.490512 13.075507 8.860736 10.101255 9.562761 9.298590 7.431816 11.579653 6.391688 7.334311 5.104580 6.258910 5.024706 11.969781 12.735835 2.756493 2.392597 2.397030 1.385606 1.386150 0.000000 5.691335 11.521818 2.060062 3.186444 6.829942 4.632879 5.266995 5.479592 3.067760 1.092330 4.361125 2.174594 3.624846 2.150605 4.804577 3.581186 5.707456 4.697843 5.652420 4.773626 5.687996 7.746457 9.061927 7.604163 10.110718 8.826189 9.995976 0.000000 4.017879 11.190415 2.661297 3.329174 6.109348 2.056490 3.264782 3.896474 2.146323 4.014282 1.089250 4.331332 2.681577 4.656906 3.487219 3.262900 4.526990 4.356574 4.886499 2.651729 4.086479 7.148594 8.046726 7.604034 9.235790 8.846458 9.583066 4.704764 0.000000 2.745721 10.668064 3.328823 2.695657 6.313072 2.062250 2.601417 4.198766 2.175175 4.329825 1.087289 4.047184 2.781959 4.968856 3.005012 3.931889 4.226564 4.938112 5.054037 3.283988 3.800440 7.082826 7.985571 7.329040 9.005643 8.420376 9.190048 5.201431 1.754678 0.000000 4.620014 11.295872 3.215212 2.046784 7.615347 4.382280 4.296538 5.386969 3.165009 2.200277 4.301429 1.089220 4.036288 2.647303 4.632146 4.843968 5.782145 5.944025 6.347678 5.037126 4.911777 8.191649 9.506770 7.745480 10.331441 8.732826 9.974083 2.820207 5.176994 4.697920 0.000000 3.972507 9.823343 2.853263 2.081348 5.968288 4.774067 5.087486 6.209770 2.691832 2.183967 4.165071 1.095522 2.884036 3.435896 3.456502 3.464169 4.378317 4.371536 4.761854 5.502780 5.916546 6.553794 7.901068 6.125618 8.753369 7.187376 8.430177 2.363957 4.823177 4.555212 1.773847 0.000000 6.820464 13.720663 2.649124 3.963143 8.792811 3.847160 4.340950 3.631860 3.823364 2.161926 4.374699 3.481626 5.029609 1.090254 6.284015 5.222794 7.430401 6.537216 7.530659 3.373810 4.167132 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4.929365 5.743227 4.088305 6.428228 6.705232 7.800650 8.028433 8.505085 2.098443 0.000000 5.277877 4.515389 7.352685 7.090863 1.397502 8.686263 9.404185 10.801247 6.585073 7.971215 7.252573 7.412190 5.065602 9.453534 4.217090 4.785016 2.829122 3.636046 2.393844 9.620064 10.613525 0.000000 5.809385 4.024280 8.250464 7.976460 2.396134 9.270586 9.982517 11.416915 7.395019 9.013412 7.824319 8.472511 5.906010 10.456472 4.959252 5.707429 3.601545 4.594530 3.356623 10.225343 11.214591 1.388710 0.000000 5.476581 4.023042 7.749720 7.221209 2.412248 9.193111 9.782093 11.294172 6.969112 8.137365 7.811795 7.393078 5.517589 9.628711 4.609145 5.354466 3.331527 4.319678 3.132308 10.184417 11.004044 1.391028 2.425602 0.000000 6.472752 2.729310 9.408404 8.897252 3.670966 10.291930 10.886676 12.469280 8.459483 10.103941 8.866560 9.419032 7.011245 11.541452 5.919091 6.952137 4.597592 5.888836 4.585248 11.325516 12.158226 2.402363 1.393968 2.800152 0.000000 6.169962 2.729448 8.967522 8.220583 3.680172 10.217492 10.697880 12.352208 8.084581 9.324929 8.851081 8.454404 6.682488 10.791216 5.623842 6.661507 4.384718 5.673995 4.420498 11.284177 11.959011 2.402544 2.799936 1.392158 2.432236 0.000000 6.620041 1.766907 9.709960 8.988541 4.145049 10.711617 11.203280 12.888143 8.748861 10.223916 9.317154 9.391561 7.330270 11.674473 6.188397 7.342092 4.903984 6.319263 4.992915 11.797826 12.489760 2.748482 2.398832 2.398762 1.390926 1.392372 0.000000 5.824854 11.818869 2.067217 3.208369 6.842531 4.664505 5.362463 5.515736 3.093250 1.091668 4.382739 2.180188 3.662279 2.166690 4.871812 3.564339 5.760971 4.684131 5.669901 4.773393 5.780248 7.879233 9.003408 8.010577 10.129994 9.253018 10.221155 0.000000 4.035876 10.907347 2.640809 3.344712 6.244270 2.067489 3.296276 3.936577 2.140653 4.014615 1.089397 4.347992 2.716743 4.625549 3.519104 3.346121 4.594503 4.457291 4.979670 2.680509 4.134374 7.151463 7.638301 7.879660 8.766925 8.974484 9.358374 4.695602 0.000000 2.717376 10.230419 3.344158 2.722290 6.391227 2.070391 2.612919 4.228451 2.175935 4.363236 1.086367 4.089206 2.786997 4.984021 3.000637 3.972636 4.249524 4.989446 5.096647 3.310416 3.830417 7.005508 7.459385 7.548399 8.389845 8.464650 8.835340 5.225273 1.769267 0.000000 4.773288 11.438480 3.239821 2.054908 7.615021 4.392115 4.357053 5.362561 3.192599 2.204726 4.326724 1.088558 4.064908 2.664200 4.702090 4.821887 5.830566 5.923084 6.353859 5.002585 4.943712 8.264926 9.335701 8.124068 10.201923 9.098951 10.076111 2.833539 5.185312 4.734877 0.000000 4.122490 10.046993 2.856739 2.085850 5.937529 4.785404 5.143219 6.213797 2.698135 2.187688 4.177920 1.094341 2.889608 3.455750 3.514564 3.401334 4.409796 4.313046 4.740406 5.489788 5.961881 6.636349 7.783886 6.506567 8.703981 7.576174 8.592476 2.373470 4.823600 4.572589 1.789421 0.000000 6.915250 13.834317 2.652258 3.978626 8.825765 3.870862 4.452505 3.667386 3.841713 2.158225 4.382093 3.489805 5.058414 1.092407 6.329508 5.231250 7.472188 6.547765 7.555041 3.344458 4.285413 9.893325 10.858828 10.183237 12.016165 11.403914 12.245492 2.536454 4.670952 5.369638 3.734678 4.306114 0.000000 6.903395 13.681886 3.376111 3.816444 9.100831 4.688666 4.888943 4.663659 4.258089 2.148113 5.118574 2.895986 5.411723 1.093637 6.503491 5.739825 7.641362 6.986984 7.841326 4.541012 4.833093 10.029717 11.109205 10.077212 12.156038 11.214318 12.184616 2.473153 5.685942 5.927829 2.671093 3.678694 1.773923 0.000000 5.929751 13.291058 2.736221 2.930746 8.828639 3.035354 3.140523 3.040081 3.313193 2.159747 3.740581 2.736670 4.754128 1.092983 5.781803 5.385285 7.074475 6.743357 7.479266 2.963937 3.087695 9.711617 10.634735 9.901208 11.667583 10.997045 11.814843 3.071909 4.406186 4.507522 2.678074 3.793588 1.776748 1.777584 0.000000 4.914585 10.066462 2.314256 3.798815 4.492481 4.678224 5.802532 6.210179 2.699064 3.178134 3.669484 3.748110 2.137880 4.469622 3.362217 1.081118 3.855368 2.134514 3.375202 4.998784 6.557183 5.731157 6.660867 6.297169 7.942272 7.636103 8.347566 2.981016 3.396976 4.370760 4.820523 3.558374 4.523278 5.216113 4.999470 0.000000 2.774342 5.587491 5.842744 5.071595 2.710592 6.630698 7.155144 8.806331 4.743323 6.502237 5.247709 5.723642 3.419377 7.866451 2.148872 3.854966 1.080787 3.400767 2.157058 7.735983 8.426589 2.538361 3.093324 2.916897 3.845178 3.699945 4.083202 6.731484 5.388507 4.794841 6.502144 5.163003 8.426283 8.508233 7.892776 4.936082 0.000000 5.621180 8.446361 4.720394 5.650736 2.563170 6.827459 7.906179 8.562120 4.695545 5.424510 5.571234 5.616075 3.424554 6.831996 3.853560 2.155971 3.393940 1.082834 2.145954 7.302403 8.817817 3.944443 4.884740 4.664842 6.215533 6.042207 6.682594 5.046042 5.197353 5.942471 6.660714 5.023922 6.944658 7.457487 7.377478 2.474221 4.292162 0.000000 6.238636 13.413768 3.016830 4.354073 8.465556 2.129437 3.235826 2.152457 3.535189 3.972458 2.829709 4.912399 4.704080 3.714112 5.811516 5.066935 6.969845 6.348112 7.192900 1.077848 3.155361 9.508318 10.109962 10.162425 11.288681 11.331825 11.834315 4.661357 2.605856 3.762638 5.481223 5.720704 3.272349 4.762398 3.453239 4.578525 7.844342 6.863365 0.000000 6.657272 14.533564 5.372171 4.852793 10.798436 3.134684 2.099485 2.153704 5.208303 5.519005 4.484579 5.585888 6.669552 4.726396 7.268603 7.687755 8.651235 9.005978 9.428739 3.140178 1.078864 11.478244 12.077415 11.802219 12.962406 12.700804 13.239542 6.563245 5.177402 4.693869 5.411220 6.636617 4.984140 5.300806 3.663228 7.563211 9.215018 9.819436 4.168532 0.000000 6.010787 4.887957 8.196202 8.125077 2.613408 9.094372 9.890663 11.205787 7.381813 9.103769 7.651419 8.705540 5.922986 10.506257 5.089980 5.655417 3.824724 4.564774 3.483266 9.980239 11.087987 2.144016 1.082791 3.400426 2.158880 3.882582 3.388595 9.117824 7.328807 7.309928 9.628387 8.107434 10.816385 11.237099 10.671068 6.550378 3.477270 4.793356 9.794339 11.988418 0.000000 5.432207 4.886016 7.282984 6.764599 2.640161 8.955500 9.531547 10.984979 6.610655 7.507097 7.629902 6.749302 5.220794 9.001926 4.472376 5.009755 3.366060 4.064114 3.093335 9.907116 10.710037 2.147270 3.400925 1.083062 3.883091 2.156751 3.388534 7.301584 7.768078 7.470718 7.440267 5.788200 9.586672 9.363403 9.342675 5.881685 3.197853 4.390112 9.890782 11.495264 4.284240 0.000000 7.123372 2.869660 10.188719 9.688660 4.546681 10.885996 11.473605 13.061617 9.204898 10.965322 9.471457 10.302741 7.788343 12.375507 6.679704 7.759111 5.409208 6.717998 5.441034 11.919631 12.746366 3.387237 2.153981 3.882427 1.082293 3.411367 2.154763 11.034424 9.320433 8.936309 11.093070 9.640008 12.822916 13.035521 12.456166 8.741722 4.630483 7.029891 11.878690 13.544138 2.495255 4.965382 0.000000 6.634073 2.868466 9.461723 8.569093 4.560566 10.764058 11.158072 12.866176 8.590900 9.670154 9.448517 8.700236 7.261517 11.116276 6.214656 7.296084 5.089203 6.384024 5.195804 11.852777 12.411515 3.387985 3.882206 2.152629 3.410822 1.082293 2.155577 9.577618 9.666042 9.063067 9.243894 7.777508 11.794893 11.447746 11.328495 8.246842 4.418589 6.758283 11.953642 13.101501 4.964872 2.492901 4.302300 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1781,1.9681,.5384;7.6754,1.3782,.7088;-3.2708,-1.3881,-.0872;-2.6596,.2824,1.3073;2.9687,-1.7451,-1.0353;-4.3798,1.0947,-.8877;-4.8217,2.0949,-.0746;-6.5682,.964,-.9626;-2.4622,-.2224,-.001;-3.6542,-1.8132,1.2524;-2.9704,.785,-1.0466;-2.832,-.8771,2.1409;-.9857,-.5698,-.2597;-5.155,-1.6692,1.4238;.076,.3173,-.0493;-.6516,-1.8427,-.7402;1.4025,-.0338,-.2874;.6589,-2.2245,-.9855;1.6869,-1.3144,-.7524;-5.4326,.43,-1.3928;-6.1346,1.9724,-.1552;4.0519,-.9737,-.6056;4.7689,-.2495,-1.549;4.4251,-.9924,.7343;5.8901,.4749,-1.1476;5.541,-.2669,1.1423;6.258,.4575,.1937;-3.3406,-2.8522,1.3705;-2.831,.343,-2.0325;-2.4066,1.7122,-.9954;-3.3516,-.567,3.0458;-1.8582,-1.3071,2.3945;-5.6841,-2.2146,.639;-5.4553,-2.0779,2.3928;-5.4479,-.6171,1.38;-1.4491,-2.5516,-.9139;2.1926,.6828,-.1131;.8938,-3.2168,-1.3497;-5.3267,-.4061,-2.0647;-6.7998,2.6359,.3751;4.4527,-.2527,-2.5846;3.8463,-1.5653,1.4483;6.4617,1.0432,-1.8699;5.847,-.2708,2.1804; 0.4578697 0.0632333 0.0606734 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= 711 711 711 711 711 MxSgAt= 44 MxSgA2= 44. 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= 712 RedAO= T EigKep= 1.20D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.47D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 1.15976453e+00 -1.95316374e+00 2.16575480e-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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000767043 -0.003159437 0.016113377 -0.012387572 0.005983408 0.007198225 0.005211687 -0.006308310 -0.012987792 0.001691186 -0.000070649 0.015867335 -0.002361589 -0.003477817 -0.011987716 -0.008930331 -0.000878259 -0.009036427 -0.005125248 0.003366159 0.018072767 0.014668723 -0.003216508 -0.002612522 -0.011098325 -0.010177804 -0.003990628 0.006100399 0.010567058 -0.000781648 -0.007186597 -0.004668706 -0.000696382 0.003001528 0.014645432 0.000153237 -0.000255652 0.000119824 -0.000889107 0.004792151 -0.000356637 0.000840070 -0.001514274 0.000800175 -0.006936651 0.003176782 0.000327400 -0.004283776 -0.004026632 -0.000743567 0.003218602 0.000492078 0.000154567 -0.004725242 0.007468632 0.000070839 0.002795841 -0.003529261 -0.002382852 -0.015480903 0.013608904 -0.000351854 0.012244032 -0.006183116 0.002015668 0.004487202 -0.001082614 -0.003570790 -0.002951210 0.003943614 0.003696126 0.000716764 -0.004452146 -0.002890632 -0.000878703 0.001477336 0.004198727 0.002665012 0.006437645 -0.003216276 -0.003764062 -0.001149282 -0.000630772 -0.000627358 0.000473906 0.001443341 -0.001328330 0.000097855 0.001491001 0.000763352 0.000605224 -0.001234520 0.000413850 -0.001493681 -0.001689161 -0.000507484 -0.000533409 -0.001131968 -0.001861620 0.000266719 0.002458895 0.000354281 -0.001315999 -0.001734520 0.001002356 0.001803697 -0.000021603 0.000753891 -0.000410281 0.000507428 -0.000897310 -0.001414691 0.000317318 -0.000518448 -0.000975477 0.000529199 -0.000120299 0.000176806 0.000159260 0.000485978 0.001270960 -0.000648000 -0.000582752 0.001018527 -0.001203442 -0.000755076 -0.001179877 -0.000042053 0.000357262 -0.000411262 0.000954313 0.000698012 0.018072767 0.005301115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96769078151 -2044.96769868881 -0.000007907299 -2044.96769869874 -0.000000009935 -2044.96769878792 -0.000000089181 -2044.96769878943 -0.000000001508 -2044.96769879016 -0.000000000734 -2044.96769879028 -0.000000000119 -2044.96769879001 0.000000000271 -2044.96769879002 -0.000000000005 -2044.96769879 9 2.038168353996e+03 -1.018801559786e+04 3.414946115129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT318775.800S 2021-07-15T14:35:38.