Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyridate CONF20 water 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 scrf=(smd,Solvent=Water) 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:-6.4135,-1.3807,-.2908;.9016,-2.8696,.0592;-1.4174,-2.0498,-.4749;-.6651,-1.2879,1.5053;-3.4111,.9686,-.5064;-4.6258,.4768,-.4254;4.0893,.962,1.9024;4.821,1.2369,.5945;3.6409,-.4855,2.0835;5.2698,2.686,.4643;2.6042,-.9191,1.0538;5.9984,2.9764,-.8411;2.0841,-2.3194,1.3258;6.4527,4.4232,-.9552;-.4925,-1.9285,.5106;-2.4953,-1.209,-.4421;-2.3465,.1845,-.5345;-1.0355,.8528,-.6462;-.0969,.4473,-1.5939;-.7386,1.9216,.198;-3.7506,-1.7415,-.3589;1.1173,1.111,-1.6986;.4799,2.5746,.0963;1.4096,2.1726,-.8541;-4.7915,-.8204,-.3706;3.2155,1.6195,1.9741;4.742,1.2359,2.7369;4.1794,.9875,-.2565;5.692,.5762,.521;3.2196,-.6037,3.0861;4.5094,-1.1504,2.0348;5.9204,2.9435,1.3075;4.397,3.344,.5451;1.7761,-.206,1.0617;3.0316,-.8912,.0496;6.8644,2.3131,-.9278;5.3437,2.7308,-1.6831;2.8898,-3.0545,1.2779;1.6218,-2.4128,2.3087;5.6059,5.1103,-.9055;6.9706,4.6091,-1.8971;7.1371,4.6884,-.1471;-.3181,-.3654,-2.2737;-1.4573,2.2355,.9437;-3.918,-2.8072,-.2838;1.836,.7963,-2.4434;.7037,3.3987,.7606;2.36,2.6853,-.9335; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5075274/Gau-15987.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5075274/" chk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyridate CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1.718 1.8181 1.7415 1.357 1.3674 1.1957 1.313 1.3225 1.3089 1.5236 1.5262 1.096 1.0943 1.5226 1.0945 1.0957 1.5241 1.094 1.0948 1.5229 1.0956 1.096 1.5184 1.0929 1.0917 1.5208 1.0943 1.0945 1.0917 1.0902 1.0917 1.0908 1.0917 1.4045 1.3661 1.4758 1.3941 1.394 1.3877 1.0824 1.3861 1.0822 1.39 1.0814 1.3877 1.0819 1.389 1.0819 1.0827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 100.1695 117.7016 121.5982 119.4 114.4568 109.3183 108.8496 109.0878 108.792 105.9961 112.7441 110.171 109.3015 108.8536 109.4997 106.0493 112.9239 108.9242 109.7329 109.0531 109.682 106.3031 113.3142 109.4427 109.2864 109.3172 109.2498 105.9677 111.9854 108.9604 110.3593 109.934 108.8085 106.6524 112.8718 109.324 109.298 109.5278 109.5413 106.0488 112.1554 104.2259 109.0496 111.1194 112.6874 107.1485 111.3196 111.6405 111.277 107.4796 107.4351 107.4717 108.0032 128.3694 123.6194 121.6701 119.0858 119.2127 120.108 116.6315 123.2551 121.1901 119.3768 119.4261 120.0841 120.5098 119.3795 120.263 119.8849 119.848 115.4261 122.046 122.5271 120.2849 119.6093 120.1058 120.1509 119.7149 120.1342 119.7878 120.165 120.047 116.4038 119.377 124.2152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -74.4533 165.2436 51.0803 169.9656 -11.046 -168.7373 12.2151 61.7028 -120.3502 0.0104 -1.6616 179.1597 -179.0724 1.6664 -179.0797 59.0976 -57.0526 58.2283 -63.5943 -179.7445 -57.1275 -178.9502 64.8996 -64.3269 174.3622 58.3697 58.4899 -62.821 -178.8135 173.6895 52.3786 -63.6139 -179.788 57.9278 -57.7048 -57.2238 -179.508 64.8595 58.2967 -63.9875 -179.6201 -175.0174 -53.1827 63.6049 -53.7795 68.0552 -175.1572 62.2576 -175.9077 -59.1201 -179.4948 -57.3291 58.3409 -57.1409 65.0248 -179.3051 58.4016 -179.4328 -63.7627 -177.4863 -61.2726 58.9966 61.2387 177.4524 -62.2784 -55.2195 60.9942 -178.7366 -59.8203 -179.9343 59.991 178.1285 58.0146 -62.0601 62.2071 -57.9068 -177.9815 179.6481 -1.2298 1.7036 -179.1743 -178.1686 2.147 -0.1704 -179.8548 -130.5073 48.5229 50.3423 -130.6274 178.5807 0.4698 -0.4491 -178.56 -179.0976 1.6315 -0.05 -179.3209 0.5918 -179.3818 178.7241 -1.2496 0.4096 -179.5812 179.6808 -0.31 179.2309 -1.5284 -1.0863 178.1543 -0.2316 179.6319 179.742 -0.3946 -0.2692 179.8672 179.7215 -0.142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2477.5936611392 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= 1.07D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 6.93D-07 NBFU= 702 Berny optimization. local minimum Step number 25 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00362 0.00420 0.00470 0.00491 0.00504 0.00547 0.01096 0.01157 0.01663 0.01912 0.02005 0.02098 0.02206 0.02215 0.02226 0.02239 0.02250 0.02254 0.02283 0.02332 0.02393 0.02497 0.02583 0.02681 0.03115 0.03499 0.03534 0.03578 0.03608 0.03888 0.03966 0.04777 0.04853 0.04881 0.04892 0.04905 0.05011 0.05215 0.05477 0.05535 0.05607 0.05625 0.08321 0.08352 0.08390 0.08463 0.08511 0.08666 0.09980 0.11593 0.11972 0.12114 0.12276 0.12320 0.12429 0.12829 0.13518 0.15559 0.15847 0.15960 0.15994 0.15995 0.16001 0.16012 0.16045 0.16106 0.16134 0.19554 0.20971 0.21824 0.21940 0.21985 0.22038 0.22166 0.22231 0.22689 0.23646 0.23879 0.24282 0.24949 0.24984 0.25168 0.25222 0.25538 0.25911 0.26320 0.29831 0.29906 0.29999 0.30087 0.30188 0.30351 0.30962 0.31277 0.32533 0.34075 0.34131 0.34163 0.34190 0.34219 0.34282 0.34320 0.34328 0.34349 0.34381 0.34517 0.34618 0.34624 0.34656 0.34702 0.34782 0.34889 0.35389 0.35712 0.35748 0.35755 0.35778 0.35798 0.35864 0.37485 0.41619 0.42975 0.43075 0.44833 0.47019 0.47418 0.47643 0.48106 0.49044 0.50618 0.52605 0.56968 0.59750 0.60280 0.63394 1.04254 1.80038 -6.85722071e-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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-0.00512 -0.01194 3.14010 3.12483 -0.00632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001542 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.987386e-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 1.7504 1.8442 1.7609 1.3792 1.3875 1.2033 1.3356 1.336 1.3179 1.5321 1.5354 1.0977 1.0965 1.5305 1.0946 1.0978 1.534 1.0963 1.097 1.531 1.0979 1.098 1.5255 1.0934 1.0928 1.53 1.0969 1.0971 1.0923 1.0907 1.0952 1.0943 1.0952 1.4125 1.3703 1.4816 1.401 1.401 1.3932 1.0832 1.3924 1.0833 1.3957 1.0812 1.3942 1.0838 1.3954 1.0839 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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123.1772 120.7667 119.758 119.4741 120.0933 119.9518 119.9505 120.1717 119.5627 120.2584 115.3592 121.7444 122.8859 120.2386 119.6223 120.1384 120.1691 119.7687 120.0617 119.8452 120.1303 120.0218 116.1697 119.2508 124.5754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.5574 167.2692 52.4816 168.553 -11.5814 -169.8369 10.2907 64.0867 -117.8177 -0.5101 -1.1303 179.423 -179.1732 1.5649 175.6665 54.3444 -61.9616 53.8832 -67.4389 176.2551 -61.8104 176.8675 60.5615 -64.3101 174.8269 58.3724 57.6675 -63.1955 -179.65 173.2606 52.3975 -64.057 -177.1082 60.3393 -55.5644 -55.0708 -177.6233 66.473 60.6931 -61.8594 -177.7631 -170.6352 -49.4319 67.5913 -49.775 71.4283 -171.5486 66.5333 -172.2634 -55.2403 179.1163 -58.5673 57.1908 -58.2025 64.1138 179.8719 57.5734 179.8898 -64.3522 178.6543 -64.7975 57.2941 57.8023 174.3505 -63.5579 -58.7788 57.7694 179.8611 -59.6636 -179.8301 59.9415 178.2185 58.052 -62.1764 61.9627 -58.2038 -178.4321 179.8795 -0.71 1.8063 -178.7833 -178.9601 2.1886 -0.828 -179.6793 -131.6749 47.9219 48.8981 -131.505 178.7376 -0.4975 -0.8604 179.9044 -179.4148 1.5617 0.1873 -178.8362 0.765 -179.5301 -179.9999 -0.2949 0.5848 -179.1397 179.6014 -0.123 179.9059 -0.8533 -1.2574 177.9834 0.0092 179.4105 -179.6942 -0.2929 -0.6847 179.9133 179.039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0563977367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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:-6.4135,-1.3807,-.2908;.9016,-2.8696,.0592;-1.4174,-2.0498,-.4749;-.6651,-1.2879,1.5053;-3.4111,.9686,-.5064;-4.6258,.4768,-.4254;4.0893,.962,1.9024;4.821,1.2369,.5945;3.6409,-.4855,2.0835;5.2698,2.686,.4643;2.6042,-.9191,1.0538;5.9984,2.9764,-.8411;2.0841,-2.3194,1.3258;6.4528,4.4232,-.9552;-.4925,-1.9285,.5106;-2.4953,-1.209,-.4421;-2.3465,.1845,-.5345;-1.0355,.8528,-.6462;-.0969,.4473,-1.5939;-.7386,1.9216,.198;-3.7506,-1.7415,-.3589;1.1173,1.111,-1.6986;.4799,2.5746,.0963;1.4096,2.1726,-.8541;-4.7915,-.8204,-.3706;3.2154,1.6195,1.9741;4.742,1.2359,2.7369;4.1794,.9875,-.2565;5.692,.5762,.521;3.2196,-.6037,3.0861;4.5094,-1.1504,2.0348;5.9204,2.9435,1.3075;4.397,3.344,.5451;1.7761,-.206,1.0617;3.0316,-.8912,.0496;6.8644,2.3131,-.9278;5.3437,2.7308,-1.6831;2.8898,-3.0545,1.2779;1.6218,-2.4128,2.3087;5.6059,5.1103,-.9055;6.9706,4.6091,-1.8971;7.1371,4.6884,-.1471;-.3181,-.3654,-2.2737;-1.4573,2.2355,.9437;-3.918,-2.8072,-.2838;1.836,.7963,-2.4435;.7037,3.3987,.7606;2.36,2.6853,-.9335; 0.000000 7.473284 0.000000 5.044097 2.516928 0.000000 6.023218 2.654668 2.251159 0.000000 3.818450 5.800907 3.617551 4.084021 0.000000 2.581577 6.479573 4.084128 4.746456 1.312997 0.000000 10.982193 5.314201 6.711724 5.274882 7.877710 9.033664 0.000000 11.569344 5.701891 7.131878 6.107453 8.309664 9.532005 1.523647 0.000000 10.369715 4.157612 5.880427 4.418146 7.651985 8.692479 1.526195 2.564413 0.000000 12.393915 7.078902 8.248009 7.217955 8.902220 10.178163 2.536500 1.522647 3.915824 0.000000 9.129163 2.773633 4.448545 3.320896 6.494756 7.510662 2.542457 3.126191 1.524074 4.522130 0.000000 13.165965 7.807937 8.966108 8.251764 9.627084 10.922151 3.902442 2.544245 5.108390 1.522908 5.503257 0.000000 8.700846 1.818098 3.946651 2.941821 6.660725 7.477192 3.888608 4.546703 2.522085 5.995451 1.518370 6.932733 0.000000 14.130409 9.221175 10.201507 9.451710 10.460917 11.772378 5.072645 3.900913 6.421512 2.536197 6.883869 1.520768 8.351730 0.000000 6.000110 1.741467 1.356999 1.195657 4.236249 4.872979 5.593327 6.185424 4.652023 7.382418 3.302087 8.247201 2.730609 9.525192 0.000000 3.924946 3.814087 1.367414 2.673588 2.363240 2.716880 7.318952 7.783598 6.674957 8.734388 5.322315 9.477284 5.032821 10.585490 2.331622 