Gaussian 16 GINC-VELLON APULGAR Optimization pyridate CONF7 gas EM64L-G16RevC.01 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 100 100 704 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H23ClN2O2S)] C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 355.7334999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1764,-1.6899,-1.2095;.547,-2.0302,1.9728;-1.6531,-1.3109,.9882;-.2779,-2.229,-.5429;-3.0758,.4498,-1.8342;-4.2557,-.1102,-1.9236;4.2611,.4384,.4985;4.6786,1.6547,1.3133;3.365,-.5174,1.2731;5.543,2.6355,.5337;2.847,-1.6586,.41;5.9681,3.8489,1.3506;2.0356,-2.6956,1.17;6.8315,4.8214,.5614;-.4929,-1.8875,.5759;-2.5286,-.9111,.0206;-2.2125,.1078,-.8911;-.931,.8385,-.8782;-.2699,1.0749,-2.0809;-.3893,1.3345,.3057;-3.7622,-1.4965,-.048;.9184,1.7848,-2.0975;.7945,2.0556,.2834;1.452,2.2804,-.916;-4.5995,-1.0272,-1.0546;5.1536,-.0928,.1508;3.736,.7686,-.4031;5.2163,1.3283,2.21;3.7825,2.1713,1.6758;2.5167,.0385,1.6825;3.9132,-.9181,2.1332;4.9993,2.9704,-.3573;6.4342,2.1195,.1606;2.2554,-1.2606,-.4172;3.6912,-2.1856,-.047;5.0781,4.3665,1.7214;6.5116,3.5135,2.2389;1.7354,-3.5224,.5273;2.6161,-3.117,1.9934;7.1204,5.6828,1.1635;6.3035,5.1962,-.317;7.7475,4.3424,.2119;-.6929,.6974,-3.0017;-.9013,1.1908,1.2479;-4.0618,-2.2836,.6295;1.4263,1.9572,-3.037;1.1988,2.4494,1.2066;2.3751,2.8458,-.9297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075265/Gau-5762.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075265/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF7/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 pyridate CONF7 gas 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 35 32 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7174 1.8175 1.7472 1.3597 1.3648 1.1894 1.3091 1.3236 1.3093 1.5223 1.5221 1.0953 1.0944 1.5222 1.0953 1.0961 1.5217 1.0937 1.0959 1.5233 1.0962 1.0953 1.5203 1.0921 1.0951 1.5211 1.0943 1.0941 1.0894 1.092 1.09 1.0913 1.0912 1.4033 1.3671 1.4752 1.3926 1.3933 1.3843 1.0814 1.3863 1.0819 1.3909 1.0808 1.388 1.0818 1.3861 1.082 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 99.4507 117.1698 121.7331 119.4053 113.0073 109.5121 109.3628 109.6744 109.0334 106.0091 113.3552 109.5557 109.2346 109.4221 109.2648 105.7252 112.5076 109.1457 109.5409 109.2376 109.9534 106.2576 113.3995 109.359 109.4478 109.3272 109.3198 105.6999 114.1874 109.9197 109.5856 109.7613 106.9644 106.0714 112.9194 109.363 109.2563 109.5759 109.5924 105.8913 114.093 108.2255 104.0998 111.7057 110.8804 107.3647 111.66 111.2545 111.2266 107.5443 107.5363 107.4077 107.46 128.3922 124.1432 121.9229 119.2706 118.79 120.2406 116.4098 123.3455 119.2719 121.4298 119.2657 120.3257 119.3714 120.3029 120.2335 120.5804 119.1562 115.7862 122.0389 122.17 120.1949 119.6795 120.1244 120.2203 119.6479 120.1298 119.7552 120.2349 120.0089 116.8388 119.1974 123.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 76.8566 -48.1572 -162.1539 -176.1687 4.6035 169.8987 -10.8325 -64.6961 116.7967 0.4553 2.2428 -178.4696 178.5205 -2.55 -178.3755 59.0934 -56.2827 59.0412 -63.4899 -178.866 -56.7228 -179.2539 65.37 174.5373 53.1115 -62.8445 -62.9699 175.6043 59.6483 52.6993 -68.7265 175.3174 -179.6603 58.0452 -57.3101 -57.0552 -179.3496 65.2951 58.2637 -64.0308 -179.3861 175.506 -60.646 55.5517 -63.1206 60.7274 176.9251 53.1202 176.9682 -66.8341 179.9822 -57.73 57.7501 -57.7057 64.5822 -179.9378 57.561 179.8488 -64.6712 60.2264 -176.629 -56.9158 -63.7067 59.438 179.1511 -178.3603 -55.2157 64.4974 179.7743 59.6092 -60.0899 57.6059 -62.5592 177.7416 -58.1823 -178.3474 61.9535 178.5703 -0.666 -2.9155 177.8482 179.5203 -1.2661 0.9659 -179.8204 -43.4531 134.4516 135.8102 -46.2852 178.5245 -1.5697 0.5741 -179.5202 -177.8779 0.1163 0.0269 178.021 -0.7758 179.6269 179.3194 -0.278 -0.4288 179.0633 -178.4513 1.0407 -179.3407 1.7535 1.4467 -177.459 0.3704 -179.2652 179.966 0.3303 0.2308 179.8673 -179.2588 0.3777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 704 A 1115 729 2469.3465278947 48 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= 704 RedAO= T EigKep= 1.92D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.36D-07 NBFU= 701 Berny optimization. local minimum Step number 20 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00276 0.00456 0.00468 0.00479 0.00486 0.00524 0.00990 0.01228 0.01795 0.01923 0.02071 0.02130 0.02199 0.02232 0.02247 0.02258 0.02266 0.02275 0.02283 0.02341 0.02434 0.02477 0.02621 0.02763 0.02818 0.03380 0.03497 0.03531 0.03559 0.03569 0.03666 0.04505 0.04732 0.04867 0.04878 0.04888 0.04898 0.04929 0.05114 0.05205 0.05528 0.05599 0.08019 0.08354 0.08475 0.08522 0.08548 0.08603 0.08763 0.11844 0.12237 0.12295 0.12302 0.12357 0.12402 0.12829 0.13903 0.15624 0.15768 0.15987 0.15991 0.16000 0.16000 0.16007 0.16014 0.16036 0.16543 0.19712 0.21416 0.21874 0.21894 0.21934 0.21973 0.22019 0.22551 0.23073 0.23522 0.23925 0.24186 0.24530 0.24736 0.24952 0.25026 0.25195 0.25284 0.25785 0.28570 0.30065 0.30078 0.30151 0.30199 0.30223 0.30307 0.31191 0.31874 0.33010 0.34072 0.34153 0.34155 0.34203 0.34205 0.34228 0.34273 0.34320 0.34336 0.34391 0.34502 0.34647 0.34672 0.34701 0.34822 0.34862 0.35230 0.35554 0.35725 0.35768 0.35784 0.35820 0.35859 0.35960 0.39622 0.43038 0.43380 0.44223 0.46968 0.47216 0.47849 0.48096 0.48705 0.51383 0.52265 0.53191 0.58048 0.59530 0.62819 1.09166 1.33223 -4.07988252e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 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0.00001 -0.00001 3.30400 3.48691 3.33889 2.61028 2.61816 2.26136 2.51211 2.52910 2.49252 2.89254 2.89292 2.07407 2.07168 2.89341 2.07407 2.07404 2.89136 2.06919 2.07496 2.89486 2.07549 2.07426 2.88955 2.06519 2.07421 2.89348 2.07336 2.07262 2.06036 2.06587 2.06637 2.06881 2.06859 2.66792 2.59289 2.80053 2.64794 2.64822 2.62806 2.04568 2.63099 2.04529 2.64057 2.04288 2.63603 2.04853 2.63238 2.04811 2.04781 1.71760 2.03832 2.12166 2.07954 1.97810 1.91045 1.90370 1.91369 1.89875 1.85506 1.97833 1.91315 1.90290 1.90913 1.90666 1.84920 1.96158 1.90188 1.91484 1.90639 1.91672 1.85953 1.98242 1.90696 1.90871 1.90587 1.90809 1.84688 2.00591 1.91896 1.91091 1.90265 1.86385 1.85497 1.97342 1.90486 1.90551 1.91198 1.91301 1.85103 2.00271 1.86535 1.80689 1.94307 1.94606 1.89155 1.94731 1.93817 1.93803 1.88019 1.88050 1.87668 1.88608 2.23213 2.16498 2.12857 2.07162 2.08264 2.09281 2.03091 2.15939 2.08230 2.12063 2.07978 2.09993 2.07810 2.10515 2.09963 2.09647 2.08701 2.02140 2.12227 2.13928 2.09850 2.08894 2.09575 2.09827 2.08750 2.09742 2.09022 2.09745 2.09551 2.03429 2.08142 2.16737 1.25168 -0.91154 -2.90683 -3.08363 0.05643 2.94391 -0.19623 -1.20715 1.96338 0.01046 0.02700 -3.12769 3.12176 -0.03515 -3.10698 1.03776 -0.97921 1.03403 -1.10441 -3.12139 -0.98891 -3.12735 1.13886 3.06391 0.94831 -1.08142 -1.07889 3.08869 1.05896 0.94307 -1.17253 3.08092 3.10426 0.97175 -1.04226 -1.03826 3.11242 1.09840 0.97859 -1.15392 3.11525 3.12740 -1.00154 1.03023 -1.04277 1.11148 -3.13994 0.99061 -3.13833 -1.10656 -3.13872 -1.00603 1.01000 -1.00561 1.12708 -3.14008 1.00746 3.14015 -1.12701 1.07985 -3.08198 -0.96714 -1.08306 1.03829 -3.13005 -3.08039 -0.95904 1.15580 3.14041 1.04257 -1.04463 1.01171 -1.08612 3.10986 -1.01251 -3.11035 1.08564 3.12942 0.00194 -0.04128 3.11442 3.13174 -0.03215 0.01831 3.13760 -0.66495 2.44321 2.46299 -0.71204 3.11651 -0.02280 0.00756 -3.13175 -3.10831 0.01957 -0.00010 3.12778 -0.00908 3.13336 3.13019 -0.01055 -0.00587 3.13303 -3.13382 0.00507 -3.13751 0.01979 0.02662 -3.09927 0.00307 -3.14110 -3.13937 -0.00036 0.00439 -3.13462 -3.13449 0.00968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000680 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.085146e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7484 1.8452 1.7669 1.3813 1.3855 1.1967 1.3293 1.3383 1.319 1.5307 1.5309 1.0976 1.0963 1.5311 1.0976 1.0975 1.53 1.095 1.098 1.5319 1.0983 1.0977 1.5291 1.0929 1.0976 1.5312 1.0972 1.0968 1.0903 1.0932 1.0935 1.0948 1.0947 1.4118 1.3721 1.482 1.4012 1.4014 1.3907 1.0825 1.3923 1.0823 1.3973 1.081 1.3949 1.084 1.393 1.0838 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 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116.3634 123.7228 119.3077 121.5023 119.1627 120.3172 119.0667 120.616 120.2997 120.1187 119.577 115.818 121.5973 122.5717 120.235 119.6874 120.0776 120.2218 119.6046 120.1734 119.7611 120.1751 120.0636 116.5565 119.2568 124.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 71.7167 -52.2279 -166.5495 -176.6816 3.2306 168.6701 -11.2463 -69.1598 112.4996 0.6003 1.5465 -179.2011 178.8617 -2.014 -178.0219 59.4543 -56.1096 59.2401 -63.2837 -178.8477 -56.6658 -179.1896 65.2464 175.5493 54.3345 -61.9609 -61.8156 176.9696 60.6743 54.0343 -67.1806 176.5241 177.8617 55.6779 -59.7163 -59.4869 178.3292 62.9351 56.0701 -66.1138 178.4921 179.1844 -57.3873 59.0248 -59.7488 63.6795 -179.9084 56.7554 -179.8162 -63.4042 -179.8336 -57.6396 57.8706 -57.6151 64.5789 -179.911 57.725 179.919 -64.5709 61.8635 -176.5903 -55.4196 -62.0615 59.4847 -179.3446 -176.5004 -54.9542 66.2165 179.9327 59.7354 -59.8524 57.9675 -62.2298 178.1823 -58.0119 -178.2091 62.203 179.3041 0.1095 -2.3655 178.4399 179.4346 -1.8432 1.0494 179.7717 -38.1054 139.9794 141.1154 -40.7998 178.562 -1.3069 0.432 -179.4369 -178.0922 1.122 -0.0048 179.2095 -0.5204 179.5288 179.3464 -0.6044 -0.3362 179.5088 -179.5547 0.2903 -179.7645 1.1334 1.527 -177.5752 0.177 -179.972 -179.8725 -0.0214 0.2508 -179.6004 -179.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0557593700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7188,-.8246,.1717;-.2869,2.9313,-.8425;-2.1748,1.2064,-.9033;-1.3969,1.6093,1.1998;-3.0739,-2.1155,.3301;-4.3959,-2.0085,.4193;3.7206,.9668,.7811;4.7346,.3997,-.2155;2.7683,1.992,.1603;5.6559,-.6609,.3932;1.6967,2.4633,1.1454;6.6384,-1.2694,-.6124;.7243,3.5048,.5904;7.5509,-2.3311,.0077;-1.3558,1.8222,.023;-2.9188,.1257,-.4582;-2.3171,-1.1026,-.1085;-.8582,-1.3536,-.1788;-.2438,-2.1136,.8253;-.0846,-.8815,-1.2478;-4.2836,.2491,-.3894;1.1184,-2.3872,.7644;1.277,-1.1656,-1.3087;1.8825,-1.9158,-.3033;-4.9751,-.8807,.0556;4.2535,1.4221,1.6257;3.1295,.1432,1.1985;5.3414,1.2157,-.6284;4.195,-.0353,-1.0666;2.2832,1.544,-.7132;3.3406,2.8538,-.2077;5.0459,-1.4619,.8322;6.2165,-.2203,1.2277;1.1278,1.6068,1.5155;2.1785,2.9148,2.0222;6.0749,-1.7102,-1.4442;7.2484,-.4695,-1.0493;.0254,3.8426,1.3561;1.253,4.3773,.1974;8.2405,-2.7495,-.7306;6.9662,-3.1579,.4237;8.1493,-1.9086,.8211;-.8446,-2.4853,1.6455;-.5458,-.3039,-2.0384;-4.7824,1.1735,-.6451;1.5847,-2.9697,1.5507;1.8629,-.8016,-2.1447;2.9437,-2.1299,-.35; 0.3526549 0.0886162 0.0749027 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 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= 704 RedAO= T EigKep= 1.79D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.11D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 1.62818792e+00 1.38347680e+00 -3.76349621e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 16 8 8 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 1 1 1 1 1 1 -0.014115556 -0.005738428 -0.001660295 -0.000575432 0.000156188 0.011965230 -0.005694368 0.002823321 0.012683877 0.004871751 -0.004753897 -0.015001183 0.006897618 0.011736880 -0.009176556 -0.012776746 0.001615372 -0.010082517 0.000431981 -0.000071044 -0.001833491 -0.000764641 0.000369305 0.001493906 -0.000385201 0.000964149 0.001472358 0.000456244 -0.000099114 -0.001588237 0.001300016 -0.000660145 -0.003092883 -0.000390757 0.000627859 0.001860893 0.003944789 -0.005253270 -0.001543280 0.001971742 0.002697161 -0.001004164 0.004581263 -0.002395664 0.004996141 -0.005547962 0.002191275 -0.004351760 0.007059939 0.000338543 0.004751048 -0.001923480 -0.000795100 0.000138256 -0.000685231 -0.001689194 -0.005376787 -0.001762690 0.000476860 0.005234006 -0.001633580 -0.003920407 0.004688850 0.002200750 0.001017995 -0.004421170 0.001866972 0.001799546 0.004657847 0.004951511 0.003018572 0.000082622 0.003998606 -0.002870865 0.005171784 0.001352853 -0.000822431 -0.000367696 -0.000683156 0.000399026 -0.000817036 0.000910885 -0.000647537 0.001287025 -0.001234669 0.000667800 0.000207550 -0.000542201 0.000537280 0.000176422 0.000813894 -0.000858699 0.001141553 -0.000845813 0.000595292 -0.001163885 0.001473353 -0.000856542 -0.000400910 -0.001601362 0.000200823 -0.000585641 0.001516501 -0.000651597 -0.000691219 -0.001752403 0.000712236 0.000489303 0.000933335 -0.000777793 0.001471444 -0.001681894 0.000051395 -0.000975089 