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 H H H H H H H H H H H H H H H H H 0.468638 0.310815 -0.004215 0.017205 -0.014643 0.250968 -0.197720 -0.271711 -0.237276 0.307636 -1.050922 -0.188552 0.690338 -0.730422 -0.108164 -0.207614 0.136063 -0.502709 -0.903677 0.051979 -0.040994 -0.622366 -0.141912 0.087674 -0.604015 -0.538904 0.858008 0.182475 0.237376 0.234478 0.194392 0.189273 0.175410 0.168160 0.172094 0.169144 0.199847 0.166928 0.188250 0.170315 0.171411 0.192170 0.188341 0.186427 -0.00000 -101.56037 -101.55996 -19.17813 -19.14706 -19.14108 -14.40646 -14.34623 -14.31461 -10.30227 -10.25591 -10.25230 -10.24756 -10.24488 -10.24151 -10.22844 -10.22383 -10.22351 -10.22038 -10.19951 -10.19481 -10.19466 -10.19131 -10.19126 -10.19082 -10.18955 -10.18305 -10.15535 -9.47494 -9.47492 -7.23943 -7.23940 -7.22987 -7.22987 -7.22952 -7.22927 -1.10893 -1.09385 -1.08696 -1.00871 -0.91451 -0.90466 -0.90008 -0.85517 -0.85417 -0.84128 -0.81207 -0.77235 -0.77027 -0.75536 -0.74468 -0.73011 -0.69212 -0.66036 -0.63949 -0.63809 -0.63184 -0.61612 -0.60806 -0.59900 -0.58836 -0.56112 -0.54825 -0.53266 -0.51522 -0.50681 -0.50187 -0.49954 -0.48544 -0.47793 -0.47416 -0.46124 -0.45959 -0.45175 -0.44371 -0.44177 -0.43548 -0.42975 -0.42543 -0.42209 -0.41169 -0.40874 -0.40064 -0.39807 -0.39282 -0.38904 -0.38776 -0.37990 -0.36853 -0.36438 -0.35486 -0.34500 -0.33951 -0.33799 -0.32766 -0.32410 -0.32305 -0.30439 -0.29719 -0.28945 -0.28015 -0.27774 -0.27406 -0.26475 -0.25604 -0.24300 -0.03977 -0.03054 -0.02454 -0.02301 -0.00960 0.00050 0.00324 0.00645 0.01103 0.01912 0.02054 0.02691 0.02793 0.03234 0.03307 0.03907 0.04004 0.04348 0.04536 0.04695 0.05269 0.05563 0.05679 0.06178 0.06500 0.06909 0.07330 0.07561 0.07751 0.08113 0.08230 0.08788 0.08942 0.09169 0.09505 0.09719 0.09788 0.10305 0.10787 0.11072 0.11356 0.11622 0.12239 0.12443 0.12535 0.12753 0.12817 0.13112 0.13383 0.13614 0.13890 0.13956 0.14162 0.14523 0.14646 0.14946 0.15255 0.15423 0.15849 0.16006 0.16472 0.16925 0.17242 0.17487 0.17786 0.17909 0.18333 0.18463 0.18628 0.18955 0.19064 0.19387 0.19494 0.19603 0.19691 0.19816 0.20208 0.20652 0.20684 0.20985 0.21228 0.21415 0.21478 0.21752 0.21921 0.22422 0.22656 0.22833 0.23046 0.23211 0.23405 0.23765 0.23874 0.23985 0.24148 0.24667 0.24782 0.25153 0.25341 0.25581 0.25917 0.26031 0.26344 0.26476 0.26751 0.27070 0.27494 0.27652 0.27797 0.28149 0.28603 0.28867 0.29122 0.29274 0.29573 0.29846 0.29915 0.30397 0.30641 0.31286 0.31570 0.31701 0.32095 0.32750 0.32957 0.33134 0.33396 0.33513 0.33885 0.34188 0.34297 0.34540 0.35046 0.35719 0.36471 0.36814 0.37117 0.37769 0.37813 0.38536 0.38802 0.39199 0.40128 0.40451 0.41453 0.41815 0.42575 0.43034 0.43762 0.43913 0.44198 0.44447 0.45204 0.45582 0.45733 0.46175 0.46635 0.47308 0.47488 0.48333 0.49176 0.49562 0.50282 0.50773 0.51110 0.52293 0.52826 0.53267 0.54328 0.54954 0.55242 0.55539 0.56876 0.57387 0.57727 0.57771 0.59035 0.59112 0.59415 0.59704 0.60393 0.60838 0.61265 0.61862 0.62057 0.62476 0.62891 0.63167 0.63463 0.64246 0.65235 0.65921 0.66390 0.66797 0.66885 0.67435 0.68045 0.68400 0.68622 0.69162 0.69464 0.69721 0.70292 0.70602 0.71071 0.71295 0.71346 0.72094 0.72203 0.73098 0.73493 0.73597 0.73953 0.74353 0.74687 0.75578 0.75909 0.76656 0.77014 0.77629 0.78299 0.78552 0.79412 0.79814 0.80456 0.81227 0.82740 0.83950 0.84186 0.84381 0.84852 0.85250 0.85413 0.85821 0.86153 0.86708 0.86880 0.87747 0.88031 0.88738 0.88861 0.89322 0.89797 0.90137 0.90425 0.90907 0.92550 0.93478 0.93818 0.93946 0.94347 0.95307 0.95465 0.96265 0.96453 0.97822 0.98534 0.98733 0.99607 0.99968 1.00260 1.00948 1.01767 1.02239 1.02839 1.03331 1.04040 1.04573 1.05725 1.06946 1.07389 1.07696 1.08351 1.08817 1.09974 1.10595 1.11372 1.11880 1.12474 1.13707 1.14974 1.15375 1.17294 1.19209 1.19591 1.20498 1.20658 1.21199 1.22743 1.23150 1.23683 1.25846 1.26463 1.27778 1.28352 1.28999 1.29780 1.30057 1.31014 1.32212 1.32675 1.32859 1.33819 1.35672 1.36482 1.37598 1.39666 1.41131 1.42043 1.42607 1.43725 1.45484 1.45716 1.47899 1.48366 1.48641 1.50192 1.50895 1.51309 1.52605 1.52996 1.53730 1.54549 1.54876 1.55774 1.56415 1.57219 1.58837 1.59490 1.59750 1.60790 1.60839 1.61537 1.61983 1.62685 1.63485 1.65729 1.65859 1.66061 1.66945 1.67868 1.68330 1.68883 1.69226 1.69624 1.71307 1.71542 1.71668 1.71987 1.72928 1.73404 1.73865 1.75010 1.75453 1.76732 1.77096 1.77305 1.78557 1.78835 1.81120 1.81629 1.82258 1.83555 1.84006 1.84960 1.85959 1.87511 1.87911 1.89286 1.89843 1.90565 1.90786 1.91188 1.91832 1.93407 1.93613 1.93956 1.95072 1.95737 1.96018 1.96717 1.97310 1.98215 1.99648 2.01100 2.02057 2.02297 2.03108 2.03909 2.04847 2.05644 2.07029 2.07136 2.07852 2.09029 2.09379 2.10700 2.11826 2.13744 2.14323 2.17154 2.18967 2.19413 2.20767 2.21159 2.21775 2.23983 2.25158 2.26468 2.27418 2.28346 2.28928 2.30370 2.31237 2.32102 2.32724 2.34410 2.34914 2.36251 2.37226 2.37451 2.38874 2.39786 2.40395 2.41572 2.43092 2.43617 2.44029 2.46834 2.48506 2.50768 2.52765 2.53026 2.53465 2.54135 2.56212 2.56955 2.57565 2.59193 2.60081 2.60157 2.61239 2.62626 2.62915 2.64439 2.65271 2.65699 2.67078 2.68153 2.68387 2.68786 2.69965 2.70664 2.71035 2.71557 2.72021 2.72896 2.73608 2.74654 2.75761 2.76516 2.77190 2.77700 2.78166 2.79173 2.79933 2.80783 2.81076 2.81739 2.82974 2.83402 2.84706 2.85182 2.86094 2.87070 2.87543 2.88428 2.89766 2.90578 2.92025 2.93113 2.93470 2.94208 2.95871 2.96418 2.97831 2.99114 3.00119 3.02274 3.03609 3.04795 3.07292 3.09368 3.09669 3.10457 3.10852 3.11924 3.13050 3.13988 3.15064 3.16591 3.18295 3.19465 3.20941 3.22182 3.22987 3.23943 3.26465 3.31459 3.31811 3.33002 3.36222 3.39049 3.39741 3.41361 3.44015 3.46429 3.49635 3.52901 3.53622 3.56364 3.57468 3.62078 3.64087 3.66684 3.67356 3.68027 3.75365 3.78343 3.80219 3.80620 3.83280 3.84421 3.85301 3.87407 3.89233 3.94502 3.97792 3.99997 4.00901 4.05397 4.09066 4.11645 4.12517 4.13391 4.14713 4.15419 4.18129 4.19349 4.24185 4.27061 4.34083 4.35959 4.46600 4.64515 4.81345 4.82867 4.85017 5.10142 5.14216 5.19062 5.28592 5.42273 5.43541 5.44131 5.51883 5.55955 5.76568 5.87237 9.77425 9.82660 23.54210 23.55921 23.75795 23.83073 23.88620 23.89981 23.90143 23.90994 23.94326 23.95739 23.95927 23.97524 23.99826 24.04062 24.04412 24.08456 24.08849 24.17312 24.17377 25.82985 25.94557 26.12037 26.36395 26.59621 26.76445 35.48913 35.54272 35.67658 49.96947 49.98074 50.01065 215.76573 215.82974 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 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 H H H H H H H H H H H H H H H H H 0.452622 0.314757 -0.044406 -0.012600 -0.030529 0.260152 -0.216113 -0.273562 -0.132737 0.315307 -1.058607 -0.193454 0.743614 -0.722286 -0.137589 -0.108967 0.297211 -0.717844 -1.040864 0.026188 -0.034404 -0.398500 -0.163013 -0.015254 -0.578418 -0.571767 0.808458 0.186823 0.237716 0.233192 0.198139 0.191085 0.176690 0.169312 0.170572 0.174035 0.210042 0.168733 0.194298 0.178368 0.177701 0.181317 0.192426 0.192159 -0.00000 1.17196642e+00 -2.24284922e+00 -7.36203821e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9788 -5.7008 -0.1871 6.4348 -215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092 -33.7405 8.4934 25.2471 14.6471 -10.0383 -8.8092 121.4798 -25.8466 13.2212 -27.9340 -72.7427 44.0009 0.3639 -13.4496 8.2133 -15.2151 -23020.4712 -1960.4115 -1112.5064 142.1041 -782.8623 95.8604 14.7271 -49.7515 -25.6999 -3598.0337 -3172.9434 -522.8722 -65.5876 -34.8334 80.3991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2044.9676988 4.566E-9 3.985E-6 -15.9032189,12.7913005,3.1119184,21.3692066,-6.2081002,4.4306615 C01 [X(C19H17Cl2N3O3)] -0.7721496 1.2934747 -2.0347005 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0.000002007 0.000001252 0.000003788 0.000002143 -0.000002026 0.000003139 -0.000005012 0.000002238 -0.000004590 -0.000002599 -0.000000638 0.000000000 0.000003541 -0.000001893 0.000000128 0.000003319 0.000000724 0.000002181 0.000000547 0.000000730 0.000003038 0.000003313 0.000001344 -0.000000027 0.000003015 0.000001994 0.000002682 -0.000001275 0.000002482 -0.000000408 0.000000178 0.000000272 0.000003425 -0.000000328 0.000000439 0.000002321 -0.000004368 0.000001122 -0.000002500 -0.000000330 -0.000000310 -0.000000361 -0.000003889 0.000001856 -0.000001858 0.000001516 -0.000000403 -0.000002170 -0.000002335 -0.000002835 -0.000000884 0.000003658 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0057,-.5483,1.9749;-7.459,1.8297,1.1518;3.4393,-.254,-1.0819;2.8348,.2832,1.0288;-2.7169,.6675,-2.1816;3.9434,-2.3837,.7195;4.3587,-2.2816,2.0133;6.0676,-2.9295,.6801;2.4785,-.533,-.0724;4.1371,.9835,-.7594;2.6018,-2.0202,.3008;3.3549,1.4942,.4526;1.0592,-.2192,-.577;5.5974,.6864,-.4729;-.076,-.1982,.2411;.8574,.062,-1.9345;-1.3457,.0974,-.2488;-.3932,.3621,-2.4538;-1.4953,.383,-1.6027;4.9765,-2.7569,-.0543;5.6337,-2.6182,1.9337;-3.8117,.9339,-1.3548;-4.8066,-.0278,-1.2376;-3.9136,2.1671,-.7194;-5.9357,.2465,-.4674;-5.0365,2.4451,.0553;-6.0324,1.4789,.1701;4.0303,1.6541,-1.6142;2.3526,-2.6083,-.5818;1.911,-2.2766,1.0991;3.9783,1.9819,1.1999;2.5334,2.1547,.1585;6.0505,.1508,-1.3103;6.1412,1.6238,-.326;5.6962,.0774,.4292;1.7142,.0532,-2.5937;-2.1966,.1013,.4176;-.5238,.5838,-3.5056;4.8857,-2.9012,-1.1186;6.2673,-2.6507,2.8063;-4.698,-.9795,-1.7425;-3.1215,2.8977,-.8277;-6.7215,-.4908,-.3668;-5.1335,3.3997,.5559; Gaussian 16 GINC-CIBELES2-170 PAULAPLA Optimization difenoconazole_RS CONF137 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0057,-.5483,1.9749;-7.459,1.8297,1.1518;3.4393,-.254,-1.0819;2.8348,.2832,1.0288;-2.7169,.6675,-2.1816;3.9434,-2.3837,.7195;4.3587,-2.2816,2.0133;6.0676,-2.9295,.6801;2.4785,-.533,-.0724;4.1371,.9835,-.7594;2.6018,-2.0202,.3008;3.3549,1.4942,.4526;1.0592,-.2192,-.577;5.5974,.6864,-.4729;-.076,-.1982,.2411;.8574,.062,-1.9345;-1.3457,.0974,-.2488;-.3932,.3621,-2.4538;-1.4953,.383,-1.6027;4.9765,-2.7569,-.0544;5.6337,-2.6182,1.9337;-3.8117,.9339,-1.3548;-4.8066,-.0278,-1.2376;-3.9136,2.1671,-.7194;-5.9357,.2465,-.4674;-5.0365,2.4451,.0553;-6.0324,1.4789,.1701;4.0303,1.6541,-1.6142;2.3526,-2.6083,-.5818;1.911,-2.2766,1.0991;3.9783,1.9819,1.1999;2.5334,2.1547,.1585;6.0505,.1508,-1.3103;6.1412,1.6238,-.326;5.6962,.0774,.4292;1.7142,.0532,-2.5937;-2.1966,.1013,.4176;-.5238,.5838,-3.5056;4.8857,-2.9012,-1.1186;6.2673,-2.6507,2.8063;-4.698,-.9795,-1.7425;-3.1215,2.8977,-.8277;-6.7215,-.4908,-.3668;-5.1335,3.3997,.5559; Optimization difenoconazole_RS CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 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 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 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 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/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF137/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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7706 1.7669 1.4213 1.4568 1.4162 1.4384 1.3815 1.3975 1.3626 1.4518 1.3437 1.3211 1.3265 1.3626 1.5383 1.5387 1.5302 1.5175 1.0917 1.0894 1.0864 1.0886 1.0943 1.3995 1.401 1.0924 1.0936 1.093 1.3927 1.3869 1.0811 1.3918 1.0808 1.3926 1.0828 1.0778 1.0789 1.3887 1.391 1.394 1.0828 1.3922 1.0831 1.3909 1.0823 1.3924 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4682 105.3494 118.9515 122.4639 109.4719 127.8771 102.5817 102.5743 105.6126 107.9356 110.5229 110.3904 111.6857 110.5222 102.3554 109.6609 107.5532 114.0621 111.4149 111.2375 112.7094 108.051 108.4589 107.8835 110.8227 108.8137 102.7748 108.0193 110.1446 113.6092 111.8553 110.1183 124.0298 119.4454 116.5244 110.5154 109.6416 110.6021 108.4809 108.7824 108.7678 122.1416 115.3717 122.4867 122.42 118.3613 119.2155 118.9316 120.1053 120.963 119.2111 121.1135 119.6747 123.0212 116.5415 120.421 110.4669 122.7579 126.7676 114.8962 121.7187 123.3813 118.6321 119.7791 121.5246 119.3844 119.8278 120.7878 119.3635 119.917 120.7191 118.9421 120.3613 120.6964 118.9619 120.3878 120.6498 119.127 119.0503 121.8227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -16.2267 -134.3058 104.7226 -7.0981 114.3346 -124.5703 34.4963 150.919 -85.6931 -38.2919 -158.6628 81.0327 12.6056 -168.8581 -106.9273 75.9411 -175.9717 -0.5821 88.1639 -152.7245 -34.9256 -86.3267 32.7849 150.5838 0.9838 -179.9543 176.0548 -4.8833 0.0086 -179.3108 -0.9046 -179.9198 0.556 179.8627 56.094 -63.115 177.8554 -58.8733 -178.0822 62.8881 177.0661 57.8571 -61.1725 -170.0328 10.2092 -52.7671 127.475 70.5461 -109.2118 27.2422 143.6823 -90.8842 -91.1184 25.3218 150.7552 141.9221 -101.6378 23.7957 55.0366 174.5688 -65.4896 169.1398 -71.3279 48.6136 -63.8087 55.7236 175.6651 -0.4169 179.6368 179.3475 -0.5988 -179.5287 -0.1869 0.6955 -179.9627 -179.9419 -0.0412 0.0078 179.9085 -0.1982 179.5193 -179.5346 0.1829 179.0051 0.5236 -0.8947 -179.3762 -179.0092 -0.4325 1.2692 179.846 -176.9928 3.0447 0.0865 -179.876 177.1995 -3.0197 0.1531 179.9339 -0.2915 179.8838 179.6706 -0.1542 -0.1803 -179.9193 -179.9593 0.3017 -179.8061 0.2667 0.0181 -179.9091 -179.9561 -0.0288 -0.2178 179.7094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00283 0.00421 0.00480 0.00567 0.00767 0.00922 0.01259 0.01419 0.01440 0.01682 0.01741 0.01747 0.01802 0.01836 0.02066 0.02134 0.02328 0.02441 0.02483 0.02565 0.02601 0.02693 0.02803 0.02947 0.03013 0.03088 0.03535 0.03665 0.03766 0.04197 0.04365 0.04394 0.04498 0.05046 0.05269 0.05703 0.05873 0.06291 0.06770 0.07284 0.08492 0.09125 0.09346 0.10412 0.10506 0.10643 0.10855 0.11042 0.11192 0.11570 0.11582 0.11859 0.11998 0.12059 0.12066 0.12295 0.12332 0.14435 0.14708 0.15331 0.15545 0.16165 0.17448 0.17494 0.18002 0.18064 0.19315 0.19358 0.19525 0.20720 0.20977 0.21444 0.21851 0.22482 0.23364 0.24004 0.24227 0.24872 0.25118 0.25146 0.25546 0.28009 0.28985 0.29298 0.29892 0.29964 0.31298 0.32000 0.33237 0.33434 0.33550 0.33671 0.34204 0.34380 0.34681 0.34882 0.35302 0.35823 0.35986 0.36092 0.36219 0.36260 0.36312 0.36542 0.36770 0.37056 0.37184 0.37604 0.38394 0.39706 0.40856 0.41294 0.41797 0.43156 0.44528 0.44761 0.45681 0.46611 0.46758 0.48215 0.48844 0.51066 0.51688 0.52479 0.54926 Angle between quadratic step and forces= 76.18 degrees. 