0.000000 4.364626 4.497765 2.420541 3.025846 1.322463 2.300536 6.925520 7.331771 6.569026 8.078586 5.315134 8.804869 5.418551 9.776033 2.999065 1.404479 0.000000 5.834229 4.255067 2.932623 3.057523 2.382524 3.616689 5.724575 5.998733 5.577711 6.659632 4.390571 7.350018 4.866552 8.301641 3.060786 2.534482 1.475759 0.000000 6.703740 3.838126 3.038352 3.597027 3.526813 4.677343 5.478418 5.440355 5.325802 6.168407 4.021621 6.641899 4.575579 7.688515 3.198387 3.134066 2.500473 1.394114 0.000000 6.584011 5.066082 4.084868 3.466324 2.923454 4.193605 5.209077 5.615593 5.341309 6.062688 4.469522 6.897757 5.217856 7.700881 3.870632 3.646449 2.477808 1.394024 2.407586 0.000000 2.688155 4.805184 2.356308 3.633316 2.735242 2.385627 8.595712 9.124193 7.885234 10.082050 6.561697 10.841252 6.100475 11.935950 3.377299 1.366093 2.389891 3.766209 4.434588 4.774971 0.000000 8.056297 4.356719 4.232342 4.381327 4.684842 5.916616 4.671390 4.357864 4.818827 4.939846 3.729310 5.295260 4.674285 6.323806 4.087786 4.473447 3.769812 2.410113 1.387665 2.774642 5.798913 0.000000 7.956964 5.460634 5.031048 4.267907 4.252282 5.544417 4.346307 4.569777 4.827571 4.805348 4.199480 5.611959 5.294964 6.340237 4.625479 4.843258 3.754850 2.410878 2.777578 1.386137 6.060716 2.402136 0.000000 8.610774 5.149401 5.095608 4.674007 4.980932 6.283774 4.030438 3.822464 4.546833 4.111288 3.824396 4.658617 5.038391 5.523447 4.722252 5.182043 4.261854 2.786363 2.407002 2.405160 6.495623 1.387727 1.388994 0.000000 1.717965 6.065855 3.592588 4.556822 2.263736 1.308900 9.338748 9.877398 8.788647 10.687451 7.532301 11.448046 7.238694 12.420546 4.526130 2.329956 2.648495 4.121036 5.014268 4.926238 1.389959 6.356677 6.287374 6.902583 0.000000 10.336752 5.401233 6.397298 4.871512 7.105442 8.279381 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0.3420058 0.0926907 0.0790161 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= 708 708 708 708 708 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= 1.01D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 7.42D-07 NBFU= 702 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 -2.13107067e+00 2.18019989e+00 -9.97644787e-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 -0.014663227 -0.005071903 0.000825764 0.003723182 -0.009046858 -0.006633321 -0.001753615 -0.007992599 -0.010826412 -0.000376918 0.009038704 0.014357934 0.005425883 0.015530990 -0.001306381 -0.015382582 0.006339551 0.000761637 -0.000275356 0.001510885 0.002459937 -0.000373856 -0.001029357 -0.001957276 0.000617473 -0.001205195 0.002513975 -0.000292150 0.000997890 0.001034319 -0.000988560 0.002104951 -0.001531787 0.000372992 -0.000925297 -0.001680091 0.003549804 -0.000912566 0.004747048 0.001390068 0.002995188 -0.001196242 0.006000816 -0.004878107 -0.000303296 -0.006540123 0.003470766 -0.000403139 0.008752039 -0.002156488 -0.000498561 -0.001767256 -0.000559355 -0.000279090 -0.000090859 -0.003013459 -0.004408784 -0.002224635 0.002473462 0.003991408 -0.000604177 -0.005791473 -0.000690718 0.003133685 -0.001108540 -0.003165963 0.001014252 0.003452947 0.002798280 0.005009236 0.002457207 -0.000439467 0.005898716 -0.005449041 0.000291170 -0.001281341 0.000611581 -0.000430894 0.001293661 0.000498904 0.001126268 -0.000791455 0.000188349 -0.000448549 0.001405919 -0.000897210 0.000206865 -0.000961714 -0.000418325 0.001422532 0.001411564 -0.000999231 -0.000383901 0.001194718 0.000277969 0.001139120 -0.001405763 0.000730629 -0.000199170 -0.001255096 -0.000009882 -0.000146482 0.000469276 0.000159888 -0.000756940 0.001452291 -0.001184541 0.000158986 -0.001430508 -0.000440669 -0.001155504 0.000563873 -0.000871886 -0.000743549 -0.001790881 0.000653560 0.000198781 -0.002144189 0.001189311 0.000248093 0.001160364 0.000383217 -0.002154200 0.001390487 0.000269999 0.001965238 -0.000942903 -0.001424707 0.000648303 -0.000997483 -0.000353278 0.000420246 0.000635894 -0.000147463 0.000175252 0.000937323 -0.000533474 -0.000920532 0.000372664 0.000981945 0.001002457 0.001158467 0.000103010 0.000166633 0.015530990 0.003706600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1856.58591558014 -1856.58592551545 -0.000009935306 -1856.58592552618 -0.000000010731 -1856.58592559757 -0.000000071387 -1856.58592560076 -0.000000003196 -1856.58592560195 -0.000000001189 -1856.58592560192 0.000000000035 -1856.58592560173 0.000000000181 -1856.58592560193 -0.000000000200 -1856.58592560201 -0.000000000072 -1856.58592560 10 1.850599693518e+03 -9.321452325822e+03 3.134455635108e+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) PT135170.300S 2023-04-27T13:47:45.000 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 0.528150 0.272311 0.008680 -0.204907 -0.085391 0.029526 -0.256489 0.025110 -0.811924 -0.345345 0.273292 -0.177265 -0.746545 -0.643360 -0.093455 -0.059978 -0.445449 1.240941 -0.712565 -0.687209 0.428167 -0.544254 -0.515221 0.108076 -0.379058 0.148373 0.147512 0.133245 0.139218 0.164583 0.166352 0.140958 0.146110 0.175859 0.171495 0.140203 0.137860 0.235975 0.244208 0.139673 0.144537 0.142340 0.177132 0.167031 0.206869 0.169479 0.168023 0.187126 -0.00000 -101.57470 -88.87746 -19.20977 -19.14843 -14.37364 -14.37325 -10.35144 -10.29256 -10.28626 -10.25052 -10.22431 -10.20492 -10.19947 -10.18435 -10.18369 -10.17969 -10.17928 -10.17891 -10.16318 -10.15775 -10.15426 -10.15363 -10.15123 -10.15014 -10.14838 -9.48937 -7.96398 -7.25404 -7.24428 -7.24366 -5.92774 -5.92343 -5.91853 -1.15051 -1.06883 -1.05131 -0.91169 -0.87701 -0.85408 -0.82937 -0.82254 -0.80085 -0.77607 -0.76243 -0.75585 -0.74189 -0.71025 -0.69019 -0.67820 -0.63866 -0.62085 -0.61329 -0.60609 -0.59638 -0.57091 -0.56598 -0.56133 -0.53952 -0.52530 -0.51623 -0.49926 -0.48159 -0.47937 -0.47507 -0.47035 -0.46253 -0.45705 -0.45096 -0.43926 -0.43441 -0.43282 -0.42861 -0.42702 -0.40981 -0.40321 -0.39663 -0.39090 -0.37865 -0.37375 -0.37172 -0.36839 -0.36489 -0.35645 -0.35257 -0.35235 -0.34335 -0.33727 -0.33588 -0.32818 -0.32049 -0.31770 -0.31667 -0.31267 -0.30613 -0.30112 -0.30040 -0.27505 -0.27238 -0.26187 -0.25738 -0.07811 -0.06470 -0.03308 -0.01895 -0.01342 -0.00104 -0.00007 0.00536 0.01187 0.01483 0.01957 0.02185 0.02545 0.03419 0.03752 0.03936 0.04232 0.04648 0.05030 0.05285 0.05451 0.05718 0.05981 0.06777 0.06977 0.07270 0.07541 0.07703 0.08313 0.08410 0.08533 0.08701 0.09121 0.09374 0.09700 0.10021 0.10278 0.10477 0.10709 0.11282 0.11567 0.11723 0.11909 0.12146 0.12220 0.13090 0.13180 0.13404 0.13442 0.13879 0.13998 0.14457 0.14595 0.14884 0.15276 0.15491 0.15807 0.16215 0.16481 0.16597 0.16770 0.16945 0.17468 0.17777 0.18031 0.18185 0.18341 0.18563 0.18838 0.19346 0.19647 0.19928 0.20014 0.20302 0.20480 0.20702 0.20961 0.21054 0.21190 0.21448 0.21527 0.21821 0.22127 0.22171 0.22413 0.22477 0.22926 0.23367 0.23563 0.23728 0.23849 0.23965 0.24109 0.24553 0.24897 0.24988 0.25107 0.25462 0.25610 0.26019 0.26247 0.26446 0.26559 0.26945 0.27183 0.27473 0.27852 0.28078 0.28252 0.28394 0.28772 0.29015 0.29103 0.29424 0.29778 0.30087 0.30499 0.30925 0.31063 0.31433 0.31924 0.32222 0.32319 0.32492 0.32697 0.33076 0.33301 0.33581 0.34188 0.34610 0.34980 0.35189 0.35285 0.35766 0.36167 0.36366 0.36585 0.37296 0.37616 0.37812 0.38138 0.38844 0.39440 0.39939 0.40470 0.40850 0.41230 0.41721 0.42364 0.43565 0.43902 0.44493 0.44891 0.45450 0.45724 0.46074 0.46279 0.47108 0.47198 0.48306 0.49306 0.49800 0.50625 0.51494 0.52428 0.53074 0.53368 0.54676 0.54795 0.55030 0.55835 0.56119 0.56470 0.56784 0.57170 0.57819 0.58282 0.58936 0.59310 0.59993 0.61010 0.61209 0.62042 0.62492 0.63149 0.63721 0.63949 0.64799 0.65235 0.65448 0.65725 0.66131 0.66908 0.67033 0.67380 0.67851 0.68562 0.68940 0.69234 0.69686 0.70180 0.70508 0.71149 0.71346 0.71733 0.72138 0.72327 0.72411 0.73336 0.73901 0.74149 0.74592 0.74968 0.75060 0.75585 0.75875 0.76783 0.77272 0.77717 0.78337 0.78484 0.79155 0.79467 0.79652 0.80098 0.80478 0.81016 0.82081 0.82708 0.82931 0.83784 0.84020 0.84369 0.84495 0.85065 0.85821 0.86704 0.87314 0.87521 0.88458 0.89073 0.89170 0.89674 0.90092 0.90747 0.90966 0.91569 0.91936 0.92468 0.92793 0.93769 0.93937 0.94927 0.95355 0.96060 0.96316 0.97302 0.97563 0.98786 1.00166 1.00918 1.01735 1.01852 1.02170 1.02495 1.03533 1.03972 1.04630 1.05869 1.06043 1.07095 1.07430 1.08131 1.09237 1.10664 1.11788 1.12445 1.12937 1.13564 1.14053 1.14791 1.15439 1.16396 1.16898 1.18368 1.18871 1.20584 1.21391 1.23433 1.23817 1.25833 1.26703 1.26901 1.27663 1.27996 1.29801 1.30661 1.31509 1.32767 1.33031 1.34047 1.35143 1.35674 1.37308 1.39207 1.39329 1.43781 1.45460 1.45750 1.47495 1.47886 1.49563 1.49620 1.50787 1.51438 1.52799 1.52890 1.53748 1.54369 1.55476 1.55719 1.56874 1.57245 1.57718 1.58018 1.58831 1.59281 1.59942 1.60136 1.60337 1.60552 1.61657 1.61692 1.62543 1.63720 1.63813 1.64743 1.65176 1.65867 1.66076 1.66799 1.67654 1.68641 1.68740 1.69386 1.70051 1.70542 1.70826 1.71493 1.71707 1.73717 1.74244 1.75164 1.75751 1.76048 1.76214 1.77404 1.77924 1.78387 1.78797 1.78961 1.79571 1.79676 1.80510 1.80737 1.81893 1.82989 1.83448 1.83981 1.84856 1.86074 1.86816 1.87242 1.87904 1.89363 1.91058 1.92552 1.93473 1.94142 1.94613 1.95912 1.96523 1.97773 1.98624 1.98906 1.99846 2.00298 2.00753 2.02741 2.02807 2.04575 2.05043 2.06046 2.06223 2.07353 2.07961 2.08243 2.09303 2.10231 2.11661 2.12368 2.13465 2.13888 2.16174 2.16466 2.18234 2.20572 2.21400 2.22126 2.22788 2.23929 2.25534 2.26197 2.27072 2.27645 2.29012 2.29740 2.31627 2.32350 2.34935 2.35622 2.36426 2.37677 2.38188 2.39019 2.40326 2.42279 2.43182 2.43863 2.44450 2.45063 2.46270 2.47103 2.47655 