0.000409507 0.000036518 0.001349129 0.000658166 0.001960755 0.001334371 -0.001312269 0.000711086 -0.001915648 0.001952152 -0.001259247 -0.000780368 -0.000860126 -0.000532950 -0.000468350 -0.000861504 -0.001773289 0.000462659 0.000725881 -0.000360317 0.000409788 0.000804398 0.000254142 -0.001377453 0.000538616 0.000419788 0.001151428 0.001008320 0.000408362 -0.000001873 0.015001183 0.003694356 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.57233154101 -1856.57233406260 -0.000002521593 -1856.57233398222 0.000000080386 -1856.57233410512 -0.000000122897 -1856.57233410718 -0.000000002060 -1856.57233410763 -0.000000000452 -1856.57233410768 -0.000000000054 -1856.57233410777 -0.000000000089 -1856.57233410792 -0.000000000154 -1856.57233411 9 1.850641629151e+03 -9.287114685707e+03 3.117265458209e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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) PT122545.200S 2023-04-27T06:21:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H 0.560347 0.441658 -0.008808 -0.099122 -0.008857 0.128139 -0.024098 -0.313009 0.023487 -0.312832 -0.409997 -0.234928 -0.598758 -0.624933 -0.385661 0.029502 -0.810644 1.161403 -0.175802 -0.622516 0.356107 -0.491985 -0.320255 -0.131456 -0.409694 0.134059 0.137613 0.134791 0.126991 0.128946 0.131428 0.125360 0.135191 0.176990 0.146788 0.131480 0.134405 0.212692 0.196775 0.138005 0.130497 0.132229 0.139029 0.135078 0.157792 0.128573 0.125515 0.142484 -0.00000 -101.57043 -88.88427 -19.21290 -19.14983 -14.36972 -14.36831 -10.35238 -10.29121 -10.28924 -10.25061 -10.23029 -10.22260 -10.20584 -10.19369 -10.19148 -10.19051 -10.19001 -10.18911 -10.18186 -10.17224 -10.17018 -10.16963 -10.16908 -10.16886 -10.16212 -9.48503 -7.97081 -7.24978 -7.23992 -7.23925 -5.93456 -5.93035 -5.92523 -1.15446 -1.07281 -1.04991 -0.90958 -0.88183 -0.85926 -0.83935 -0.82461 -0.81503 -0.78884 -0.76874 -0.76413 -0.75627 -0.72120 -0.69670 -0.68666 -0.65389 -0.63143 -0.62131 -0.61127 -0.59996 -0.58862 -0.58385 -0.56887 -0.54821 -0.52625 -0.51586 -0.50717 -0.49507 -0.48563 -0.48047 -0.47960 -0.47250 -0.46354 -0.45840 -0.45534 -0.44633 -0.44289 -0.43867 -0.43526 -0.43318 -0.41808 -0.40804 -0.39562 -0.39250 -0.37890 -0.37639 -0.37413 -0.37201 -0.36978 -0.36472 -0.36221 -0.34875 -0.34429 -0.34033 -0.33545 -0.33438 -0.33200 -0.33063 -0.32270 -0.31807 -0.31190 -0.30328 -0.27877 -0.27142 -0.26100 -0.25997 -0.07906 -0.06948 -0.03441 -0.02416 -0.01462 -0.01206 -0.00580 0.00069 0.00146 0.00357 0.00606 0.01230 0.01794 0.02189 0.02725 0.02961 0.03304 0.03874 0.03954 0.04564 0.04712 0.05108 0.05587 0.05786 0.06125 0.06355 0.06478 0.06981 0.07385 0.07464 0.07985 0.08199 0.08520 0.08741 0.08886 0.09220 0.09451 0.09948 0.10371 0.10436 0.10708 0.11017 0.11267 0.11554 0.11837 0.12030 0.12246 0.12342 0.12666 0.13173 0.13223 0.13557 0.13715 0.14313 0.14451 0.14696 0.15038 0.15139 0.15427 0.15864 0.16018 0.16342 0.16650 0.16788 0.16959 0.17136 0.17320 0.17496 0.17957 0.18431 0.18650 0.18730 0.19099 0.19166 0.19423 0.19549 0.19667 0.20042 0.20650 0.20788 0.20944 0.21200 0.21501 0.21540 0.21686 0.22045 0.22261 0.22441 0.22776 0.22947 0.23106 0.23248 0.23402 0.23746 0.24026 0.24222 0.24469 0.24574 0.24846 0.25056 0.25192 0.25498 0.25556 0.26065 0.26156 0.26188 0.26852 0.27270 0.27377 0.27734 0.28221 0.28366 0.28548 0.28892 0.29116 0.29631 0.29742 0.30249 0.30396 0.30751 0.30948 0.31266 0.31658 0.31908 0.32335 0.32638 0.33020 0.33448 0.33676 0.34011 0.34355 0.34528 0.35048 0.35561 0.35766 0.36052 0.36360 0.36761 0.37066 0.37278 0.37740 0.38582 0.38714 0.39098 0.39864 0.40661 0.41504 0.41842 0.42123 0.42599 0.43583 0.44465 0.44743 0.45051 0.46004 0.46330 0.46643 0.46773 0.47927 0.48702 0.49053 0.49339 0.50152 0.50393 0.50967 0.52602 0.53195 0.53760 0.54085 0.54586 0.54953 0.55606 0.55912 0.56499 0.56765 0.57346 0.57872 0.59001 0.59580 0.59670 0.60133 0.60368 0.61247 0.62130 0.62541 0.62648 0.63434 0.63810 0.64508 0.64731 0.64844 0.65222 0.65559 0.66013 0.66395 0.66794 0.67238 0.67584 0.68176 0.68797 0.69131 0.69261 0.69724 0.70260 0.70425 0.70489 0.71567 0.71940 0.72117 0.72611 0.73309 0.73871 0.73942 0.74342 0.74363 0.74911 0.75523 0.76411 0.76598 0.76840 0.77177 0.77499 0.78935 0.79467 0.79672 0.80385 0.80782 0.81411 0.82322 0.82491 0.83041 0.83616 0.84169 0.84254 0.84717 0.85731 0.86085 0.86614 0.86797 0.87456 0.88190 0.88568 0.88765 0.89721 0.90433 0.90839 0.91220 0.91648 0.92223 0.92745 0.93269 0.94305 0.94925 0.95507 0.96602 0.96795 0.97744 0.98287 0.98946 0.99094 0.99569 1.00725 1.01502 1.02473 1.03020 1.03607 1.03920 1.04108 1.05421 1.05557 1.06898 1.07283 1.07917 1.09444 1.10464 1.11024 1.11577 1.11830 1.12364 1.13055 1.14982 1.16150 1.16681 1.16882 1.18999 1.20675 1.21033 1.22617 1.23828 1.24392 1.24866 1.25664 1.26553 1.27489 1.29071 1.29726 1.30082 1.30670 1.32273 1.33029 1.34656 1.34829 1.35980 1.36649 1.38646 1.40842 1.42274 1.44796 1.45866 1.47085 1.47543 1.48885 1.49465 1.50013 1.50918 1.52291 1.52576 1.52963 1.53556 1.54141 1.55203 1.55378 1.56041 1.57122 1.57316 1.57737 1.58627 1.59090 1.59265 1.59966 1.60541 1.60650 1.61092 1.61242 1.61614 1.62605 1.63421 1.63799 1.64788 1.65273 1.66010 1.66553 1.67323 1.67779 1.68266 1.68527 1.69157 1.70096 1.70744 1.71786 1.72986 1.73219 1.73698 1.74846 1.75028 1.75938 1.76427 1.76833 1.77577 1.78129 1.79147 1.79402 1.80055 1.80588 1.80790 1.81450 1.82781 1.83370 1.84777 1.85212 1.85332 1.86525 1.87290 1.88596 1.89445 1.90436 1.91990 1.92223 1.92567 1.94064 1.94723 1.95914 1.96766 1.97286 1.97460 1.98316 1.98867 1.99417 2.00844 2.02403 2.03408 2.04173 2.05722 2.06215 2.06405 2.07399 2.07903 2.08839 2.09891 2.10567 2.12303 2.13403 2.14828 2.15182 2.15905 2.18039 2.19876 2.21809 2.22573 2.22974 2.24327 2.25193 2.26585 2.27517 2.27931 2.28797 2.30442 2.32156 2.33216 2.34102 2.35109 2.35819 2.37224 2.37586 2.39738 2.41797 2.42073 2.42532 2.43012 2.43114 2.44881 2.45628 2.46682 2.47589 2.47860 2.49418 2.50442 2.51919 2.52902 2.53552 2.55119 2.55888 2.56473 2.57419 2.57969 2.59511 2.60360 2.60741 2.62754 2.63646 2.63987 2.64171 2.64566 2.65526 2.66538 2.67054 2.67701 2.67985 2.68789 2.71116 2.71383 2.71518 2.71920 2.72403 2.73343 2.74082 2.74341 2.74514 2.76104 2.76601 2.77860 2.78614 2.79728 2.80174 2.81374 2.81733 2.81999 2.82877 2.83758 2.84493 2.86365 2.87121 2.87779 2.88829 2.89741 2.91106 2.92008 2.92704 2.93669 2.93986 2.94654 2.95259 2.95759 2.96469 2.97871 3.00021 3.00527 3.02217 3.02907 3.03368 3.04418 3.06500 3.08622 3.09543 3.12586 3.15076 3.16705 3.18178 3.18860 3.20070 3.21431 3.24966 3.26111 3.28116 3.29667 3.34668 3.35931 3.38123 3.41299 3.43525 3.44447 3.50958 3.51714 3.52200 3.56439 3.58249 3.59342 3.64343 3.68937 3.72732 3.76593 3.77082 3.78610 3.80773 3.80930 3.82271 3.82453 3.84651 3.85360 3.87848 3.87951 3.98156 4.01480 4.02610 4.02879 4.03869 4.05231 4.06456 4.07119 4.11079 4.14587 4.17095 4.18148 4.18478 4.26798 4.34594 4.39362 4.42734 4.56556 4.58927 4.83982 5.10360 5.13855 5.21240 5.33595 5.55546 5.63726 5.89792 7.97839 9.77461 17.36001 17.47854 17.51437 23.56535 23.70517 23.78207 23.83437 23.87199 23.88014 23.88945 23.89243 23.90506 23.92133 23.92622 23.92781 23.96117 23.97003 24.00380 24.06831 24.09282 24.09448 24.18557 25.81143 26.04826 26.56352 35.53499 35.60626 49.91928 49.97087 189.15731 215.76563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H 0.564224 0.378314 -0.023928 -0.094517 0.001896 0.128721 0.016583 -0.271953 -0.041256 -0.388024 -0.418749 -0.201174 -0.527526 -0.630124 -0.392164 0.020718 -0.798806 1.016693 -0.153568 -0.600312 0.358420 -0.463788 -0.372585 -0.005814 -0.410365 0.134872 0.138102 0.134601 0.129230 0.128927 0.132284 0.131637 0.136669 0.172967 0.147156 0.128706 0.134896 0.212211 0.192110 0.139091 0.130656 0.133338 0.143346 0.140082 0.160152 0.130250 0.128637 0.149163 -0.00000 1.60274649e+00 1.46632386e+00 -4.01246519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0738 3.7270 -1.0199 5.6148 -170.0736 -167.5222 -166.2466 -11.0443 5.9615 1.1016 -2.1261 0.4253 1.7009 -11.0443 5.9615 1.1016 25.6663 78.1147 0.2381 39.3711 76.5798 -23.0444 -6.2923 -1.6150 15.3388 -3.6625 -14967.7677 -3481.6599 -734.8333 -242.4388 72.0286 -33.0362 21.0388 -3.5970 -8.1410 -3185.3941 -2607.3196 -704.7314 49.5878 28.5136 12.3413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5723341 5.162E-9 1.889E-6 -1.9642747,4.4829934,-2.5187187,3.3635642,-7.846037,-1.3466743 C01 [X(C19H23Cl1N2O2S1)] 1.6832601 -0.4749267 1.3494372 -0.000000519 -0.000001882 -0.000000244 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9643,-1.7502,-1.7637;.4768,-2.1198,2.0936;-1.6809,-1.3445,.9594;-.1819,-2.2553,-.4946;-2.8921,.5998,-1.8897;-4.0447,-.0105,-2.1472;4.201,.3278,.4519;4.6634,1.5804,1.2003;3.3725,-.6248,1.3177;5.4512,2.5561,.3219;2.8306,-1.8137,.5216;5.872,3.8354,1.0519;2.0093,-2.8141,1.3358;6.6552,4.8041,.1617;-.4805,-1.9376,.6198;-2.4729,-.8954,-.0848;-2.1025,.2093,-.8822;-.8531,.9823,-.6876;-.1436,1.4328,-1.8088;-.3852,1.3075,.5927;-3.6674,-1.5266,-.3244;1.0151,2.1854,-1.6504;.7705,2.0687,.7458;1.4746,2.5072,-.3733;-4.4233,-1.0171,-1.3835;5.0747,-.2026,.052;3.6011,.6293,-.4148;5.2773,1.289,2.0622;3.7863,2.0939,1.6146;2.5346,-.0713,1.7543;3.9806,-.9854,2.1578;4.8466,2.823,-.5553;6.3434,2.0523,-.0718;2.2275,-1.4571,-.3171;3.6673,-2.3728,.0833;4.978,4.3371,1.4428;6.4771,3.5685,1.9269;1.7037,-3.6652,.7267;2.572,-3.1893,2.1948;6.9419,5.7081,.7061;6.0599,5.1113,-.7042;7.5706,4.3379,-.2163;-.5116,1.1885,-2.7971;-.9281,.9785,1.4693;-3.9857,-2.3778,.2611;1.5602,2.5222,-2.5248;1.1179,2.3205,1.7411;2.3774,3.0941,-.2511; Gaussian 16 GINC-VELLON APULGAR Optimization pyridate CONF7 gas EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9643,-1.7502,-1.7637;.4768,-2.1199,2.0936;-1.6809,-1.3445,.9594;-.1819,-2.2553,-.4946;-2.8921,.5998,-1.8897;-4.0447,-.0105,-2.1472;4.201,.3278,.4519;4.6634,1.5804,1.2004;3.3725,-.6248,1.3177;5.4512,2.556,.3219;2.8306,-1.8137,.5216;5.872,3.8354,1.0519;2.0093,-2.8141,1.3358;6.6552,4.8041,.1617;-.4805,-1.9376,.6198;-2.4729,-.8954,-.0848;-2.1025,.2093,-.8822;-.8531,.9823,-.6876;-.1436,1.4328,-1.8088;-.3852,1.3075,.5927;-3.6674,-1.5266,-.3244;1.0151,2.1854,-1.6504;.7705,2.0687,.7458;1.4746,2.5072,-.3733;-4.4233,-1.0171,-1.3835;5.0747,-.2026,.052;3.6011,.6293,-.4148;5.2773,1.289,2.0622;3.7863,2.0939,1.6146;2.5346,-.0712,1.7543;3.9806,-.9854,2.1578;4.8466,2.823,-.5553;6.3434,2.0523,-.0718;2.2275,-1.4571,-.3171;3.6673,-2.3728,.0833;4.978,4.3371,1.4428;6.4771,3.5685,1.9269;1.7038,-3.6652,.7267;2.572,-3.1893,2.1948;6.9419,5.7081,.7061;6.0599,5.1113,-.7042;7.5706,4.3379,-.2163;-.5116,1.1885,-2.7971;-.9281,.9785,1.4693;-3.9857,-2.3778,.2611;1.5602,2.5222,-2.5248;1.1179,2.3205,1.7411;2.3774,3.0941,-.2511; Optimization pyridate CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7484 1.8452 1.7669 1.3813 1.3855 1.1967 1.3293 1.3383 1.319 1.5307 1.5309 1.0976 1.0963 1.5311 1.0976 1.0975 1.53 1.095 1.098 1.5319 1.0983 1.0977 1.5291 1.0929 1.0976 1.5312 1.0972 1.0968 1.0903 1.0932 1.0935 1.0948 1.0947 1.4118 1.3721 1.482 1.4012 1.4014 1.3907 1.0825 1.3923 1.0823 1.3973 1.081 1.3949 1.084 1.393 1.0838 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 98.4119 116.7877 121.5618 119.149 113.3368 109.4605 109.0736 109.6464 108.7903 106.2871 113.3501 109.6153 109.0278 109.385 109.2437 105.9512 112.3901 108.9699 109.7124 109.2282 109.8202 106.5434 113.5846 109.2609 109.3609 109.1985 109.3257 105.8183 114.9299 109.9484 109.4877 109.0129 106.791 106.2819 113.069 109.1403 109.1775 109.5487 109.6071 106.056 114.7467 106.8779 103.5268 111.3296 111.5005 108.3775 111.5726 111.049 111.0409 107.7267 107.7449 107.5257 108.0644 127.8912 124.0443 121.9579 118.6954 119.3262 119.9092 116.3634 123.7228 119.3077 121.5023 119.1627 120.3172 119.0667 120.616 120.2997 120.1187 119.577 115.818 121.5973 122.5717 120.235 119.6874 120.0776 120.2218 119.6046 120.1734 119.7611 120.1751 120.0636 116.5565 119.2568 124.181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 48 71.7167 -52.2279 -166.5495 -176.6816 3.2306 168.6701 -11.2463 -69.1598 112.4996 0.6003 1.5465 -179.2011 178.8617 -2.014 -178.0219 59.4543 -56.1096 59.2401 -63.2837 -178.8477 -56.6658 -179.1896 65.2464 175.5493 54.3345 -61.9609 -61.8156 176.9696 60.6743 54.0343 -67.1806 176.5241 177.8617 55.6779 -59.7163 -59.4869 178.3292 62.9351 56.0701 -66.1138 178.4921 179.1844 -57.3873 59.0248 -59.7488 63.6795 -179.9084 56.7554 -179.8162 -63.4042 -179.8336 -57.6396 57.8706 -57.6151 64.5789 -179.911 57.725 179.919 -64.5709 61.8635 -176.5903 -55.4196 -62.0615 59.4847 -179.3446 -176.5004 -54.9542 66.2165 179.9327 59.7354 -59.8524 57.9675 -62.2298 178.1823 -58.0119 -178.2091 62.203 179.3041 0.1095 -2.3655 178.4399 179.4346 -1.8432 1.0494 179.7717 -38.1054 139.9794 141.1154 -40.7998 178.562 -1.3069 0.432 -179.4369 -178.0922 1.122 -0.0048 179.2095 -0.5204 179.5288 179.3464 -0.6044 -0.3362 179.5088 -179.5547 0.2903 -179.7645 1.1334 1.527 -177.5752 0.177 -179.972 -179.8725 -0.0214 0.2508 -179.6004 -179.5933 0.5555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00235 0.00246 0.00288 0.00303 0.00385 0.00465 0.00784 0.00813 0.01262 0.01546 0.01644 0.01719 0.01792 0.02074 0.02251 0.02393 0.02405 0.02505 0.02603 0.02751 0.02829 0.02865 0.03046 0.03183 0.03255 0.03423 0.03492 0.03672 0.03845 0.03862 0.03864 0.03886 0.03925 0.03970 0.04002 0.04066 0.04228 0.04262 0.04557 0.04590 0.05124 0.05707 0.06924 0.07074 0.07291 0.07333 0.07480 0.07567 0.07840 0.08930 0.09714 0.10307 0.10574 0.11033 0.11159 0.11649 0.12047 0.12117 0.12291 0.12426 0.12799 0.13397 0.13707 0.13807 0.14070 0.14235 0.15610 0.15915 0.16104 0.16359 0.17537 0.17943 0.18172 0.18796 0.19299 0.19404 0.19641 0.19737 0.20057 0.20543 0.20747 0.21198 0.22190 0.22496 0.23291 0.24517 0.25453 0.26546 0.27394 0.27612 0.27958 0.28073 0.28333 0.28786 0.29563 0.30730 0.31144 0.31672 0.31803 0.31893 0.31991 0.32133 0.32188 0.32430 0.32667 0.32849 0.32872 0.33074 0.33129 0.33247 0.33345 0.33377 0.33601 0.33856 0.34080 0.34205 0.35438 0.35594 0.35802 0.35905 0.36272 0.36551 0.37360 0.39642 0.41203 0.41415 0.42026 0.43508 0.46139 0.46410 0.48681 0.49738 0.50583 0.51583 0.54241 0.87777 1.38283 Angle between quadratic step and forces= 79.58 degrees. 