1 2 0.00025518 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34603 3.33897 2.68579 2.75301 2.67620 2.71817 2.61057 2.64090 2.57495 2.74343 2.53917 2.49647 2.50676 2.57501 2.90697 2.90768 2.89172 2.86758 2.06295 2.05866 2.05294 2.05708 2.06800 2.64458 2.64746 2.06435 2.06667 2.06544 2.63179 2.62093 2.04302 2.63006 2.04239 2.63171 2.04626 2.03684 2.03876 2.62428 2.62866 2.63422 2.04618 2.63080 2.04669 2.62847 2.04524 2.63120 2.04524 1.91058 1.83869 2.07610 2.13740 1.91065 2.23188 1.79039 1.79026 1.84329 1.88383 1.92899 1.92668 1.94928 1.92898 1.78644 1.91394 1.87716 1.99076 1.94456 1.94146 1.96715 1.88585 1.89297 1.88292 1.93422 1.89916 1.79376 1.88529 1.92239 1.98285 1.95224 1.92193 2.16473 2.08472 2.03373 1.92886 1.91361 1.93037 1.89335 1.89861 1.89836 2.13177 2.01362 2.13780 2.13663 2.06579 2.08070 2.07575 2.09623 2.11120 2.08063 2.11383 2.08872 2.14713 2.03403 2.10174 1.92801 2.14253 2.21251 2.00532 2.12439 2.15341 2.07052 2.09054 2.12100 2.08365 2.09139 2.10814 2.08329 2.09295 2.10695 2.07593 2.10070 2.10655 2.07628 2.10116 2.10574 2.07916 2.07782 2.12621 -0.28321 -2.34408 1.82775 -0.12388 1.99551 -2.17416 0.60207 2.63403 -1.49563 -0.66832 -2.76919 1.41429 0.22001 -2.94713 -1.86623 1.32542 -3.07129 -0.01016 1.53875 -2.66555 -0.60957 -1.50669 0.57221 2.62818 0.01717 -3.14080 3.07274 -0.08523 0.00015 -3.12956 -0.01579 -3.14019 0.00970 3.13920 0.97903 -1.10156 3.10416 -1.02753 -3.10812 1.09760 3.09039 1.00980 -1.06766 -2.96763 0.17818 -0.92096 2.22486 1.23126 -1.90611 0.47547 2.50773 -1.58623 -1.59032 0.44195 2.63118 2.47701 -1.77391 0.41531 0.96057 3.04680 -1.14301 2.95205 -1.24491 0.84847 -1.11367 0.97256 3.06593 -0.00728 3.13525 3.13021 -0.01045 -3.13337 -0.00326 0.01214 -3.14094 -3.14058 -0.00072 0.00014 3.14000 -0.00346 3.13320 -3.13347 0.00319 3.12423 0.00914 -0.01562 -3.13070 -3.12430 -0.00755 0.02215 3.13890 -3.08911 0.05314 0.00151 -3.13943 3.09271 -0.05270 0.00267 3.14044 -0.00509 3.13956 3.13584 -0.00269 -0.00315 -3.14018 -3.14088 0.00527 -3.13821 0.00465 0.00032 -3.14001 -3.14083 -0.00050 -0.00380 3.13652 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00004 3.34604 3.33898 2.68579 2.75301 2.67622 2.71818 2.61060 2.64094 2.57494 2.74343 2.53917 2.49646 2.50676 2.57500 2.90698 2.90771 2.89173 2.86759 2.06296 2.05866 2.05294 2.05708 2.06801 2.64460 2.64746 2.06435 2.06668 2.06545 2.63181 2.62094 2.04302 2.63008 2.04239 2.63171 2.04626 2.03684 2.03876 2.62427 2.62869 2.63424 2.04618 2.63080 2.04669 2.62847 2.04524 2.63123 2.04524 1.91059 1.83871 2.07610 2.13740 1.91064 2.23188 1.79040 1.79028 1.84328 1.88383 1.92898 1.92669 1.94929 1.92897 1.78644 1.91395 1.87717 1.99076 1.94456 1.94144 1.96716 1.88586 1.89295 1.88288 1.93425 1.89915 1.79376 1.88530 1.92238 1.98286 1.95224 1.92192 2.16474 2.08471 2.03373 1.92886 1.91360 1.93039 1.89335 1.89861 1.89835 2.13178 2.01362 2.13779 2.13663 2.06580 2.08070 2.07576 2.09622 2.11121 2.08064 2.11382 2.08872 2.14714 2.03403 2.10173 1.92800 2.14253 2.21252 2.00530 2.12440 2.15342 2.07051 2.09055 2.12101 2.08365 2.09140 2.10814 2.08329 2.09292 2.10697 2.07594 2.10069 2.10655 2.07627 2.10118 2.10572 2.07918 2.07781 2.12620 -0.28318 -2.34406 1.82778 -0.12389 1.99551 -2.17418 0.60204 2.63400 -1.49565 -0.66829 -2.76917 1.41431 0.22035 -2.94686 -1.86665 1.32504 -3.07133 -0.01020 1.53863 -2.66570 -0.60973 -1.50681 0.57205 2.62802 0.01726 -3.14078 3.07283 -0.08521 0.00013 -3.12955 -0.01588 -3.14021 0.00977 3.13923 0.97909 -1.10150 3.10424 -1.02746 -3.10806 1.09769 3.09044 1.00985 -1.06759 -2.96757 0.17820 -0.92091 2.22487 1.23133 -1.90608 0.47545 2.50772 -1.58623 -1.59034 0.44194 2.63116 2.47701 -1.77391 0.41532 0.96054 3.04676 -1.14305 2.95202 -1.24494 0.84843 -1.11371 0.97252 3.06589 -0.00732 3.13520 3.13020 -0.01046 -3.13333 -0.00322 0.01214 -3.14094 -3.14056 -0.00069 0.00016 3.14003 -0.00346 3.13323 -3.13347 0.00321 3.12414 0.00911 -0.01572 -3.13074 -3.12423 -0.00754 0.02220 3.13889 -3.08911 0.05312 0.00147 -3.13948 3.09272 -0.05273 0.00271 3.14046 -0.00508 3.13956 3.13587 -0.00267 -0.00317 -3.14017 -3.14088 0.00530 -3.13820 0.00467 0.00034 -3.13998 -3.14084 -0.00051 -0.00384 3.13648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001266 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.014239e-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 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7706 1.7669 1.4213 1.4568 1.4162 1.4384 1.3815 1.3975 1.3626 1.4518 1.3437 1.3211 1.3265 1.3626 1.5383 1.5387 1.5302 1.5175 1.0917 1.0894 1.0864 1.0886 1.0943 1.3995 1.401 1.0924 1.0936 1.093 1.3927 1.3869 1.0811 1.3918 1.0808 1.3926 1.0828 1.0778 1.0789 1.3887 1.391 1.394 1.0828 1.3922 1.0831 1.3909 1.0823 1.3924 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.4682 105.3494 118.9515 122.4639 109.4719 127.8771 102.5817 102.5743 105.6126 107.9356 110.5229 110.3904 111.6857 110.5222 102.3554 109.6609 107.5532 114.0621 111.4149 111.2375 112.7094 108.051 108.4589 107.8835 110.8227 108.8137 102.7748 108.0193 110.1446 113.6092 111.8553 110.1183 124.0298 119.4454 116.5244 110.5154 109.6416 110.6021 108.4809 108.7824 108.7678 122.1416 115.3717 122.4867 122.42 118.3613 119.2155 118.9316 120.1053 120.963 119.2111 121.1135 119.6747 123.0212 116.5415 120.421 110.4669 122.7579 126.7676 114.8962 121.7187 123.3813 118.6321 119.7791 121.5246 119.3844 119.8278 120.7878 119.3635 119.917 120.7191 118.9421 120.3613 120.6964 118.9619 120.3878 120.6498 119.127 119.0503 121.8227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -16.2267 -134.3058 104.7226 -7.0981 114.3346 -124.5703 34.4963 150.919 -85.6931 -38.2919 -158.6628 81.0327 12.6056 -168.8581 -106.9273 75.9411 -175.9717 -0.5821 88.1639 -152.7245 -34.9256 -86.3267 32.7849 150.5838 0.9838 -179.9543 176.0548 -4.8833 0.0086 -179.3108 -0.9046 -179.9198 0.556 179.8627 56.094 -63.115 177.8554 -58.8733 -178.0822 62.8881 177.0661 57.8571 -61.1725 -170.0328 10.2092 -52.7671 127.475 70.5461 -109.2118 27.2422 143.6823 -90.8842 -91.1184 25.3218 150.7552 141.9221 -101.6378 23.7957 55.0366 174.5688 -65.4896 169.1398 -71.3279 48.6136 -63.8087 55.7236 175.6651 -0.4169 179.6368 179.3475 -0.5988 -179.5287 -0.1869 0.6955 -179.9627 -179.9419 -0.0412 0.0078 179.9085 -0.1982 179.5193 -179.5346 0.1829 179.0051 0.5236 -0.8947 -179.3762 -179.0092 -0.4325 1.2692 179.846 -176.9928 3.0447 0.0865 -179.876 177.1995 -3.0197 0.1531 179.9339 -0.2915 179.8838 179.6706 -0.1542 -0.1803 -179.9193 -179.9593 0.3017 -179.8061 0.2667 0.0181 -179.9091 -179.9561 -0.0288 -0.2178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.9772053622 44 44 44 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 -0.0525841233 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.877483 0.000000 4.606534 11.318337 0.000000 3.096809 10.410084 2.260297 0.000000 5.115384 5.911829 6.321190 6.424617 0.000000 4.522230 12.163738 2.834626 2.904666 7.879532 0.000000 4.685578 12.542111 3.812724 3.141619 8.738366 1.362605 0.000000 6.640309 14.347243 4.143784 4.570995 9.914427 2.193537 2.262219 0.000000 3.210386 10.287692 1.421259 1.416182 5.734359 2.489639 3.307992 4.380743 0.000000 5.185673 11.783015 1.456831 2.320344 7.007169 3.682776 4.289261 4.594584 2.349996 0.000000 3.421813 10.805830 2.394349 2.426934 6.455578 1.451758 2.467375 3.603180 1.538304 3.536054 0.000000 4.207863 10.841713 2.327659 1.438396 6.670051 3.931374 4.207125 5.194159 2.270017 1.530232 3.597415 0.000000 2.780329 8.930152 2.433283 2.446119 4.197665 3.832059 4.674353 5.831789 1.538681 3.309568 2.528534 3.044009 0.000000 6.227623 13.206701 2.431587 3.170119 8.488086 3.685555 4.065083 3.824300 3.372610 1.517459 4.110775 2.556917 4.628816 0.000000 1.770645 7.710450 3.756429 3.053653 3.686934 4.600141 5.210363 6.737713 2.595397 4.488621 3.239407 3.831439 1.399451 5.786163 0.000000 4.047380 9.045051 2.737330 3.569318 3.633650 4.748620 5.773829 6.552234 2.539623 3.603686 3.517839 3.739912 1.400976 4.999354 2.381664 0.000000 2.681046 6.506566 4.869674 4.375305 2.437403 5.921884 6.581579 8.061165 3.879877 5.577386 4.513187 4.953661 2.447785 6.971637 1.392683 2.774261 0.000000 4.538831 8.067240 4.116956 4.749111 2.359490 6.034547 7.037360 7.899213 3.836531 4.876525 4.715166 4.876133 2.443311 6.317877 2.770744 1.386937 2.416467 0.000000 3.989928 6.726536 5.002716 5.067968 1.381452 6.528984 7.378702 8.566313 4.355733 5.726762 5.117110 5.383627 2.817874 7.188500 2.398321 2.397560 1.391768 1.392639 0.000000 5.805603 13.309221 3.111838 3.873281 8.685680 1.343670 2.209701 1.326521 3.344560 3.897721 2.511648 4.578029 4.696618 3.523800 5.671187 5.333735 6.939421 6.657272 7.358071 0.000000 5.996732 13.849749 4.415780 4.131720 9.872424 2.094317 1.321073 1.362635 4.281092 4.739740 3.495243 4.929365 5.743227 4.088305 6.428228 6.705232 7.800650 8.028433 8.505085 2.098443 0.000000 5.277877 4.515389 7.352685 7.090863 1.397502 8.686263 9.404185 10.801247 6.585073 7.971215 7.252573 7.412190 5.065602 9.453534 4.217090 4.785016 2.829122 3.636046 2.393844 9.620064 10.613525 0.000000 5.809385 4.024280 8.250464 7.976460 2.396134 9.270586 9.982517 11.416915 7.395019 9.013412 7.824319 8.472511 5.906010 10.456472 4.959252 5.707429 3.601545 4.594530 3.356623 10.225343 11.214591 1.388710 0.000000 5.476581 4.023042 7.749720 7.221209 2.412248 9.193111 9.782093 11.294172 6.969112 8.137365 7.811795 7.393078 5.517589 9.628711 4.609145 5.354466 3.331527 4.319678 3.132308 10.184417 11.004044 1.391028 2.425602 0.000000 6.472752 2.729310 9.408404 8.897252 3.670966 10.291930 10.886676 12.469280 8.459483 10.103941 8.866560 9.419032 7.011245 11.541452 5.919091 6.952137 4.597592 5.888836 4.585248 11.325516 12.158226 2.402363 1.393968 2.800152 0.000000 6.169962 2.729448 8.967522 8.220583 3.680172 10.217492 10.697880 12.352208 8.084581 9.324929 8.851081 8.454404 6.682488 10.791216 5.623842 6.661507 4.384718 5.673995 4.420498 11.284177 11.959011 2.402544 2.799936 1.392158 2.432236 0.000000 6.620041 1.766907 9.709960 8.988541 4.145049 10.711617 11.203280 12.888143 8.748861 10.223916 9.317154 9.391561 7.330270 11.674473 6.188397 7.342092 4.903984 6.319263 4.992915 11.797826 12.489760 2.748482 2.398832 2.398762 1.390926 1.392372 0.000000 5.824854 11.818869 2.067217 3.208369 6.842531 4.664505 5.362463 5.515736 3.093250 1.091668 4.382739 2.180188 3.662279 2.166690 4.871812 3.564339 5.760971 4.684131 5.669901 4.773393 5.780248 7.879233 9.003408 8.010577 10.129994 9.253018 10.221155 0.000000 4.035876 10.907347 2.640809 3.344712 6.244270 2.067489 3.296276 3.936577 2.140653 4.014615 1.089397 4.347992 2.716743 4.625549 3.519104 3.346121 4.594503 4.457291 4.979670 2.680509 4.134374 7.151463 7.638301 7.879660 8.766925 8.974484 9.358374 4.695602 0.000000 2.717376 10.230419 3.344158 2.722290 6.391227 2.070391 2.612919 4.228451 2.175935 4.363236 1.086367 4.089206 2.786997 4.984021 3.000637 3.972636 4.249524 4.989446 5.096647 3.310416 3.830417 7.005508 7.459385 7.548399 8.389845 8.464650 8.835340 5.225273 1.769267 0.000000 4.773288 11.438480 3.239821 2.054908 7.615021 4.392115 4.357053 5.362561 3.192599 2.204726 4.326724 