2.48011 2.49749 2.52261 2.52712 2.53141 2.53911 2.55494 2.56688 2.57366 2.58230 2.59535 2.60325 2.60681 2.61579 2.62383 2.63891 2.64463 2.64912 2.64992 2.66387 2.67018 2.67438 2.68233 2.69193 2.70790 2.71086 2.72422 2.72975 2.73427 2.74292 2.75043 2.75145 2.76104 2.77018 2.78348 2.78666 2.78958 2.80171 2.80372 2.81336 2.82403 2.82988 2.83564 2.84386 2.84899 2.85736 2.85938 2.86597 2.87238 2.88805 2.89353 2.90806 2.91815 2.92098 2.94217 2.95065 2.96306 2.96861 2.97155 2.97913 2.99242 3.00339 3.01113 3.02856 3.03678 3.04134 3.06581 3.06609 3.08650 3.10761 3.11645 3.13400 3.15519 3.17161 3.18210 3.19283 3.21165 3.22927 3.25252 3.27476 3.28820 3.31040 3.34718 3.38299 3.40180 3.41426 3.44440 3.46301 3.50365 3.52380 3.52764 3.57786 3.58381 3.59911 3.64906 3.70707 3.72708 3.76893 3.79311 3.81159 3.82187 3.82229 3.84004 3.84523 3.86278 3.87660 3.88743 3.89650 3.99137 4.01385 4.02270 4.03915 4.04743 4.06662 4.07195 4.09987 4.15017 4.15614 4.17019 4.19752 4.21060 4.27147 4.34200 4.40978 4.41817 4.56124 4.57269 4.84736 5.12993 5.13561 5.21197 5.33014 5.54317 5.63506 5.90501 7.97909 9.76882 17.35057 17.48762 17.52013 23.57263 23.72979 23.77500 23.85620 23.88293 23.88625 23.89508 23.91954 23.92485 23.93793 23.95311 23.95407 23.96562 23.98394 24.01846 24.08009 24.09772 24.10509 24.19297 25.80677 26.04164 26.55772 35.53270 35.59525 49.92097 49.96812 189.15420 215.75985 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 0.536671 0.260696 -0.011844 -0.196993 -0.069232 0.013913 -0.303959 0.048829 -0.768012 -0.355066 0.266763 -0.171322 -0.759540 -0.640007 -0.075059 -0.077358 -0.490727 1.308279 -0.681387 -0.775607 0.443853 -0.702127 -0.419323 0.179860 -0.376075 0.149156 0.148567 0.122200 0.139657 0.164240 0.167245 0.138236 0.150480 0.171248 0.174315 0.140139 0.141949 0.236601 0.244127 0.139694 0.145610 0.143994 0.179553 0.170148 0.209517 0.171479 0.170328 0.196289 -0.00000 -2.10633880e+00 2.27998377e+00 -1.01921814e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3538 5.7951 -2.5906 8.3041 -167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752 0.5269 -4.0417 3.5148 15.3173 -7.5161 1.1752 -33.8432 99.5237 -6.1526 -53.8224 109.1389 -34.7385 0.5540 -1.6170 3.6115 12.6294 -14116.1582 -3477.3950 -914.0114 339.4424 -138.2997 23.7016 3.9385 13.4156 -5.8163 -3074.0984 -2481.9274 -740.6359 59.7084 -27.9324 -0.7473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1856.5859256 2.661E-9 5.983E-6 -7.2991705,4.7476159,2.5515546,11.1349198,0.2757718,2.1110512 C01 [X(C19H23Cl1N2O2S1)] 2.7699229 -1.7324297 -0.0030456 -0.000011159 -0.000008645 -0.000003690 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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:-6.3758,-.9829,-.1452;.8782,-3.0151,.1207;-1.4009,-2.0098,-.4828;-.5808,-1.2524,1.5008;-3.1882,1.1757,-.5692;-4.45,.7637,-.4208;3.9779,.9056,2.0219;4.76,1.218,.7421;3.5939,-.5717,2.1885;5.0329,2.7128,.5585;2.6249,-1.0559,1.1022;5.7525,3.0425,-.7521;2.0741,-2.446,1.4041;6.0015,4.5409,-.9361;-.46,-1.9438,.5235;-2.4264,-1.0757,-.4527;-2.1744,.3062,-.6012;-.8153,.8676,-.7831;.061,.3293,-1.7345;-.4017,1.9546,-.002;-3.7148,-1.5211,-.3136;1.3262,.8848,-1.9121;.8692,2.4967,-.1742;1.733,1.9679,-1.1341;-4.6944,-.5269,-.3142;3.061,1.5091,2.0355;4.5703,1.2231,2.8882;4.2054,.8558,-.1294;5.7102,.6682,.7537;3.1237,-.7075,3.1694;4.496,-1.1959,2.1842;5.626,3.0858,1.4037;4.0792,3.2561,.5886;1.7975,-.3452,1.0247;3.1208,-1.0726,.1286;6.7072,2.5035,-.7863;5.1553,2.6649,-1.5914;2.8581,-3.2065,1.3923;1.5679,-2.4906,2.3692;5.0581,5.0972,-.9369;6.5135,4.7511,-1.88;6.6201,4.9392,-.1248;-.2503,-.5121,-2.3416;-1.0711,2.3599,.7472;-3.9438,-2.5709,-.1927;1.9951,.4672,-2.6556;1.1876,3.3287,.4432;2.7208,2.3924,-1.267; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization pyridate CONF20 water 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:-6.3758,-.9829,-.1452;.8782,-3.0151,.1207;-1.4009,-2.0098,-.4828;-.5808,-1.2524,1.5008;-3.1882,1.1757,-.5692;-4.45,.7637,-.4208;3.9779,.9056,2.0219;4.76,1.218,.7421;3.5939,-.5717,2.1885;5.0329,2.7128,.5585;2.6249,-1.0559,1.1022;5.7525,3.0425,-.7521;2.0741,-2.446,1.4041;6.0015,4.5409,-.9361;-.46,-1.9438,.5235;-2.4264,-1.0757,-.4527;-2.1744,.3062,-.6012;-.8153,.8676,-.7831;.061,.3293,-1.7345;-.4017,1.9546,-.002;-3.7148,-1.5211,-.3136;1.3262,.8848,-1.9121;.8692,2.4967,-.1742;1.733,1.9679,-1.1341;-4.6944,-.5269,-.3142;3.061,1.5091,2.0355;4.5703,1.2231,2.8882;4.2054,.8558,-.1294;5.7102,.6682,.7537;3.1237,-.7075,3.1694;4.496,-1.1959,2.1842;5.626,3.0857,1.4037;4.0792,3.2561,.5886;1.7975,-.3452,1.0247;3.1208,-1.0726,.1286;6.7072,2.5035,-.7863;5.1553,2.6649,-1.5914;2.8581,-3.2065,1.3923;1.5679,-2.4906,2.3692;5.0581,5.0972,-.9369;6.5135,4.7511,-1.88;6.6201,4.9392,-.1248;-.2503,-.5121,-2.3416;-1.0711,2.3599,.7472;-3.9438,-2.5709,-.1927;1.9951,.4672,-2.6556;1.1876,3.3287,.4432;2.7208,2.3924,-1.267; Optimization pyridate CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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/water/CONF20/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 1.7504 1.8442 1.7609 1.3792 1.3875 1.2033 1.3356 1.336 1.3179 1.5321 1.5354 1.0977 1.0965 1.5305 1.0946 1.0978 1.534 1.0963 1.097 1.531 1.0979 1.098 1.5255 1.0934 1.0928 1.53 1.0969 1.0971 1.0923 1.0907 1.0952 1.0943 1.0952 1.4125 1.3703 1.4816 1.401 1.401 1.3932 1.0832 1.3924 1.0833 1.3957 1.0812 1.3942 1.0838 1.3954 1.0839 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 98.387 117.1419 121.2587 119.0906 114.4871 108.9456 108.9718 108.59 109.1445 106.3942 112.9785 109.8099 109.323 108.5405 109.6324 106.3385 112.6289 108.874 109.9652 108.879 109.6992 106.6034 113.3799 109.6206 108.9708 109.3882 108.9724 106.2592 112.0601 108.8471 110.4303 109.4556 109.0392 106.8686 112.9752 109.2679 108.9585 109.622 109.4902 106.3061 112.188 104.0665 107.5947 111.9095 112.3278 108.3119 110.9401 111.5937 111.0411 107.7497 107.5964 107.7442 108.8103 127.7111 123.4785 121.6346 118.571 119.7672 119.9169 116.9033 123.1772 120.7667 119.758 119.4741 120.0933 119.9518 119.9505 120.1717 119.5627 120.2584 115.3592 121.7444 122.8859 120.2386 119.6223 120.1384 120.1691 119.7687 120.0617 119.8452 120.1303 120.0218 116.1697 119.2508 124.5754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -71.5574 167.2692 52.4816 168.553 -11.5814 -169.8369 10.2907 64.0867 -117.8177 -0.5101 -1.1303 179.423 -179.1732 1.5649 175.6665 54.3444 -61.9616 53.8832 -67.4389 176.2551 -61.8104 176.8675 60.5615 -64.3101 174.8269 58.3724 57.6675 -63.1955 -179.65 173.2606 52.3975 -64.057 -177.1082 60.3393 -55.5644 -55.0708 -177.6233 66.473 60.6931 -61.8594 -177.7631 -170.6352 -49.4319 67.5913 -49.775 71.4283 -171.5486 66.5333 -172.2634 -55.2403 179.1163 -58.5673 57.1908 -58.2025 64.1138 179.8719 57.5734 179.8898 -64.3522 178.6543 -64.7975 57.2941 57.8023 174.3505 -63.5579 -58.7788 57.7694 179.8611 -59.6636 -179.8301 59.9415 178.2185 58.052 -62.1764 61.9627 -58.2038 -178.4321 179.8795 -0.71 1.8063 -178.7833 -178.9601 2.1886 -0.828 -179.6793 -131.6749 47.9219 48.8981 -131.505 178.7376 -0.4975 -0.8604 179.9044 -179.4148 1.5617 0.1873 -178.8362 0.765 -179.5301 -179.9999 -0.2949 0.5848 -179.1397 179.6014 -0.123 179.9059 -0.8533 -1.2574 177.9834 0.0092 179.4105 -179.6942 -0.2929 -0.6847 179.9133 179.039 -0.363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00254 0.00259 0.00301 0.00338 0.00371 0.00480 0.00828 0.00884 0.01528 0.01552 0.01714 0.01760 0.01810 0.02091 0.02297 0.02365 0.02423 0.02561 0.02656 0.02766 0.02853 0.02871 0.03074 0.03232 0.03323 0.03430 0.03584 0.03672 0.03759 0.03781 0.03801 0.03868 0.03905 0.03944 0.03959 0.04146 0.04285 0.04330 0.04474 0.04523 0.04994 0.05353 0.06913 0.06988 0.07144 0.07272 0.07408 0.07453 0.08840 0.08880 0.09525 0.10587 0.10743 0.10873 0.11404 0.11737 0.11939 0.11977 0.12174 0.12349 0.12664 0.12867 0.13509 0.13533 0.13581 0.14526 0.14892 0.15639 0.15966 0.16646 0.17216 0.18081 0.18720 0.18957 0.19257 0.19322 0.19473 0.20056 0.20099 0.20617 0.20940 0.21583 0.22467 0.22501 0.22978 0.24695 0.25522 0.26886 0.27086 0.27502 0.27903 0.28114 0.28301 0.29096 0.30126 0.30715 0.31168 0.31716 0.31811 0.31938 0.31946 0.32120 0.32234 0.32671 0.32721 0.32810 0.32934 0.32999 0.33074 0.33200 0.33578 0.33664 0.33770 0.33987 0.34109 0.34371 0.35588 0.35734 0.35901 0.35948 0.36117 0.36674 0.38500 0.40516 0.40879 0.41336 0.42280 0.43376 0.46011 0.46112 0.49128 0.50139 0.50773 0.53817 0.60162 0.82641 2.04937 Angle between quadratic step and forces= 76.22 degrees. 