1 2 0.00017587 0.00000002 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 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D116 D117 3.30399 3.48689 3.33887 2.61029 2.61816 2.26136 2.51210 2.52910 2.49253 2.89254 2.89292 2.07407 2.07168 2.89340 2.07408 2.07404 2.89136 2.06919 2.07496 2.89486 2.07550 2.07426 2.88955 2.06519 2.07421 2.89348 2.07336 2.07262 2.06037 2.06587 2.06637 2.06881 2.06860 2.66792 2.59289 2.80053 2.64794 2.64822 2.62805 2.04568 2.63100 2.04530 2.64058 2.04288 2.63604 2.04853 2.63238 2.04811 2.04781 1.71761 2.03833 2.12165 2.07954 1.97810 1.91045 1.90369 1.91369 1.89875 1.85506 1.97833 1.91315 1.90289 1.90913 1.90666 1.84920 1.96158 1.90188 1.91484 1.90639 1.91672 1.85953 1.98242 1.90696 1.90871 1.90587 1.90809 1.84688 2.00591 1.91896 1.91092 1.90263 1.86385 1.85497 1.97343 1.90486 1.90551 1.91198 1.91301 1.85103 2.00271 1.86537 1.80688 1.94307 1.94605 1.89154 1.94731 1.93817 1.93803 1.88019 1.88050 1.87668 1.88608 2.23212 2.16498 2.12857 2.07162 2.08264 2.09281 2.03093 2.15937 2.08231 2.12062 2.07978 2.09993 2.07811 2.10515 2.09963 2.09647 2.08701 2.02141 2.12227 2.13928 2.09850 2.08894 2.09575 2.09827 2.08749 2.09742 2.09023 2.09745 2.09551 2.03429 2.08142 2.16737 1.25169 -0.91155 -2.90684 -3.08367 0.05638 2.94385 -0.19628 -1.20707 1.96349 0.01048 0.02699 -3.12765 3.12173 -0.03515 -3.10707 1.03767 -0.97930 1.03394 -1.10451 -3.12148 -0.98901 -3.12745 1.13876 3.06391 0.94832 -1.08142 -1.07889 3.08870 1.05897 0.94308 -1.17252 3.08093 3.10427 0.97176 -1.04225 -1.03824 3.11243 1.09842 0.97861 -1.15390 3.11527 3.12736 -1.00160 1.03018 -1.04281 1.11142 -3.13999 0.99057 -3.13839 -1.10661 -3.13869 -1.00600 1.01003 -1.00557 1.12711 -3.14004 1.00749 3.14018 -1.12697 1.07972 -3.08208 -0.96725 -1.08318 1.03820 -3.13015 -3.08051 -0.95913 1.15570 3.14042 1.04258 -1.04462 1.01172 -1.08612 3.10987 -1.01250 -3.11034 1.08565 3.12945 0.00191 -0.04129 3.11436 3.13172 -0.03217 0.01832 3.13761 -0.66506 2.44310 2.46293 -0.71209 3.11649 -0.02281 0.00754 -3.13176 -3.10830 0.01958 -0.00008 3.12780 -0.00908 3.13337 3.13019 -0.01055 -0.00587 3.13302 -3.13382 0.00507 -3.13748 0.01978 0.02665 -3.09927 0.00309 -3.14110 -3.13937 -0.00037 0.00438 -3.13462 -3.13449 0.00969 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 3.30400 3.48690 3.33890 2.61026 2.61815 2.26136 2.51211 2.52909 2.49252 2.89254 2.89292 2.07407 2.07168 2.89341 2.07407 2.07404 2.89136 2.06919 2.07496 2.89486 2.07549 2.07426 2.88955 2.06519 2.07421 2.89348 2.07336 2.07262 2.06036 2.06587 2.06637 2.06881 2.06859 2.66793 2.59288 2.80054 2.64794 2.64822 2.62806 2.04568 2.63099 2.04529 2.64058 2.04288 2.63603 2.04853 2.63238 2.04811 2.04781 1.71760 2.03833 2.12166 2.07954 1.97810 1.91044 1.90370 1.91369 1.89875 1.85506 1.97833 1.91315 1.90290 1.90913 1.90666 1.84920 1.96159 1.90188 1.91484 1.90639 1.91672 1.85953 1.98242 1.90696 1.90871 1.90587 1.90809 1.84688 2.00590 1.91896 1.91091 1.90264 1.86385 1.85497 1.97343 1.90486 1.90551 1.91198 1.91301 1.85103 2.00270 1.86536 1.80690 1.94307 1.94605 1.89155 1.94731 1.93817 1.93803 1.88019 1.88051 1.87668 1.88608 2.23212 2.16498 2.12856 2.07163 2.08264 2.09281 2.03092 2.15938 2.08229 2.12064 2.07978 2.09993 2.07810 2.10515 2.09963 2.09647 2.08701 2.02140 2.12228 2.13928 2.09850 2.08894 2.09575 2.09827 2.08750 2.09742 2.09022 2.09745 2.09551 2.03429 2.08142 2.16737 1.25168 -0.91155 -2.90684 -3.08360 0.05645 2.94393 -0.19619 -1.20723 1.96331 0.01046 0.02698 -3.12771 3.12176 -0.03512 -3.10695 1.03779 -0.97918 1.03406 -1.10438 -3.12136 -0.98888 -3.12732 1.13889 3.06393 0.94833 -1.08141 -1.07888 3.08871 1.05897 0.94308 -1.17252 3.08093 3.10427 0.97177 -1.04225 -1.03825 3.11243 1.09842 0.97860 -1.15391 3.11527 3.12740 -1.00155 1.03022 -1.04277 1.11147 -3.13994 0.99060 -3.13834 -1.10657 -3.13874 -1.00606 1.00998 -1.00563 1.12705 -3.14010 1.00744 3.14012 -1.12703 1.07983 -3.08199 -0.96715 -1.08307 1.03829 -3.13006 -3.08041 -0.95905 1.15579 3.14038 1.04254 -1.04466 1.01169 -1.08615 3.10983 -1.01253 -3.11037 1.08561 3.12946 0.00197 -0.04126 3.11444 3.13172 -0.03216 0.01830 3.13760 -0.66498 2.44320 2.46297 -0.71204 3.11651 -0.02279 0.00755 -3.13176 -3.10832 0.01956 -0.00010 3.12778 -0.00908 3.13336 3.13019 -0.01055 -0.00587 3.13303 -3.13382 0.00508 -3.13750 0.01977 0.02662 -3.09929 0.00308 -3.14110 -3.13937 -0.00036 0.00439 -3.13463 -3.13449 0.00968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000676 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.277533e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 15 15 16 15 6 17 25 8 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 38 39 40 41 42 17 21 18 19 20 22 43 23 44 25 45 24 46 24 47 48 1.7484 1.8452 1.7669 1.3813 1.3855 1.1967 1.3293 1.3383 1.319 1.5307 1.5309 1.0976 1.0963 1.5311 1.0976 1.0975 1.53 1.095 1.098 1.5319 1.0983 1.0977 1.5291 1.0929 1.0976 1.5312 1.0972 1.0968 1.0903 1.0932 1.0935 1.0948 1.0947 1.4118 1.3721 1.482 1.4012 1.4014 1.3907 1.0825 1.3923 1.0823 1.3973 1.081 1.3949 1.084 1.393 1.0838 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 15 6 5 8 8 8 9 9 26 7 7 7 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 2 2 2 11 11 38 12 12 12 40 40 41 2 2 3 3 3 17 5 5 16 17 17 19 18 18 22 18 18 23 16 16 25 19 19 24 20 20 24 22 22 23 1 1 6 2 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 15 16 17 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 11 38 39 38 39 39 40 41 42 41 42 42 3 4 4 17 21 21 16 18 18 19 20 20 22 43 43 23 44 44 25 45 45 24 46 46 24 47 47 23 48 48 6 21 21 98.4119 116.7877 121.5618 119.149 113.3368 109.4605 109.0736 109.6464 108.7903 106.2871 113.3501 109.6153 109.0278 109.385 109.2437 105.9512 112.3901 108.9699 109.7124 109.2282 109.8202 106.5434 113.5846 109.2609 109.3609 109.1985 109.3257 105.8183 114.9299 109.9484 109.4877 109.0129 106.791 106.2819 113.069 109.1403 109.1775 109.5487 109.6071 106.056 114.7467 106.8779 103.5268 111.3296 111.5005 108.3775 111.5726 111.049 111.0409 107.7267 107.7449 107.5257 108.0644 127.8912 124.0443 121.9579 118.6954 119.3262 119.9092 116.3634 123.7228 119.3077 121.5023 119.1627 120.3172 119.0667 120.616 120.2997 120.1187 119.577 115.818 121.5973 122.5717 120.235 119.6874 120.0776 120.2218 119.6046 120.1734 119.7611 120.1751 120.0636 116.5565 119.2568 124.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 15 15 15 13 13 16 16 15 15 17 6 6 5 5 9 9 9 26 26 26 27 27 27 8 8 8 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 10 10 10 36 36 36 37 37 37 3 3 21 21 3 3 17 17 5 5 16 16 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 16 16 45 45 19 19 46 46 20 20 47 2 2 2 2 2 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 15 15 15 15 16 16 6 17 17 25 25 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 11 38 39 3 4 2 4 17 21 25 16 18 1 21 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 2 38 39 2 38 39 2 38 39 40 41 42 40 41 42 40 41 42 5 18 5 18 25 45 25 45 19 20 19 20 22 43 22 43 23 44 23 44 24 46 24 46 24 47 24 47 1 6 1 6 23 48 23 48 22 48 22 71.7167 -52.2279 -166.5495 -176.6816 3.2306 168.6701 -11.2463 -69.1598 112.4996 0.6003 1.5465 -179.2011 178.8617 -2.014 -178.0219 59.4543 -56.1096 59.2401 -63.2837 -178.8477 -56.6658 -179.1896 65.2464 175.5493 54.3345 -61.9609 -61.8156 176.9696 60.6743 54.0343 -67.1806 176.5241 177.8617 55.6779 -59.7163 -59.4869 178.3292 62.9351 56.0701 -66.1138 178.4921 179.1844 -57.3873 59.0248 -59.7488 63.6795 -179.9084 56.7554 -179.8162 -63.4042 -179.8336 -57.6396 57.8706 -57.6151 64.5789 -179.911 57.725 179.919 -64.5709 61.8635 -176.5903 -55.4196 -62.0615 59.4847 -179.3446 -176.5004 -54.9542 66.2165 179.9327 59.7354 -59.8524 57.9675 -62.2298 178.1823 -58.0119 -178.2091 62.203 179.3041 0.1095 -2.3655 178.4399 179.4346 -1.8432 1.0494 179.7717 -38.1054 139.9794 141.1154 -40.7998 178.562 -1.3069 0.432 -179.4369 -178.0922 1.122 -0.0048 179.2095 -0.5204 179.5288 179.3464 -0.6044 -0.3362 179.5088 -179.5547 0.2903 -179.7645 1.1334 1.527 -177.5752 0.177 -179.972 -179.8725 -0.0214 0.2508 -179.6004 -179.5933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 729 A 704 A 704 1115 729 100 100 2462.6916621123 48 48 48 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 -0.0563978733 0.000000 7.516942 0.000000 5.091962 2.557998 0.000000 5.941623 2.674111 2.278326 0.000000 3.869996 5.883262 3.655771 4.176511 0.000000 2.618904 6.548094 4.125272 4.763563 1.329344 0.000000 10.609484 4.749244 6.136015 5.174711 7.474575 8.652218 0.000000 11.525076 5.658318 6.990193 6.407938 8.221665 9.464012 1.530665 0.000000 9.896350 3.349878 5.116899 4.310018 7.143667 8.209558 1.530866 2.557922 0.000000 12.377725 7.053163 8.153976 7.452990 8.850360 10.141752 2.558334 1.531124 3.928185 0.000000 9.087232 2.846918 4.556907 3.209761 6.662500 7.592337 2.543417 3.916595 1.530040 5.099262 0.000000 13.387509 8.102936 9.158917 8.725666 9.794471 11.106995 3.931349 2.562797 5.119722 1.531893 6.437695 0.000000 8.620832 1.845183 3.989890 2.909303 6.788426 7.526127 3.931412 5.135506 2.579032 6.458542 1.529082 7.695203 0.000000 14.349936 9.478744 10.389095 9.849493 10.631880 11.958264 5.113256 3.929271 6.448762 2.555257 7.652051 1.531163 9.000025 0.000000 5.982356 1.766855 1.381306 1.196662 4.307178 4.906442 5.203554 6.258853 4.129906 7.447635 3.314900 8.594705 2.735018 9.827547 0.000000 3.967286 3.866023 1.385470 2.695615 2.380888 2.739805 6.806285 7.662125 6.017391 8.652714 5.416519 9.659705 5.078448 10.764234 2.356383 0.000000 4.419372 4.575232 2.446083 3.148505 1.338343 2.328253 6.444175 7.210664 5.959022 8.000927 5.513466 8.971130 5.564816 9.944840 3.081527 1.411802 0.000000 5.894843 4.373420 2.968433 3.312065 2.397690 3.647208 5.222154 5.861228 4.945645 6.575726 4.780132 7.509534 5.167226 8.467789 3.220858 2.551975 1.481976 0.000000 6.634335 5.313616 4.211806 3.915430 2.873103 4.173248 5.020685 5.673089 5.135304 6.091239 4.981625 7.081189 5.706107 7.840474 4.167881 3.717244 2.488506 1.401228 0.000000 6.784526 3.839601 2.974317 3.730579 3.598341 4.757754 4.691750 5.092310 4.287087 5.974545 4.482008 6.764088 4.824259 7.872702 3.246662 3.109751 2.516050 1.401376 2.416823 0.000000 2.719821 4.834641 2.372283 3.564994 2.751831 2.400664 8.121175 9.021126 7.284907 10.011737 6.559164 11.029301 6.053089 12.119073 3.349161 1.372099 2.402787 3.787684 4.835124 4.432441 0.000000 8.013382 5.730839 5.151675 4.742199 4.223470 5.538057 4.245057 4.669398 4.718508 4.868924 4.899685 5.797804 5.907713 6.477107 4.938646 4.910036 3.770206 2.421747 1.390706 2.786230 6.120709 0.000000 8.138792 4.409873 4.207730 4.598125 4.745342 5.989850 3.858192 3.949672 3.788455 4.725060 4.400895 5.407412 5.071960 6.515675 4.199028 4.471640 3.789676 2.423011 2.786695 1.392263 5.810913 2.411506 0.000000 8.683159 5.337661 5.154512 5.043814 5.000627 6.320474 3.586610 3.674726 4.033681 