1.088558 4.064908 2.664200 4.702090 4.821887 5.830566 5.923084 6.353859 5.002585 4.943712 8.264926 9.335701 8.124068 10.201923 9.098951 10.076111 2.833539 5.185312 4.734877 0.000000 4.122490 10.046993 2.856739 2.085850 5.937529 4.785404 5.143219 6.213797 2.698135 2.187688 4.177920 1.094341 2.889608 3.455750 3.514564 3.401334 4.409796 4.313046 4.740406 5.489788 5.961881 6.636349 7.783886 6.506567 8.703981 7.576174 8.592476 2.373470 4.823600 4.572589 1.789421 0.000000 6.915250 13.834317 2.652258 3.978626 8.825765 3.870862 4.452505 3.667386 3.841713 2.158225 4.382093 3.489805 5.058414 1.092407 6.329508 5.231250 7.472188 6.547765 7.555041 3.344458 4.285413 9.893325 10.858828 10.183237 12.016165 11.403914 12.245492 2.536454 4.670952 5.369638 3.734678 4.306114 0.000000 6.903395 13.681886 3.376111 3.816444 9.100831 4.688666 4.888943 4.663659 4.258089 2.148113 5.118574 2.895986 5.411723 1.093637 6.503491 5.739825 7.641362 6.986984 7.841326 4.541012 4.833093 10.029717 11.109205 10.077212 12.156038 11.214318 12.184616 2.473153 5.685942 5.927829 2.671093 3.678694 1.773923 0.000000 5.929751 13.291058 2.736221 2.930746 8.828639 3.035354 3.140523 3.040081 3.313193 2.159747 3.740581 2.736670 4.754128 1.092983 5.781803 5.385285 7.074475 6.743357 7.479266 2.963937 3.087695 9.711617 10.634735 9.901208 11.667583 10.997045 11.814843 3.071909 4.406186 4.507522 2.678074 3.793588 1.776748 1.777584 0.000000 4.914585 10.066462 2.314256 3.798815 4.492481 4.678224 5.802532 6.210179 2.699064 3.178134 3.669484 3.748110 2.137880 4.469622 3.362217 1.081118 3.855368 2.134514 3.375202 4.998784 6.557183 5.731157 6.660867 6.297169 7.942272 7.636103 8.347566 2.981016 3.396976 4.370760 4.820523 3.558374 4.523278 5.216113 4.999470 0.000000 2.774342 5.587491 5.842744 5.071595 2.710592 6.630698 7.155144 8.806331 4.743323 6.502237 5.247709 5.723642 3.419377 7.866451 2.148872 3.854966 1.080787 3.400767 2.157058 7.735983 8.426589 2.538361 3.093324 2.916897 3.845178 3.699945 4.083202 6.731484 5.388507 4.794841 6.502144 5.163003 8.426283 8.508233 7.892776 4.936082 0.000000 5.621180 8.446361 4.720394 5.650736 2.563170 6.827459 7.906179 8.562120 4.695545 5.424510 5.571234 5.616075 3.424554 6.831996 3.853560 2.155971 3.393940 1.082834 2.145954 7.302403 8.817817 3.944443 4.884740 4.664842 6.215533 6.042207 6.682594 5.046042 5.197353 5.942471 6.660714 5.023922 6.944658 7.457487 7.377478 2.474221 4.292162 0.000000 6.238636 13.413768 3.016830 4.354073 8.465556 2.129437 3.235826 2.152457 3.535189 3.972458 2.829709 4.912399 4.704080 3.714112 5.811516 5.066935 6.969845 6.348112 7.192900 1.077848 3.155361 9.508318 10.109962 10.162425 11.288681 11.331825 11.834315 4.661357 2.605856 3.762638 5.481223 5.720704 3.272349 4.762398 3.453239 4.578525 7.844342 6.863365 0.000000 6.657272 14.533564 5.372171 4.852793 10.798436 3.134684 2.099485 2.153704 5.208303 5.519005 4.484579 5.585888 6.669552 4.726396 7.268603 7.687755 8.651235 9.005978 9.428739 3.140178 1.078864 11.478244 12.077415 11.802219 12.962406 12.700804 13.239542 6.563245 5.177402 4.693869 5.411220 6.636617 4.984140 5.300806 3.663228 7.563211 9.215018 9.819436 4.168532 0.000000 6.010787 4.887957 8.196202 8.125077 2.613408 9.094372 9.890663 11.205787 7.381813 9.103769 7.651419 8.705540 5.922986 10.506257 5.089980 5.655417 3.824724 4.564774 3.483266 9.980239 11.087987 2.144016 1.082791 3.400426 2.158880 3.882582 3.388595 9.117824 7.328807 7.309928 9.628387 8.107434 10.816385 11.237099 10.671068 6.550378 3.477270 4.793356 9.794339 11.988418 0.000000 5.432207 4.886016 7.282984 6.764599 2.640161 8.955500 9.531547 10.984979 6.610655 7.507097 7.629902 6.749302 5.220794 9.001926 4.472376 5.009755 3.366060 4.064114 3.093335 9.907116 10.710037 2.147270 3.400925 1.083062 3.883091 2.156751 3.388534 7.301584 7.768078 7.470718 7.440267 5.788200 9.586672 9.363403 9.342675 5.881685 3.197853 4.390112 9.890782 11.495264 4.284240 0.000000 7.123372 2.869660 10.188719 9.688660 4.546681 10.885996 11.473605 13.061617 9.204898 10.965322 9.471457 10.302741 7.788343 12.375507 6.679704 7.759111 5.409208 6.717998 5.441034 11.919631 12.746366 3.387237 2.153981 3.882427 1.082293 3.411367 2.154763 11.034424 9.320433 8.936309 11.093070 9.640008 12.822916 13.035521 12.456166 8.741722 4.630483 7.029891 11.878690 13.544138 2.495255 4.965382 0.000000 6.634073 2.868466 9.461723 8.569093 4.560566 10.764058 11.158072 12.866176 8.590900 9.670154 9.448517 8.700236 7.261517 11.116276 6.214656 7.296084 5.089203 6.384024 5.195804 11.852777 12.411515 3.387985 3.882206 2.152629 3.410822 1.082293 2.155577 9.577618 9.666042 9.063067 9.243894 7.777508 11.794893 11.447746 11.328495 8.246842 4.418589 6.758283 11.953642 13.101501 4.964872 2.492901 4.302300 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1781,1.9681,.5384;7.6754,1.3782,.7088;-3.2708,-1.3881,-.0872;-2.6596,.2824,1.3073;2.9687,-1.7451,-1.0353;-4.3798,1.0947,-.8877;-4.8217,2.0949,-.0746;-6.5682,.964,-.9626;-2.4622,-.2224,-.001;-3.6542,-1.8132,1.2524;-2.9704,.785,-1.0466;-2.832,-.8771,2.1409;-.9857,-.5698,-.2597;-5.155,-1.6692,1.4238;.076,.3173,-.0493;-.6516,-1.8427,-.7402;1.4025,-.0338,-.2874;.6589,-2.2245,-.9855;1.6869,-1.3144,-.7524;-5.4326,.43,-1.3928;-6.1346,1.9724,-.1552;4.0519,-.9737,-.6056;4.7689,-.2495,-1.549;4.4251,-.9924,.7343;5.8901,.4749,-1.1476;5.541,-.2669,1.1423;6.258,.4575,.1937;-3.3406,-2.8522,1.3705;-2.831,.343,-2.0325;-2.4066,1.7122,-.9954;-3.3516,-.567,3.0458;-1.8582,-1.3071,2.3945;-5.6841,-2.2146,.639;-5.4553,-2.0779,2.3928;-5.4479,-.6171,1.38;-1.4491,-2.5516,-.9139;2.1926,.6828,-.1131;.8938,-3.2168,-1.3497;-5.3267,-.4061,-2.0647;-6.7998,2.6359,.3751;4.4527,-.2527,-2.5846;3.8463,-1.5653,1.4483;6.4617,1.0432,-1.8699;5.847,-.2708,2.1804; 0.4578697 0.0632333 0.0606734 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= 712 RedAO= T EigKep= 1.20D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.47D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96769879033 -2044.96769879 1 2.038168352847e+03 -1.018801559728e+04 3.414946115705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.25D+02 6.36D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.80D+01 9.47D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.26D-01 5.00D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.39D-03 3.01D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.16D-06 2.15D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.67D-08 1.02D-05. 57 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.46D-11 3.78D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.84D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.575 33.418 367.438 0.782 30.468 331.461 467.598 39.340 402.857 2.528 40.027 359.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81317.700S 2021-07-15T16:00:27.000 -101.56037 -101.55996 -19.17813 -19.14706 -19.14108 -14.40646 -14.34623 -14.31461 -10.30227 -10.25591 -10.25230 -10.24756 -10.24488 -10.24151 -10.22844 -10.22383 -10.22351 -10.22038 -10.19951 -10.19481 -10.19466 -10.19131 -10.19126 -10.19082 -10.18955 -10.18305 -10.15535 -9.47494 -9.47492 -7.23943 -7.23940 -7.22987 -7.22987 -7.22952 -7.22927 -1.10893 -1.09385 -1.08696 -1.00871 -0.91451 -0.90466 -0.90008 -0.85517 -0.85417 -0.84128 -0.81207 -0.77235 -0.77027 -0.75536 -0.74468 -0.73011 -0.69212 -0.66036 -0.63949 -0.63809 -0.63184 -0.61612 -0.60806 -0.59900 -0.58836 -0.56112 -0.54825 -0.53266 -0.51522 -0.50681 -0.50187 -0.49954 -0.48544 -0.47793 -0.47416 -0.46124 -0.45959 -0.45175 -0.44371 -0.44177 -0.43548 -0.42975 -0.42543 -0.42209 -0.41169 -0.40874 -0.40064 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26.76445 35.48913 35.54272 35.67658 49.96947 49.98074 50.01065 215.76573 215.82974 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 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 H H H H H H H H H H H H H H H H H 0.452622 0.314757 -0.044406 -0.012600 -0.030529 0.260153 -0.216113 -0.273562 -0.132737 0.315307 -1.058607 -0.193454 0.743614 -0.722286 -0.137589 -0.108967 0.297211 -0.717844 -1.040865 0.026188 -0.034404 -0.398500 -0.163013 -0.015254 -0.578418 -0.571767 0.808458 0.186823 0.237716 0.233192 0.198139 0.191085 0.176690 0.169312 0.170572 0.174035 0.210042 0.168733 0.194298 0.178368 0.177701 0.181317 0.192426 0.192159 -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 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 0.452622 0.314757 -0.044406 -0.012600 -0.030529 0.260153 -0.216113 -0.273562 -0.132737 0.502129 -0.587699 0.195770 0.743614 -0.205712 -0.137589 0.065067 0.507253 -0.549111 -1.040865 0.220486 0.143964 -0.398500 0.014688 0.166063 -0.385993 -0.379608 0.808458 0.00000 1.17196662e+00 -2.24284889e+00 -7.36201222e-02 4.66575312e+02 3.34178725e+01 3.67438216e+02 7.82183837e-01 3.04684260e+01 3.31461354e+02 -6.7326 -0.0023 -0.0014 -0.0008 4.3737 8.8220 12.9700 24.4611 30.3351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8348 24.3321 30.2390 38.4122 43.4608 57.3547 74.1300 93.2559 101.8683 116.3203 131.6614 151.1021 168.5338 182.7708 202.7274 266.0158 277.1870 277.9710 280.1473 294.3790 308.6244 335.4453 377.2207 387.2807 392.9237 406.3857 426.6197 428.1495 441.8016 462.6004 471.0202 516.4651 535.1259 592.4288 625.7436 639.9730 642.7105 657.4956 675.1459 688.9773 703.1533 717.3600 733.2779 735.8133 752.3674 807.0720 824.7333 827.3646 836.2260 839.7021 867.3539 875.3662 876.2927 890.2007 904.5909 908.8603 911.1449 939.1618 956.0289 965.2272 979.4330 982.4559 988.3703 1009.5283 1024.4597 1026.7309 1063.6618 1064.5020 1067.6698 1086.8435 1112.5497 1123.8656 1126.5317 1155.0259 1162.7916 1184.2525 1193.5339 1205.2387 1210.1055 1224.7434 1241.1498 1255.6017 1267.0724 1284.5460 1288.2657 1312.8601 1315.1108 1320.2833 1323.9944 1338.6222 1370.5058 1381.9399 1393.5494 1396.8088 1407.9302 1419.2838 1425.6147 1459.9609 1474.0800 1481.3181 1484.2307 1500.1922 1506.0201 1513.2721 1538.5948 1600.6660 1618.5011 1623.7620 1635.7328 3032.0044 3040.1370 3074.6979 3102.0074 3110.9552 3112.1075 3135.0398 3174.4485 3195.9239 3197.9222 3198.9504 3210.1997 3211.5339 3216.6822 3217.6387 3260.6599 3276.4262 7.7797 8.7221 4.7826 7.6140 5.9483 5.4402 4.0255 5.2440 4.1682 6.6384 4.8031 7.8936 6.6509 6.6415 7.7641 8.9443 3.3266 3.0076 5.6586 3.4920 2.1335 7.9823 2.4043 2.8433 4.6681 3.0657 3.1412 4.8398 6.5801 4.1295 3.9254 4.6242 3.7988 4.3091 5.3223 4.6127 6.5903 5.5955 3.4374 3.8007 7.8346 4.9890 3.5770 3.4841 4.2550 5.9646 1.2540 3.2413 2.3189 1.8327 2.0834 1.6921 2.3858 1.4608 1.4159 7.3733 6.2706 3.3191 1.5010 1.4005 1.6102 1.3563 3.5541 4.7498 5.1763 3.6346 2.4171 2.4559 2.8712 2.9665 1.6719 1.2956 2.0874 1.3166 2.0386 1.1906 2.7238 5.0662 2.4004 3.8234 1.7459 1.2747 3.8142 2.1289 1.7090 8.0530 1.4297 3.6415 1.9288 2.4621 1.3588 1.4532 2.0786 1.3483 1.3466 3.2082 3.0665 1.1947 1.0501 1.5475 1.6188 2.6404 1.0974 2.3952 3.4667 7.6967 6.2286 7.2949 6.6339 1.0350 1.0675 1.0871 1.1021 1.1029 1.0620 1.1015 1.1055 1.0904 1.0907 1.0900 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 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 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 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 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 739 A 712 A 712 1142 739 105 105 2689.9772053622 44 44 44 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 -0.0525841233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.877483 0.000000 4.606534 11.318337 0.000000 3.096809 10.410084 2.260297 0.000000 5.115384 5.911829 6.321190 6.424617 0.000000 4.522230 12.163738 2.834626 2.904666 7.879532 0.000000 4.685578 12.542111 3.812724 3.141619 8.738366 1.362605 0.000000 6.640309 14.347243 4.143784 4.570995 9.914427 2.193537 2.262219 0.000000 3.210386 10.287692 1.421259 1.416182 5.734359 2.489639 3.307992 4.380743 0.000000 5.185673 11.783015 1.456831 2.320344 7.007169 3.682776 4.289261 4.594584 2.349996 0.000000 3.421813 10.805830 2.394349 2.426934 6.455578 1.451758 2.467375 3.603180 1.538304 3.536054 0.000000 4.207863 10.841713 2.327659 1.438396 6.670051 3.931374 4.207125 5.194159 2.270017 1.530232 3.597415 0.000000 2.780329 8.930152 2.433283 2.446119 4.197665 3.832059 4.674353 5.831789 1.538681 3.309568 2.528534 3.044009 0.000000 6.227623 13.206701 2.431587 3.170119 8.488086 3.685555 4.065083 3.824300 3.372610 1.517459 4.110775 2.556917 4.628816 0.000000 1.770645 7.710450 3.756429 3.053653 3.686934 4.600141 5.210363 6.737713 2.595397 4.488621 3.239407 3.831439 1.399451 5.786163 0.000000 4.047380 9.045051 2.737330 3.569318 3.633650 4.748620 5.773829 6.552234 2.539623 3.603686 3.517839 