1 2 0.00048879 0.00000010 0.00000004 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 3.30772 3.48505 3.32768 2.60635 2.62205 2.27389 2.52388 2.52459 2.49050 2.89516 2.90153 2.07442 2.07211 2.89229 2.06854 2.07463 2.89892 2.07169 2.07298 2.89325 2.07469 2.07495 2.88275 2.06630 2.06502 2.89133 2.07286 2.07325 2.06406 2.06120 2.06967 2.06785 2.06959 2.66929 2.58941 2.79988 2.64756 2.64757 2.63271 2.04696 2.63127 2.04717 2.63752 2.04327 2.63468 2.04813 2.63688 2.04823 2.04713 1.71718 2.04451 2.11636 2.07852 1.99818 1.90146 1.90192 1.89525 1.90493 1.85693 1.97185 1.91654 1.90805 1.89439 1.91345 1.85596 1.96575 1.90021 1.91925 1.90030 1.91461 1.86058 1.97885 1.91324 1.90190 1.90918 1.90193 1.85457 1.95582 1.89974 1.92737 1.91036 1.90309 1.86521 1.97179 1.90708 1.90169 1.91326 1.91096 1.85539 1.95805 1.81630 1.87788 1.95319 1.96049 1.89040 1.93627 1.94768 1.93803 1.88059 1.87791 1.88049 1.89910 2.22898 2.15511 2.12292 2.06945 2.09033 2.09295 2.04035 2.14985 2.10778 2.09017 2.08522 2.09602 2.09355 2.09353 2.09739 2.08676 2.09890 2.01340 2.12484 2.14476 2.09856 2.08780 2.09681 2.09735 2.09036 2.09547 2.09169 2.09667 2.09478 2.02754 2.08132 2.17425 -1.24891 2.91940 0.91598 2.94181 -0.20213 -2.96421 0.17961 1.11852 -2.05631 -0.00890 -0.01973 3.13152 -3.12716 0.02731 3.06596 0.94849 -1.08143 0.94044 -1.17703 3.07623 -1.07880 3.08692 1.05700 -1.12242 3.05130 1.01879 1.00649 -1.10297 -3.13548 3.02397 0.91451 -1.11801 -3.09112 1.05312 -0.96978 -0.96117 -3.10011 1.16017 1.05929 -1.07965 -3.10255 -2.97815 -0.86275 1.17969 -0.86874 1.24666 -2.99409 1.16123 -3.00656 -0.96412 3.12617 -1.02219 0.99817 -1.01583 1.11900 3.13936 1.00485 3.13967 -1.12316 3.11811 -1.13093 0.99997 1.00884 3.04299 -1.10929 -1.02588 1.00827 3.13917 -1.04133 -3.13863 1.04618 3.11050 1.01320 -1.08518 1.08145 -1.01585 -3.11423 3.13949 -0.01239 0.03153 -3.12036 -3.12344 0.03820 -0.01445 -3.13600 -2.29816 0.83640 0.85343 -2.29520 3.11956 -0.00868 -0.01502 3.13992 -3.13138 0.02726 0.00327 -3.12128 0.01335 -3.13339 -3.14159 -0.00515 0.01021 -3.12658 3.13464 -0.00215 3.13995 -0.01489 -0.02195 3.10640 0.00016 3.13130 -3.13626 -0.00511 -0.01195 3.14008 3.12482 -0.00634 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -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 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2.08676 2.09891 2.01337 2.12487 2.14476 2.09855 2.08780 2.09682 2.09734 2.09036 2.09547 2.09170 2.09668 2.09476 2.02756 2.08127 2.17429 -1.24898 2.91935 0.91592 2.94175 -0.20214 -2.96427 0.17951 1.11862 -2.05631 -0.00893 -0.01968 3.13149 -3.12711 0.02728 3.06635 0.94888 -1.08103 0.94082 -1.17665 3.07663 -1.07843 3.08729 1.05738 -1.12225 3.05148 1.01897 1.00667 -1.10280 -3.13531 3.02416 0.91470 -1.11782 -3.09108 1.05318 -0.96973 -0.96113 -3.10006 1.16022 1.05932 -1.07961 -3.10251 -2.97828 -0.86284 1.17959 -0.86887 1.24657 -2.99418 1.16110 -3.00665 -0.96421 3.12630 -1.02207 0.99829 -1.01570 1.11911 3.13946 1.00496 3.13978 -1.12306 3.11775 -1.13132 0.99962 1.00845 3.04258 -1.10967 -1.02627 1.00785 3.13879 -1.04122 -3.13852 1.04629 3.11062 1.01332 -1.08506 1.08157 -1.01573 -3.11411 3.13938 -0.01242 0.03152 -3.12028 -3.12339 0.03826 -0.01450 -3.13603 -2.29812 0.83646 0.85339 -2.29521 3.11961 -0.00867 -0.01500 3.13991 -3.13141 0.02721 0.00327 -3.12130 0.01333 -3.13341 -3.14157 -0.00513 0.01019 -3.12659 3.13464 -0.00215 3.13993 -0.01483 -0.02197 3.10645 0.00016 3.13129 -3.13626 -0.00513 -0.01194 3.14011 3.12483 -0.00630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002617 0.000489 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.138604e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 704 A 704 1115 729 100 100 2479.8593892171 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 -0.0576868106 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.538061 0.000000 5.091006 2.563074 0.000000 6.030310 2.672264 2.276204 0.000000 3.872965 5.880034 3.653661 4.120595 0.000000 2.614471 6.554635 4.122313 4.767405 1.335579 0.000000 10.745295 5.347337 6.610901 5.070446 7.624937 8.775845 0.000000 11.385867 5.776970 7.062294 5.933162 8.055797 9.294236 1.532055 0.000000 10.247503 4.197742 5.843994 4.285372 7.527021 8.561338 1.535426 2.579686 0.000000 12.013043 7.089556 8.048706 6.937162 8.439332 9.730570 2.553535 1.530536 3.938945 0.000000 9.087086 2.802339 4.430548 3.236375 6.447194 7.462249 2.554084 3.139841 1.534040 4.505177 0.000000 12.793309 7.823994 8.761855 7.976977 9.135399 10.459151 3.925622 2.558593 5.135049 1.531040 5.478750 0.000000 8.714493 1.844210 3.978221 2.912489 6.686007 7.496441 3.903741 4.591006 2.537364 6.006900 1.525487 6.950084 0.000000 13.577018 9.190069 9.895090 9.100907 9.793380 11.125013 5.104879 3.924163 6.457366 2.552216 6.846839 1.530028 8.349703 0.000000 6.030543 1.760935 1.379219 1.203290 4.285844 4.913516 5.482608 6.106844 4.592317 7.201234 3.261954 8.067602 2.729352 9.270002 0.000000 3.962438 3.874426 1.387530 2.693338 2.379569 2.734830 7.145901 7.637626 6.593537 8.427166 5.285316 9.162102 5.057709 10.139482 2.360833 0.000000 4.418356 4.568496 2.444676 3.063909 1.335955 2.328149 6.714912 7.121914 6.467366 7.686488 5.271677 8.387238 5.444807 9.213541 3.044165 1.412529 0.000000 5.894939 4.331323 2.951707 3.124998 2.402356 3.654164 5.553736 5.790800 5.508489 6.277496 4.369153 6.918658 4.910458 7.745033 3.120504 2.545785 1.481633 0.000000 6.758736 3.910873 3.029136 3.658043 3.554102 4.718449 5.457516 5.385547 5.355701 5.971531 4.066909 6.381228 4.648235 7.325596 3.246141 3.131182 2.506362 1.401028 0.000000 6.658820 5.133375 4.116603 3.546169 2.948464 4.240574 4.937291 5.266809 5.210123 5.515807 4.409377 6.294459 5.241390 6.968630 3.934143 3.672248 2.493743 1.401035 2.420202 0.000000 2.720163 4.849376 2.370947 3.631281 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5.920814 5.152177 5.524538 5.767367 4.639973 3.401884 3.874038 2.147608 6.937354 3.396946 1.083874 2.153392 7.073727 3.058703 4.674802 3.943278 5.256224 5.241244 5.869233 4.547626 2.896165 3.769265 4.817375 5.714782 4.508052 6.811670 6.141502 4.473569 5.982132 5.694546 4.957232 2.476442 7.844816 4.294541 0.000000 9.767245 5.878917 6.081350 5.643188 6.073192 7.401932 3.821995 3.094220 4.635593 2.963334 4.184843 3.143136 5.564463 3.935566 5.668001 6.259728 5.362641 3.881136 3.398419 3.397301 7.592150 2.152592 2.152490 1.083295 8.025861 3.435515 4.696169 2.420595 3.999115 5.427111 5.285670 4.006798 2.456596 3.687660 3.756839 4.016900 2.471122 6.199824 6.196379 3.590023 4.508267 4.795373 4.291577 4.293732 8.378832 2.482177 2.480338 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:6.6431,-.8486,.5209;.3496,2.9896,-1.0548;2.2419,1.266,-.9198;1.1294,1.536,1.0476;2.9755,-2.081,.3485;4.2935,-1.9948,.547;-3.8904,1.0151,1.5371;-4.6639,.4754,.3298;-3.0836,2.2912,1.2574;-5.3695,-.852,.6171;-1.9589,2.067,.2386;-6.0872,-1.4351,-.6031;-1.0269,3.2707,.14;-6.7711,-2.7723,-.3112;1.2754,1.8263,-.111;2.931,.1715,-.4175;2.2779,-1.048,-.1321;.8236,-1.2538,-.3269;.2029,-.8897,-1.529;.0589,-1.8266,.6978;4.2849,.2771,-.2347;-1.1606,-1.1136,-1.707;-1.3062,-2.0351,.5194;-1.9174,-1.6859,-.6854;4.9137,-.87,.2519;-3.203,.2383,1.8963;-4.595,1.2072,2.355;-3.9814,.3313,-.5138;-5.4007,1.2225,.0069;-2.6453,2.6469,2.1972;-3.7511,3.0861,.9023;-6.0906,-.717,1.434;-4.6296,-1.579,.9773;-1.3845,1.185,.5349;-2.3755,1.8569,-.7495;-6.8292,-.7133,-.9658;-5.3611,-1.565,-1.4153;-1.5402,4.1528,-.2492;-.5813,3.5296,1.1013;-6.0434,-3.5195,.0229;-7.2738,-3.1696,-1.1982;-7.5224,-2.6656,.4785;.7864,-.4448,-2.3258;.5337,-2.0913,1.6349;4.8164,1.1964,-.4381;-1.6314,-.836,-2.6429;-1.8942,-2.4659,1.3216;-2.9793,-1.8504,-.8221; 0.3420058 0.0926907 0.0790161 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= 1.01D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 7.42D-07 NBFU= 702 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 -1856.58592560195 -1856.58592560195 0.000000000001 -1856.58592560 2 1.850599693351e+03 -9.321452325604e+03 3.134455635058e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14900 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= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.02D-14 1.00D-09 XBig12= 3.66D+02 9.05D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.02D-14 1.00D-09 XBig12= 5.80D+01 1.64D+00. 144 vectors produced by pass 2 Test12= 6.02D-14 1.00D-09 XBig12= 5.58D-01 8.35D-02. 144 vectors produced by pass 3 Test12= 6.02D-14 1.00D-09 XBig12= 4.03D-03 4.65D-03. 144 vectors produced by pass 4 Test12= 6.02D-14 1.00D-09 XBig12= 1.55D-05 4.18D-04. 120 vectors produced by pass 5 Test12= 6.02D-14 1.00D-09 XBig12= 3.94D-08 1.99D-05. 44 vectors produced by pass 6 Test12= 6.02D-14 1.00D-09 XBig12= 6.31D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 6.02D-14 1.00D-09 XBig12= 7.93D-14 2.79D-08. 1 vectors produced by pass 8 Test12= 6.02D-14 1.00D-09 XBig12= 7.96D-17 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 402.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 502.272 -0.303 358.009 18.585 -37.887 346.145 502.897 -1.434 377.488 19.378 -53.624 381.209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63720.200S 2023-04-27T16:00:48.000 -101.57470 -88.87746 -19.20977 -19.14843 -14.37364 -14.37325 -10.35144 -10.29256 -10.28626 -10.25052 -10.22431 -10.20492 -10.19947 -10.18435 -10.18369 -10.17969 -10.17928 -10.17891 -10.16318 -10.15775 -10.15426 -10.15363 -10.15123 -10.15014 -10.14838 -9.48937 -7.96398 -7.25404 -7.24428 -7.24366 -5.92774 -5.92343 -5.91853 -1.15051 -1.06883 -1.05131 -0.91169 -0.87701 -0.85408 -0.82937 -0.82254 -0.80085 -0.77607 -0.76243 -0.75585 -0.74189 -0.71025 -0.69019 -0.67820 -0.63866 -0.62085 -0.61329 -0.60609 -0.59638 -0.57091 -0.56598 -0.56133 -0.53952 -0.52530 -0.51623 -0.49926 -0.48159 -0.47937 -0.47507 -0.47035 -0.46253 -0.45705 -0.45096 -0.43926 -0.43441 -0.43282 -0.42861 -0.42702 -0.40981 -0.40321 -0.39663 -0.39090 -0.37865 -0.37375 -0.37172 -0.36839 -0.36489 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0.82931 0.83784 0.84020 0.84369 0.84495 0.85065 0.85821 0.86704 0.87314 0.87521 0.88458 0.89073 0.89170 0.89674 0.90092 0.90747 0.90966 0.91569 0.91936 0.92468 0.92793 0.93769 0.93937 0.94927 0.95355 0.96060 0.96316 0.97302 0.97563 0.98786 1.00166 1.00918 1.01735 1.01852 1.02170 1.02495 1.03533 1.03972 1.04630 1.05869 1.06043 1.07095 1.07430 1.08131 1.09237 1.10664 1.11788 1.12445 1.12937 1.13564 1.14053 1.14791 1.15439 1.16396 1.16898 1.18368 1.18871 1.20584 1.21391 1.23433 1.23817 1.25833 1.26703 1.26901 1.27663 1.27996 1.29801 1.30661 1.31509 1.32767 1.33031 1.34047 1.35143 1.35674 1.37308 1.39207 1.39329 1.43781 1.45460 1.45750 1.47495 1.47886 