4.037154 4.616267 4.809567 5.614533 5.692170 4.956350 5.219571 4.281945 2.800468 2.415285 2.414797 6.535641 1.394930 1.392998 0.000000 1.748395 6.108803 3.621763 4.506990 2.283634 1.318991 8.919395 9.797495 8.259789 10.638657 7.542076 11.639177 7.211284 12.609845 4.517295 2.346317 2.672366 4.150648 4.949583 5.061196 1.397334 6.316892 6.405583 6.944542 0.000000 11.293896 5.383687 6.911239 5.669533 8.239173 9.382764 1.097552 2.160314 2.162865 2.797301 2.802179 4.235691 4.226623 5.251471 5.847493 7.580586 7.249407 6.090154 5.776479 5.690598 8.849818 5.008114 4.915955 4.525962 9.640308 0.000000 9.948868 4.859085 5.803783 4.757977 6.658715 7.865689 1.096286 2.154412 2.150942 2.770868 2.727446 4.193664 4.177945 5.204727 4.931468 6.271175 5.738104 4.476535 4.075774 4.167179 7.582078 3.261270 3.381018 2.837266 8.248652 1.755379 0.000000 12.257642 5.887759 7.521184 6.992994 9.101238 10.310559 2.162294 1.097554 2.800946 2.159751 4.241084 2.803328 5.295512 4.226962 6.756070 8.333537 8.018514 6.725913 6.662720 5.850097 9.676372 5.723123 4.759483 4.677210 10.549547 2.511375 3.062714 0.000000 11.012071 5.379349 6.491690 6.253843 7.688573 8.938915 2.154750 1.097536 2.765955 2.157925 4.168629 2.774817 5.227172 4.205644 5.953876 7.141566 6.668094 5.297188 5.253666 4.366225 8.510345 4.283552 3.138595 3.076782 9.277098 3.061971 2.509506 1.752514 0.000000 9.350314 2.923416 4.474790 4.148145 6.571064 7.649373 2.152279 2.750690 1.094967 4.178628 2.154868 5.185863 2.823865 6.579167 3.723138 5.397918 5.341586 4.306940 4.704339 3.431559 6.701110 4.358204 2.951087 3.506962 7.691121 3.060579 2.516562 3.076908 2.504784 0.000000 10.717552 3.683422 5.798094 5.096502 8.132016 9.159090 2.164059 2.822389 1.098022 4.251469 2.164708 5.295294 2.811727 6.682574 4.813956 6.832721 6.904542 5.944160 6.212141 5.173683 8.058982 5.775036 4.650416 4.988443 9.119632 2.498862 3.060945 2.619777 3.132812 1.757638 0.000000 11.800436 7.109343 7.891138 7.146880 8.161529 9.466636 2.767179 2.158718 4.191477 1.098305 5.169444 2.158590 6.588082 2.776749 7.240332 8.223297 7.431517 5.991015 5.329704 5.566470 9.563487 4.035602 4.344676 3.391571 10.067890 3.094378 2.526486 3.064348 2.522777 4.365328 4.755482 0.000000 12.992390 7.517439 8.774436 7.830263 9.524151 10.792348 2.799642 2.159515 4.233668 1.097652 5.257175 2.159738 6.666842 2.779328 7.934965 9.296051 8.682518 7.301657 6.744058 6.802195 10.634325 5.558853 5.632601 4.899264 11.272234 2.590261 3.108463 2.504624 3.063410 4.727658 4.447603 1.751671 0.000000 8.323797 3.052154 4.113160 2.544379 5.737132 6.691983 2.769789 4.178789 2.162478 5.187066 1.092853 6.570135 2.149703 7.683557 2.905582 4.739622 4.673875 3.946945 4.024793 3.911157 5.895391 4.063936 3.960342 4.035551 6.750134 3.133083 2.499875 4.743775 4.332533 2.511137 3.069395 5.023470 5.414440 0.000000 9.826900 3.779482 5.516195 3.894094 7.466918 8.368410 2.777357 4.226969 2.160165 5.247136 1.097623 6.658834 2.124279 7.774446 4.204988 6.317737 6.394492 5.681993 5.708364 5.497881 7.394654 5.551300 5.343927 5.369391 8.333499 2.586737 3.043830 4.462819 4.723357 3.061445 2.515325 5.366037 5.173622 1.752632 0.000000 12.925648 7.897891 8.766723 8.592900 9.328022 10.639482 4.202449 2.785259 5.216724 2.157005 6.579763 1.097176 7.743670 2.161598 8.357368 9.231961 8.519248 7.056590 6.725967 6.218093 10.594794 5.468336 4.830592 4.349756 11.182123 4.749027 4.369701 3.124852 2.545965 5.049853 5.462167 2.510443 3.062525 6.650986 6.970596 0.000000 14.024905 8.269694 9.572139 9.171780 10.543298 11.836993 4.225909 2.787465 5.252941 2.157193 6.651319 1.096785 7.813279 2.162055 8.968506 10.201746 9.632418 8.200949 7.896175 7.347259 11.573204 6.674079 6.017420 5.607266 12.280229 4.438840 4.732135 2.579528 3.084182 5.368458 5.198403 3.061945 2.512274 6.953466 6.825857 1.752821 0.000000 8.286680 2.400342 4.110415 2.652331 6.793921 7.393263 4.717567 6.041470 3.518208 7.273981 2.177073 8.587104 1.090300 9.826794 2.786919 5.076929 5.664551 5.489683 5.985874 5.395289 5.876061 6.352494 5.809387 6.273801 7.000421 4.879316 4.831719 6.252804 6.188051 3.829182 3.796518 7.322370 7.406281 2.497897 2.437197 8.675858 8.749341 0.000000 9.518885 2.354454 4.797516 3.960879 7.803594 8.528609 4.249852 5.302126 2.826074 6.693785 2.181405 7.844911 1.093212 9.203362 3.655800 5.992476 6.547374 6.118917 6.690769 5.615383 6.931161 6.789462 5.743842 6.344218 8.152052 4.446961 4.738201 5.233688 5.451883 3.149222 2.615909 6.991738 6.843613 3.070621 2.514956 7.937372 7.809580 1.770717 0.000000 15.109549 10.246911 11.142547 10.752015 11.381640 12.710212 6.043595 4.740700 7.295249 3.507888 8.574091 2.184345 9.866836 1.093478 10.656338 11.526970 10.703309 9.221641 8.649146 8.547766 12.882593 7.286304 7.164732 6.426680 13.370227 6.233056 6.181532 4.913104 4.883237 7.343287 7.461859 3.782261 3.785292 8.637852 8.741357 2.505853 2.506830 10.737644 10.023789 0.000000 13.884700 9.554437 10.215891 9.657634 10.094432 11.420044 5.260592 4.247941 6.649286 2.820022 7.738652 2.178784 9.131263 1.094770 9.706557 10.453349 9.522890 8.052254 7.296216 7.595351 11.782456 5.908146 6.271961 5.283497 12.162051 5.457095 5.120285 4.782842 4.432945 6.732790 7.048670 2.594330 3.136539 7.614480 7.896542 2.525759 3.078439 9.901991 9.458819 1.767257 0.000000 14.921637 9.867110 10.920744 10.180808 11.235793 12.551998 5.280330 4.250058 6.678785 2.820751 7.800958 2.178596 9.191721 1.094653 10.242194 11.325970 10.538398 9.079763 8.395549 8.551752 12.676670 7.047356 7.233040 6.366895 13.186831 5.188246 5.435988 4.443742 4.765407 6.977480 6.845569 3.135346 2.598278 7.882938 7.769071 3.078068 2.526081 9.967872 9.351927 1.767368 1.765938 0.000000 6.279820 5.986678 4.679130 4.155668 2.614731 3.787182 5.788341 6.550833 5.941813 6.866789 5.585422 7.910163 6.281414 8.555156 4.631243 3.942759 2.675178 2.146901 1.082530 3.394219 4.841981 2.153918 3.869161 3.399822 4.707871 6.423285 4.785646 7.558724 6.225339 5.619746 7.032525 6.033820 7.427260 4.544440 6.200153 7.617482 8.764783 6.393934 7.320615 9.394374 7.934282 9.049948 0.000000 6.577328 3.458795 2.494531 3.856263 3.909368 4.875388 5.269374 5.630256 4.592207 6.670910 4.777281 7.387684 4.798950 8.593787 3.070090 2.883195 2.738582 2.158117 3.401055 1.082325 4.122647 3.868498 2.144153 3.391952 4.933209 6.279929 4.917875 6.241459 4.846785 3.629591 5.331661 6.391268 7.510205 4.368222 5.854050 6.794394 7.858418 5.389012 5.490646 9.213571 8.404566 9.292797 4.291745 0.000000 2.899803 4.831015 2.620572 3.880083 3.832444 3.377451 8.624277 9.558015 7.637513 10.648991 6.844534 11.679151 6.106203 12.838195 3.550843 2.146079 3.398001 4.690722 5.793638 5.162867 1.081045 7.034504 6.528979 7.353949 2.178912 9.320160 8.188952 10.123862 9.068172 7.075623 8.306527 10.282179 11.243940 6.307624 7.655070 11.262068 12.149168 5.851820 6.884788 13.601189 12.567079 13.374481 5.842923 4.698152 0.000000 8.686266 6.637159 6.131541 5.475490 4.891023 6.162129 4.544245 4.939031 5.287064 4.821288 5.449308 5.754050 6.601678 6.195501 5.826084 5.822307 4.632816 3.401617 2.145344 3.870257 6.968668 1.084035 3.395034 2.153291 7.044936 5.139672 3.492967 6.031505 4.719571 5.097717 6.331569 3.843153 5.396058 4.599357 5.933190 5.542339 6.714772 6.991171 7.477925 7.039332 5.501400 6.689665 2.478946 4.952533 7.907449 0.000000 8.888864 4.500169 4.677177 5.255960 5.676560 6.870510 3.890803 3.662083 3.733203 4.565880 4.638114 5.037020 5.227089 6.271014 4.684385 5.154553 4.659301 3.402039 3.870479 2.145677 6.478052 3.395766 1.083813 2.152383 7.183787 4.987525 3.697849 4.297460 2.681030 2.779867 4.392892 4.407842 5.537566 4.442694 5.592356 4.365374 5.505730 6.099176 5.716433 6.816669 6.179947 7.038439 4.952913 2.461912 7.092967 4.293530 0.000000 9.764197 6.024476 6.134792 5.935040 6.055924 7.380823 3.387028 3.102225 4.157056 3.172693 4.988876 3.802566 6.128607 4.625448 5.851839 6.282414 5.365569 3.884116 3.397293 3.396377 7.608911 2.154008 2.151087 1.083653 8.027027 4.270290 2.756679 4.125452 2.542903 3.750408 5.001492 2.502574 4.104486 4.554106 5.626893 3.343289 4.666466 6.862726 6.745411 5.346446 4.223195 5.340246 4.296456 4.285063 8.407856 2.482911 2.480629 0.000000 C19H23ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7188,-.8246,.1717;-.2869,2.9313,-.8425;-2.1748,1.2064,-.9033;-1.3969,1.6093,1.1998;-3.0739,-2.1155,.3301;-4.3959,-2.0085,.4193;3.7206,.9668,.7811;4.7346,.3997,-.2155;2.7683,1.992,.1603;5.6559,-.6609,.3932;1.6967,2.4633,1.1454;6.6384,-1.2694,-.6124;.7243,3.5048,.5904;7.5509,-2.3311,.0077;-1.3558,1.8222,.023;-2.9188,.1257,-.4582;-2.3171,-1.1026,-.1085;-.8582,-1.3536,-.1788;-.2438,-2.1136,.8253;-.0846,-.8815,-1.2478;-4.2836,.2491,-.3894;1.1184,-2.3872,.7644;1.277,-1.1656,-1.3087;1.8825,-1.9158,-.3033;-4.9751,-.8807,.0556;4.2535,1.4221,1.6257;3.1295,.1432,1.1985;5.3414,1.2157,-.6284;4.195,-.0353,-1.0666;2.2832,1.544,-.7132;3.3406,2.8538,-.2077;5.0459,-1.4619,.8322;6.2165,-.2203,1.2277;1.1278,1.6068,1.5155;2.1785,2.9148,2.0222;6.0749,-1.7102,-1.4442;7.2484,-.4695,-1.0493;.0254,3.8426,1.3561;1.253,4.3773,.1974;8.2405,-2.7495,-.7306;6.9662,-3.1579,.4237;8.1493,-1.9086,.8211;-.8446,-2.4853,1.6455;-.5458,-.3039,-2.0384;-4.7824,1.1735,-.6451;1.5847,-2.9697,1.5507;1.8629,-.8016,-2.1447;2.9437,-2.1299,-.35; 0.3526549 0.0886162 0.0749027 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= 704 RedAO= T EigKep= 1.79D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.11D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57233410783 -1856.57233411 1 1.850641629105e+03 -9.287114686478e+03 3.117265459026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.08% of shell-pairs survive, threshold= 0.20 IRatSp=73. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.01D-14 1.00D-09 XBig12= 3.81D+02 1.00D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.01D-14 1.00D-09 XBig12= 7.78D+01 1.87D+00. 144 vectors produced by pass 2 Test12= 6.01D-14 1.00D-09 XBig12= 8.29D-01 1.01D-01. 144 vectors produced by pass 3 Test12= 6.01D-14 1.00D-09 XBig12= 8.08D-03 1.14D-02. 144 vectors produced by pass 4 Test12= 6.01D-14 1.00D-09 XBig12= 2.75D-05 4.73D-04. 126 vectors produced by pass 5 Test12= 6.01D-14 1.00D-09 XBig12= 5.61D-08 1.61D-05. 44 vectors produced by pass 6 Test12= 6.01D-14 1.00D-09 XBig12= 8.42D-11 7.04D-07. 3 vectors produced by pass 7 Test12= 6.01D-14 1.00D-09 XBig12= 1.04D-13 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 893 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.242 -2.779 250.655 -5.790 -17.954 205.067 509.555 3.227 383.380 -15.260 -55.981 374.522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73429.800S 2023-04-27T08:54:24.000 -101.57043 -88.88427 -19.21290 -19.14983 -14.36972 -14.36831 -10.35238 -10.29121 -10.28924 -10.25061 -10.23029 -10.22260 -10.20584 -10.19369 -10.19148 -10.19051 -10.19002 -10.18911 -10.18186 -10.17224 -10.17018 -10.16963 -10.16908 -10.16886 -10.16212 -9.48503 -7.97081 -7.24978 -7.23992 -7.23925 -5.93456 -5.93035 -5.92523 -1.15446 -1.07281 -1.04991 -0.90958 -0.88183 -0.85926 -0.83935 -0.82461 -0.81503 -0.78884 -0.76874 -0.76413 -0.75627 -0.72120 -0.69670 -0.68666 -0.65389 -0.63143 -0.62131 -0.61127 -0.59996 -0.58862 -0.58385 -0.56887 -0.54821 -0.52625 -0.51586 -0.50717 -0.49507 -0.48563 -0.48047 -0.47960 -0.47250 -0.46354 -0.45840 -0.45534 -0.44633 -0.44289 -0.43867 -0.43526 -0.43318 -0.41808 -0.40804 -0.39562 -0.39250 -0.37890 -0.37639 -0.37413 -0.37201 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1.75028 1.75938 1.76427 1.76833 1.77577 1.78129 1.79147 1.79402 1.80055 1.80588 1.80790 1.81450 1.82781 1.83370 1.84777 1.85212 1.85332 1.86525 1.87290 1.88596 1.89445 1.90436 1.91990 1.92223 1.92567 1.94064 1.94723 1.95914 1.96766 1.97286 1.97460 1.98316 1.98867 1.99417 2.00844 2.02403 2.03408 2.04173 2.05722 2.06215 2.06405 2.07399 2.07903 2.08839 2.09891 2.10567 2.12303 2.13403 2.14828 2.15182 2.15905 2.18039 2.19876 2.21809 2.22573 2.22974 2.24327 2.25193 2.26585 2.27517 2.27931 2.28797 2.30442 2.32156 2.33216 2.34102 2.35109 2.35819 2.37224 2.37586 2.39738 2.41797 2.42073 2.42532 2.43012 2.43114 2.44881 2.45628 2.46682 2.47589 2.47860 2.49418 2.50442 2.51919 2.52902 2.53552 2.55119 2.55888 2.56473 2.57419 2.57969 2.59511 2.60360 2.60741 2.62754 2.63646 2.63987 2.64171 2.64566 2.65526 2.66538 2.67054 2.67701 2.67985 2.68789 2.71116 2.71383 2.71518 2.71920 2.72403 2.73343 2.74082 2.74341 2.74514 2.76104 2.76601 2.77860 2.78614 2.79728 2.80174 2.81374 2.81733 2.81999 2.82877 2.83758 2.84493 2.86365 2.87121 2.87779 2.88829 2.89741 