3.739912 1.400976 4.999354 2.381664 0.000000 2.681046 6.506566 4.869674 4.375305 2.437403 5.921884 6.581579 8.061165 3.879877 5.577386 4.513187 4.953661 2.447785 6.971637 1.392683 2.774261 0.000000 4.538831 8.067240 4.116956 4.749111 2.359490 6.034547 7.037360 7.899213 3.836531 4.876525 4.715166 4.876133 2.443311 6.317877 2.770744 1.386937 2.416467 0.000000 3.989928 6.726536 5.002716 5.067968 1.381452 6.528984 7.378702 8.566313 4.355733 5.726762 5.117110 5.383627 2.817874 7.188500 2.398321 2.397560 1.391768 1.392639 0.000000 5.805603 13.309221 3.111838 3.873281 8.685680 1.343670 2.209701 1.326521 3.344560 3.897721 2.511648 4.578029 4.696618 3.523800 5.671187 5.333735 6.939421 6.657272 7.358071 0.000000 5.996732 13.849749 4.415780 4.131720 9.872424 2.094317 1.321073 1.362635 4.281092 4.739740 3.495243 4.929365 5.743227 4.088305 6.428228 6.705232 7.800650 8.028433 8.505085 2.098443 0.000000 5.277877 4.515389 7.352685 7.090863 1.397502 8.686263 9.404185 10.801247 6.585073 7.971215 7.252573 7.412190 5.065602 9.453534 4.217090 4.785016 2.829122 3.636046 2.393844 9.620064 10.613525 0.000000 5.809385 4.024280 8.250464 7.976460 2.396134 9.270586 9.982517 11.416915 7.395019 9.013412 7.824319 8.472511 5.906010 10.456472 4.959252 5.707429 3.601545 4.594530 3.356623 10.225343 11.214591 1.388710 0.000000 5.476581 4.023042 7.749720 7.221209 2.412248 9.193111 9.782093 11.294172 6.969112 8.137365 7.811795 7.393078 5.517589 9.628711 4.609145 5.354466 3.331527 4.319678 3.132308 10.184417 11.004044 1.391028 2.425602 0.000000 6.472752 2.729310 9.408404 8.897252 3.670966 10.291930 10.886676 12.469280 8.459483 10.103941 8.866560 9.419032 7.011245 11.541452 5.919091 6.952137 4.597592 5.888836 4.585248 11.325516 12.158226 2.402363 1.393968 2.800152 0.000000 6.169962 2.729448 8.967522 8.220583 3.680172 10.217492 10.697880 12.352208 8.084581 9.324929 8.851081 8.454404 6.682488 10.791216 5.623842 6.661507 4.384718 5.673995 4.420498 11.284177 11.959011 2.402544 2.799936 1.392158 2.432236 0.000000 6.620041 1.766907 9.709960 8.988541 4.145049 10.711617 11.203280 12.888143 8.748861 10.223916 9.317154 9.391561 7.330270 11.674473 6.188397 7.342092 4.903984 6.319263 4.992915 11.797826 12.489760 2.748482 2.398832 2.398762 1.390926 1.392372 0.000000 5.824854 11.818869 2.067217 3.208369 6.842531 4.664505 5.362463 5.515736 3.093250 1.091668 4.382739 2.180188 3.662279 2.166690 4.871812 3.564339 5.760971 4.684131 5.669901 4.773393 5.780248 7.879233 9.003408 8.010577 10.129994 9.253018 10.221155 0.000000 4.035876 10.907347 2.640809 3.344712 6.244270 2.067489 3.296276 3.936577 2.140653 4.014615 1.089397 4.347992 2.716743 4.625549 3.519104 3.346121 4.594503 4.457291 4.979670 2.680509 4.134374 7.151463 7.638301 7.879660 8.766925 8.974484 9.358374 4.695602 0.000000 2.717376 10.230419 3.344158 2.722290 6.391227 2.070391 2.612919 4.228451 2.175935 4.363236 1.086367 4.089206 2.786997 4.984021 3.000637 3.972636 4.249524 4.989446 5.096647 3.310416 3.830417 7.005508 7.459385 7.548399 8.389845 8.464650 8.835340 5.225273 1.769267 0.000000 4.773288 11.438480 3.239821 2.054908 7.615021 4.392115 4.357053 5.362561 3.192599 2.204726 4.326724 1.088558 4.064908 2.664200 4.702090 4.821887 5.830566 5.923084 6.353859 5.002585 4.943712 8.264926 9.335701 8.124068 10.201923 9.098951 10.076111 2.833539 5.185312 4.734877 0.000000 4.122490 10.046993 2.856739 2.085850 5.937529 4.785404 5.143219 6.213797 2.698135 2.187688 4.177920 1.094341 2.889608 3.455750 3.514564 3.401334 4.409796 4.313046 4.740406 5.489788 5.961881 6.636349 7.783886 6.506567 8.703981 7.576174 8.592476 2.373470 4.823600 4.572589 1.789421 0.000000 6.915250 13.834317 2.652258 3.978626 8.825765 3.870862 4.452505 3.667386 3.841713 2.158225 4.382093 3.489805 5.058414 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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;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1781,1.9681,.5384;7.6754,1.3782,.7088;-3.2708,-1.3881,-.0872;-2.6596,.2824,1.3073;2.9687,-1.7451,-1.0353;-4.3798,1.0947,-.8877;-4.8217,2.0949,-.0746;-6.5682,.964,-.9626;-2.4622,-.2224,-.001;-3.6542,-1.8132,1.2524;-2.9704,.785,-1.0466;-2.832,-.8771,2.1409;-.9857,-.5698,-.2597;-5.155,-1.6692,1.4238;.076,.3173,-.0493;-.6516,-1.8427,-.7402;1.4025,-.0338,-.2874;.6589,-2.2245,-.9855;1.6869,-1.3144,-.7524;-5.4326,.43,-1.3928;-6.1346,1.9724,-.1552;4.0519,-.9737,-.6056;4.7689,-.2495,-1.549;4.4251,-.9924,.7343;5.8901,.4749,-1.1476;5.541,-.2669,1.1423;6.258,.4575,.1937;-3.3406,-2.8522,1.3705;-2.831,.343,-2.0325;-2.4066,1.7122,-.9954;-3.3516,-.567,3.0458;-1.8582,-1.3071,2.3945;-5.6841,-2.2146,.639;-5.4553,-2.0779,2.3928;-5.4479,-.6171,1.38;-1.4491,-2.5516,-.9139;2.1926,.6828,-.1131;.8938,-3.2168,-1.3497;-5.3267,-.4061,-2.0647;-6.7998,2.6359,.3751;4.4527,-.2527,-2.5846;3.8463,-1.5653,1.4483;6.4617,1.0432,-1.8699;5.847,-.2708,2.1804; 0.4578697 0.0632333 0.0606734 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= 712 RedAO= T EigKep= 1.20D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.47D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96769879032 -2044.96769879 1 2.038168353818e+03 -1.018801559503e+04 3.414946112480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT697.200S 2021-07-15T16:01:15.000 -101.56037 -101.55996 -19.17813 -19.14706 -19.14108 -14.40646 -14.34623 -14.31461 -10.30227 -10.25591 -10.25230 -10.24756 -10.24488 -10.24151 -10.22844 -10.22383 -10.22351 -10.22038 -10.19951 -10.19481 -10.19466 -10.19131 -10.19126 -10.19082 -10.18955 -10.18305 -10.15535 -9.47494 -9.47492 -7.23943 -7.23940 -7.22987 -7.22987 -7.22952 -7.22927 -1.10893 -1.09385 -1.08696 -1.00871 -0.91451 -0.90466 -0.90008 -0.85517 -0.85417 -0.84128 -0.81207 -0.77235 -0.77027 -0.75536 -0.74468 -0.73011 -0.69212 -0.66036 -0.63949 -0.63809 -0.63184 -0.61612 -0.60806 -0.59900 -0.58836 -0.56112 -0.54825 -0.53266 -0.51522 -0.50681 -0.50187 -0.49954 -0.48544 -0.47793 -0.47416 -0.46124 -0.45959 -0.45175 -0.44371 -0.44177 -0.43548 -0.42975 -0.42543 -0.42209 -0.41169 -0.40874 -0.40064 -0.39807 -0.39282 -0.38904 -0.38776 -0.37990 -0.36853 -0.36438 -0.35486 -0.34500 -0.33951 -0.33799 -0.32766 -0.32410 -0.32305 -0.30439 -0.29719 -0.28945 -0.28015 -0.27774 -0.27406 -0.26475 -0.25604 -0.24300 -0.03977 -0.03054 -0.02454 -0.02301 -0.00960 0.00050 0.00324 0.00645 0.01103 0.01912 0.02054 0.02691 0.02793 0.03234 0.03307 0.03907 0.04004 0.04348 0.04536 0.04695 0.05269 0.05563 0.05679 0.06178 0.06500 0.06909 0.07330 0.07561 0.07751 0.08113 0.08230 0.08788 0.08942 0.09169 0.09505 0.09719 0.09788 0.10305 0.10787 0.11072 0.11356 0.11622 0.12239 0.12443 0.12535 0.12753 0.12817 0.13112 0.13383 0.13614 0.13890 0.13956 0.14162 0.14523 0.14646 0.14946 0.15255 0.15423 0.15849 0.16006 0.16472 0.16925 0.17242 0.17487 0.17786 0.17909 0.18333 0.18463 0.18628 0.18955 0.19064 0.19387 0.19494 0.19603 0.19691 0.19816 0.20208 0.20652 0.20684 0.20985 0.21228 0.21415 0.21478 0.21752 0.21921 0.22422 0.22656 0.22833 0.23046 0.23211 0.23405 0.23765 0.23874 0.23985 0.24148 0.24667 0.24782 0.25153 0.25341 0.25581 0.25917 0.26031 0.26344 0.26476 0.26751 0.27070 0.27494 0.27652 0.27797 0.28149 0.28603 0.28867 0.29122 0.29274 0.29573 0.29846 0.29915 0.30397 0.30641 0.31286 0.31570 0.31701 0.32095 0.32750 0.32957 0.33134 0.33396 0.33513 0.33885 0.34188 0.34297 0.34540 0.35046 0.35719 0.36471 0.36814 0.37117 0.37769 0.37813 0.38536 0.38802 0.39199 0.40128 0.40451 0.41453 0.41815 0.42575 0.43034 0.43762 0.43913 0.44198 0.44447 0.45204 0.45582 0.45733 0.46175 0.46635 0.47308 0.47488 0.48333 0.49176 0.49562 0.50282 0.50773 0.51110 0.52293 0.52826 0.53267 0.54328 0.54954 0.55242 0.55539 0.56876 0.57387 0.57727 0.57771 0.59035 0.59112 0.59415 0.59704 0.60393 0.60838 0.61265 0.61862 0.62057 0.62476 0.62891 0.63167 0.63463 0.64246 0.65235 0.65921 0.66390 0.66797 0.66885 0.67435 0.68045 0.68400 0.68622 0.69162 0.69464 0.69721 0.70292 0.70602 0.71071 0.71295 0.71346 0.72094 0.72203 0.73098 0.73493 0.73597 0.73953 0.74353 0.74687 0.75578 0.75909 0.76656 0.77014 0.77629 0.78299 0.78552 0.79412 0.79814 0.80456 0.81227 0.82740 0.83950 0.84186 0.84381 0.84852 0.85250 0.85413 0.85821 0.86153 0.86708 0.86880 0.87747 0.88031 0.88738 0.88861 0.89322 0.89797 0.90137 0.90425 0.90907 0.92550 0.93478 0.93818 0.93946 0.94347 0.95307 0.95465 0.96265 0.96453 0.97822 0.98534 0.98733 0.99607 0.99968 1.00260 1.00948 1.01767 1.02239 1.02839 1.03331 1.04040 1.04573 1.05725 1.06946 1.07389 1.07696 1.08351 1.08817 1.09974 1.10595 1.11372 1.11880 1.12474 1.13707 1.14974 1.15375 1.17294 1.19209 1.19591 1.20498 1.20658 1.21199 1.22743 1.23150 1.23683 1.25846 1.26463 1.27778 1.28352 1.28999 1.29780 1.30057 1.31014 1.32212 1.32675 1.32859 1.33819 1.35672 1.36482 1.37598 1.39666 1.41131 1.42043 1.42607 1.43725 1.45484 1.45716 1.47899 1.48366 1.48641 1.50192 1.50895 1.51309 1.52605 1.52996 1.53730 1.54549 1.54876 1.55774 1.56415 1.57219 1.58837 1.59490 1.59750 1.60790 1.60839 1.61537 1.61983 1.62685 1.63485 1.65729 1.65859 1.66061 1.66945 1.67868 1.68330 1.68883 1.69226 1.69624 1.71307 1.71542 1.71668 1.71987 1.72928 1.73404 1.73865 1.75010 1.75453 1.76732 1.77096 1.77305 1.78557 1.78835 1.81120 1.81629 1.82258 1.83555 1.84006 1.84960 1.85959 1.87511 1.87911 1.89286 1.89843 1.90565 1.90786 1.91188 1.91832 1.93407 1.93613 1.93956 1.95072 1.95737 1.96018 1.96717 1.97310 1.98215 1.99648 2.01100 2.02057 2.02297 2.03108 2.03909 2.04847 2.05644 2.07029 2.07136 2.07852 2.09029 2.09379 2.10700 2.11826 2.13744 2.14323 2.17154 2.18967 2.19413 2.20767 2.21159 2.21775 2.23983 2.25158 2.26468 2.27418 2.28346 2.28928 2.30370 2.31237 2.32102 2.32724 2.34410 2.34914 2.36251 2.37226 2.37451 2.38874 2.39786 2.40395 2.41572 2.43092 2.43617 2.44029 2.46834 2.48506 2.50768 2.52765 2.53026 2.53465 2.54135 2.56212 2.56955 2.57565 2.59193 2.60081 2.60157 2.61239 2.62626 2.62915 2.64439 2.65271 2.65699 2.67078 2.68153 2.68387 2.68786 2.69965 2.70664 2.71035 2.71557 2.72021 2.72896 2.73608 2.74654 2.75761 2.76516 2.77190 2.77700 2.78166 2.79173 2.79933 2.80783 2.81076 2.81739 2.82974 2.83402 2.84706 2.85182 2.86094 2.87070 2.87543 2.88428 2.89766 2.90578 2.92025 2.93113 2.93470 2.94208 2.95871 2.96418 2.97831 2.99114 3.00119 3.02274 3.03609 3.04795 3.07292 3.09368 3.09669 3.10457 3.10852 3.11924 3.13050 3.13988 3.15064 3.16591 3.18295 3.19465 3.20941 3.22182 3.22987 3.23943 3.26465 3.31459 3.31811 3.33002 3.36222 3.39049 3.39741 3.41361 3.44015 3.46429 3.49635 3.52901 3.53622 3.56364 3.57468 3.62078 3.64087 3.66684 3.67356 3.68027 3.75365 3.78343 3.80219 3.80620 3.83280 3.84421 3.85301 3.87407 3.89233 3.94502 3.97792 3.99997 4.00901 4.05397 4.09066 4.11645 4.12517 4.13391 4.14713 4.15419 4.18129 4.19349 4.24185 4.27061 4.34083 4.35959 4.46600 4.64515 4.81345 4.82867 4.85017 5.10142 5.14216 5.19062 5.28592 5.42273 5.43541 5.44131 5.51883 5.55955 5.76568 5.87237 9.77425 9.82660 23.54210 23.55921 23.75795 23.83073 23.88620 23.89981 23.90143 23.90994 23.94326 23.95739 23.95927 23.97524 23.99826 24.04062 24.04412 24.08456 24.08849 24.17312 24.17377 25.82985 25.94557 26.12037 26.36395 26.59621 26.76445 35.48913 35.54272 35.67658 49.96947 49.98074 50.01065 215.76573 215.82974 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 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 H H H H H H H H H H H H H H H H H 0.452622 0.314757 -0.044406 -0.012600 -0.030529 0.260152 -0.216113 -0.273562 -0.132737 0.315307 -1.058607 -0.193454 0.743614 -0.722286 -0.137589 -0.108967 0.297211 -0.717844 -1.040864 0.026188 -0.034404 -0.398500 -0.163013 -0.015254 -0.578418 -0.571767 0.808458 0.186823 0.237716 0.233192 0.198139 0.191085 0.176690 0.169312 0.170572 0.174035 0.210042 0.168733 0.194298 0.178368 0.177701 0.181316 0.192426 0.192159 -0.00000 2.9788 -5.7008 -0.1871 6.4348 -215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092 -33.7405 8.4934 25.2471 14.6471 -10.0383 -8.8092 121.4797 -25.8466 13.2212 -27.9340 -72.7427 44.0009 0.3639 -13.4496 8.2133 -15.2151 -23020.4711 -1960.4115 -1112.5064 142.1041 -782.8623 95.8604 14.7271 -49.7515 -25.6999 -3598.0336 -3172.9433 -522.8722 -65.5876 -34.8334 80.3991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-170 PAULAPLA 2021-07-15T00:00:00.000 0 Wavefunction difenoconazole_RS CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676988 RMSD=4.366e-09 Dipole=-0.7721494,1.2934747,-2.0347008 Quadrupole=-15.9032204,12.7912995,3.1119209,21.3692078,-6.2080967,4.4306601 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0056952858 -0.548264978 1.9748794096 0 -7.4590420344 1.8297366247 1.1517514765 0 3.4392872278 -0.2539850903 -1.0819158739 0 2.8347874777 0.2831949026 1.0287617717 0 -2.7169269026 0.6675044137 -2.1816083715 0 3.9434410096 -2.3837040476 0.7195370793 0 4.3587116393 -2.281588578 2.013297128 0 6.0676361304 -2.9294519056 0.6800733982 0 2.4785492112 -0.5329649636 -0.0723963411 0 4.1371141145 0.9835030272 -0.7593969547 0 2.6017534532 -2.0202246339 0.3007771297 0 3.35490022 1.4941903981 0.4526060196 0 1.0592226585 -0.2192229981 -0.5769911274 0 5.5973811164 0.6864406854 -0.4729443853 0 -0.0759993337 -0.198182434 0.2411116165 0 0.8573955987 0.0620459348 -1.9345211646 0 -1.3457104149 0.0974006023 -0.2488169459 0 -0.3931664638 0.3621326232 -2.4537858468 0 -1.4952974737 0.3830407777 -1.6027196872 0 4.9765353026 -2.7568856141 -0.0543496457 0 5.6336878585 -2.618241341 1.9337120343 0 -3.8116767364 0.9338792042 -1.3548204913 0 -4.8066071892 -0.0278290598 -1.2375723674 0 -3.9136177372 2.1670666064 -0.7193546386 0 -5.9356805372 0.246479141 -0.4674448001 0 -5.0364545041 2.445101063 0.0552659461 0 -6.032399812 1.4788739401 0.1701469241 0 4.0302821421 1.6541108915 -1.6141553458 0 2.3526264936 -2.6083179884 -0.581757385 0 1.9109551494 -2.2765807172 1.0990704452 0 3.9783246389 1.9819267419 1.1998771026 0 2.5334484178 2.1547130721 0.1584821732 0 6.0505081426 0.1508001449 -1.3102724347 0 6.1412483066 1.6238047438 -0.3259818494 0 5.6961670281 0.0774039363 0.4292352913 0 1.7142363255 0.0532329501 -2.5937345642 0 -2.1965642808 0.1013183192 0.4176158193 0 -0.5237818779 0.5838432413 -3.5056000468 0 4.8857023563 -2.9012104509 -1.118622571 0 6.2673049483 -2.6507025913 2.8063075811 0 -4.6979706301 -0.9794863972 -1.7425308293 0 -3.1215109114 2.8977106061 -0.8277460006 0 -6.7215431943 -0.4908438668 -0.3667841321 0 -5.1334703606 3.3997089984 0.5559344576 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 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 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 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 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 739 A 712 A 712 1142 739 105 105 2689.9772053622 44 44 44 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 -0.0525841233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.877483 0.000000 4.606534 11.318337 0.000000 3.096809 10.410084 2.260297 0.000000 5.115384 5.911829 6.321190 6.424617 0.000000 4.522230 12.163738 2.834626 2.904666 7.879532 0.000000 4.685578 12.542111 3.812724 3.141619 8.738366 1.362605 0.000000 6.640309 14.347243 4.143784 4.570995 9.914427 2.193537 2.262219 0.000000 3.210386 10.287692 1.421259 1.416182 5.734359 2.489639 3.307992 4.380743 0.000000 5.185673 11.783015 1.456831 2.320344 7.007169 3.682776 4.289261 4.594584 2.349996 0.000000 3.421813 10.805830 2.394349 2.426934 6.455578 1.451758 2.467375 3.603180 1.538304 3.536054 0.000000 4.207863 10.841713 2.327659 1.438396 6.670051 3.931374 4.207125 5.194159 2.270017 1.530232 3.597415 0.000000 2.780329 8.930152 2.433283 2.446119 4.197665 3.832059 4.674353 5.831789 1.538681 3.309568 2.528534 3.044009 0.000000 6.227623 13.206701 2.431587 3.170119 8.488086 3.685555 4.065083 3.824300 3.372610 1.517459 4.110775 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7.777508 11.794893 11.447746 11.328495 8.246842 4.418589 6.758283 11.953642 13.101501 4.964872 2.492901 4.302300 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1781,1.9681,.5384;7.6754,1.3782,.7088;-3.2708,-1.3881,-.0872;-2.6596,.2824,1.3073;2.9687,-1.7451,-1.0353;-4.3798,1.0947,-.8877;-4.8217,2.0949,-.0746;-6.5682,.964,-.9626;-2.4622,-.2224,-.001;-3.6542,-1.8132,1.2524;-2.9704,.785,-1.0466;-2.832,-.8771,2.1409;-.9857,-.5698,-.2597;-5.155,-1.6692,1.4238;.076,.3173,-.0493;-.6516,-1.8427,-.7402;1.4025,-.0338,-.2874;.6589,-2.2245,-.9855;1.6869,-1.3144,-.7524;-5.4326,.43,-1.3928;-6.1346,1.9724,-.1552;4.0519,-.9737,-.6056;4.7689,-.2495,-1.549;4.4251,-.9924,.7343;5.8901,.4749,-1.1476;5.541,-.2669,1.1423;6.258,.4575,.1937;-3.3406,-2.8522,1.3705;-2.831,.343,-2.0325;-2.4066,1.7122,-.9954;-3.3516,-.567,3.0458;-1.8582,-1.3071,2.3945;-5.6841,-2.2146,.639;-5.4553,-2.0779,2.3928;-5.4479,-.6171,1.38;-1.4491,-2.5516,-.9139;2.1926,.6828,-.1131;.8938,-3.2168,-1.3497;-5.3267,-.4061,-2.0647;-6.7998,2.6359,.3751;4.4527,-.2527,-2.5846;3.8463,-1.5653,1.4483;6.4617,1.0432,-1.8699;5.847,-.2708,2.1804; 0.4578697 0.0632333 0.0606734 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= 712 RedAO= T EigKep= 1.20D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.47D-07 NBFU= 709 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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96769879032 -2044.96769879 1 2.038168353818e+03 -1.018801559503e+04 3.414946112480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7938 258.63 0.0396 0.000 103 107 0.13731 103 109 -0.11780 105 106 0.63909 -2044.79152923 2 Singlet-A 5.0337 246.31 0.0570 0.000 101 107 -0.19166 103 106 -0.17371 103 109 0.13061 104 106 -0.34219 105 107 0.41732 105 108 -0.23871 105 109 0.16829 3 Singlet-A 5.1323 241.58 0.1130 0.000 101 107 0.15512 104 106 0.23010 105 107 0.52526 105 108 0.32298 4 Singlet-A 5.2278 237.16 0.0504 0.000 103 107 -0.10140 104 106 0.44953 104 108 -0.12044 105 106 0.18337 105 108 -0.44935 5 Singlet-A 5.4045 229.41 0.1259 0.000 103 106 0.25458 104 107 0.26791 105 109 0.57047 6 Singlet-A 5.5348 224.01 0.0031 0.000 101 107 -0.14478 103 106 0.12213 103 107 0.17823 104 106 0.16853 104 107 -0.24256 104 108 0.49765 104 109 -0.15736 105 106 -0.13950 105 108 -0.14942 7 Singlet-A 5.6036 221.26 0.2429 0.000 103 106 0.50514 103 107 -0.18265 103 109 0.12559 104 106 -0.20212 104 107 -0.21446 104 109 0.21476 105 107 0.10023 105 108 -0.12861 8 Singlet-A 5.6810 218.24 0.0130 0.000 101 106 -0.20484 103 106 0.18533 103 108 -0.14861 104 107 0.45343 104 108 0.18016 105 109 -0.25609 105 110 0.22477 105 112 -0.11188 9 Singlet-A 5.7229 216.65 0.0920 0.000 101 106 -0.15632 103 107 -0.18272 104 107 0.14171 104 108 0.28640 104 109 0.36412 105 110 -0.30515 105 111 -0.12465 105 112 0.24086 10 Singlet-A 5.7928 214.03 0.1940 0.000 101 106 -0.11233 103 106 -0.13018 103 107 0.22972 103 108 0.23716 104 109 0.41750 104 110 0.10461 105 110 0.19490 105 111 0.16612 105 112 -0.20297 PT35952.500S 2021-07-15T16:38:50.000 -101.56037 -101.55996 -19.17813 -19.14706 -19.14108 -14.40646 -14.34623 -14.31461 -10.30227 -10.25591 -10.25230 -10.24756 -10.24488 -10.24151 -10.22844 -10.22383 -10.22351 -10.22038 -10.19951 -10.19481 -10.19466 -10.19131 -10.19126 -10.19082 -10.18955 -10.18305 -10.15535 -9.47494 -9.47492 -7.23943 -7.23940 -7.22987 -7.22987 -7.22952 -7.22927 -1.10893 -1.09385 -1.08696 -1.00871 -0.91451 -0.90466 -0.90008 -0.85517 -0.85417 -0.84128 -0.81207 -0.77235 -0.77027 -0.75536 -0.74468 -0.73011 -0.69212 -0.66036 -0.63949 -0.63809 -0.63184 -0.61612 -0.60806 -0.59900 -0.58836 -0.56112 -0.54825 -0.53266 -0.51522 -0.50681 -0.50187 -0.49954 -0.48544 -0.47793 -0.47416 -0.46124 -0.45959 -0.45175 -0.44371 -0.44177 -0.43548 -0.42975 -0.42543 -0.42209 -0.41169 -0.40874 -0.40064 -0.39807 -0.39282 -0.38904 -0.38776 -0.37990 -0.36853 -0.36438 -0.35486 -0.34500 -0.33951 -0.33799 -0.32766 -0.32410 -0.32305 -0.30439 -0.29719 -0.28945 -0.28015 -0.27774 -0.27406 -0.26475 -0.25604 -0.24300 -0.03977 -0.03054 -0.02454 -0.02301 -0.00960 0.00050 0.00324 0.00645 0.01103 0.01912 0.02054 0.02691 0.02793 0.03234 0.03307 0.03907 0.04004 0.04348 0.04536 0.04695 0.05269 0.05563 0.05679 0.06178 0.06500 0.06909 0.07330 0.07561 0.07751 0.08113 0.08230 0.08788 0.08942 0.09169 0.09505 0.09719 0.09788 0.10305 0.10787 0.11072 0.11356 0.11622 0.12239 0.12443 0.12535 0.12753 0.12817 0.13112 0.13383 0.13614 0.13890 0.13956 0.14162 0.14523 0.14646 0.14946 0.15255 0.15423 0.15849 0.16006 0.16472 0.16925 0.17242 0.17487 0.17786 0.17909 0.18333 0.18463 0.18628 0.18955 0.19064 0.19387 0.19494 0.19603 0.19691 0.19816 0.20208 0.20652 0.20684 0.20985 0.21228 0.21415 0.21478 0.21752 0.21921 0.22422 0.22656 0.22833 0.23046 0.23211 0.23405 0.23765 0.23874 0.23985 0.24148 0.24667 0.24782 0.25153 0.25341 0.25581 0.25917 0.26031 0.26344 0.26476 0.26751 0.27070 0.27494 0.27652 0.27797 0.28149 0.28603 0.28867 0.29122 0.29274 0.29573 0.29846 0.29915 0.30397 0.30641 0.31286 0.31570 0.31701 0.32095 0.32750 0.32957 0.33134 0.33396 0.33513 0.33885 0.34188 0.34297 0.34540 0.35046 0.35719 0.36471 0.36814 0.37117 0.37769 0.37813 0.38536 0.38802 0.39199 0.40128 0.40451 0.41453 0.41815 0.42575 0.43034 0.43762 0.43913 0.44198 0.44447 0.45204 0.45582 0.45733 0.46175 0.46635 0.47308 0.47488 0.48333 0.49176 0.49562 0.50282 0.50773 0.51110 0.52293 0.52826 0.53267 0.54328 0.54954 0.55242 0.55539 0.56876 0.57387 0.57727 0.57771 0.59035 0.59112 0.59415 0.59704 0.60393 0.60838 0.61265 0.61862 0.62057 0.62476 0.62891 0.63167 0.63463 0.64246 0.65235 0.65921 0.66390 0.66797 0.66885 0.67435 0.68045 0.68400 0.68622 0.69162 0.69464 0.69721 0.70292 0.70602 0.71071 0.71295 0.71346 0.72094 0.72203 0.73098 0.73493 0.73597 0.73953 0.74353 0.74687 0.75578 0.75909 0.76656 0.77014 0.77629 0.78299 0.78552 0.79412 0.79814 0.80456 0.81227 0.82740 0.83950 0.84186 0.84381 0.84852 0.85250 0.85413 0.85821 0.86153 0.86708 0.86880 0.87747 0.88031 0.88738 0.88861 0.89322 0.89797 0.90137 0.90425 0.90907 0.92550 0.93478 0.93818 0.93946 0.94347 0.95307 0.95465 0.96265 0.96453 0.97822 0.98534 0.98733 0.99607 0.99968 1.00260 1.00948 1.01767 1.02239 1.02839 1.03331 1.04040 1.04573 1.05725 1.06946 1.07389 1.07696 1.08351 1.08817 1.09974 1.10595 1.11372 1.11880 1.12474 1.13707 1.14974 1.15375 1.17294 1.19209 1.19591 1.20498 1.20658 1.21199 1.22743 1.23150 1.23683 1.25846 1.26463 1.27778 1.28352 1.28999 1.29780 1.30057 1.31014 1.32212 1.32675 1.32859 1.33819 1.35672 1.36482 1.37598 1.39666 1.41131 1.42043 1.42607 1.43725 1.45484 1.45716 1.47899 1.48366 1.48641 1.50192 1.50895 1.51309 1.52605 1.52996 1.53730 1.54549 1.54876 1.55774 1.56415 1.57219 1.58837 1.59490 1.59750 1.60790 1.60839 1.61537 1.61983 1.62685 1.63485 1.65729 1.65859 1.66061 1.66945 1.67868 1.68330 1.68883 1.69226 1.69624 1.71307 1.71542 1.71668 1.71987 1.72928 1.73404 1.73865 1.75010 1.75453 1.76732 1.77096 1.77305 1.78557 1.78835 1.81120 1.81629 1.82258 1.83555 1.84006 1.84960 1.85959 1.87511 1.87911 1.89286 1.89843 1.90565 1.90786 1.91188 1.91832 1.93407 1.93613 1.93956 1.95072 1.95737 1.96018 1.96717 1.97310 1.98215 1.99648 2.01100 2.02057 2.02297 2.03108 2.03909 2.04847 2.05644 2.07029 2.07136 2.07852 2.09029 2.09379 2.10700 2.11826 2.13744 2.14323 2.17154 2.18967 2.19413 2.20767 2.21159 2.21775 2.23983 2.25158 2.26468 2.27418 2.28346 2.28928 2.30370 2.31237 2.32102 2.32724 2.34410 2.34914 2.36251 2.37226 2.37451 2.38874 2.39786 2.40395 2.41572 2.43092 2.43617 2.44029 2.46834 2.48506 2.50768 2.52765 2.53026 2.53465 2.54135 2.56212 2.56955 2.57565 2.59193 2.60081 2.60157 2.61239 2.62626 2.62915 2.64439 2.65271 2.65699 2.67078 2.68153 2.68387 2.68786 2.69965 2.70664 2.71035 2.71557 2.72021 2.72896 2.73608 2.74654 2.75761 2.76516 2.77190 2.77700 2.78166 2.79173 2.79933 2.80783 2.81076 2.81739 2.82974 2.83402 2.84706 2.85182 2.86094 2.87070 2.87543 2.88428 2.89766 2.90578 2.92025 2.93113 2.93470 2.94208 2.95871 2.96418 2.97831 2.99114 3.00119 3.02274 3.03609 3.04795 3.07292 3.09368 3.09669 3.10457 3.10852 3.11924 3.13050 3.13988 3.15064 3.16591 3.18295 3.19465 3.20941 3.22182 3.22987 3.23943 3.26465 3.31459 3.31811 3.33002 3.36222 3.39049 3.39741 3.41361 3.44015 3.46429 3.49635 3.52901 3.53622 3.56364 3.57468 3.62078 3.64087 3.66684 3.67356 3.68027 3.75365 3.78343 3.80219 3.80620 3.83280 3.84421 3.85301 3.87407 3.89233 3.94502 3.97792 3.99997 4.00901 4.05397 4.09066 4.11645 4.12517 4.13391 4.14713 4.15419 4.18129 4.19349 4.24185 4.27061 4.34083 4.35959 4.46600 4.64515 4.81345 4.82867 4.85017 5.10142 5.14216 5.19062 5.28592 5.42273 5.43541 5.44131 5.51883 5.55955 5.76568 5.87237 9.77425 9.82660 23.54210 23.55921 23.75795 23.83073 23.88620 23.89981 23.90143 23.90994 23.94326 23.95739 23.95927 23.97524 23.99826 24.04062 24.04412 24.08456 24.08849 24.17312 24.17377 25.82985 25.94557 26.12037 26.36395 26.59621 26.76445 35.48913 35.54272 35.67658 49.96947 49.98074 50.01065 215.76573 215.82974 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 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 H H H H H H H H H H H H H H H H H 0.452622 0.314757 -0.044406 -0.012600 -0.030529 0.260152 -0.216113 -0.273562 -0.132737 0.315307 -1.058607 -0.193454 0.743614 -0.722286 -0.137589 -0.108967 0.297211 -0.717844 -1.040864 0.026188 -0.034404 -0.398500 -0.163013 -0.015254 -0.578418 -0.571767 0.808458 0.186823 0.237716 0.233192 0.198139 0.191085 0.176690 0.169312 