1.49563 1.49620 1.50787 1.51438 1.52799 1.52890 1.53748 1.54369 1.55476 1.55719 1.56874 1.57245 1.57718 1.58018 1.58831 1.59281 1.59942 1.60136 1.60337 1.60552 1.61657 1.61692 1.62543 1.63720 1.63813 1.64743 1.65176 1.65867 1.66076 1.66799 1.67654 1.68641 1.68740 1.69386 1.70051 1.70542 1.70826 1.71493 1.71707 1.73717 1.74244 1.75164 1.75751 1.76048 1.76214 1.77404 1.77924 1.78387 1.78797 1.78961 1.79571 1.79676 1.80510 1.80737 1.81893 1.82989 1.83448 1.83981 1.84856 1.86074 1.86816 1.87242 1.87904 1.89363 1.91058 1.92552 1.93473 1.94142 1.94613 1.95912 1.96523 1.97773 1.98624 1.98906 1.99846 2.00298 2.00753 2.02741 2.02807 2.04575 2.05043 2.06046 2.06223 2.07353 2.07961 2.08243 2.09303 2.10231 2.11661 2.12368 2.13465 2.13888 2.16174 2.16466 2.18234 2.20572 2.21400 2.22126 2.22788 2.23929 2.25534 2.26197 2.27072 2.27645 2.29012 2.29740 2.31627 2.32350 2.34935 2.35622 2.36426 2.37677 2.38188 2.39019 2.40326 2.42279 2.43182 2.43863 2.44450 2.45063 2.46270 2.47103 2.47655 2.48011 2.49749 2.52261 2.52712 2.53141 2.53911 2.55494 2.56688 2.57366 2.58230 2.59535 2.60325 2.60681 2.61579 2.62383 2.63891 2.64463 2.64912 2.64992 2.66387 2.67018 2.67438 2.68233 2.69193 2.70790 2.71086 2.72422 2.72975 2.73427 2.74292 2.75043 2.75145 2.76104 2.77018 2.78348 2.78666 2.78958 2.80171 2.80372 2.81336 2.82403 2.82988 2.83564 2.84386 2.84899 2.85736 2.85938 2.86597 2.87238 2.88805 2.89353 2.90806 2.91815 2.92098 2.94217 2.95065 2.96306 2.96861 2.97155 2.97913 2.99242 3.00339 3.01113 3.02856 3.03678 3.04134 3.06581 3.06609 3.08650 3.10761 3.11645 3.13400 3.15519 3.17161 3.18210 3.19283 3.21165 3.22927 3.25252 3.27476 3.28820 3.31040 3.34718 3.38299 3.40180 3.41426 3.44440 3.46301 3.50365 3.52380 3.52764 3.57786 3.58381 3.59911 3.64906 3.70707 3.72708 3.76893 3.79311 3.81159 3.82187 3.82229 3.84004 3.84523 3.86278 3.87660 3.88743 3.89650 3.99137 4.01385 4.02270 4.03915 4.04743 4.06662 4.07195 4.09987 4.15017 4.15614 4.17019 4.19752 4.21060 4.27147 4.34200 4.40978 4.41817 4.56124 4.57269 4.84736 5.12993 5.13561 5.21197 5.33014 5.54317 5.63506 5.90501 7.97909 9.76882 17.35057 17.48762 17.52013 23.57263 23.72979 23.77500 23.85620 23.88293 23.88625 23.89508 23.91954 23.92485 23.93793 23.95311 23.95407 23.96562 23.98394 24.01846 24.08009 24.09772 24.10509 24.19297 25.80677 26.04164 26.55772 35.53270 35.59525 49.92097 49.96812 189.15420 215.75985 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 0.536671 0.260696 -0.011844 -0.196993 -0.069232 0.013913 -0.303959 0.048829 -0.768012 -0.355066 0.266763 -0.171322 -0.759540 -0.640007 -0.075059 -0.077358 -0.490727 1.308279 -0.681387 -0.775607 0.443853 -0.702127 -0.419323 0.179860 -0.376075 0.149156 0.148567 0.122200 0.139657 0.164240 0.167245 0.138236 0.150480 0.171248 0.174315 0.140139 0.141949 0.236601 0.244127 0.139694 0.145610 0.143994 0.179553 0.170148 0.209517 0.171479 0.170328 0.196289 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 0.536671 0.260696 -0.011844 -0.196993 -0.069232 0.013913 -0.006236 0.310686 -0.436528 -0.066350 0.612326 0.110767 -0.278813 -0.210708 -0.075059 -0.077358 -0.490727 1.308279 -0.501834 -0.605459 0.653370 -0.530648 -0.248996 0.376150 -0.376075 0.00000 -2.10633886e+00 2.27998375e+00 -1.01921815e+00 5.02272483e+02 -3.02697157e-01 3.58008758e+02 1.85854128e+01 -3.78867096e+01 3.46145373e+02 -6.0905 -0.0018 -0.0016 -0.0004 3.8074 7.9150 16.8415 28.9033 41.6729 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6245 28.8799 41.6511 42.4835 54.4615 63.0600 72.4938 76.8625 84.5524 98.7278 117.8767 125.6770 143.6092 148.8660 173.5458 182.3036 195.3034 201.8647 218.8022 252.5524 256.7901 259.9043 270.2655 285.8351 304.5807 341.9228 391.4011 411.3642 413.7768 419.8539 457.1181 470.9820 493.8948 520.4277 529.0824 563.6806 603.5737 629.1055 643.9899 653.5011 690.9514 698.7770 716.1014 738.6875 745.8435 749.0434 764.3249 766.5184 796.8178 821.4764 849.0334 858.5040 860.9359 898.1043 927.0337 934.2045 937.0255 953.6610 958.4673 998.7596 1013.3992 1017.4802 1019.8054 1024.3629 1025.5316 1038.9782 1046.0675 1057.1149 1059.7334 1070.8304 1083.3505 1105.8833 1116.5974 1122.2411 1138.9955 1153.3225 1181.7805 1193.2495 1204.7599 1229.9023 1230.3872 1264.0399 1271.9286 1286.2396 1290.2431 1303.3997 1311.6936 1324.8061 1330.5725 1340.1242 1345.0978 1352.1109 1356.2215 1364.8482 1386.4792 1401.4780 1402.2351 1406.6375 1420.7999 1450.8103 1466.2394 1467.9439 1470.7143 1473.9627 1480.0186 1480.3499 1488.8072 1491.0937 1498.6954 1523.4438 1551.2789 1608.3855 1616.0162 1638.1280 1710.0331 2990.9280 2995.8026 2999.8577 3002.6969 3004.6907 3011.4586 3013.9649 3029.7537 3034.1294 3037.7647 3044.8159 3058.8663 3069.2635 3070.9652 3075.6496 3085.9457 3124.9178 3175.6347 3180.1350 3193.1791 3196.3540 3203.2017 3228.9095 5.0984 4.5444 5.1772 5.6065 4.9455 4.7425 4.2483 2.6785 3.4128 4.2523 6.3083 2.6109 2.6606 3.3997 2.4945 3.7539 6.1485 4.1829 2.7896 2.1678 1.5708 3.6118 6.8980 5.8728 6.3397 3.5955 4.0461 4.4378 3.9584 3.1385 6.5658 7.0347 9.0968 2.7286 6.1536 4.5004 9.3808 6.6605 8.4536 11.8954 8.0098 4.3799 1.7648 1.1650 2.9338 1.4464 1.3037 2.2432 3.4347 1.3640 2.9207 1.5921 1.2488 2.0188 2.1038 4.2722 1.9358 1.4054 1.5671 1.3777 6.1649 2.2442 7.2364 1.3191 2.1474 4.3115 4.8395 2.1812 2.1048 2.1355 2.2055 1.6990 2.0854 1.4598 1.9044 6.7610 1.1014 1.5641 1.1535 7.3278 1.4350 1.2757 1.2789 2.5259 1.2523 1.2340 4.5576 1.1698 1.0809 1.2602 4.7111 1.2131 1.1117 1.7220 1.4656 1.3033 1.3923 1.5500 4.3683 1.0920 1.0709 1.0761 2.2235 1.0764 1.0782 1.0397 1.0971 1.0894 1.0981 2.4548 7.0755 7.9194 5.8332 5.4907 12.7880 1.0579 1.0623 1.0633 1.0651 1.0635 1.0365 1.0950 1.0924 1.1021 1.1031 1.0616 1.0966 1.0588 1.1028 1.1015 1.1040 1.1078 1.0871 1.0890 1.0921 1.0941 1.0979 1.0962 0.0008 0.0022 0.0053 0.0060 0.0086 0.0111 0.0132 0.0093 0.0144 0.0244 0.0516 0.0243 0.0323 0.0444 0.0443 0.0735 0.1382 0.1004 0.0787 0.0815 0.0610 0.1437 0.2969 0.2827 0.3465 0.2477 0.3652 0.4425 0.3993 0.3260 0.8083 0.9194 1.3074 0.4354 1.0149 0.8425 2.0135 1.5531 2.0656 2.9931 2.2530 1.2600 0.5332 0.3745 0.9616 0.4781 0.4487 0.7765 1.2849 0.5423 1.2405 0.6914 0.5453 0.9594 1.0652 2.1968 1.0014 0.7530 0.8482 0.8097 3.7303 1.3689 4.4341 0.8155 1.3307 2.7422 3.1201 1.4361 1.3927 1.4427 1.5251 1.2242 1.5319 1.0832 1.4556 5.2986 0.9063 1.3121 0.9865 6.5308 1.2799 1.2009 1.2190 2.4621 1.2283 1.2352 4.6201 1.2097 1.1275 1.3335 5.0220 1.3067 1.2048 1.8899 1.6600 1.5082 1.6129 1.8069 5.1955 1.3542 1.3564 1.3662 2.8336 1.3778 1.3915 1.3424 1.4328 1.4270 1.4532 3.3568 10.0320 12.0705 8.9754 8.6811 22.0325 5.5757 5.6172 5.6380 5.6578 5.6568 5.5384 5.8608 5.9082 5.9777 5.9974 5.7988 6.0456 5.8769 6.1277 6.1393 6.1945 6.3737 6.4590 6.4887 6.5609 6.5859 6.6371 6.7339 0.1841 0.0844 1.3392 0.1501 0.8475 0.4958 0.6956 1.7982 2.9290 1.2593 0.8798 0.5355 0.1714 1.0282 1.1629 1.8866 0.3733 8.5917 2.3074 0.2653 0.9170 4.9915 7.7024 2.0704 3.6629 3.8538 3.5340 2.3064 0.1346 0.5778 0.6216 7.5518 16.3641 1.0359 22.0135 32.7753 3.9443 0.4520 9.0333 39.7034 17.0518 39.2216 97.6507 16.3337 18.5236 22.3238 10.6340 49.9116 35.2151 3.3112 2.3807 1.4081 0.6206 5.2720 42.7219 20.9448 11.1726 5.5756 0.5436 0.4465 6.9143 29.6412 137.1446 7.4392 16.7698 605.9425 857.1795 34.3931 9.3121 3.2099 3.0921 25.3900 79.4692 5.0214 2.9207 159.5813 0.1570 0.1834 2.0377 59.9859 1.0489 0.5243 2.4608 0.6841 0.6036 4.6706 16.0520 1.2782 0.4990 1.6492 32.6241 0.7972 1.4438 13.2303 1.5976 1.9447 7.5800 1.1249 397.1037 8.4790 1.7871 0.5738 18.3016 0.6924 2.8381 10.9464 18.9245 0.8156 20.5890 0.5969 53.4759 60.5950 18.6497 8.5685 664.0645 14.7108 20.2531 9.5498 201.0923 69.7783 48.9692 18.6386 83.1968 57.7010 52.1106 22.6541 200.0375 29.6892 152.4721 80.0620 42.9707 16.0126 4.7566 6.4096 5.9364 14.5156 8.6132 11.0241 -0.06 -0.05 0.12 0.01 0.02 -0.03 0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.07 -0.00 -0.02 -0.07 -0.02 0.02 0.07 0.01 0.04 0.03 -0.01 0.08 0.03 0.03 0.00 0.12 -0.06 0.10 0.01 0.03 -0.02 0.07 -0.07 0.14 0.01 0.03 -0.03 0.18 -0.13 0.15 0.00 0.02 -0.02 -0.02 0.00 -0.00 -0.04 0.01 -0.03 -0.04 0.03 -0.08 0.01 0.05 -0.10 -0.08 0.02 -0.11 -0.02 -0.02 0.04 0.01 0.06 -0.14 -0.07 0.04 -0.16 -0.03 0.06 -0.18 -0.05 -0.03 0.06 0.09 0.03 0.03 0.09 0.01 0.07 -0.00 0.03 0.04 -0.02 -0.05 0.12 0.05 0.05 -0.01 0.01 0.01 0.01 0.17 -0.11 0.15 0.19 -0.02 0.03 0.02 0.03 -0.03 -0.00 0.04 -0.01 -0.00 -0.11 0.21 0.02 -0.00 0.08 0.01 0.03 -0.04 0.01 0.04 -0.03 0.26 -0.09 0.08 0.14 -0.14 0.18 0.24 -0.20 0.21 0.04 0.05 -0.07 -0.11 0.01 -0.10 -0.00 -0.02 0.07 0.04 0.08 -0.16 -0.10 0.04 -0.18 -0.03 0.07 -0.21 0.00 -0.07 -0.12 0.02 0.03 0.04 -0.01 0.01 0.05 -0.04 -0.00 0.04 -0.03 -0.01 0.02 -0.02 -0.03 -0.03 -0.08 0.12 -0.05 -0.00 0.04 -0.06 -0.08 0.11 -0.07 0.05 0.01 -0.04 -0.03 0.07 -0.01 0.16 -0.09 -0.06 -0.00 0.05 0.02 0.27 -0.14 -0.04 -0.02 0.01 0.05 -0.02 -0.00 0.03 -0.03 0.00 0.04 -0.03 0.01 0.06 -0.04 0.02 0.07 -0.02 -0.00 0.06 -0.01 -0.02 -0.01 -0.04 0.01 0.07 -0.02 -0.01 0.07 -0.03 -0.01 0.07 -0.01 -0.04 -0.04 -0.09 0.15 0.03 -0.13 0.15 -0.10 0.04 0.03 -0.02 -0.02 -0.01 -0.13 -0.13 0.16 -0.07 -0.07 0.09 -0.14 -0.01 0.01 -0.09 0.07 0.07 0.04 -0.06 0.07 0.04 0.02 0.06 -0.03 0.11 -0.17 -0.11 0.21 -0.05 -0.02 0.02 0.07 0.01 -0.02 0.04 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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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyridate CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2479.8593892171 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 -0.0576868106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.538061 