2.91106 2.92008 2.92704 2.93669 2.93986 2.94654 2.95259 2.95759 2.96469 2.97871 3.00021 3.00527 3.02217 3.02907 3.03368 3.04418 3.06500 3.08622 3.09543 3.12586 3.15076 3.16705 3.18178 3.18860 3.20070 3.21431 3.24966 3.26111 3.28116 3.29667 3.34668 3.35931 3.38123 3.41299 3.43525 3.44447 3.50958 3.51714 3.52200 3.56439 3.58249 3.59342 3.64343 3.68937 3.72732 3.76593 3.77082 3.78610 3.80773 3.80930 3.82271 3.82453 3.84651 3.85360 3.87848 3.87951 3.98156 4.01480 4.02610 4.02879 4.03869 4.05231 4.06456 4.07119 4.11079 4.14587 4.17095 4.18148 4.18478 4.26798 4.34594 4.39362 4.42734 4.56556 4.58927 4.83982 5.10360 5.13855 5.21240 5.33595 5.55546 5.63726 5.89792 7.97839 9.77461 17.36001 17.47854 17.51437 23.56535 23.70517 23.78207 23.83437 23.87199 23.88014 23.88945 23.89243 23.90506 23.92133 23.92622 23.92781 23.96117 23.97003 24.00380 24.06831 24.09282 24.09448 24.18557 25.81143 26.04826 26.56352 35.53499 35.60626 49.91928 49.97087 189.15731 215.76563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H 0.564224 0.378315 -0.023928 -0.094517 0.001896 0.128721 0.016583 -0.271953 -0.041256 -0.388024 -0.418749 -0.201174 -0.527526 -0.630124 -0.392164 0.020718 -0.798806 1.016693 -0.153568 -0.600312 0.358420 -0.463788 -0.372585 -0.005814 -0.410365 0.134872 0.138102 0.134601 0.129230 0.128927 0.132284 0.131637 0.136669 0.172967 0.147156 0.128706 0.134896 0.212211 0.192110 0.139091 0.130656 0.133338 0.143346 0.140082 0.160153 0.130250 0.128637 0.149163 -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 Cl S O O N N C C C C C C C C C C C C C C C C C C C 0.564224 0.378315 -0.023928 -0.094517 0.001896 0.128721 0.289557 -0.008122 0.219955 -0.119718 -0.098626 0.062428 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2759 23.4625 38.5516 49.0678 53.3325 60.0758 64.5751 74.5475 84.5103 97.1166 114.9485 119.5328 133.1608 154.8706 172.0879 176.3665 181.2619 203.5061 225.1400 231.9719 253.2822 268.1491 277.1748 293.9545 308.0081 333.4753 383.9700 399.9252 414.5089 456.0304 470.0085 481.2385 487.9312 514.4899 534.8194 561.7024 597.2996 629.6810 634.8608 646.4983 657.0911 693.7525 710.9852 742.1413 746.2058 749.8163 758.5268 780.2464 794.9524 823.4874 849.7243 859.5076 861.6984 903.5553 922.0735 934.3981 937.7221 947.7303 978.7572 993.2260 1011.2678 1015.0909 1016.1304 1023.8568 1033.1150 1049.2599 1059.3307 1060.3617 1064.7033 1071.6465 1075.6778 1108.0250 1115.2520 1134.1340 1138.1957 1154.1583 1194.1792 1211.1669 1211.9146 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Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridate CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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9.764197 6.024476 6.134792 5.935040 6.055924 7.380823 3.387028 3.102225 4.157056 3.172693 4.988876 3.802566 6.128607 4.625448 5.851839 6.282414 5.365569 3.884116 3.397293 3.396377 7.608911 2.154008 2.151087 1.083653 8.027027 4.270290 2.756679 4.125452 2.542903 3.750408 5.001492 2.502574 4.104486 4.554106 5.626893 3.343289 4.666466 6.862726 6.745411 5.346446 4.223195 5.340246 4.296456 4.285063 8.407856 2.482911 2.480629 0.000000 C19H23ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7188,-.8246,.1717;-.2869,2.9313,-.8425;-2.1748,1.2064,-.9033;-1.3969,1.6093,1.1998;-3.0739,-2.1155,.3301;-4.3959,-2.0085,.4193;3.7206,.9668,.7811;4.7346,.3997,-.2155;2.7683,1.992,.1603;5.6559,-.6609,.3932;1.6967,2.4633,1.1454;6.6384,-1.2694,-.6124;.7243,3.5048,.5904;7.5509,-2.3311,.0077;-1.3558,1.8222,.023;-2.9188,.1257,-.4582;-2.3171,-1.1026,-.1085;-.8582,-1.3536,-.1788;-.2438,-2.1136,.8253;-.0846,-.8815,-1.2478;-4.2836,.2491,-.3894;1.1184,-2.3872,.7644;1.277,-1.1656,-1.3087;1.8825,-1.9158,-.3033;-4.9751,-.8807,.0556;4.2535,1.4221,1.6257;3.1295,.1432,1.1985;5.3414,1.2157,-.6284;4.195,-.0353,-1.0666;2.2832,1.544,-.7132;3.3406,2.8538,-.2077;5.0459,-1.4619,.8322;6.2165,-.2203,1.2277;1.1278,1.6068,1.5155;2.1785,2.9148,2.0222;6.0749,-1.7102,-1.4442;7.2484,-.4695,-1.0493;.0254,3.8426,1.3561;1.253,4.3773,.1974;8.2405,-2.7495,-.7306;6.9662,-3.1579,.4237;8.1493,-1.9086,.8211;-.8446,-2.4853,1.6455;-.5458,-.3039,-2.0384;-4.7824,1.1735,-.6451;1.5847,-2.9697,1.5507;1.8629,-.8016,-2.1447;2.9437,-2.1299,-.35; 0.3526549 0.0886162 0.0749027 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= 704 RedAO= T EigKep= 1.79D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.11D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57233410785 -1856.57233411 1 1.850641629324e+03 -9.287114686124e+03 3.117265458453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.92567 1.94064 1.94723 1.95914 1.96766 1.97286 1.97460 1.98316 1.98867 1.99417 2.00844 2.02403 2.03408 2.04173 2.05722 2.06215 2.06405 2.07399 2.07903 2.08839 2.09891 2.10567 2.12303 2.13403 2.14828 2.15182 2.15905 2.18039 2.19876 2.21809 2.22573 2.22974 2.24327 2.25193 2.26585 2.27517 2.27931 2.28797 2.30442 2.32156 2.33216 2.34102 2.35109 2.35819 2.37224 2.37586 2.39738 2.41797 2.42073 2.42532 2.43012 2.43114 2.44881 2.45628 2.46682 2.47589 2.47860 2.49418 2.50442 2.51919 2.52902 2.53552 2.55119 2.55888 2.56473 2.57419 2.57969 2.59511 2.60360 2.60741 2.62754 2.63646 2.63987 2.64171 2.64566 2.65526 2.66538 2.67054 2.67701 2.67985 2.68789 2.71116 2.71383 2.71518 2.71920 2.72403 2.73343 2.74082 2.74341 2.74514 2.76104 2.76601 2.77860 2.78614 2.79728 2.80174 2.81374 2.81733 2.81999 2.82877 2.83758 2.84493 2.86365 2.87121 2.87779 2.88829 2.89741 2.91106 2.92008 2.92704 2.93669 2.93986 2.94654 2.95259 2.95759 2.96469 2.97871 3.00021 3.00527 3.02217 3.02907 3.03368 3.04418 3.06500 3.08622 3.09543 3.12586 3.15076 3.16705 3.18178 3.18860 3.20070 3.21431 3.24966 3.26111 3.28116 3.29667 3.34668 3.35931 3.38123 3.41299 3.43525 3.44447 3.50958 3.51714 3.52200 3.56439 3.58249 3.59342 3.64343 3.68937 3.72732 3.76593 3.77082 3.78610 3.80773 3.80930 3.82271 3.82453 3.84651 3.85360 3.87848 3.87951 3.98156 4.01480 4.02610 4.02879 4.03869 4.05231 4.06456 4.07119 4.11079 4.14587 4.17095 4.18148 4.18478 4.26798 4.34594 4.39362 4.42734 4.56556 4.58927 4.83982 5.10360 5.13855 5.21240 5.33595 5.55546 5.63726 5.89792 7.97839 9.77461 17.36001 17.47854 17.51437 23.56535 23.70517 23.78207 23.83437 23.87199 23.88014 23.88945 23.89243 23.90506 23.92133 23.92622 23.92781 23.96117 23.97003 24.00380 24.06831 24.09282 24.09448 24.18557 25.81143 26.04826 26.56352 35.53499 35.60626 49.91928 49.97087 189.15731 215.76563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H 0.564224 0.378314 -0.023928 -0.094518 0.001896 0.128721 0.016583 -0.271953 -0.041256 -0.388024 -0.418749 -0.201174 -0.527526 -0.630124 -0.392164 0.020718 -0.798806 1.016693 -0.153568 -0.600312 0.358420 -0.463788 -0.372585 -0.005814 -0.410365 0.134872 0.138102 0.134601 0.129230 0.128927 0.132284 0.131637 0.136669 0.172967 0.147156 0.128706 0.134896 0.212211 0.192110 0.139091 0.130656 0.133338 0.143346 0.140082 0.160152 0.130250 0.128637 0.149163 -0.00000 4.0738 3.7270 -1.0199 5.6148 -170.0735 -167.5222 -166.2466 -11.0443 5.9615 1.1016 -2.1261 0.4253 1.7009 -11.0443 5.9615 1.1016 25.6662 78.1147 0.2381 39.3711 76.5798 -23.0444 -6.2923 -1.6150 15.3388 -3.6625 -14967.7673 -3481.6599 -734.8333 -242.4388 72.0287 -33.0362 21.0388 -3.5970 -8.1410 -3185.3941 -2607.3196 -704.7314 49.5878 28.5136 12.3413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Wavefunction pyridate CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5723341 RMSD=7.396e-09 Dipole=1.6832605,-0.4749267,1.349437 Quadrupole=-1.9642722,4.4829945,-2.5187224,3.363574,-7.8460406,-1.3466776 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -5.964348806 -1.7502126344 -1.763720337 0 0.4768471015 -2.1198496672 2.093582736 0 -1.6808937575 -1.3444933625 0.9594175508 0 -0.1818699656 -2.2553018712 -0.4945850453 0 -2.8921239063 0.5997733224 -1.8896895897 0 -4.0446984716 -0.0105049571 -2.1471516562 0 4.2009920611 0.3277845065 0.451890799 0 4.6633974947 1.5803524723 1.2003496198 0 3.3724509877 -0.6247881254 1.3177284201 0 5.4511897763 2.5560504546 0.3218643091 0 2.8305948985 -1.813738986 0.5216070569 0 5.871987426 3.8353901529 1.0518744692 0 2.0093425746 -2.8140831713 1.3358239798 0 6.6552362497 4.8041485348 0.1616555177 0 -0.4805334094 -1.9376294592 0.6198132615 0 -2.4729395984 -0.8953590104 -0.0848371061 0 -2.1024731449 0.2092781088 -0.8821550151 0 -0.8531330402 0.9822806649 -0.6875581065 0 -0.1436273255 1.4328006672 -1.808750791 0 -0.3851617073 1.3075181974 0.5927070862 0 -3.6674374839 -1.5265770559 -0.3244103696 0 1.0150850502 2.1853890062 -1.6504446019 0 0.770484714 2.0687305412 0.7457862048 0 1.4746375463 2.5071906718 -0.3733048784 0 -4.4232912395 -1.0170993361 -1.3834942766 0 5.0746886765 -0.2026258651 0.0519667516 0 3.601117921 0.629308152 -0.414756431 0 5.2773329796 1.2889700804 2.0622106181 0 3.7863204575 2.093864236 1.6146271136 0 2.5346387584 -0.0712501104 1.7543278245 0 3.9806211968 -0.9853716883 2.157824004 0 4.8465657167 2.8229886391 -0.5553174111 0 6.3434075729 2.0522537922 -0.0718055557 0 2.2275395475 -1.4571068055 -0.3171214626 0 3.6673199847 -2.3727739588 0.083259919 0 4.9779906607 4.3371490202 1.442774539 0 6.4770686571 3.5685050989 1.9268530058 0 1.7037499125 -3.6651708201 0.7267124925 0 2.5719596189 -3.1892969424 2.1947708852 0 6.9419445126 5.7080828249 0.7060772781 0 6.0599007757 5.1112606758 -0.7042418915 0 7.570646161 4.3378706855 -0.2163335215 0 -0.5115896277 1.1884514591 -2.7970664228 0 -0.9281312517 0.9784575976 1.4692518421 0 -3.9856823116 -2.3777875146 0.2610975262 0 1.5601848985 2.5221749014 -2.5248437529 0 1.1178777435 2.3204591456 1.7410762003 0 2.3773872265 3.0940546311 -0.2510845848 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9643,-1.7502,-1.7637;.4768,-2.1199,2.0936;-1.6809,-1.3445,.9594;-.1819,-2.2553,-.4946;-2.8921,.5998,-1.8897;-4.0447,-.0105,-2.1472;4.201,.3278,.4519;4.6634,1.5804,1.2004;3.3725,-.6248,1.3177;5.4512,2.556,.3219;2.8306,-1.8137,.5216;5.872,3.8354,1.0519;2.0093,-2.8141,1.3358;6.6552,4.8041,.1617;-.4805,-1.9376,.6198;-2.4729,-.8954,-.0848;-2.1025,.2093,-.8822;-.8531,.9823,-.6876;-.1436,1.4328,-1.8088;-.3852,1.3075,.5927;-3.6674,-1.5266,-.3244;1.0151,2.1854,-1.6504;.7705,2.0687,.7458;1.4746,2.5072,-.3733;-4.4233,-1.0171,-1.3835;5.0747,-.2026,.052;3.6011,.6293,-.4148;5.2773,1.289,2.0622;3.7863,2.0939,1.6146;2.5346,-.0712,1.7543;3.9806,-.9854,2.1578;4.8466,2.823,-.5553;6.3434,2.0523,-.0718;2.2275,-1.4571,-.3171;3.6673,-2.3728,.0833;4.978,4.3371,1.4428;6.4771,3.5685,1.9269;1.7038,-3.6652,.7267;2.572,-3.1893,2.1948;6.9419,5.7081,.7061;6.0599,5.1113,-.7042;7.5706,4.3379,-.2163;-.5116,1.1885,-2.7971;-.9281,.9785,1.4693;-3.9857,-2.3778,.2611;1.5602,2.5222,-2.5248;1.1179,2.3205,1.7411;2.3774,3.0941,-.2511; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 pyridate CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 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 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 729 A 704 A 704 1115 729 100 100 2462.6916621123 48 48 48 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 -0.0563978733 0.000000 7.516942 0.000000 5.091962 2.557998 0.000000 5.941623 2.674111 2.278326 0.000000 3.869996 5.883262 3.655771 4.176511 0.000000 2.618904 6.548094 4.125272 4.763563 1.329344 0.000000 10.609484 4.749244 6.136015 5.174711 7.474575 8.652218 0.000000 11.525076 5.658318 6.990193 6.407938 8.221665 9.464012 1.530665 0.000000 9.896350 3.349878 5.116899 4.310018 7.143667 8.209558 1.530866 2.557922 0.000000 12.377725 7.053163 8.153976 7.452990 8.850360 10.141752 2.558334 1.531124 3.928185 0.000000 9.087232 2.846918 4.556907 3.209761 6.662500 7.592337 2.543417 3.916595 1.530040 5.099262 0.000000 13.387509 8.102936 9.158917 8.725666 9.794471 11.106995 3.931349 2.562797 5.119722 1.531893 6.437695 0.000000 8.620832 1.845183 3.989890 2.909303 6.788426 7.526127 3.931412 5.135506 2.579032 6.458542 1.529082 7.695203 0.000000 14.349936 9.478744 10.389095 9.849493 10.631880 11.958264 5.113256 3.929271 6.448762 2.555257 7.652051 1.531163 9.000025 0.000000 5.982356 1.766855 1.381306 1.196662 4.307178 4.906442 5.203554 6.258853 4.129906 7.447635 3.314900 8.594705 2.735018 9.827547 0.000000 3.967286 3.866023 1.385470 2.695615 2.380888 2.739805 6.806285 7.662125 6.017391 8.652714 5.416519 9.659705 5.078448 10.764234 2.356383 0.000000 4.419372 4.575232 2.446083 3.148505 1.338343 2.328253 6.444175 7.210664 5.959022 8.000927 5.513466 8.971130 5.564816 9.944840 3.081527 1.411802 0.000000 5.894843 4.373420 2.968433 3.312065 2.397690 3.647208 5.222154 