0.170572 0.174035 0.210042 0.168733 0.194298 0.178368 0.177701 0.181316 0.192426 0.192159 -0.00000 2.9788 -5.7008 -0.1871 6.4348 -215.3770 -173.1430 -156.3894 14.6471 -10.0383 -8.8092 -33.7405 8.4934 25.2471 14.6471 -10.0383 -8.8092 121.4797 -25.8466 13.2212 -27.9340 -72.7427 44.0009 0.3639 -13.4496 8.2133 -15.2151 -23020.4711 -1960.4115 -1112.5064 142.1041 -782.8623 95.8604 14.7271 -49.7515 -25.6999 -3598.0336 -3172.9433 -522.8722 -65.5876 -34.8334 80.3991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-170 PAULAPLA 2021-07-15T00:00:00.000 0 Electronic spectrum difenoconazole_RS CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676988 RMSD=5.237e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0056952858 -0.548264978 1.9748794096 0 -7.4590420344 1.8297366247 1.1517514765 0 3.4392872278 -0.2539850903 -1.0819158739 0 2.8347874777 0.2831949026 1.0287617717 0 -2.7169269026 0.6675044137 -2.1816083715 0 3.9434410096 -2.3837040476 0.7195370793 0 4.3587116393 -2.281588578 2.013297128 0 6.0676361304 -2.9294519056 0.6800733982 0 2.4785492112 -0.5329649636 -0.0723963411 0 4.1371141145 0.9835030272 -0.7593969547 0 2.6017534532 -2.0202246339 0.3007771297 0 3.35490022 1.4941903981 0.4526060196 0 1.0592226585 -0.2192229981 -0.5769911274 0 5.5973811164 0.6864406854 -0.4729443853 0 -0.0759993337 -0.198182434 0.2411116165 0 0.8573955987 0.0620459348 -1.9345211646 0 -1.3457104149 0.0974006023 -0.2488169459 0 -0.3931664638 0.3621326232 -2.4537858468 0 -1.4952974737 0.3830407777 -1.6027196872 0 4.9765353026 -2.7568856141 -0.0543496457 0 5.6336878585 -2.618241341 1.9337120343 0 -3.8116767364 0.9338792042 -1.3548204913 0 -4.8066071892 -0.0278290598 -1.2375723674 0 -3.9136177372 2.1670666064 -0.7193546386 0 -5.9356805372 0.246479141 -0.4674448001 0 -5.0364545041 2.445101063 0.0552659461 0 -6.032399812 1.4788739401 0.1701469241 0 4.0302821421 1.6541108915 -1.6141553458 0 2.3526264936 -2.6083179884 -0.581757385 0 1.9109551494 -2.2765807172 1.0990704452 0 3.9783246389 1.9819267419 1.1998771026 0 2.5334484178 2.1547130721 0.1584821732 0 6.0505081426 0.1508001449 -1.3102724347 0 6.1412483066 1.6238047438 -0.3259818494 0 5.6961670281 0.0774039363 0.4292352913 0 1.7142363255 0.0532329501 -2.5937345642 0 -2.1965642808 0.1013183192 0.4176158193 0 -0.5237818779 0.5838432413 -3.5056000468 0 4.8857023563 -2.9012104509 -1.118622571 0 6.2673049483 -2.6507025913 2.8063075811 0 -4.6979706301 -0.9794863972 -1.7425308293 0 -3.1215109114 2.8977106061 -0.8277460006 0 -6.7215431943 -0.4908438668 -0.3667841321 0 -5.1334703606 3.3997089984 0.5559344576 Gaussian 16 15-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0057,-.5483,1.9749;-7.459,1.8297,1.1518;3.4393,-.254,-1.0819;2.8348,.2832,1.0288;-2.7169,.6675,-2.1816;3.9434,-2.3837,.7195;4.3587,-2.2816,2.0133;6.0676,-2.9295,.6801;2.4785,-.533,-.0724;4.1371,.9835,-.7594;2.6018,-2.0202,.3008;3.3549,1.4942,.4526;1.0592,-.2192,-.577;5.5974,.6864,-.4729;-.076,-.1982,.2411;.8574,.062,-1.9345;-1.3457,.0974,-.2488;-.3932,.3621,-2.4538;-1.4953,.383,-1.6027;4.9765,-2.7569,-.0544;5.6337,-2.6182,1.9337;-3.8117,.9339,-1.3548;-4.8066,-.0278,-1.2376;-3.9136,2.1671,-.7194;-5.9357,.2465,-.4674;-5.0365,2.4451,.0553;-6.0324,1.4789,.1701;4.0303,1.6541,-1.6142;2.3526,-2.6083,-.5818;1.911,-2.2766,1.0991;3.9783,1.9819,1.1999;2.5334,2.1547,.1585;6.0505,.1508,-1.3103;6.1412,1.6238,-.326;5.6962,.0774,.4292;1.7142,.0532,-2.5937;-2.1966,.1013,.4176;-.5238,.5838,-3.5056;4.8857,-2.9012,-1.1186;6.2673,-2.6507,2.8063;-4.698,-.9795,-1.7425;-3.1215,2.8977,-.8277;-6.7215,-.4908,-.3668;-5.1335,3.3997,.5559; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF137 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 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 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2689.9772053622 44 44 44 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 -0.0525841233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.877483 0.000000 4.606534 11.318337 0.000000 3.096809 10.410084 2.260297 0.000000 5.115384 5.911829 6.321190 6.424617 0.000000 4.522230 12.163738 2.834626 2.904666 7.879532 0.000000 4.685578 12.542111 3.812724 3.141619 8.738366 1.362605 0.000000 6.640309 14.347243 4.143784 4.570995 9.914427 2.193537 2.262219 0.000000 3.210386 10.287692 1.421259 1.416182 5.734359 2.489639 3.307992 4.380743 0.000000 5.185673 11.783015 1.456831 2.320344 7.007169 3.682776 4.289261 4.594584 2.349996 0.000000 3.421813 10.805830 2.394349 2.426934 6.455578 1.451758 2.467375 3.603180 1.538304 3.536054 0.000000 4.207863 10.841713 2.327659 1.438396 6.670051 3.931374 4.207125 5.194159 2.270017 1.530232 3.597415 0.000000 2.780329 8.930152 2.433283 2.446119 4.197665 3.832059 4.674353 5.831789 1.538681 3.309568 2.528534 3.044009 0.000000 6.227623 13.206701 2.431587 3.170119 8.488086 3.685555 4.065083 3.824300 3.372610 1.517459 4.110775 2.556917 4.628816 0.000000 1.770645 7.710450 3.756429 3.053653 3.686934 4.600141 5.210363 6.737713 2.595397 4.488621 3.239407 3.831439 1.399451 5.786163 0.000000 4.047380 9.045051 2.737330 3.569318 3.633650 4.748620 5.773829 6.552234 2.539623 3.603686 3.517839 3.739912 1.400976 4.999354 2.381664 0.000000 2.681046 6.506566 4.869674 4.375305 2.437403 5.921884 6.581579 8.061165 3.879877 5.577386 4.513187 4.953661 2.447785 6.971637 1.392683 2.774261 0.000000 4.538831 8.067240 4.116956 4.749111 2.359490 6.034547 7.037360 7.899213 3.836531 4.876525 4.715166 4.876133 2.443311 6.317877 2.770744 1.386937 2.416467 0.000000 3.989928 6.726536 5.002716 5.067968 1.381452 6.528984 7.378702 8.566313 4.355733 5.726762 5.117110 5.383627 2.817874 7.188500 2.398321 2.397560 1.391768 1.392639 0.000000 5.805603 13.309221 3.111838 3.873281 8.685680 1.343670 2.209701 1.326521 3.344560 3.897721 2.511648 4.578029 4.696618 3.523800 5.671187 5.333735 6.939421 6.657272 7.358071 0.000000 5.996732 13.849749 4.415780 4.131720 9.872424 2.094317 1.321073 1.362635 4.281092 4.739740 3.495243 4.929365 5.743227 4.088305 6.428228 6.705232 7.800650 8.028433 8.505085 2.098443 0.000000 5.277877 4.515389 7.352685 7.090863 1.397502 8.686263 9.404185 10.801247 6.585073 7.971215 7.252573 7.412190 5.065602 9.453534 4.217090 4.785016 2.829122 3.636046 2.393844 9.620064 10.613525 0.000000 5.809385 4.024280 8.250464 7.976460 2.396134 9.270586 9.982517 11.416915 7.395019 9.013412 7.824319 8.472511 5.906010 10.456472 4.959252 5.707429 3.601545 4.594530 3.356623 10.225343 11.214591 1.388710 0.000000 5.476581 4.023042 7.749720 7.221209 2.412248 9.193111 9.782093 11.294172 6.969112 8.137365 7.811795 7.393078 5.517589 9.628711 4.609145 5.354466 3.331527 4.319678 3.132308 10.184417 11.004044 1.391028 2.425602 0.000000 6.472752 2.729310 9.408404 8.897252 3.670966 10.291930 10.886676 12.469280 8.459483 10.103941 8.866560 9.419032 7.011245 11.541452 5.919091 6.952137 4.597592 5.888836 4.585248 11.325516 12.158226 2.402363 1.393968 2.800152 0.000000 6.169962 2.729448 8.967522 8.220583 3.680172 10.217492 10.697880 12.352208 8.084581 9.324929 8.851081 8.454404 6.682488 10.791216 5.623842 6.661507 4.384718 5.673995 4.420498 11.284177 11.959011 2.402544 2.799936 1.392158 2.432236 0.000000 6.620041 1.766907 9.709960 8.988541 4.145049 10.711617 11.203280 12.888143 8.748861 10.223916 9.317154 9.391561 7.330270 11.674473 6.188397 7.342092 4.903984 6.319263 4.992915 11.797826 12.489760 2.748482 2.398832 2.398762 1.390926 1.392372 0.000000 5.824854 11.818869 2.067217 3.208369 6.842531 4.664505 5.362463 5.515736 3.093250 1.091668 4.382739 2.180188 3.662279 2.166690 4.871812 3.564339 5.760971 4.684131 5.669901 4.773393 5.780248 7.879233 9.003408 8.010577 10.129994 9.253018 10.221155 0.000000 4.035876 10.907347 2.640809 3.344712 6.244270 2.067489 3.296276 3.936577 2.140653 4.014615 1.089397 4.347992 2.716743 4.625549 3.519104 3.346121 4.594503 4.457291 4.979670 2.680509 4.134374 7.151463 7.638301 7.879660 8.766925 8.974484 9.358374 4.695602 0.000000 2.717376 10.230419 3.344158 2.722290 6.391227 2.070391 2.612919 4.228451 2.175935 4.363236 1.086367 4.089206 2.786997 4.984021 3.000637 3.972636 4.249524 4.989446 5.096647 3.310416 3.830417 7.005508 7.459385 7.548399 8.389845 8.464650 8.835340 5.225273 1.769267 0.000000 4.773288 11.438480 3.239821 2.054908 7.615021 4.392115 4.357053 5.362561 3.192599 2.204726 4.326724 1.088558 4.064908 2.664200 4.702090 4.821887 5.830566 5.923084 6.353859 5.002585 4.943712 8.264926 9.335701 8.124068 10.201923 9.098951 10.076111 2.833539 5.185312 4.734877 0.000000 4.122490 10.046993 2.856739 2.085850 5.937529 4.785404 5.143219 6.213797 2.698135 2.187688 4.177920 1.094341 2.889608 3.455750 3.514564 3.401334 4.409796 4.313046 4.740406 5.489788 5.961881 6.636349 7.783886 6.506567 8.703981 7.576174 8.592476 2.373470 4.823600 4.572589 1.789421 0.000000 6.915250 13.834317 2.652258 3.978626 8.825765 3.870862 4.452505 3.667386 3.841713 2.158225 4.382093 3.489805 5.058414 1.092407 6.329508 5.231250 7.472188 6.547765 7.555041 3.344458 4.285413 9.893325 10.858828 10.183237 12.016165 11.403914 12.245492 2.536454 4.670952 5.369638 3.734678 4.306114 0.000000 6.903395 13.681886 3.376111 3.816444 9.100831 4.688666 4.888943 4.663659 4.258089 2.148113 5.118574 2.895986 5.411723 1.093637 6.503491 5.739825 7.641362 6.986984 7.841326 4.541012 4.833093 10.029717 11.109205 10.077212 12.156038 11.214318 12.184616 2.473153 5.685942 5.927829 2.671093 3.678694 1.773923 0.000000 5.929751 13.291058 2.736221 2.930746 8.828639 3.035354 3.140523 3.040081 3.313193 2.159747 3.740581 2.736670 4.754128 1.092983 5.781803 5.385285 7.074475 6.743357 7.479266 2.963937 3.087695 9.711617 10.634735 9.901208 11.667583 10.997045 11.814843 3.071909 4.406186 4.507522 2.678074 3.793588 1.776748 1.777584 0.000000 4.914585 10.066462 2.314256 3.798815 4.492481 4.678224 5.802532 6.210179 2.699064 3.178134 3.669484 3.748110 2.137880 4.469622 3.362217 1.081118 3.855368 2.134514 3.375202 4.998784 6.557183 5.731157 6.660867 6.297169 7.942272 7.636103 8.347566 2.981016 3.396976 4.370760 4.820523 3.558374 4.523278 5.216113 4.999470 0.000000 2.774342 5.587491 5.842744 5.071595 2.710592 6.630698 7.155144 8.806331 4.743323 6.502237 5.247709 5.723642 3.419377 7.866451 2.148872 3.854966 1.080787 3.400767 2.157058 7.735983 8.426589 2.538361 3.093324 2.916897 3.845178 3.699945 4.083202 6.731484 5.388507 4.794841 6.502144 5.163003 8.426283 8.508233 7.892776 4.936082 0.000000 5.621180 8.446361 4.720394 5.650736 2.563170 6.827459 7.906179 8.562120 4.695545 5.424510 5.571234 5.616075 3.424554 6.831996 3.853560 2.155971 3.393940 1.082834 2.145954 7.302403 8.817817 3.944443 4.884740 4.664842 6.215533 6.042207 6.682594 5.046042 5.197353 5.942471 6.660714 5.023922 6.944658 7.457487 7.377478 2.474221 4.292162 0.000000 6.238636 13.413768 3.016830 4.354073 8.465556 2.129437 3.235826 2.152457 3.535189 3.972458 2.829709 4.912399 4.704080 3.714112 5.811516 5.066935 6.969845 6.348112 7.192900 1.077848 3.155361 9.508318 10.109962 10.162425 11.288681 11.331825 11.834315 4.661357 2.605856 3.762638 5.481223 5.720704 3.272349 4.762398 3.453239 4.578525 7.844342 6.863365 0.000000 6.657272 14.533564 5.372171 4.852793 10.798436 3.134684 2.099485 2.153704 5.208303 5.519005 4.484579 5.585888 6.669552 4.726396 7.268603 7.687755 8.651235 9.005978 9.428739 3.140178 1.078864 11.478244 12.077415 11.802219 12.962406 12.700804 13.239542 6.563245 5.177402 4.693869 5.411220 6.636617 4.984140 5.300806 3.663228 7.563211 9.215018 9.819436 4.168532 0.000000 6.010787 4.887957 8.196202 8.125077 2.613408 9.094372 9.890663 11.205787 7.381813 9.103769 7.651419 8.705540 5.922986 10.506257 5.089980 5.655417 3.824724 4.564774 3.483266 9.980239 11.087987 2.144016 1.082791 3.400426 2.158880 3.882582 3.388595 9.117824 7.328807 7.309928 9.628387 8.107434 10.816385 11.237099 10.671068 6.550378 3.477270 4.793356 9.794339 11.988418 0.000000 5.432207 4.886016 7.282984 6.764599 2.640161 8.955500 9.531547 10.984979 6.610655 7.507097 7.629902 6.749302 5.220794 9.001926 4.472376 5.009755 3.366060 4.064114 3.093335 9.907116 10.710037 2.147270 3.400925 1.083062 3.883091 2.156751 3.388534 7.301584 7.768078 7.470718 7.440267 5.788200 9.586672 9.363403 9.342675 5.881685 3.197853 4.390112 9.890782 11.495264 4.284240 0.000000 7.123372 2.869660 10.188719 9.688660 4.546681 10.885996 11.473605 13.061617 9.204898 10.965322 9.471457 10.302741 7.788343 12.375507 6.679704 7.759111 5.409208 6.717998 5.441034 11.919631 12.746366 3.387237 2.153981 3.882427 1.082293 3.411367 2.154763 11.034424 9.320433 8.936309 11.093070 9.640008 12.822916 13.035521 12.456166 8.741722 4.630483 