0.000000 5.091006 2.563074 0.000000 6.030310 2.672264 2.276204 0.000000 3.872965 5.880034 3.653661 4.120595 0.000000 2.614471 6.554635 4.122313 4.767405 1.335579 0.000000 10.745295 5.347337 6.610901 5.070446 7.624937 8.775845 0.000000 11.385867 5.776970 7.062294 5.933162 8.055797 9.294236 1.532055 0.000000 10.247503 4.197742 5.843994 4.285372 7.527021 8.561338 1.535426 2.579686 0.000000 12.013043 7.089556 8.048706 6.937162 8.439332 9.730570 2.553535 1.530536 3.938945 0.000000 9.087086 2.802339 4.430548 3.236375 6.447194 7.462249 2.554084 3.139841 1.534040 4.505177 0.000000 12.793309 7.823994 8.761855 7.976977 9.135399 10.459151 3.925622 2.558593 5.135049 1.531040 5.478750 0.000000 8.714493 1.844210 3.978221 2.912489 6.686007 7.496441 3.903741 4.591006 2.537364 6.006900 1.525487 6.950084 0.000000 13.577018 9.190069 9.895090 9.100907 9.793380 11.125013 5.104879 3.924163 6.457366 2.552216 6.846839 1.530028 8.349703 0.000000 6.030543 1.760935 1.379219 1.203290 4.285844 4.913516 5.482608 6.106844 4.592317 7.201234 3.261954 8.067602 2.729352 9.270002 0.000000 3.962438 3.874426 1.387530 2.693338 2.379569 2.734830 7.145901 7.637626 6.593537 8.427166 5.285316 9.162102 5.057709 10.139482 2.360833 0.000000 4.418356 4.568496 2.444676 3.063909 1.335955 2.328149 6.714912 7.121914 6.467366 7.686488 5.271677 8.387238 5.444807 9.213541 3.044165 1.412529 0.000000 5.894939 4.331323 2.951707 3.124998 2.402356 3.654164 5.553736 5.790800 5.508489 6.277496 4.369153 6.918658 4.910458 7.745033 3.120504 2.545785 1.481633 0.000000 6.758736 3.910873 3.029136 3.658043 3.554102 4.718449 5.457516 5.385547 5.355701 5.971531 4.066909 6.381228 4.648235 7.325596 3.246141 3.131182 2.506362 1.401028 0.000000 6.658820 5.133375 4.116603 3.546169 2.948464 4.240574 4.937291 5.266809 5.210123 5.515807 4.409377 6.294459 5.241390 6.968630 3.934143 3.672248 2.493743 1.401035 2.420202 0.000000 2.720163 4.849376 2.370947 3.631281 2.759557 2.402633 8.397599 8.968775 7.783237 9.757499 6.512510 10.518952 6.108749 11.469130 3.387154 1.370254 2.407223 3.785905 4.438423 4.811897 0.000000 8.119845 4.420653 4.226009 4.455595 4.718920 5.966871 4.744213 4.352752 4.906987 4.815080 3.812993 5.058983 4.759283 6.014780 4.138118 4.478358 3.782519 2.420986 1.393170 2.789023 5.809939 0.000000 8.037393 5.519714 5.055465 4.354765 4.285378 5.599864 4.125270 4.196742 4.735115 4.233187 4.163217 4.947524 5.326656 5.576633 4.687451 4.868368 3.774163 2.421289 2.790246 1.392411 6.097181 2.413971 0.000000 8.685525 5.209162 5.105677 4.760941 5.016511 6.339441 4.015947 3.639370 4.577330 3.782754 3.865182 4.178169 5.103066 4.987921 4.781066 5.198895 4.279354 2.797845 2.416842 2.416350 6.521101 1.394214 1.395378 0.000000 1.750368 6.118362 3.615829 4.554390 2.287409 1.317914 9.094898 9.671910 8.658043 10.289705 7.473848 11.048525 7.242088 11.852033 4.543042 2.337482 2.669606 4.148665 5.036246 4.968175 1.395716 6.386991 6.333715 6.943163 0.000000 10.000996 5.375862 6.215601 4.601570 6.778589 7.937540 1.097735 2.155057 2.153416 2.742048 2.764102 4.167255 4.125027 5.164126 5.158179 6.556272 5.984064 4.835535 4.960392 4.042312 7.785370 4.356941 3.265292 3.467060 8.355429 0.000000 11.570908 6.265211 7.580943 5.881020 8.494190 9.619067 1.096515 2.154491 2.159668 2.803693 3.488221 4.237857 4.679309 5.261279 6.397291 8.087057 7.649041 6.527639 6.519395 5.797338 9.296482 5.803560 4.969746 4.978333 9.957547 1.756939 0.000000 10.739796 5.110446 6.306148 5.478098 7.413589 8.660778 2.163812 1.094624 2.790018 2.146203 2.769344 2.750063 4.218555 4.178069 5.480000 6.914930 6.420766 5.063106 4.475459 4.737991 8.271194 3.386504 3.718087 2.891136 9.008430 2.534386 3.061668 0.000000 12.231381 6.108655 7.698639 6.619934 9.010553 10.228321 2.159990 1.097846 2.841579 2.162617 3.551460 2.811828 4.831445 4.235289 6.704298 8.408431 8.008368 6.707034 6.182234 6.291355 9.734611 5.135444 5.257305 4.590320 10.527315 3.060765 2.482578 1.754876 0.000000 10.064965 4.434220 5.958760 4.099297 7.573911 8.509688 2.156019 3.503844 1.096289 4.707455 2.154869 6.029185 2.690854 7.258227 4.623041 6.637729 6.581424 5.798206 5.874005 5.438086 7.717375 5.620324 5.150641 5.254685 8.561004 2.490555 2.428737 3.807379 3.797141 0.000000 11.120607 4.544853 6.522932 5.122867 8.500178 9.521391 2.170509 2.824248 1.096976 4.267203 2.165900 5.307049 2.834937 6.701752 5.280080 7.408625 7.383025 6.424410 6.111632 6.220326 8.588431 5.581791 5.687775 5.353010 9.547383 3.065684 2.520446 3.105937 2.644932 1.758545 0.000000 12.767067 7.836354 8.882681 7.573200 9.232153 10.499871 2.802088 2.162491 4.257021 1.097881 5.123519 2.159961 6.573949 2.780846 7.944286 9.252366 8.520121 7.154994 6.958204 6.291981 10.555719 5.858958 5.046183 4.779739 11.068602 3.076394 2.605320 3.056350 2.504804 4.875224 4.496535 0.000000 11.305584 7.056450 7.675287 6.547848 7.647566 8.943093 2.754884 2.154260 4.176975 1.098019 4.579488 2.154722 6.099161 2.769527 6.902787 7.884955 7.016088 5.616367 5.487212 4.703344 9.185994 4.410858 3.385655 3.183080 9.597028 2.486415 3.108441 2.508510 3.063384 4.825293 4.747628 1.756708 0.000000 8.281273 2.964950 3.908160 2.589615 5.450846 6.507772 2.704160 3.361488 2.152351 4.476191 1.093436 5.502296 2.152642 6.737326 2.811310 4.534144 4.341015 3.400916 3.329285 3.343635 5.793054 3.218687 3.221117 3.164648 6.631058 2.461007 3.690561 2.927819 4.050855 2.547478 3.057725 5.154845 4.285518 0.000000 9.501028 2.966930 4.658153 3.951869 6.733927 7.809697 2.869146 2.882697 2.172029 4.262604 1.092759 4.963393 2.146818 6.398647 3.706410 5.577640 5.520250 4.482051 3.846979 4.646399 6.864554 3.349091 4.230965 3.572795 7.846731 3.210141 3.871217 2.227470 3.182151 3.062663 2.476230 5.019340 4.457304 1.755897 0.000000 13.554822 8.078075 9.284658 8.511954 9.986544 11.298003 4.229534 2.789339 5.291430 2.157697 5.735954 1.096910 7.124749 2.161340 8.536067 9.815608 9.151284 7.698416 7.056847 7.173107 11.182120 5.730882 5.870005 5.015066 11.806927 4.716638 4.439394 3.066888 2.595026 6.228997 5.234467 2.510877 3.059938 5.958217 5.146656 0.000000 12.180512 7.313469 8.128104 7.603254 8.536820 9.861374 4.187720 2.773946 5.215425 2.153878 5.244258 1.097119 6.677432 2.159811 7.566041 8.530601 7.763258 6.287461 5.606025 5.823294 9.891094 4.234789 4.517394 3.522359 10.432397 4.344671 4.742107 2.512457 3.129544 6.177820 5.440177 3.060960 2.501943 5.213365 4.589788 1.755751 0.000000 9.621490 2.360782 4.804862 3.956769 7.720637 8.512204 4.308039 4.859616 2.849099 6.361010 2.182568 7.212874 1.092255 8.678914 3.654954 5.989180 6.452813 5.901184 5.486559 6.261524 6.996609 5.477574 6.239823 5.867037 8.193384 4.763573 4.978990 4.542354 4.853419 3.077969 2.711493 6.874134 6.625840 3.073539 2.493858 7.222632 6.975115 0.000000 8.467540 2.409758 4.144792 2.627623 6.685610 7.388551 4.178811 5.156609 2.796337 6.508463 2.186567 7.607137 1.090739 8.945569 2.796130 5.091230 5.536348 5.186016 5.202300 5.409455 6.003708 5.457261 5.641866 5.672634 7.090406 4.282341 4.803640 4.939427 5.454040 2.498052 3.206850 6.963913 6.519347 2.542290 3.072896 7.830166 7.425285 1.769566 0.000000 12.974171 9.186928 9.614324 8.834971 9.138699 10.461804 5.243176 4.237479 6.636891 2.814683 6.923771 2.176758 8.443042 1.095222 9.064151 9.713764 8.681885 7.239522 6.952720 6.368606 11.007003 5.711602 4.989058 4.570319 11.275164 5.069311 5.466090 4.400969 4.785333 7.368717 7.047039 3.138012 2.583601 6.640708 6.553990 3.077294 2.520731 8.900352 8.982583 0.000000 14.213524 9.801707 10.502437 9.889452 10.422406 11.757034 6.036739 4.736357 7.308135 3.506173 7.598405 2.184195 9.071525 1.094259 9.961409 10.766230 9.842380 8.366446 7.823613 7.692051 12.100122 6.469747 6.312687 5.581772 12.487058 6.145048 6.241695 4.854416 4.924600 8.172130 7.480329 3.787353 3.775558 7.526643 7.032806 2.507041 2.506074 9.348428 9.744611 1.768511 0.000000 14.281647 9.813281 10.618559 9.634888 10.514987 11.835071 5.278251 4.249593 6.699203 2.818348 7.308069 2.177993 8.805991 1.095180 9.895688 10.868571 9.951596 8.502760 8.177044 7.630732 12.189369 6.903438 6.248222 5.807824 12.567079 5.394408 5.204777 4.743925 4.454343 7.413635 6.890825 2.600015 3.130132 7.245925 6.960662 2.525444 3.077152 9.099812 9.324535 1.767527 1.768416 0.000000 6.524442 3.687969 2.649958 3.926993 3.823787 4.791150 6.239082 6.132266 5.941587 6.835367 4.519071 7.155060 4.813783 8.160411 3.209742 2.936165 2.720429 2.156756 1.083203 3.403116 4.139289 2.149670 3.873447 3.397305 4.884702 5.848819 7.321135 5.159229 6.819168 6.464721 6.593697 7.842366 6.444361 3.943754 4.216638 7.740774 6.314758 5.555421 5.423281 7.849604 8.582740 9.046119 0.000000 6.333313 5.751774 4.551466 3.722450 2.760025 3.915218 5.406613 5.941832 5.695062 6.117121 5.045161 7.019617 5.781024 7.590201 4.352621 3.883262 2.693132 2.152703 3.400535 1.083316 4.814189 3.872286 2.152340 3.399371 4.752747 4.411104 6.140157 5.556204 6.989099 5.733392 6.760235 6.768256 5.230125 3.952643 5.453103 7.929353 6.658052 6.843855 5.755226 6.920677 8.375349 8.158874 4.296776 0.000000 2.904963 4.852602 2.620153 3.989565 3.840477 3.380544 8.929898 9.538649 8.153796 10.443345 6.864442 11.217918 6.227405 12.249030 3.611506 2.146093 3.402290 4.686044 5.179456 5.750069 1.081250 6.532328 6.989027 7.328915 2.180809 8.407097 9.817158 8.840575 10.226815 8.045248 8.875270 11.230689 9.946546 6.276867 7.228916 11.813006 10.590729 7.012965 6.078614 11.848546 12.876910 12.961565 4.743248 5.783470 0.000000 8.858769 4.591433 4.731781 5.183446 5.632243 6.828047 5.099219 4.444374 5.205803 4.959986 4.103348 4.936978 4.997388 