5.861228 4.945645 6.575726 4.780132 7.509534 5.167226 8.467789 3.220858 2.551975 1.481976 0.000000 6.634335 5.313616 4.211806 3.915430 2.873103 4.173248 5.020685 5.673089 5.135304 6.091239 4.981625 7.081189 5.706107 7.840474 4.167881 3.717244 2.488506 1.401228 0.000000 6.784526 3.839601 2.974317 3.730579 3.598341 4.757754 4.691750 5.092310 4.287087 5.974545 4.482008 6.764088 4.824259 7.872702 3.246662 3.109751 2.516050 1.401376 2.416823 0.000000 2.719821 4.834641 2.372283 3.564994 2.751831 2.400664 8.121175 9.021126 7.284907 10.011737 6.559164 11.029301 6.053089 12.119073 3.349161 1.372099 2.402787 3.787684 4.835124 4.432441 0.000000 8.013382 5.730839 5.151675 4.742199 4.223470 5.538057 4.245057 4.669398 4.718508 4.868924 4.899685 5.797804 5.907713 6.477107 4.938646 4.910036 3.770206 2.421747 1.390706 2.786230 6.120709 0.000000 8.138792 4.409873 4.207730 4.598125 4.745342 5.989850 3.858192 3.949672 3.788455 4.725060 4.400895 5.407412 5.071960 6.515675 4.199028 4.471640 3.789676 2.423011 2.786695 1.392263 5.810913 2.411506 0.000000 8.683159 5.337661 5.154512 5.043814 5.000627 6.320474 3.586610 3.674726 4.033681 4.037154 4.616267 4.809567 5.614533 5.692170 4.956350 5.219571 4.281945 2.800468 2.415285 2.414797 6.535641 1.394930 1.392998 0.000000 1.748395 6.108803 3.621763 4.506990 2.283634 1.318991 8.919395 9.797495 8.259789 10.638657 7.542076 11.639177 7.211284 12.609845 4.517295 2.346317 2.672366 4.150648 4.949583 5.061196 1.397334 6.316892 6.405583 6.944542 0.000000 11.293896 5.383687 6.911239 5.669533 8.239173 9.382764 1.097552 2.160314 2.162865 2.797301 2.802179 4.235691 4.226623 5.251471 5.847493 7.580586 7.249407 6.090154 5.776479 5.690598 8.849818 5.008114 4.915955 4.525962 9.640308 0.000000 9.948868 4.859085 5.803783 4.757977 6.658715 7.865689 1.096286 2.154412 2.150942 2.770868 2.727446 4.193664 4.177945 5.204727 4.931468 6.271175 5.738104 4.476535 4.075774 4.167179 7.582078 3.261270 3.381018 2.837266 8.248652 1.755379 0.000000 12.257642 5.887759 7.521184 6.992994 9.101238 10.310559 2.162294 1.097554 2.800946 2.159751 4.241084 2.803328 5.295512 4.226962 6.756070 8.333537 8.018514 6.725913 6.662720 5.850097 9.676372 5.723123 4.759483 4.677210 10.549547 2.511375 3.062714 0.000000 11.012071 5.379349 6.491690 6.253843 7.688573 8.938915 2.154750 1.097536 2.765955 2.157925 4.168629 2.774817 5.227172 4.205644 5.953876 7.141566 6.668094 5.297188 5.253666 4.366225 8.510345 4.283552 3.138595 3.076782 9.277098 3.061971 2.509506 1.752514 0.000000 9.350314 2.923416 4.474790 4.148145 6.571064 7.649373 2.152279 2.750690 1.094967 4.178628 2.154868 5.185863 2.823865 6.579167 3.723138 5.397918 5.341586 4.306940 4.704339 3.431559 6.701110 4.358204 2.951087 3.506962 7.691121 3.060579 2.516562 3.076908 2.504784 0.000000 10.717552 3.683422 5.798094 5.096502 8.132016 9.159090 2.164059 2.822389 1.098022 4.251469 2.164708 5.295294 2.811727 6.682574 4.813956 6.832721 6.904542 5.944160 6.212141 5.173683 8.058982 5.775036 4.650416 4.988443 9.119632 2.498862 3.060945 2.619777 3.132812 1.757638 0.000000 11.800436 7.109343 7.891138 7.146880 8.161529 9.466636 2.767179 2.158718 4.191477 1.098305 5.169444 2.158590 6.588082 2.776749 7.240332 8.223297 7.431517 5.991015 5.329704 5.566470 9.563487 4.035602 4.344676 3.391571 10.067890 3.094378 2.526486 3.064348 2.522777 4.365328 4.755482 0.000000 12.992390 7.517439 8.774436 7.830263 9.524151 10.792348 2.799642 2.159515 4.233668 1.097652 5.257175 2.159738 6.666842 2.779328 7.934965 9.296051 8.682518 7.301657 6.744058 6.802195 10.634325 5.558853 5.632601 4.899264 11.272234 2.590261 3.108463 2.504624 3.063410 4.727658 4.447603 1.751671 0.000000 8.323797 3.052154 4.113160 2.544379 5.737132 6.691983 2.769789 4.178789 2.162478 5.187066 1.092853 6.570135 2.149703 7.683557 2.905582 4.739622 4.673875 3.946945 4.024793 3.911157 5.895391 4.063936 3.960342 4.035551 6.750134 3.133083 2.499875 4.743775 4.332533 2.511137 3.069395 5.023470 5.414440 0.000000 9.826900 3.779482 5.516195 3.894094 7.466918 8.368410 2.777357 4.226969 2.160165 5.247136 1.097623 6.658834 2.124279 7.774446 4.204988 6.317737 6.394492 5.681993 5.708364 5.497881 7.394654 5.551300 5.343927 5.369391 8.333499 2.586737 3.043830 4.462819 4.723357 3.061445 2.515325 5.366037 5.173622 1.752632 0.000000 12.925648 7.897891 8.766723 8.592900 9.328022 10.639482 4.202449 2.785259 5.216724 2.157005 6.579763 1.097176 7.743670 2.161598 8.357368 9.231961 8.519248 7.056590 6.725967 6.218093 10.594794 5.468336 4.830592 4.349756 11.182123 4.749027 4.369701 3.124852 2.545965 5.049853 5.462167 2.510443 3.062525 6.650986 6.970596 0.000000 14.024905 8.269694 9.572139 9.171780 10.543298 11.836993 4.225909 2.787465 5.252941 2.157193 6.651319 1.096785 7.813279 2.162055 8.968506 10.201746 9.632418 8.200949 7.896175 7.347259 11.573204 6.674079 6.017420 5.607266 12.280229 4.438840 4.732135 2.579528 3.084182 5.368458 5.198403 3.061945 2.512274 6.953466 6.825857 1.752821 0.000000 8.286680 2.400342 4.110415 2.652331 6.793921 7.393263 4.717567 6.041470 3.518208 7.273981 2.177073 8.587104 1.090300 9.826794 2.786919 5.076929 5.664551 5.489683 5.985874 5.395289 5.876061 6.352494 5.809387 6.273801 7.000421 4.879316 4.831719 6.252804 6.188051 3.829182 3.796518 7.322370 7.406281 2.497897 2.437197 8.675858 8.749341 0.000000 9.518885 2.354454 4.797516 3.960879 7.803594 8.528609 4.249852 5.302126 2.826074 6.693785 2.181405 7.844911 1.093212 9.203362 3.655800 5.992476 6.547374 6.118917 6.690769 5.615383 6.931161 6.789462 5.743842 6.344218 8.152052 4.446961 4.738201 5.233688 5.451883 3.149222 2.615909 6.991738 6.843613 3.070621 2.514956 7.937372 7.809580 1.770717 0.000000 15.109549 10.246911 11.142547 10.752015 11.381640 12.710212 6.043595 4.740700 7.295249 3.507888 8.574091 2.184345 9.866836 1.093478 10.656338 11.526970 10.703309 9.221641 8.649146 8.547766 12.882593 7.286304 7.164732 6.426680 13.370227 6.233056 6.181532 4.913104 4.883237 7.343287 7.461859 3.782261 3.785292 8.637852 8.741357 2.505853 2.506830 10.737644 10.023789 0.000000 13.884700 9.554437 10.215891 9.657634 10.094432 11.420044 5.260592 4.247941 6.649286 2.820022 7.738652 2.178784 9.131263 1.094770 9.706557 10.453349 9.522890 8.052254 7.296216 7.595351 11.782456 5.908146 6.271961 5.283497 12.162051 5.457095 5.120285 4.782842 4.432945 6.732790 7.048670 2.594330 3.136539 7.614480 7.896542 2.525759 3.078439 9.901991 9.458819 1.767257 0.000000 14.921637 9.867110 10.920744 10.180808 11.235793 12.551998 5.280330 4.250058 6.678785 2.820751 7.800958 2.178596 9.191721 1.094653 10.242194 11.325970 10.538398 9.079763 8.395549 8.551752 12.676670 7.047356 7.233040 6.366895 13.186831 5.188246 5.435988 4.443742 4.765407 6.977480 6.845569 3.135346 2.598278 7.882938 7.769071 3.078068 2.526081 9.967872 9.351927 1.767368 1.765938 0.000000 6.279820 5.986678 4.679130 4.155668 2.614731 3.787182 5.788341 6.550833 5.941813 6.866789 5.585422 7.910163 6.281414 8.555156 4.631243 3.942759 2.675178 2.146901 1.082530 3.394219 4.841981 2.153918 3.869161 3.399822 4.707871 6.423285 4.785646 7.558724 6.225339 5.619746 7.032525 6.033820 7.427260 4.544440 6.200153 7.617482 8.764783 6.393934 7.320615 9.394374 7.934282 9.049948 0.000000 6.577328 3.458795 2.494531 3.856263 3.909368 4.875388 5.269374 5.630256 4.592207 6.670910 4.777281 7.387684 4.798950 8.593787 3.070090 2.883195 2.738582 2.158117 3.401055 1.082325 4.122647 3.868498 2.144153 3.391952 4.933209 6.279929 4.917875 6.241459 4.846785 3.629591 5.331661 6.391268 7.510205 4.368222 5.854050 6.794394 7.858418 5.389012 5.490646 9.213571 8.404566 9.292797 4.291745 0.000000 2.899803 4.831015 2.620572 3.880083 3.832444 3.377451 8.624277 9.558015 7.637513 10.648991 6.844534 11.679151 6.106203 12.838195 3.550843 2.146079 3.398001 4.690722 5.793638 5.162867 1.081045 7.034504 6.528979 7.353949 2.178912 9.320160 8.188952 10.123862 9.068172 7.075623 8.306527 10.282179 11.243940 6.307624 7.655070 11.262068 12.149168 5.851820 6.884788 13.601189 12.567079 13.374481 5.842923 4.698152 0.000000 8.686266 6.637159 6.131541 5.475490 4.891023 6.162129 4.544245 4.939031 5.287064 4.821288 5.449308 5.754050 6.601678 6.195501 5.826084 5.822307 4.632816 3.401617 2.145344 3.870257 6.968668 1.084035 3.395034 2.153291 7.044936 5.139672 3.492967 6.031505 4.719571 5.097717 6.331569 3.843153 5.396058 4.599357 5.933190 5.542339 6.714772 6.991171 7.477925 7.039332 5.501400 6.689665 2.478946 4.952533 7.907449 0.000000 8.888864 4.500169 4.677177 5.255960 5.676560 6.870510 3.890803 3.662083 3.733203 4.565880 4.638114 5.037020 5.227089 6.271014 4.684385 5.154553 4.659301 3.402039 3.870479 2.145677 6.478052 3.395766 1.083813 2.152383 7.183787 4.987525 3.697849 4.297460 2.681030 2.779867 4.392892 4.407842 5.537566 4.442694 5.592356 4.365374 5.505730 6.099176 5.716433 6.816669 6.179947 7.038439 4.952913 2.461912 7.092967 4.293530 0.000000 9.764197 6.024476 6.134792 5.935040 6.055924 7.380823 3.387028 3.102225 4.157056 3.172693 4.988876 3.802566 6.128607 4.625448 5.851839 6.282414 5.365569 3.884116 3.397293 3.396377 7.608911 2.154008 2.151087 1.083653 8.027027 4.270290 2.756679 4.125452 2.542903 3.750408 5.001492 2.502574 4.104486 4.554106 5.626893 3.343289 4.666466 6.862726 6.745411 5.346446 4.223195 5.340246 4.296456 4.285063 8.407856 2.482911 2.480629 0.000000 C19H23ClN2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7188,-.8246,.1717;-.2869,2.9313,-.8425;-2.1748,1.2064,-.9033;-1.3969,1.6093,1.1998;-3.0739,-2.1155,.3301;-4.3959,-2.0085,.4193;3.7206,.9668,.7811;4.7346,.3997,-.2155;2.7683,1.992,.1603;5.6559,-.6609,.3932;1.6967,2.4633,1.1454;6.6384,-1.2694,-.6124;.7243,3.5048,.5904;7.5509,-2.3311,.0077;-1.3558,1.8222,.023;-2.9188,.1257,-.4582;-2.3171,-1.1026,-.1085;-.8582,-1.3536,-.1788;-.2438,-2.1136,.8253;-.0846,-.8815,-1.2478;-4.2836,.2491,-.3894;1.1184,-2.3872,.7644;1.277,-1.1656,-1.3087;1.8825,-1.9158,-.3033;-4.9751,-.8807,.0556;4.2535,1.4221,1.6257;3.1295,.1432,1.1985;5.3414,1.2157,-.6284;4.195,-.0353,-1.0666;2.2832,1.544,-.7132;3.3406,2.8538,-.2077;5.0459,-1.4619,.8322;6.2165,-.2203,1.2277;1.1278,1.6068,1.5155;2.1785,2.9148,2.0222;6.0749,-1.7102,-1.4442;7.2484,-.4695,-1.0493;.0254,3.8426,1.3561;1.253,4.3773,.1974;8.2405,-2.7495,-.7306;6.9662,-3.1579,.4237;8.1493,-1.9086,.8211;-.8446,-2.4853,1.6455;-.5458,-.3039,-2.0384;-4.7824,1.1735,-.6451;1.5847,-2.9697,1.5507;1.8629,-.8016,-2.1447;2.9437,-2.1299,-.35; 0.3526549 0.0886162 0.0749027 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= 704 RedAO= T EigKep= 1.79D-06 NBF= 704 NBsUse= 701 1.00D-06 EigRej= 9.11D-07 NBFU= 701 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= 707 707 707 707 707 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57233410785 -1856.57233410759 0.000000000258 -1856.57233411 2 1.850641629079e+03 -9.287114688275e+03 3.117265460849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323543994 LenY= 11323011824 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6868 336.29 0.0036 0.000 98 101 0.16981 99 101 0.68286 -1856.43684487 2 Singlet-A 4.0639 305.08 0.0005 0.000 98 102 0.15631 99 102 0.67749 3 Singlet-A 4.2918 288.89 0.0447 0.000 100 101 0.68281 100 102 0.11620 4 Singlet-A 4.5493 272.53 0.0072 0.000 98 101 0.65390 99 101 -0.16090 100 102 -0.13439 5 Singlet-A 4.6821 264.80 0.3373 0.000 97 101 0.11447 98 101 0.15524 100 101 -0.11253 100 102 0.65368 6 Singlet-A 4.7838 259.17 0.0233 0.000 97 101 0.14684 98 101 0.10324 98 102 0.61131 99 102 -0.13716 100 102 -0.11167 100 103 0.17242 100 104 0.14373 7 Singlet-A 4.8346 256.45 0.0222 0.000 97 101 0.67261 98 102 -0.16015 100 102 -0.10369 8 Singlet-A 5.0626 244.90 0.0147 0.000 97 102 0.68135 98 102 0.11674 9 Singlet-A 5.3383 232.26 0.0106 0.000 93 101 -0.10806 93 102 0.16347 95 102 0.11988 96 101 0.63089 96 102 0.16031 10 Singlet-A 5.4686 226.72 0.0221 0.000 98 102 -0.13681 98 105 0.12855 99 103 -0.11553 100 103 0.60485 100 104 -0.14410 PT32867.699S 2023-04-27T10:03:55.000 -101.57043 -88.88427 -19.21290 -19.14983 -14.36972 -14.36831 -10.35238 -10.29121 -10.28924 -10.25061 -10.23029 -10.22260 -10.20584 -10.19369 -10.19148 -10.19051 -10.19001 -10.18911 -10.18186 -10.17224 -10.17018 -10.16963 -10.16908 -10.16886 -10.16212 -9.48503 -7.97081 -7.24978 -7.23992 -7.23925 -5.93456 -5.93035 -5.92523 -1.15446 -1.07281 -1.04991 -0.90958 -0.88183 -0.85926 -0.83935 -0.82461 -0.81503 -0.78884 -0.76874 -0.76413 -0.75627 -0.72120 -0.69670 -0.68666 -0.65389 -0.63143 -0.62131 -0.61127 -0.59996 -0.58862 -0.58385 -0.56887 -0.54821 -0.52625 -0.51586 -0.50717 -0.49507 -0.48563 -0.48047 -0.47960 -0.47250 -0.46354 -0.45840 -0.45534 -0.44633 -0.44289 -0.43867 -0.43526 -0.43318 -0.41808 -0.40804 -0.39562 -0.39250 -0.37890 -0.37639 -0.37413 -0.37201 -0.36978 -0.36472 -0.36221 -0.34875 -0.34429 -0.34033 -0.33545 -0.33438 -0.33200 -0.33063 -0.32270 -0.31807 -0.31190 -0.30328 -0.27877 -0.27142 -0.26100 -0.25997 -0.07906 -0.06948 -0.03441 -0.02416 -0.01462 -0.01206 -0.00580 0.00069 0.00146 0.00357 0.00606 0.01230 0.01794 0.02189 0.02725 0.02961 0.03304 0.03874 0.03954 0.04564 0.04712 0.05108 0.05587 0.05786 0.06125 0.06355 0.06478 0.06981 0.07385 0.07464 0.07985 0.08199 0.08520 0.08741 0.08886 0.09220 0.09451 0.09948 0.10371 0.10436 0.10708 0.11017 0.11267 0.11554 0.11837 0.12030 0.12246 0.12342 0.12666 0.13173 0.13223 0.13557 0.13715 0.14313 0.14451 0.14696 0.15038 0.15139 0.15427 0.15864 0.16018 0.16342 0.16650 0.16788 0.16959 0.17136 0.17320 0.17496 0.17957 0.18431 0.18650 0.18730 0.19099 0.19166 0.19423 0.19549 0.19667 0.20042 0.20650 0.20788 0.20944 0.21200 0.21501 0.21540 0.21686 0.22045 0.22261 0.22441 0.22776 0.22947 0.23106 0.23248 0.23402 0.23746 0.24026 0.24222 0.24469 0.24574 0.24846 0.25056 0.25192 0.25498 0.25556 0.26065 0.26156 0.26188 0.26852 0.27270 0.27377 0.27734 0.28221 0.28366 0.28548 0.28892 0.29116 0.29631 0.29742 0.30249 0.30396 0.30751 0.30948 0.31266 0.31658 0.31908 0.32335 0.32638 0.33020 0.33448 0.33676 0.34011 0.34355 0.34528 0.35048 0.35561 0.35766 0.36052 0.36360 0.36761 0.37066 0.37278 0.37740 0.38582 0.38714 0.39098 0.39864 0.40661 0.41504 0.41842 0.42123 0.42599 0.43583 0.44465 0.44743 0.45051 0.46004 0.46330 0.46643 0.46773 0.47927 0.48702 0.49053 0.49339 0.50152 0.50393 0.50967 0.52602 0.53195 0.53760 0.54085 0.54586 0.54953 0.55606 0.55912 0.56499 0.56765 0.57346 0.57872 0.59001 0.59580 0.59670 0.60133 0.60368 0.61247 0.62130 0.62541 0.62648 0.63434 0.63810 0.64508 0.64731 0.64844 0.65222 0.65559 0.66013 0.66395 0.66794 0.67238 0.67584 0.68176 0.68797 0.69131 0.69261 0.69724 0.70260 0.70425 0.70489 0.71567 0.71940 0.72117 0.72611 0.73309 0.73871 0.73942 0.74342 0.74363 0.74911 0.75523 0.76411 0.76598 0.76840 0.77177 0.77499 0.78935 0.79467 0.79672 0.80385 0.80782 0.81411 0.82322 0.82491 0.83041 0.83616 0.84169 0.84254 0.84717 0.85731 0.86085 0.86614 0.86797 0.87456 0.88190 0.88568 0.88765 0.89721 0.90433 0.90839 0.91220 0.91648 0.92223 0.92745 0.93269 0.94305 0.94925 0.95507 0.96602 0.96795 0.97744 0.98287 0.98946 0.99094 0.99569 1.00725 1.01502 1.02473 1.03020 1.03607 1.03920 1.04108 1.05421 1.05557 1.06898 1.07283 1.07917 1.09444 1.10464 1.11024 1.11577 1.11830 1.12364 1.13055 1.14982 1.16150 1.16681 1.16882 1.18999 1.20675 1.21033 1.22617 1.23828 1.24392 1.24866 1.25664 1.26553 1.27489 1.29071 1.29726 1.30082 1.30670 1.32273 1.33029 1.34656 1.34829 1.35980 1.36649 1.38646 1.40842 1.42274 1.44796 1.45866 1.47085 1.47543 1.48885 1.49465 1.50013 1.50918 1.52291 1.52576 1.52963 1.53556 1.54141 1.55203 1.55378 1.56041 1.57122 1.57316 1.57737 1.58627 1.59090 1.59265 1.59966 1.60541 1.60650 1.61092 1.61242 1.61614 1.62605 1.63421 1.63799 1.64788 1.65273 1.66010 1.66553 1.67323 1.67779 1.68266 1.68527 1.69157 1.70096 1.70744 1.71786 1.72986 1.73219 1.73698 1.74846 1.75028 1.75938 1.76427 1.76833 1.77577 1.78129 1.79147 1.79402 1.80055 1.80588 1.80790 1.81450 1.82781 1.83370 1.84777 1.85212 1.85332 1.86525 1.87290 1.88596 1.89445 1.90436 1.91990 1.92223 1.92567 1.94064 1.94723 1.95914 1.96766 1.97286 1.97460 1.98316 1.98867 1.99417 2.00844 2.02403 2.03408 2.04173 2.05722 2.06215 2.06405 2.07399 2.07903 2.08839 2.09891 2.10567 2.12303 2.13403 2.14828 2.15182 2.15905 2.18039 2.19876 2.21809 2.22573 2.22974 2.24327 2.25193 2.26585 2.27517 2.27931 2.28797 2.30442 2.32156 2.33216 2.34102 2.35109 2.35819 2.37224 2.37586 2.39738 2.41797 2.42073 2.42532 2.43012 2.43114 2.44881 2.45628 2.46682 2.47589 2.47860 2.49418 2.50442 2.51919 2.52902 2.53552 2.55119 2.55888 2.56473 2.57419 2.57969 2.59511 2.60360 2.60741 2.62754 2.63646 2.63987 2.64171 2.64566 2.65526 2.66538 2.67054 2.67701 2.67985 2.68789 2.71116 2.71383 2.71518 2.71920 2.72403 2.73343 2.74082 2.74341 2.74514 2.76104 2.76601 2.77860 2.78614 2.79728 2.80174 2.81374 2.81733 2.81999 2.82877 2.83758 2.84493 2.86365 2.87121 2.87779 2.88829 2.89741 2.91106 2.92008 2.92704 2.93669 2.93986 2.94654 2.95259 2.95759 2.96469 2.97871 3.00021 3.00527 3.02217 3.02907 3.03368 3.04418 3.06500 3.08622 3.09543 3.12586 3.15076 3.16705 3.18178 3.18860 3.20070 3.21431 3.24966 3.26111 3.28116 3.29667 3.34668 3.35931 3.38123 3.41299 3.43525 3.44447 3.50958 3.51714 3.52200 3.56439 3.58249 3.59342 3.64343 3.68937 3.72732 3.76593 3.77082 3.78610 3.80773 3.80930 3.82271 3.82453 3.84651 3.85360 3.87848 3.87951 3.98156 4.01480 4.02610 4.02879 4.03869 4.05231 4.06456 4.07119 4.11079 4.14587 4.17095 4.18148 4.18478 4.26798 4.34594 4.39362 4.42734 4.56556 4.58927 4.83982 5.10360 5.13855 5.21240 5.33595 5.55546 5.63726 5.89792 7.97839 9.77461 17.36001 17.47854 17.51437 23.56535 23.70517 23.78207 23.83437 23.87199 23.88014 23.88945 23.89243 23.90506 23.92133 23.92622 23.92781 23.96117 23.97003 24.00380 24.06831 24.09282 24.09448 24.18557 25.81143 26.04826 26.56352 35.53499 35.60626 49.91928 49.97087 189.15731 215.76563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H 0.564224 0.378314 -0.023928 -0.094517 0.001896 0.128721 0.016583 -0.271953 -0.041256 -0.388024 -0.418749 -0.201174 -0.527526 -0.630124 -0.392164 0.020718 -0.798806 1.016693 -0.153568 -0.600312 0.358420 -0.463788 -0.372585 -0.005814 -0.410365 0.134872 0.138102 0.134601 0.129230 0.128927 0.132284 0.131637 0.136669 0.172967 0.147156 0.128706 0.134896 0.212211 0.192110 0.139091 0.130656 0.133338 0.143346 0.140082 0.160152 0.130250 0.128637 0.149163 -0.00000 4.0738 3.7270 -1.0199 5.6148 -170.0736 -167.5222 -166.2466 -11.0443 5.9615 1.1016 -2.1261 0.4253 1.7009 -11.0443 5.9615 1.1016 25.6663 78.1147 0.2381 39.3711 76.5798 -23.0444 -6.2923 -1.6150 15.3388 -3.6625 -14967.7677 -3481.6600 -734.8333 -242.4388 72.0286 -33.0362 21.0388 -3.5970 -8.1410 -3185.3941 -2607.3196 -704.7314 49.5878 28.5136 12.3413 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Electronic spectrum pyridate CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5723341 RMSD=4.750e-09 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -5.964348806 -1.7502126344 -1.763720337 0 0.4768471015 -2.1198496672 2.093582736 0 -1.6808937575 -1.3444933625 0.9594175508 0 -0.1818699656 -2.2553018712 -0.4945850453 0 -2.8921239063 0.5997733224 -1.8896895897 0 -4.0446984716 -0.0105049571 -2.1471516562 0 4.2009920611 0.3277845065 0.451890799 0 4.6633974947 1.5803524723 1.2003496198 0 3.3724509877 -0.6247881254 1.3177284201 0 5.4511897763 2.5560504546 0.3218643091 0 2.8305948985 -1.813738986 0.5216070569 0 5.871987426 3.8353901529 1.0518744692 0 2.0093425746 -2.8140831713 1.3358239798 0 6.6552362497 4.8041485348 0.1616555177 0 -0.4805334094 -1.9376294592 0.6198132615 0 -2.4729395984 -0.8953590104 -0.0848371061 0 -2.1024731449 0.2092781088 -0.8821550151 0 -0.8531330402 0.9822806649 -0.6875581065 0 -0.1436273255 1.4328006672 -1.808750791 0 -0.3851617073 1.3075181974 0.5927070862 0 -3.6674374839 -1.5265770559 -0.3244103696 0 1.0150850502 2.1853890062 -1.6504446019 0 0.770484714 2.0687305412 0.7457862048 0 1.4746375463 2.5071906718 -0.3733048784 0 -4.4232912395 -1.0170993361 -1.3834942766 0 5.0746886765 -0.2026258651 0.0519667516 0 3.601117921 0.629308152 -0.414756431 0 5.2773329796 1.2889700804 2.0622106181 0 3.7863204575 2.093864236 1.6146271136 0 2.5346387584 -0.0712501104 1.7543278245 0 3.9806211968 -0.9853716883 2.157824004 0 4.8465657167 2.8229886391 -0.5553174111 0 6.3434075729 2.0522537922 -0.0718055557 0 2.2275395475 -1.4571068055 -0.3171214626 0 3.6673199847 -2.3727739588 0.083259919 0 4.9779906607 4.3371490202 1.442774539 0 6.4770686571 3.5685050989 1.9268530058 0 1.7037499125 -3.6651708201 0.7267124925 0 2.5719596189 -3.1892969424 2.1947708852 0 6.9419445126 5.7080828249 0.7060772781 0 6.0599007757 5.1112606758 -0.7042418915 0 7.570646161 4.3378706855 -0.2163335215 0 -0.5115896277 1.1884514591 -2.7970664228 0 -0.9281312517 0.9784575976 1.4692518421 0 -3.9856823116 -2.3777875146 0.2610975262 0 1.5601848985 2.5221749014 -2.5248437529 0 1.1178777435 2.3204591456 1.7410762003 0 2.3773872265 3.0940546311 -0.2510845848 Gaussian 16 27-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H23ClN2O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.9643,-1.7502,-1.7637;.4768,-2.1199,2.0936;-1.6809,-1.3445,.9594;-.1819,-2.2553,-.4946;-2.8921,.5998,-1.8897;-4.0447,-.0105,-2.1472;4.201,.3278,.4519;4.6634,1.5804,1.2004;3.3725,-.6248,1.3177;5.4512,2.556,.3219;2.8306,-1.8137,.5216;5.872,3.8354,1.0519;2.0093,-2.8141,1.3358;6.6552,4.8041,.1617;-.4805,-1.9376,.6198;-2.4729,-.8954,-.0848;-2.1025,.2093,-.8822;-.8531,.9823,-.6876;-.1436,1.4328,-1.8088;-.3852,1.3075,.5927;-3.6674,-1.5266,-.3244;1.0151,2.1854,-1.6504;.7705,2.0687,.7458;1.4746,2.5072,-.3733;-4.4233,-1.0171,-1.3835;5.0747,-.2026,.052;3.6011,.6293,-.4148;5.2773,1.289,2.0622;3.7863,2.0939,1.6146;2.5346,-.0712,1.7543;3.9806,-.9854,2.1578;4.8466,2.823,-.5553;6.3434,2.0523,-.0718;2.2275,-1.4571,-.3171;3.6673,-2.3728,.0833;4.978,4.3371,1.4428;6.4771,3.5685,1.9269;1.7038,-3.6652,.7267;2.572,-3.1893,2.1948;6.9419,5.7081,.7061;6.0599,5.1113,-.7042;7.5706,4.3379,-.2163;-.5116,1.1885,-2.7971;-.9281,.9785,1.4693;-3.9857,-2.3778,.2611;1.5602,2.5222,-2.5248;1.1179,2.3205,1.7411;2.3774,3.0941,-.2511; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridate CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 35 32 16 16 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 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 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;3;4;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nCl0S0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.7188,-.8246,.1717;-.2869,2.9313,-.8425;-2.1748,1.2064,-.9033;-1.3969,1.6093,1.1998;-3.0739,-2.1155,.3301;-4.3959,-2.0085,.4193;3.7206,.9668,.7811;4.7346,.3997,-.2155;2.7683,1.992,.1603;5.6559,-.6609,.3932;1.6967,2.4633,1.1454;6.6384,-1.2694,-.6124;.7243,3.5048,.5904;7.5509,-2.3311,.0077;-1.3558,1.8222,.023;-2.9188,.1257,-.4582;-2.3171,-1.1026,-.1085;-.8582,-1.3536,-.1788;-.2438,-2.1136,.8253;-.0846,-.8815,-1.2478;-4.2836,.2491,-.3894;1.1184,-2.3872,.7644;1.277,-1.1656,-1.3087;1.8825,-1.9158,-.3033;-4.9751,-.8807,.0556;4.2535,1.4221,1.6257;3.1295,.1432,1.1985;5.3414,1.2157,-.6284;4.195,-.0353,-1.0666;2.2832,1.544,-.7132;3.3406,2.8538,-.2077;5.0459,-1.4619,.8322;6.2165,-.2203,1.2277;1.1278,1.6068,1.5155;2.1785,2.9148,2.0222;6.0749,-1.7102,-1.4442;7.2484,-.4695,-1.0493;.0254,3.8426,1.3561;1.253,4.3773,.1974;8.2405,-2.7495,-.7306;6.9662,-3.1579,.4237;8.1493,-1.9086,.8211;-.8446,-2.4853,1.6455;-.5458,-.3039,-2.0384;-4.7824,1.1735,-.6451;1.5847,-2.9697,1.5507;1.8629,-.8016,-2.1447;2.9437,-2.1299,-.35; 0.3526549 0.0886162 0.0749027 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= 1198 RedAO= T EigKep= 1.02D-06 NBF= 1198 NBsUse= 1195 1.00D-06 EigRej= 5.44D-07 NBFU= 1195 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= 1288 1287 1288 1288 1288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.57799883179 -1856.65288412075 -0.074885288956 -1856.65252001609 0.000364104657 -1856.65346717686 -0.000947160773 -1856.65348848745 -0.000021310592 -1856.65350018418 -0.000011696724 -1856.65350201894 -0.000001834766 -1856.65350209324 -0.000000074298 -1856.65350211288 -0.000000019640 -1856.65350211418 -0.000000001303 -1856.65350211425 -0.000000000061 -1856.65350211448 -0.000000000238 -1856.65350211 12 1.850304827096e+03 -9.287332742601e+03 3.117739149151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320963410 LenY= 11319144958 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. PT24513.500S 2023-04-27T10:55:05.000 -101.56812 -88.88277 -19.21108 -19.14684 -14.36757 -14.36588 -10.34786 -10.28776 -10.28546 -10.24724 -10.22651 -10.22025 -10.20395 -10.19188 -10.18958 -10.18873 -10.18827 -10.18742 -10.18035 -10.17111 -10.16904 -10.16838 -10.16787 -10.16772 -10.16080 -9.48291 -7.96822 -7.24687 -7.23820 -7.23756 -5.93163 -5.92784 -5.92339 -1.14902 -1.06739 -1.04445 -0.90545 -0.87904 -0.85545 -0.83664 -0.82144 -0.81338 -0.78706 -0.76638 -0.76210 -0.75430 -0.71884 -0.69374 -0.68379 -0.65221 -0.62921 -0.61907 -0.60938 -0.59770 -0.58766 -0.58298 -0.56537 -0.54596 -0.52409 -0.51373 -0.50492 -0.49402 -0.48338 -0.47857 -0.47752 -0.47092 -0.46141 -0.45623 -0.45359 -0.44515 -0.44079 -0.43709 -0.43399 -0.43213 -0.41683 -0.40698 -0.39484 -0.39157 -0.37772 -0.37495 -0.37308 -0.37081 -0.36872 -0.36371 -0.36072 -0.34810 -0.34330 -0.33872 -0.33489 -0.33385 -0.33112 -0.33024 -0.32058 -0.31720 -0.31017 -0.30187 -0.27808 -0.27089 -0.25999 -0.25889 -0.07758 -0.06855 -0.03442 -0.02428 -0.01442 -0.01379 -0.00697 -0.00051 0.00012 0.00212 0.00356 0.01134 0.01719 0.01938 0.02588 0.02836 0.03138 0.03680 0.03816 0.04456 0.04516 0.04926 0.05409 0.05584 0.05974 0.06160 0.06336 0.06808 0.07195 0.07211 0.07752 0.08080 0.08293 0.08507 0.08619 0.09040 0.09249 0.09680 0.10176 0.10225 0.10392 0.10816 0.10972 0.11356 0.11587 0.11764 0.12036 0.12133 0.12329 0.12875 0.12913 0.13240 0.13355 0.13931 0.14161 0.14283 0.14542 0.14700 0.15152 0.15418 0.15582 0.16000 0.16161 0.16393 0.16449 0.16623 0.16835 0.17063 0.17448 0.17833 0.18021 0.18159 0.18275 0.18464 0.18680 0.18831 0.18985 0.19615 0.19850 0.20133 0.20154 0.20369 0.20676 0.20803 0.20988 0.21287 0.21419 0.21667 0.21855 0.22125 0.22332 0.22547 0.22744 0.22865 0.23171 0.23343 0.23492 0.23842 0.24088 0.24170 0.24414 0.24486 0.24647 0.25163 0.25278 0.25538 0.25690 0.26350 0.26655 0.26792 0.27066 0.27092 0.27472 0.27756 0.27897 0.28161 0.28328 0.28538 0.28873 0.28898 0.29396 0.29617 0.29857 0.29968 0.30073 0.30629 0.30926 0.31353 0.31465 0.31803 0.31999 0.32345 0.32529 0.32783 0.33019 0.33314 0.33690 0.33868 0.34125 0.34246 0.34505 0.34780 0.34906 0.35381 0.35764 0.36121 0.36661 0.36922 0.37436 0.37516 0.37825 0.37918 0.38389 0.38597 0.38863 0.39268 0.39519 0.40196 0.40408 0.40641 0.41028 0.41238 0.41761 0.42172 0.42828 0.42931 0.43190 0.43303 0.43757 0.43901 0.44373 0.44809 0.45502 0.45684 0.45955 0.46090 0.46884 0.47084 0.47295 0.47552 0.48048 0.48268 0.48552 0.48933 0.49102 0.49795 0.49945 0.50530 0.51207 0.51459 0.51639 0.52167 0.52266 0.52552 0.52672 0.52874 0.53520 0.53570 0.53999 0.54110 0.54462 0.54805 0.55420 0.55608 0.56066 0.56745 0.57009 0.57412 0.57822 0.57905 0.58205 0.58609 0.58930 0.59069 0.59228 0.59433 0.59757 0.59937 0.60056 0.60534 0.60844 0.61017 0.61201 0.62001 0.62233 0.62278 0.62560 0.62676 0.62899 0.63367 0.63480 0.63921 0.64419 0.64658 0.65223 0.65271 0.65551 0.65931 0.66242 0.66456 0.66744 0.67047 0.67223 0.67472 0.67985 0.68649 0.68785 0.69086 0.69344 0.69504 0.69830 0.70476 0.70891 0.71214 0.71593 0.72309 0.72757 0.73167 0.73300 0.73488 0.73559 0.74544 0.74683 0.74934 0.75411 0.75806 0.76042 0.76530 0.77112 0.77188 0.77710 0.78174 0.78701 0.79585 0.79632 0.79971 0.80376 0.80708 0.81364 0.81511 0.81955 0.82112 0.82228 0.82703 0.83595 0.83691 0.84545 0.85090 0.85766 0.87030 0.87253 0.87691 0.88132 0.88297 0.89304 0.89881 0.90305 0.90802 0.91059 0.91764 0.92334 0.93172 0.93387 0.94080 0.94586 0.94906 0.95473 0.95864 0.96315 0.96539 0.97117 0.97625 0.97862 0.98762 0.99217 0.99941 1.00272 1.00566 1.01409 1.02119 1.02392 1.03031 1.03658 1.03994 1.04357 1.05402 1.05748 1.06557 1.06780 1.07100 1.07339 1.07731 1.08158 1.08924 1.09272 1.10079 1.10248 1.10718 1.10999 1.11164 1.11970 1.12088 1.12121 1.12852 1.12940 1.13056 1.13508 1.13584 1.14540 1.14976 1.15288 1.15908 1.16090 1.16513 1.16645 1.16943 1.17398 1.17436 1.17787 1.18292 1.18988 1.19114 1.19426 1.19656 1.19794 1.20550 1.20890 1.21202 1.21851 1.22070 1.22423 1.22890 1.23268 1.23551 1.23600 1.24098 1.24203 1.24521 1.25307 1.25755 1.26327 1.26572 1.27474 1.27681 1.28286 1.28427 1.28840 1.29009 1.29304 1.30091 1.30463 1.30919 1.30986 1.31361 1.31827 1.32385 1.32995 1.33066 1.33731 1.34070 1.34570 1.34657 1.34738 1.35457 1.35936 1.36607 1.36681 1.37099 1.37806 1.38343 1.38647 1.38735 1.39262 1.39434 1.39848 1.40336 1.40626 1.41331 1.41965 1.42185 1.42517 1.42906 1.43352 1.43793 1.44201 1.44897 1.45095 1.45195 1.45748 1.46476 1.46962 1.47244 1.47628 1.48279 1.48520 1.49451 1.49611 1.50289 1.50619 1.51307 1.51884 1.52177 1.52498 1.52586 1.52814 1.53132 1.53727 1.54372 1.54589 1.55978 1.56756 1.57192 1.57385 1.58454 1.59194 1.59629 1.60100 1.60503 1.61036 1.61828 1.62202 1.62641 1.63225 1.63489 1.64465 1.64780 1.65325 1.65670 1.66236 1.67357 1.67565 1.68179 1.68807 1.69273 1.69635 1.70217 1.71236 1.71430 1.72008 1.72332 1.72972 1.74399 1.75357 1.75962 1.76360 1.76630 1.77372 1.77531 1.78594 1.79305 1.80364 1.80862 1.81483 1.82529 1.83196 1.84551 1.85282 1.85935 1.86407 1.87357 1.87537 1.88519 1.88686 1.88790 1.90174 1.90538 1.90671 1.91996 1.92279 1.92710 1.92977 1.94278 1.95052 1.95565 1.96282 1.97729 1.98178 1.98641 1.99454 2.00006 2.00553 2.01840 2.02609 2.03199 2.03602 2.04636 2.05394 2.05638 2.06438 2.06953 2.07579 2.08214 2.08456 2.10349 2.10661 2.10793 2.11619 2.11791 2.13197 2.14128 2.14835 2.15324 2.15741 2.15746 2.17339 2.18289 2.18434 2.18895 2.20079 2.20457 2.21324 2.21588 2.21999 2.22888 2.23124 2.24668 2.24809 2.25199 2.26117 2.27295 2.28060 2.28911 2.30627 2.31077 2.31720 2.33578 2.34139 2.34732 2.36113 2.36870 2.38400 2.38843 2.39070 2.39519 2.41129 2.41828 2.43466 2.43695 2.44275 2.44452 2.47310 2.48185 2.49175 2.50093 2.51752 2.52089 2.53245 2.54115 2.56088 2.56898 2.58253 2.59383 2.61138 2.64041 2.65571 2.66475 2.67339 2.68946 2.69714 2.72492 2.73510 2.74275 2.74735 2.74927 2.75739 2.75787 2.79194 2.79767 2.81045 2.81252 2.82375 2.82950 2.83270 2.83434 2.84738 2.85304 2.85794 2.87051 2.87712 2.88053 2.88144 2.88792 2.89248 2.89977 2.91143 2.91242 2.92331 2.92840 2.93392 2.94174 2.94876 2.95347 2.95727 2.96047 2.96729 2.97076 2.98205 2.98495 2.99124 3.00115 3.01420 3.02078 3.02609 3.02911 3.03652 3.04243 3.04855 3.05522 3.06197 3.06657 3.07461 3.08270 3.09207 3.09326 3.09856 3.10602 3.10825 3.11457 3.11763 3.12673 3.13131 3.14798 3.15618 3.16398 3.17021 3.17606 3.18160 3.18715 3.19291 3.19813 3.20796 3.21162 3.21299 3.21745 3.22203 3.22755 3.23366 3.23578 3.24462 3.24810 3.24958 3.25728 3.26240 3.27210 3.27775 3.28083 3.28634 3.29031 3.29216 3.30146 3.30502 3.30953 3.31433 3.32277 3.32853 3.33287 3.34576 3.34617 3.35947 3.36233 3.36660 3.37978 3.38490 3.39253 3.39575 3.40458 3.40771 3.41365 3.41739 3.42490 3.43938 3.44688 3.46273 3.46918 3.47253 3.48289 3.48911 3.50207 3.50795 3.51974 3.53062 3.54217 3.55857 3.56472 3.57282 3.57643 3.58569 3.58633 3.59046 3.59779 3.61824 3.62493 3.62756 3.64144 3.64336 3.65748 3.66358 3.66829 3.67312 3.68542 3.69505 3.70528 3.70608 3.71431 3.71872 3.72422 3.73064 3.73585 3.73917 3.75123 3.77568 3.77805 3.79455 3.80288 3.81869 3.82069 3.83455 3.84106 3.86047 3.86582 3.86805 3.87137 3.88570 3.89422 3.90346 3.90918 3.91424 3.92137 3.93919 3.94873 3.95117 3.97749 3.99174 3.99836 4.01762 4.03411 4.03545 4.07000 4.07762 4.08928 4.10085 4.12023 4.12751 4.14594 4.15647 4.17851 4.18327 4.19482 4.19562 4.21363 4.21531 4.21993 4.23007 4.23815 4.24504 4.25028 4.26113 4.26966 4.28706 4.28875 4.29337 4.29711 4.30793 4.31536 4.31857 4.32198 4.33379 4.34179 4.34740 4.35793 4.35992 4.36574 4.36985 4.37499 4.38005 4.38966 4.39706 4.40343 4.41728 4.42199 4.42605 4.44169 4.44243 4.46032 4.46334 4.46705 4.47424 4.47919 4.48234 4.48991 4.49747 4.50630 4.51099 4.51371 4.52145 4.53463 4.53972 4.55596 4.57008 4.57112 4.57985 4.58551 4.60144 4.60421 4.60947 4.61323 4.61794 4.62273 4.63482 4.64804 4.64962 4.66383 4.66829 4.67554 4.67852 4.68325 4.69085 4.70513 4.72013 4.72712 4.76393 4.77917 4.78748 4.79559 4.80449 4.82194 4.82493 4.83549 4.84752 4.85612 4.86797 4.87062 4.88455 4.91402 4.92744 4.93472 4.95925 4.96482 4.98337 5.02256 5.07180 5.08656 5.10076 5.12484 5.13623 5.14096 5.15414 5.17611 5.22138 5.25114 5.26314 5.27967 5.29966 5.32442 5.34045 5.35164 5.36075 5.38425 5.40826 5.41980 5.43044 5.45412 5.47847 5.48887 5.50669 5.51978 5.54747 5.55053 5.56268 5.57858 5.58883 5.59739 5.60179 5.62063 5.65345 5.70139 5.71220 5.73025 5.75900 5.78576 5.79238 5.79769 5.81925 5.83373 5.85385 5.86085 5.86720 5.87764 5.89084 5.89754 5.92670 5.95690 5.95960 5.97941 5.98205 6.00742 6.07691 6.11632 6.25956 6.32075 6.36352 6.46264 6.63685 6.66495 6.82510 6.90221 7.04786 7.08978 7.11241 7.12589 7.14668 7.15156 7.16855 7.17416 7.18096 7.18502 7.18612 7.19981 7.21142 7.21780 7.22519 7.23887 7.24925 7.26645 7.28572 7.29703 7.31277 7.32030 7.32217 7.33719 7.35076 7.35263 7.37011 7.37145 7.38253 7.38932 7.39625 7.39876 7.40742 7.42065 7.45048 7.46105 7.48421 7.50152 7.50411 7.53606 7.54726 7.57634 7.59949 7.61603 7.63099 7.64343 7.66459 7.66934 7.68738 7.69311 7.71909 7.74493 7.77675 7.79642 7.80695 7.82608 7.84068 7.86836 7.87972 7.90070 7.91178 7.94530 7.96669 7.96859 7.97881 7.98236 8.00206 8.01602 8.04797 8.05657 8.06534 8.09014 8.09757 8.13733 8.15877 8.19450 8.20304 8.21461 8.25812 8.26645 8.29042 8.31225 8.31566 8.32976 8.38457 8.41873 8.43667 8.45193 8.46316 8.51805 8.55426 8.60213 8.67750 8.73607 8.76845 8.82893 9.38232 10.03448 10.14825 10.24365 10.41869 10.46372 10.58250 10.85145 10.88653 10.97011 11.35144 11.96248 14.41382 14.42071 14.43812 14.45448 14.60634 14.68934 14.77047 14.86431 15.09118 15.18150 17.53603 17.93176 17.96280 24.01930 24.18437 24.25834 24.33796 24.34575 24.40490 24.46835 24.51624 24.54143 24.54444 24.93983 24.97883 24.98687 25.08042 25.22684 25.36735 25.40974 25.62706 25.79696 25.99708 26.90671 28.22863 36.12903 36.29248 50.22869 50.48901 189.50906 216.05027 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl S O O 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 H H H H H H -0.321129 -0.397501 -0.561144 -0.590717 -0.497373 -0.744555 -0.204261 -0.326988 -0.425543 -0.499571 0.164862 -0.074782 -0.476156 -0.585502 0.861387 0.485716 0.774902 0.833511 -0.401154 -0.453789 0.408442 -0.333081 -0.120530 -0.147252 0.087809 0.143149 0.185571 0.142501 0.181085 0.181766 0.137517 0.171146 0.148223 0.172958 0.137645 0.140775 0.140841 0.176775 0.169491 0.139160 0.148230 0.147719 0.155090 0.132890 0.165694 0.134162 0.128363 0.163650 -0.00000 4.0046 3.6260 -1.0556 5.5045 -169.6033 -166.7277 -165.6033 -10.3731 5.8288 0.9424 -2.2918 0.5837 1.7081 -10.3731 5.8288 0.9424 21.2447 76.5825 0.0828 36.5695 73.5834 -22.0759 -7.4053 -0.9746 14.6491 -2.9900 -14931.0637 -3470.1844 -732.9268 -217.1942 64.5664 -26.3204 20.0463 -3.5108 -8.1338 -3171.7625 -2598.9089 -702.7672 46.5892 27.3242 12.5218 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-04-27T00:00:00.000 0 Single Point pyridate CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6535021 RMSD=6.089e-09 Dipole=1.6442642,-0.4459104,1.3369659 Quadrupole=-1.9192803,4.1926973,-2.2734171,3.0297408,-7.5315169,-1.4076142 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -5.964348806 -1.7502126344 -1.763720337 0 0.4768471015 -2.1198496672 2.093582736 0 -1.6808937575 -1.3444933625 0.9594175508 0 -0.1818699656 -2.2553018712 -0.4945850453 0 -2.8921239063 0.5997733224 -1.8896895897 0 -4.0446984716 -0.0105049571 -2.1471516562 0 4.2009920611 0.3277845065 0.451890799 0 4.6633974947 1.5803524723 1.2003496198 0 3.3724509877 -0.6247881254 1.3177284201 0 5.4511897763 2.5560504546 0.3218643091 0 2.8305948985 -1.813738986 0.5216070569 0 5.871987426 3.8353901529 1.0518744692 0 2.0093425746 -2.8140831713 1.3358239798 0 6.6552362497 4.8041485348 0.1616555177 0 -0.4805334094 -1.9376294592 0.6198132615 0 -2.4729395984 -0.8953590104 -0.0848371061 0 -2.1024731449 0.2092781088 -0.8821550151 0 -0.8531330402 0.9822806649 -0.6875581065 0 -0.1436273255 1.4328006672 -1.808750791 0 -0.3851617073 1.3075181974 0.5927070862 0 -3.6674374839 -1.5265770559 -0.3244103696 0 1.0150850502 2.1853890062 -1.6504446019 0 0.770484714 2.0687305412 0.7457862048 0 1.4746375463 2.5071906718 -0.3733048784 0 -4.4232912395 -1.0170993361 -1.3834942766 0 5.0746886765 -0.2026258651 0.0519667516 0 3.601117921 0.629308152 -0.414756431 0 5.2773329796 1.2889700804 2.0622106181 0 3.7863204575 2.093864236 1.6146271136 0 2.5346387584 -0.0712501104 1.7543278245 0 3.9806211968 -0.9853716883 2.157824004 0 4.8465657167 2.8229886391 -0.5553174111 0 6.3434075729 2.0522537922 -0.0718055557 0 2.2275395475 -1.4571068055 -0.3171214626 0 3.6673199847 -2.3727739588 0.083259919 0 4.9779906607 4.3371490202 1.442774539 0 6.4770686571 3.5685050989 1.9268530058 0 1.7037499125 -3.6651708201 0.7267124925 0 2.5719596189 -3.1892969424 2.1947708852 0 6.9419445126 5.7080828249 0.7060772781 0 6.0599007757 5.1112606758 -0.7042418915 0 7.570646161 4.3378706855 -0.2163335215 0 -0.5115896277 1.1884514591 -2.7970664228 0 -0.9281312517 0.9784575976 1.4692518421 0 -3.9856823116 -2.3777875146 0.2610975262 0 1.5601848985 2.5221749014 -2.5248437529 0 1.1178777435 2.3204591456 1.7410762003 0 2.3773872265 3.0940546311 -0.2510845848