7.029891 11.878690 13.544138 2.495255 4.965382 0.000000 6.634073 2.868466 9.461723 8.569093 4.560566 10.764058 11.158072 12.866176 8.590900 9.670154 9.448517 8.700236 7.261517 11.116276 6.214656 7.296084 5.089203 6.384024 5.195804 11.852777 12.411515 3.387985 3.882206 2.152629 3.410822 1.082293 2.155577 9.577618 9.666042 9.063067 9.243894 7.777508 11.794893 11.447746 11.328495 8.246842 4.418589 6.758283 11.953642 13.101501 4.964872 2.492901 4.302300 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1781,1.9681,.5384;7.6754,1.3782,.7088;-3.2708,-1.3881,-.0872;-2.6596,.2824,1.3073;2.9687,-1.7451,-1.0353;-4.3798,1.0947,-.8877;-4.8217,2.0949,-.0746;-6.5682,.964,-.9626;-2.4622,-.2224,-.001;-3.6542,-1.8132,1.2524;-2.9704,.785,-1.0466;-2.832,-.8771,2.1409;-.9857,-.5698,-.2597;-5.155,-1.6692,1.4238;.076,.3173,-.0493;-.6516,-1.8427,-.7402;1.4025,-.0338,-.2874;.6589,-2.2245,-.9855;1.6869,-1.3144,-.7524;-5.4326,.43,-1.3928;-6.1346,1.9724,-.1552;4.0519,-.9737,-.6056;4.7689,-.2495,-1.549;4.4251,-.9924,.7343;5.8901,.4749,-1.1476;5.541,-.2669,1.1423;6.258,.4575,.1937;-3.3406,-2.8522,1.3705;-2.831,.343,-2.0325;-2.4066,1.7122,-.9954;-3.3516,-.567,3.0458;-1.8582,-1.3071,2.3945;-5.6841,-2.2146,.639;-5.4553,-2.0779,2.3928;-5.4479,-.6171,1.38;-1.4491,-2.5516,-.9139;2.1926,.6828,-.1131;.8938,-3.2168,-1.3497;-5.3267,-.4061,-2.0647;-6.7998,2.6359,.3751;4.4527,-.2527,-2.5846;3.8463,-1.5653,1.4483;6.4617,1.0432,-1.8699;5.847,-.2708,2.1804; 0.4578697 0.0632333 0.0606734 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= 1222 RedAO= T EigKep= 1.09D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.57D-07 NBFU= 1217 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= 1325 1325 1325 1325 1325 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97259334539 -2045.05517215200 -0.082578806607 -2045.05511851995 0.000053632042 -2045.05569976783 -0.000581247873 -2045.05574734118 -0.000047573355 -2045.05575345579 -0.000006114610 -2045.05575395990 -0.000000504107 -2045.05575399223 -0.000000032329 -2045.05575399798 -0.000000005753 -2045.05575399844 -0.000000000456 -2045.05575399885 -0.000000000409 -2045.05575399870 0.000000000150 -2045.05575400 12 2.037754256049e+03 -1.018815574978e+04 3.415412309791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT30090.900S 2021-07-15T17:10:15.000 -101.55831 -101.55779 -19.17717 -19.14596 -19.13973 -14.40477 -14.34466 -14.31319 -10.29924 -10.25344 -10.24987 -10.24530 -10.24259 -10.23902 -10.22618 -10.22166 -10.22096 -10.21809 -10.19709 -10.19288 -10.19277 -10.18928 -10.18899 -10.18882 -10.18765 -10.18106 -10.15382 -9.47301 -9.47281 -7.23675 -7.23660 -7.22831 -7.22814 -7.22797 -7.22756 -1.10439 -1.09024 -1.08256 -1.00517 -0.91125 -0.90141 -0.89691 -0.85202 -0.85130 -0.83860 -0.80929 -0.77018 -0.76788 -0.75304 -0.74252 -0.72772 -0.69020 -0.65784 -0.63692 -0.63606 -0.62936 -0.61393 -0.60583 -0.59696 -0.58623 -0.55880 -0.54606 -0.53057 -0.51322 -0.50500 -0.49975 -0.49748 -0.48358 -0.47622 -0.47241 -0.45961 -0.45770 -0.44972 -0.44201 -0.43970 -0.43375 -0.42817 -0.42397 -0.42089 -0.41023 -0.40695 -0.39958 -0.39663 -0.39089 -0.38783 -0.38672 -0.37906 -0.36684 -0.36300 -0.35365 -0.34385 -0.33858 -0.33697 -0.32685 -0.32320 -0.32196 -0.30342 -0.29616 -0.28849 -0.27908 -0.27716 -0.27285 -0.26386 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0.70651 0.70917 0.71256 0.71598 0.72098 0.72225 0.72470 0.73093 0.73428 0.73954 0.74294 0.74544 0.74874 0.75535 0.75865 0.76069 0.76312 0.76601 0.76712 0.77068 0.77811 0.78071 0.79134 0.79398 0.79872 0.80210 0.81094 0.81390 0.81597 0.81987 0.82335 0.82779 0.83055 0.83424 0.83827 0.84752 0.85398 0.85596 0.85777 0.86291 0.86963 0.87376 0.88071 0.88560 0.89088 0.89411 0.89611 0.90229 0.91017 0.91362 0.91824 0.92277 0.92428 0.92910 0.93654 0.94268 0.94560 0.95456 0.96110 0.96440 0.96553 0.97183 0.97884 0.98549 0.98955 0.98984 0.99938 1.00604 1.01098 1.01595 1.02408 1.02668 1.03262 1.03677 1.04276 1.04804 1.05504 1.05875 1.06921 1.07070 1.07505 1.08192 1.08839 1.09167 1.09450 1.10133 1.10625 1.11078 1.11354 1.11839 1.12197 1.12502 1.12901 1.13019 1.13662 1.13725 1.14424 1.14821 1.15285 1.15584 1.15890 1.16556 1.16732 1.17412 1.17576 1.17986 1.18138 1.18592 1.19060 1.19328 1.19587 1.19715 1.20143 1.20672 1.20944 1.21411 1.21716 1.21961 1.22657 1.23252 1.23273 1.23615 1.23974 1.24840 1.25299 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1.92255 1.93321 1.94054 1.94358 1.94572 1.95559 1.97000 1.97767 1.98137 1.98966 1.99821 2.00148 2.00884 2.01463 2.01904 2.03454 2.03965 2.04743 2.05192 2.05680 2.06719 2.06734 2.06998 2.08231 2.08952 2.09666 2.09841 2.09985 2.10705 2.12083 2.12751 2.13205 2.13736 2.14680 2.15705 2.15992 2.17069 2.17306 2.18065 2.19334 2.19768 2.20039 2.20608 2.21518 2.21631 2.22958 2.23670 2.24284 2.25270 2.26160 2.26398 2.26668 2.27530 2.28153 2.29611 2.32320 2.32559 2.33406 2.33959 2.35044 2.35725 2.36019 2.36423 2.37519 2.38008 2.38625 2.39681 2.39931 2.40368 2.40808 2.41246 2.43109 2.43829 2.44475 2.44801 2.46497 2.46976 2.49002 2.49766 2.50517 2.51369 2.52294 2.52560 2.54164 2.55195 2.56026 2.57137 2.57532 2.57963 2.59667 2.62192 2.62696 2.64303 2.64562 2.66504 2.67550 2.68507 2.69698 2.71202 2.71869 2.72441 2.73265 2.74815 2.75814 2.76596 2.78211 2.78932 2.79767 2.80759 2.80988 2.81419 2.81854 2.82467 2.82890 2.83139 2.83565 2.83793 2.84181 2.85492 2.86071 2.86985 2.87595 2.87838 2.88402 2.88944 2.89538 2.89603 2.90257 2.90971 2.91392 2.91983 2.92835 2.93765 2.95028 2.95326 2.95598 2.96144 2.96319 2.97212 2.97864 2.99145 2.99275 2.99813 3.00273 3.01258 3.01820 3.02014 3.02881 3.03762 3.04836 3.05221 3.06080 3.06713 3.06966 3.07713 3.08897 3.09435 3.10387 3.11464 3.12022 3.12713 3.13526 3.14207 3.15212 3.15735 3.16330 3.17899 3.18292 3.18741 3.19063 3.19878 3.20518 3.21471 3.21775 3.22113 3.22706 3.23551 3.24341 3.24947 3.25219 3.25455 3.26084 3.26949 3.27617 3.27803 3.28590 3.28953 3.29587 3.29862 3.31332 3.32230 3.32465 3.33530 3.34464 3.35390 3.35572 3.36211 3.36821 3.37371 3.37451 3.37660 3.39125 3.39545 3.39995 3.40525 3.41160 3.41969 3.42304 3.42680 3.43511 3.43677 3.44611 3.45193 3.46331 3.47177 3.48634 3.49356 3.50377 3.51222 3.52663 3.52974 3.53331 3.54238 3.54802 3.55946 3.57044 3.57537 3.58215 3.58796 3.60080 3.60709 3.62076 3.62676 3.63319 3.63379 3.64758 3.66338 3.66976 3.67178 3.68062 3.68759 3.69741 3.71057 3.71901 3.72980 3.73230 3.74077 3.74153 3.76431 3.76687 3.78341 3.79086 3.80151 3.80847 3.82794 3.84094 3.84215 3.85366 3.86011 3.87097 3.88313 3.89011 3.89199 3.91096 3.92734 3.92953 3.93568 3.94472 3.94953 3.95753 3.97108 3.98301 3.99567 4.00577 4.02871 4.03369 4.04298 4.04533 4.06369 4.06541 4.08642 4.08846 4.09849 4.10803 4.11772 4.13523 4.14900 4.15745 4.17608 4.17755 4.18080 4.19035 4.19725 4.20336 4.21245 4.22587 4.22723 4.24134 4.24492 4.25452 4.26328 4.27535 4.28733 4.29746 4.30001 4.31044 4.31690 4.32235 4.32662 4.33617 4.34104 4.34415 4.35529 4.36201 4.37301 4.37755 4.38441 4.39361 4.40265 4.40311 4.40550 4.42591 4.42657 4.44645 4.44840 4.45021 4.45921 4.46995 4.47970 4.48205 4.48841 4.50067 4.51608 4.52267 4.53178 4.53299 4.54263 4.55009 4.55556 4.56325 4.56648 4.57753 4.59394 4.60163 4.61052 4.61773 4.62824 4.63785 4.65051 4.65958 4.66660 4.67227 4.67472 4.69241 4.70211 4.73464 4.74757 4.77077 4.78030 4.78846 4.79123 4.79895 4.81516 4.85791 4.86379 4.87340 4.89319 4.90450 4.92450 4.95010 4.95948 4.96410 4.97721 4.99204 4.99722 5.02974 5.05900 5.09918 5.11023 5.12113 5.13035 5.15230 5.18725 5.22283 5.23349 5.23697 5.26333 5.26570 5.27464 5.28135 5.28865 5.32999 5.33236 5.34476 5.37792 5.38124 5.41206 5.41552 5.42123 5.43417 5.45865 5.49343 5.51674 5.52553 5.54396 5.54873 5.56330 5.57311 5.58675 5.63083 5.64269 5.65176 5.71662 5.73214 5.74222 5.74766 5.77241 5.77444 5.79073 5.81028 5.81876 5.83063 5.84434 5.85310 5.85859 5.87297 5.88087 5.89393 5.91155 5.92393 5.94441 5.97461 5.98177 5.99273 6.01158 6.05583 6.08655 6.10646 6.13189 6.15579 6.17240 6.20681 6.23805 6.29209 6.41420 6.42666 6.48139 6.49561 6.55737 6.63042 6.65234 6.67922 6.71438 6.74146 6.80667 7.07671 7.11062 7.11386 7.12476 7.14628 7.16679 7.17844 7.18805 7.19412 7.20895 7.24370 7.25349 7.26747 7.27790 7.28347 7.29026 7.29376 7.30577 7.32014 7.33115 7.34259 7.34822 7.35880 7.36580 7.37761 7.38825 7.40237 7.42156 7.42479 7.43392 7.45449 7.46021 7.46647 7.47662 7.49512 7.52728 7.53915 7.54874 7.56066 7.57133 7.59881 7.60863 7.61721 7.63097 7.65241 7.65863 7.67458 7.69088 7.73073 7.75794 7.79747 7.81692 7.84258 7.84653 7.85874 7.86270 7.86696 7.88013 7.88838 7.92775 7.92991 7.96474 7.97663 7.98864 7.99026 8.00443 8.01038 8.03267 8.06213 8.10939 8.12677 8.13882 8.16033 8.18604 8.19968 8.26667 8.27829 8.28327 8.32115 8.32860 8.34500 8.41563 8.42933 8.43902 8.45367 8.46556 8.53261 8.57670 8.64122 8.69107 8.72176 8.77228 8.90192 9.36755 9.37622 10.02043 10.08732 10.18292 10.44624 10.50095 10.53229 10.56783 10.58037 10.67024 10.70812 10.78824 10.91105 10.97765 11.08786 11.28676 11.48958 12.28883 14.45242 14.50475 14.52562 14.53191 14.55576 14.60720 14.62275 14.62773 14.70441 14.90842 14.96380 15.03413 15.03874 15.11064 15.29893 23.88886 24.12774 24.32476 24.40080 24.47693 24.51856 24.55716 24.92825 24.94533 24.96953 24.98654 24.99618 25.15420 25.34192 25.38230 25.39921 25.42078 25.78435 25.80557 26.02921 26.20910 27.05684 27.17922 28.08130 28.42563 36.18901 36.22238 36.32594 50.29649 50.35980 50.38713 216.03102 216.11209 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 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 H H H H H H H H H H H H H H H H H -0.653751 -0.326763 -0.726634 -0.720134 -0.793515 -0.241573 -0.684444 -0.959732 1.363229 0.323779 -0.371382 -0.165896 0.431396 -0.602717 0.326393 0.036531 -0.237844 -0.369254 0.211485 0.435819 0.475806 0.456971 -0.292686 0.116025 -0.621425 -0.716536 1.281421 0.143889 0.190301 0.209441 0.166193 0.159327 0.157449 0.161444 0.181977 0.179523 0.194478 0.160545 0.233978 0.199171 0.171266 0.173893 0.170789 0.171766 -0.00000 2.9389 -5.7072 -0.2997 6.4264 -214.9198 -172.5908 -156.1607 13.8800 -9.8680 -8.3869 -33.6960 8.6329 25.0631 13.8800 -9.8680 -8.3869 117.0292 -25.8919 12.3985 -26.7931 -74.7980 40.6814 0.4655 -12.9924 7.5242 -15.2063 -22972.0590 -1958.5287 -1113.9545 120.2803 -772.3507 91.6793 15.1151 -46.6188 -23.5949 -3588.7572 -3171.4151 -522.4101 -61.1479 -34.6592 77.1780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-170 PAULAPLA 2021-07-15T00:00:00.000 0 Single Point difenoconazole_RS CONF137 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.055754 RMSD=4.775e-09 Dipole=-0.7649941,1.2533455,-2.0582575 Quadrupole=-16.1258801,12.6554625,3.4704176,20.93929,-5.7996588,4.3584712 PG=C01 [X(C19H17Cl2N3O3)] 0 0.0056952858 -0.548264978 1.9748794096 0 -7.4590420344 1.8297366247 1.1517514765 0 3.4392872278 -0.2539850903 -1.0819158739 0 2.8347874777 0.2831949026 1.0287617717 0 -2.7169269026 0.6675044137 -2.1816083715 0 3.9434410096 -2.3837040476 0.7195370793 0 4.3587116393 -2.281588578 2.013297128 0 6.0676361304 -2.9294519056 0.6800733982 0 2.4785492112 -0.5329649636 -0.0723963411 0 4.1371141145 0.9835030272 -0.7593969547 0 2.6017534532 -2.0202246339 0.3007771297 0 3.35490022 1.4941903981 0.4526060196 0 1.0592226585 -0.2192229981 -0.5769911274 0 5.5973811164 0.6864406854 -0.4729443853 0 -0.0759993337 -0.198182434 0.2411116165 0 0.8573955987 0.0620459348 -1.9345211646 0 -1.3457104149 0.0974006023 -0.2488169459 0 -0.3931664638 0.3621326232 -2.4537858468 0 -1.4952974737 0.3830407777 -1.6027196872 0 4.9765353026 -2.7568856141 -0.0543496457 0 5.6336878585 -2.618241341 1.9337120343 0 -3.8116767364 0.9338792042 -1.3548204913 0 -4.8066071892 -0.0278290598 -1.2375723674 0 -3.9136177372 2.1670666064 -0.7193546386 0 -5.9356805372 0.246479141 -0.4674448001 0 -5.0364545041 2.445101063 0.0552659461 0 -6.032399812 1.4788739401 0.1701469241 0 4.0302821421 1.6541108915 -1.6141553458 0 2.3526264936 -2.6083179884 -0.581757385 0 1.9109551494 -2.2765807172 1.0990704452 0 3.9783246389 1.9819267419 1.1998771026 0 2.5334484178 2.1547130721 0.1584821732 0 6.0505081426 0.1508001449 -1.3102724347 0 6.1412483066 1.6238047438 -0.3259818494 0 5.6961670281 0.0774039363 0.4292352913 0 1.7142363255 0.0532329501 -2.5937345642 0 -2.1965642808 0.1013183192 0.4176158193 0 -0.5237818779 0.5838432413 -3.5056000468 0 4.8857023563 -2.9012104509 -1.118622571 0 6.2673049483 -2.6507025913 2.8063075811 0 -4.6979706301 -0.9794863972 -1.7425308293 0 -3.1215109114 2.8977106061 -0.8277460006 0 -6.7215431943 -0.4908438668 -0.3667841321 0 -5.1334703606 3.3997089984 0.5559344576