5.966820 4.684799 5.175251 4.650945 3.400776 2.146689 3.872842 6.483928 1.083823 3.397638 2.153116 7.156781 4.922236 6.159272 3.379058 5.046354 6.048497 5.695938 6.043085 4.758847 3.774089 3.374876 5.463058 3.993663 5.534016 5.846358 5.811486 6.274544 6.913343 2.469681 4.956099 7.111009 0.000000 8.725938 6.359511 6.004804 5.023119 4.980861 6.253678 4.018538 4.160045 4.903971 3.896014 4.660905 4.727431 5.920814 5.152177 5.524538 5.767367 4.639973 3.401884 3.874038 2.147608 6.937354 3.396946 1.083874 2.153392 7.073727 3.058703 4.674802 3.943278 5.256224 5.241244 5.869233 4.547626 2.896165 3.769265 4.817375 5.714782 4.508052 6.811670 6.141502 4.473569 5.982132 5.694546 4.957232 2.476442 7.844816 4.294541 0.000000 9.767245 5.878917 6.081350 5.643188 6.073192 7.401932 3.821995 3.094220 4.635593 2.963334 4.184843 3.143136 5.564463 3.935566 5.668001 6.259728 5.362641 3.881136 3.398419 3.397301 7.592150 2.152592 2.152490 1.083295 8.025861 3.435515 4.696169 2.420595 3.999115 5.427111 5.285670 4.006798 2.456596 3.687660 3.756839 4.016900 2.471122 6.199824 6.196379 3.590023 4.508267 4.795373 4.291577 4.293732 8.378832 2.482177 2.480338 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:6.6431,-.8486,.5209;.3496,2.9896,-1.0548;2.2419,1.266,-.9198;1.1294,1.536,1.0476;2.9755,-2.081,.3485;4.2935,-1.9948,.547;-3.8904,1.0151,1.5371;-4.6639,.4754,.3298;-3.0836,2.2912,1.2574;-5.3695,-.852,.6171;-1.9589,2.067,.2386;-6.0872,-1.4351,-.6031;-1.0269,3.2707,.14;-6.7711,-2.7723,-.3112;1.2754,1.8263,-.111;2.931,.1715,-.4175;2.2779,-1.048,-.1321;.8236,-1.2538,-.3269;.2029,-.8897,-1.529;.0589,-1.8266,.6978;4.2849,.2771,-.2347;-1.1606,-1.1136,-1.707;-1.3062,-2.0351,.5194;-1.9174,-1.6859,-.6854;4.9137,-.87,.2519;-3.203,.2383,1.8963;-4.595,1.2072,2.355;-3.9814,.3313,-.5138;-5.4007,1.2225,.0069;-2.6453,2.6469,2.1972;-3.7511,3.0861,.9023;-6.0906,-.717,1.434;-4.6296,-1.579,.9773;-1.3845,1.185,.5349;-2.3755,1.8569,-.7495;-6.8292,-.7133,-.9658;-5.3611,-1.565,-1.4153;-1.5402,4.1528,-.2492;-.5813,3.5296,1.1013;-6.0434,-3.5195,.0229;-7.2738,-3.1696,-1.1982;-7.5224,-2.6656,.4785;.7864,-.4448,-2.3258;.5337,-2.0913,1.6349;4.8164,1.1964,-.4381;-1.6314,-.836,-2.6429;-1.8942,-2.4659,1.3216;-2.9793,-1.8504,-.8221; 0.3420058 0.0926907 0.0790161 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= 1.01D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 7.42D-07 NBFU= 702 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 -1856.58592560173 -1856.58592560185 -0.000000000116 -1856.58592560 2 1.850599693364e+03 -9.321452325803e+03 3.134455635244e+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. PT807S 2023-04-27T16:02:31.000 -101.57470 -88.87746 -19.20977 -19.14843 -14.37364 -14.37325 -10.35144 -10.29256 -10.28626 -10.25052 -10.22431 -10.20492 -10.19947 -10.18435 -10.18369 -10.17969 -10.17928 -10.17891 -10.16318 -10.15775 -10.15426 -10.15363 -10.15123 -10.15014 -10.14838 -9.48937 -7.96398 -7.25404 -7.24428 -7.24366 -5.92774 -5.92343 -5.91853 -1.15051 -1.06883 -1.05131 -0.91169 -0.87701 -0.85408 -0.82937 -0.82254 -0.80085 -0.77607 -0.76243 -0.75585 -0.74189 -0.71025 -0.69019 -0.67820 -0.63866 -0.62085 -0.61329 -0.60609 -0.59638 -0.57091 -0.56598 -0.56133 -0.53952 -0.52530 -0.51623 -0.49926 -0.48159 -0.47937 -0.47507 -0.47035 -0.46253 -0.45705 -0.45096 -0.43926 -0.43441 -0.43282 -0.42861 -0.42702 -0.40981 -0.40321 -0.39663 -0.39090 -0.37865 -0.37375 -0.37172 -0.36839 -0.36489 -0.35645 -0.35257 -0.35235 -0.34335 -0.33727 -0.33588 -0.32818 -0.32049 -0.31770 -0.31667 -0.31267 -0.30613 -0.30112 -0.30040 -0.27505 -0.27238 -0.26187 -0.25738 -0.07811 -0.06470 -0.03308 -0.01895 -0.01342 -0.00104 -0.00007 0.00536 0.01187 0.01483 0.01957 0.02185 0.02545 0.03419 0.03752 0.03936 0.04232 0.04648 0.05030 0.05285 0.05451 0.05718 0.05981 0.06777 0.06977 0.07270 0.07541 0.07703 0.08313 0.08410 0.08533 0.08701 0.09121 0.09374 0.09700 0.10021 0.10278 0.10477 0.10709 0.11282 0.11567 0.11723 0.11909 0.12146 0.12220 0.13090 0.13180 0.13404 0.13442 0.13879 0.13998 0.14457 0.14595 0.14884 0.15276 0.15491 0.15807 0.16215 0.16481 0.16597 0.16770 0.16945 0.17468 0.17777 0.18031 0.18185 0.18341 0.18563 0.18838 0.19346 0.19647 0.19928 0.20014 0.20302 0.20480 0.20702 0.20961 0.21054 0.21190 0.21448 0.21527 0.21821 0.22127 0.22171 0.22413 0.22477 0.22926 0.23367 0.23563 0.23728 0.23849 0.23965 0.24109 0.24553 0.24897 0.24988 0.25107 0.25462 0.25610 0.26019 0.26247 0.26446 0.26559 0.26945 0.27183 0.27473 0.27852 0.28078 0.28252 0.28394 0.28772 0.29015 0.29103 0.29424 0.29778 0.30087 0.30499 0.30925 0.31063 0.31433 0.31924 0.32222 0.32319 0.32492 0.32697 0.33076 0.33301 0.33581 0.34188 0.34610 0.34980 0.35189 0.35285 0.35766 0.36167 0.36366 0.36585 0.37296 0.37616 0.37812 0.38138 0.38844 0.39440 0.39939 0.40470 0.40850 0.41230 0.41721 0.42364 0.43565 0.43902 0.44493 0.44891 0.45450 0.45724 0.46074 0.46279 0.47108 0.47198 0.48306 0.49306 0.49800 0.50625 0.51494 0.52428 0.53074 0.53368 0.54676 0.54795 0.55030 0.55835 0.56119 0.56470 0.56784 0.57170 0.57819 0.58282 0.58936 0.59310 0.59993 0.61010 0.61209 0.62042 0.62492 0.63149 0.63721 0.63949 0.64799 0.65235 0.65448 0.65725 0.66131 0.66908 0.67033 0.67380 0.67851 0.68562 0.68940 0.69234 0.69686 0.70180 0.70508 0.71149 0.71346 0.71733 0.72138 0.72327 0.72411 0.73336 0.73901 0.74149 0.74592 0.74968 0.75060 0.75585 0.75875 0.76783 0.77272 0.77717 0.78337 0.78484 0.79155 0.79467 0.79652 0.80098 0.80478 0.81016 0.82081 0.82708 0.82931 0.83784 0.84020 0.84369 0.84495 0.85065 0.85821 0.86704 0.87314 0.87521 0.88458 0.89073 0.89170 0.89674 0.90092 0.90747 0.90966 0.91569 0.91936 0.92468 0.92793 0.93769 0.93937 0.94927 0.95355 0.96060 0.96316 0.97302 0.97563 0.98786 1.00166 1.00918 1.01735 1.01852 1.02170 1.02495 1.03533 1.03972 1.04630 1.05869 1.06043 1.07095 1.07430 1.08131 1.09237 1.10664 1.11788 1.12445 1.12937 1.13564 1.14053 1.14791 1.15439 1.16396 1.16898 1.18368 1.18871 1.20584 1.21391 1.23433 1.23817 1.25833 1.26703 1.26901 1.27663 1.27996 1.29801 1.30661 1.31509 1.32767 1.33031 1.34047 1.35143 1.35674 1.37308 1.39207 1.39329 1.43781 1.45460 1.45750 1.47495 1.47886 1.49563 1.49620 1.50787 1.51438 1.52799 1.52890 1.53748 1.54369 1.55476 1.55719 1.56874 1.57245 1.57718 1.58018 1.58831 1.59281 1.59942 1.60136 1.60337 1.60552 1.61657 1.61692 1.62543 1.63720 1.63813 1.64743 1.65176 1.65867 1.66076 1.66799 1.67654 1.68641 1.68740 1.69386 1.70051 1.70542 1.70826 1.71493 1.71707 1.73717 1.74244 1.75164 1.75751 1.76048 1.76214 1.77404 1.77924 1.78387 1.78797 1.78961 1.79571 1.79676 1.80510 1.80737 1.81893 1.82989 1.83448 1.83981 1.84856 1.86074 1.86816 1.87242 1.87904 1.89363 1.91058 1.92552 1.93473 1.94142 1.94613 1.95912 1.96523 1.97773 1.98624 1.98906 1.99846 2.00298 2.00753 2.02741 2.02807 2.04575 2.05043 2.06046 2.06223 2.07353 2.07961 2.08243 2.09303 2.10231 2.11661 2.12368 2.13465 2.13888 2.16174 2.16466 2.18234 2.20572 2.21400 2.22126 2.22788 2.23929 2.25534 2.26197 2.27072 2.27645 2.29012 2.29740 2.31627 2.32350 2.34935 2.35622 2.36426 2.37677 2.38188 2.39019 2.40326 2.42279 2.43182 2.43863 2.44450 2.45063 2.46270 2.47103 2.47655 2.48011 2.49749 2.52261 2.52712 2.53141 2.53911 2.55494 2.56688 2.57366 2.58230 2.59535 2.60325 2.60681 2.61579 2.62383 2.63891 2.64463 2.64912 2.64992 2.66387 2.67018 2.67438 2.68233 2.69193 2.70790 2.71086 2.72422 2.72975 2.73427 2.74292 2.75043 2.75145 2.76104 2.77018 2.78348 2.78666 2.78958 2.80171 2.80372 2.81336 2.82403 2.82988 2.83564 2.84386 2.84899 2.85736 2.85938 2.86597 2.87238 2.88805 2.89353 2.90806 2.91815 2.92098 2.94217 2.95065 2.96306 2.96861 2.97155 2.97913 2.99242 3.00339 3.01113 3.02856 3.03678 3.04134 3.06581 3.06609 3.08650 3.10761 3.11645 3.13400 3.15519 3.17161 3.18210 3.19283 3.21165 3.22927 3.25252 3.27476 3.28820 3.31040 3.34718 3.38299 3.40180 3.41426 3.44440 3.46301 3.50365 3.52380 3.52764 3.57786 3.58381 3.59911 3.64906 3.70707 3.72708 3.76893 3.79311 3.81159 3.82187 3.82229 3.84004 3.84523 3.86278 3.87660 3.88743 3.89650 3.99137 4.01385 4.02270 4.03915 4.04743 4.06662 4.07195 4.09987 4.15017 4.15614 4.17019 4.19752 4.21060 4.27147 4.34200 4.40978 4.41817 4.56124 4.57269 4.84736 5.12993 5.13561 5.21197 5.33014 5.54317 5.63506 5.90501 7.97909 9.76882 17.35057 17.48762 17.52013 23.57263 23.72979 23.77500 23.85620 23.88293 23.88625 23.89508 23.91954 23.92485 23.93793 23.95311 23.95407 23.96562 23.98394 24.01846 24.08009 24.09772 24.10509 24.19297 25.80677 26.04164 26.55772 35.53270 35.59525 49.92097 49.96812 189.15420 215.75985 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 0.536671 0.260696 -0.011844 -0.196993 -0.069232 0.013913 -0.303959 0.048829 -0.768012 -0.355066 0.266763 -0.171322 -0.759540 -0.640007 -0.075059 -0.077358 -0.490727 1.308279 -0.681387 -0.775607 0.443853 -0.702127 -0.419323 0.179860 -0.376075 0.149156 0.148567 0.122200 0.139657 0.164240 0.167245 0.138236 0.150480 0.171248 0.174315 0.140139 0.141949 0.236601 0.244127 0.139694 0.145610 0.143994 0.179553 0.170148 0.209517 0.171479 0.170328 0.196289 0.00000 -5.3538 5.7951 -2.5906 8.3041 -167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752 0.5269 -4.0417 3.5148 15.3173 -7.5161 1.1752 -33.8432 99.5237 -6.1526 -53.8224 109.1389 -34.7385 0.5540 -1.6170 3.6115 12.6294 -14116.1582 -3477.3950 -914.0114 339.4424 -138.2997 23.7016 3.9385 13.4156 -5.8163 -3074.0984 -2481.9274 -740.6359 59.7084 -27.9324 -0.7473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-27T00:00:00.000 0 Wavefunction pyridateCONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5859256 RMSD=2.246e-10 Dipole=2.7699229,-1.7324296,-0.0030456 Quadrupole=-7.2991702,4.7476158,2.5515544,11.1349195,0.275772,2.111051 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3758445669 -0.9828794703 -0.1451770865 0 0.8782376558 -3.0151159526 0.1206562785 0 -1.4009307136 -2.0098217116 -0.4827687607 0 -0.580792995 -1.252363495 1.5008476632 0 -3.1882483873 1.1756542112 -0.5692265553 0 -4.4500175004 0.7637483261 -0.4207515206 0 3.977854505 0.905578815 2.0218520769 0 4.7599956966 1.2179893819 0.7420677477 0 3.5939296129 -0.5717076575 2.1884606319 0 5.0329371916 2.7127612881 0.5584885942 0 2.6249219395 -1.0558506614 1.1022243412 0 5.7524978486 3.0425073034 -0.7520773053 0 2.0740902425 -2.4460224325 1.4040813683 0 6.0014690167 4.5408888382 -0.9360683999 0 -0.460028389 -1.9438334957 0.5235081918 0 -2.4264484273 -1.0756643847 -0.4527136293 0 -2.174408261 0.3062402119 -0.6012193662 0 -0.8153462256 0.8675840587 -0.7831010782 0 0.0609704645 0.3293229883 -1.7345328982 0 -0.4016939453 1.954619365 -0.0019830311 0 -3.7147844723 -1.5211116824 -0.3135594182 0 1.3262093764 0.8848114825 -1.9120906451 0 0.8692438869 2.4967094559 -0.1742110995 0 1.7329993444 1.9678924449 -1.1340859207 0 -4.6943844142 -0.5269256662 -0.3142482832 0 3.0610226037 1.5091137267 2.035516358 0 4.5703156064 1.2230680713 2.8881865323 0 4.2053679067 0.855844456 -0.1293909311 0 5.7102027332 0.6682284893 0.7537066323 0 3.1236854182 -0.7074580472 3.1694249597 0 4.4959798094 -1.1959211652 2.1841876506 0 5.6260340408 3.0857500231 1.403744307 0 4.0792449428 3.2560928287 0.5886069822 0 1.7975374946 -0.3451949093 1.0247243133 0 3.1208140968 -1.0725754713 0.1286052324 0 6.7072397466 2.5035226332 -0.7863485909 0 5.1552909767 2.6648993458 -1.5913784256 0 2.858062712 -3.2064616257 1.3922588646 0 1.5679382985 -2.4906075794 2.3692417028 0 5.0580764858 5.0972345947 -0.9368702193 0 6.5135302134 4.7511137987 -1.8799966285 0 6.6200626742 4.9392324202 -0.1248451541 0 -0.2502718811 -0.5120956094 -2.3415521981 0 -1.0710800484 2.3598734149 0.7471933942 0 -3.9438170568 -2.570894048 -0.1927205439 0 1.9951137935 0.4671599232 -2.6556000758 0 1.1876408144 3.3286676351 0.4432452042 0 2.7207520675 2.3923917322 -1.2670276034 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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:-6.3758,-.9829,-.1452;.8782,-3.0151,.1207;-1.4009,-2.0098,-.4828;-.5808,-1.2524,1.5008;-3.1882,1.1757,-.5692;-4.45,.7637,-.4208;3.9779,.9056,2.0219;4.76,1.218,.7421;3.5939,-.5717,2.1885;5.0329,2.7128,.5585;2.6249,-1.0559,1.1022;5.7525,3.0425,-.7521;2.0741,-2.446,1.4041;6.0015,4.5409,-.9361;-.46,-1.9438,.5235;-2.4264,-1.0757,-.4527;-2.1744,.3062,-.6012;-.8153,.8676,-.7831;.061,.3293,-1.7345;-.4017,1.9546,-.002;-3.7148,-1.5211,-.3136;1.3262,.8848,-1.9121;.8692,2.4967,-.1742;1.733,1.9679,-1.1341;-4.6944,-.5269,-.3142;3.061,1.5091,2.0355;4.5703,1.2231,2.8882;4.2054,.8558,-.1294;5.7102,.6682,.7537;3.1237,-.7075,3.1694;4.496,-1.1959,2.1842;5.626,3.0857,1.4037;4.0792,3.2561,.5886;1.7975,-.3452,1.0247;3.1208,-1.0726,.1286;6.7072,2.5035,-.7863;5.1553,2.6649,-1.5914;2.8581,-3.2065,1.3923;1.5679,-2.4906,2.3692;5.0581,5.0972,-.9369;6.5135,4.7511,-1.88;6.6201,4.9392,-.1248;-.2503,-.5121,-2.3416;-1.0711,2.3599,.7472;-3.9438,-2.5709,-.1927;1.9951,.4672,-2.6556;1.1876,3.3287,.4432;2.7208,2.3924,-1.267; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyridate CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 2479.8593892171 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 -0.0576868106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.538061 0.000000 5.091006 2.563074 0.000000 6.030310 2.672264 2.276204 0.000000 3.872965 5.880034 3.653661 4.120595 0.000000 2.614471 6.554635 4.122313 4.767405 1.335579 0.000000 10.745295 5.347337 6.610901 5.070446 7.624937 8.775845 0.000000 11.385867 5.776970 7.062294 5.933162 8.055797 9.294236 1.532055 0.000000 10.247503 4.197742 5.843994 4.285372 7.527021 8.561338 1.535426 2.579686 0.000000 12.013043 7.089556 8.048706 6.937162 8.439332 9.730570 2.553535 1.530536 3.938945 0.000000 9.087086 2.802339 4.430548 3.236375 6.447194 7.462249 2.554084 3.139841 1.534040 4.505177 0.000000 12.793309 7.823994 8.761855 7.976977 9.135399 10.459151 3.925622 2.558593 5.135049 1.531040 5.478750 0.000000 8.714493 1.844210 3.978221 2.912489 6.686007 7.496441 3.903741 4.591006 2.537364 6.006900 1.525487 6.950084 0.000000 13.577018 9.190069 9.895090 9.100907 9.793380 11.125013 5.104879 3.924163 6.457366 2.552216 6.846839 1.530028 8.349703 0.000000 6.030543 1.760935 1.379219 1.203290 4.285844 4.913516 5.482608 6.106844 4.592317 7.201234 3.261954 8.067602 2.729352 9.270002 0.000000 3.962438 3.874426 1.387530 2.693338 2.379569 2.734830 7.145901 7.637626 6.593537 8.427166 5.285316 9.162102 5.057709 10.139482 2.360833 0.000000 4.418356 4.568496 2.444676 3.063909 1.335955 2.328149 6.714912 7.121914 6.467366 7.686488 5.271677 8.387238 5.444807 9.213541 3.044165 1.412529 0.000000 5.894939 4.331323 2.951707 3.124998 2.402356 3.654164 5.553736 5.790800 5.508489 6.277496 4.369153 6.918658 4.910458 7.745033 3.120504 2.545785 1.481633 0.000000 6.758736 3.910873 3.029136 3.658043 3.554102 4.718449 5.457516 5.385547 5.355701 5.971531 4.066909 6.381228 4.648235 7.325596 3.246141 3.131182 2.506362 1.401028 0.000000 6.658820 5.133375 4.116603 3.546169 2.948464 4.240574 4.937291 5.266809 5.210123 5.515807 4.409377 6.294459 5.241390 6.968630 3.934143 3.672248 2.493743 1.401035 2.420202 0.000000 2.720163 4.849376 2.370947 3.631281 2.759557 2.402633 8.397599 8.968775 7.783237 9.757499 6.512510 10.518952 6.108749 11.469130 3.387154 1.370254 2.407223 3.785905 4.438423 4.811897 0.000000 8.119845 4.420653 4.226009 4.455595 4.718920 5.966871 4.744213 4.352752 4.906987 4.815080 3.812993 5.058983 4.759283 6.014780 4.138118 4.478358 3.782519 2.420986 1.393170 2.789023 5.809939 0.000000 8.037393 5.519714 5.055465 4.354765 4.285378 5.599864 4.125270 4.196742 4.735115 4.233187 4.163217 4.947524 5.326656 5.576633 4.687451 4.868368 3.774163 2.421289 2.790246 1.392411 6.097181 2.413971 0.000000 8.685525 5.209162 5.105677 4.760941 5.016511 6.339441 4.015947 3.639370 4.577330 3.782754 3.865182 4.178169 5.103066 4.987921 4.781066 5.198895 4.279354 2.797845 2.416842 2.416350 6.521101 1.394214 1.395378 0.000000 1.750368 6.118362 3.615829 4.554390 2.287409 1.317914 9.094898 9.671910 8.658043 10.289705 7.473848 11.048525 7.242088 11.852033 4.543042 2.337482 2.669606 4.148665 5.036246 4.968175 1.395716 6.386991 6.333715 6.943163 0.000000 10.000996 5.375862 6.215601 4.601570 6.778589 7.937540 1.097735 2.155057 2.153416 2.742048 2.764102 4.167255 4.125027 5.164126 5.158179 6.556272 5.984064 4.835535 4.960392 4.042312 7.785370 4.356941 3.265292 3.467060 8.355429 0.000000 11.570908 6.265211 7.580943 5.881020 8.494190 9.619067 1.096515 2.154491 2.159668 2.803693 3.488221 4.237857 4.679309 5.261279 6.397291 8.087057 7.649041 6.527639 6.519395 5.797338 9.296482 5.803560 4.969746 4.978333 9.957547 1.756939 0.000000 10.739796 5.110446 6.306148 5.478098 7.413589 8.660778 2.163812 1.094624 2.790018 2.146203 2.769344 2.750063 4.218555 4.178069 5.480000 6.914930 6.420766 5.063106 4.475459 4.737991 8.271194 3.386504 3.718087 2.891136 9.008430 2.534386 3.061668 0.000000 12.231381 6.108655 7.698639 6.619934 9.010553 10.228321 2.159990 1.097846 2.841579 2.162617 3.551460 2.811828 4.831445 4.235289 6.704298 8.408431 8.008368 6.707034 6.182234 6.291355 9.734611 5.135444 5.257305 4.590320 10.527315 3.060765 2.482578 1.754876 0.000000 10.064965 4.434220 5.958760 4.099297 7.573911 8.509688 2.156019 3.503844 1.096289 4.707455 2.154869 6.029185 2.690854 7.258227 4.623041 6.637729 6.581424 5.798206 5.874005 5.438086 7.717375 5.620324 5.150641 5.254685 8.561004 2.490555 2.428737 3.807379 3.797141 0.000000 11.120607 4.544853 6.522932 5.122867 8.500178 9.521391 2.170509 2.824248 1.096976 4.267203 2.165900 5.307049 2.834937 6.701752 5.280080 7.408625 7.383025 6.424410 6.111632 6.220326 8.588431 5.581791 5.687775 5.353010 9.547383 3.065684 2.520446 3.105937 2.644932 1.758545 0.000000 12.767067 7.836354 8.882681 7.573200 9.232153 10.499871 2.802088 2.162491 4.257021 1.097881 5.123519 2.159961 6.573949 2.780846 7.944286 9.252366 8.520121 7.154994 6.958204 6.291981 10.555719 5.858958 5.046183 4.779739 11.068602 3.076394 2.605320 3.056350 2.504804 4.875224 4.496535 0.000000 11.305584 7.056450 7.675287 6.547848 7.647566 8.943093 2.754884 2.154260 4.176975 1.098019 4.579488 2.154722 6.099161 2.769527 6.902787 7.884955 7.016088 5.616367 5.487212 4.703344 9.185994 4.410858 3.385655 3.183080 9.597028 2.486415 3.108441 2.508510 3.063384 4.825293 4.747628 1.756708 0.000000 8.281273 2.964950 3.908160 2.589615 5.450846 6.507772 2.704160 3.361488 2.152351 4.476191 1.093436 5.502296 2.152642 6.737326 2.811310 4.534144 4.341015 3.400916 3.329285 3.343635 5.793054 3.218687 3.221117 3.164648 6.631058 2.461007 3.690561 2.927819 4.050855 2.547478 3.057725 5.154845 4.285518 0.000000 9.501028 2.966930 4.658153 3.951869 6.733927 7.809697 2.869146 2.882697 2.172029 4.262604 1.092759 4.963393 2.146818 6.398647 3.706410 5.577640 5.520250 4.482051 3.846979 4.646399 6.864554 3.349091 4.230965 3.572795 7.846731 3.210141 3.871217 2.227470 3.182151 3.062663 2.476230 5.019340 4.457304 1.755897 0.000000 13.554822 8.078075 9.284658 8.511954 9.986544 11.298003 4.229534 2.789339 5.291430 2.157697 5.735954 1.096910 7.124749 2.161340 8.536067 9.815608 9.151284 7.698416 7.056847 7.173107 11.182120 5.730882 5.870005 5.015066 11.806927 4.716638 4.439394 3.066888 2.595026 6.228997 5.234467 2.510877 3.059938 5.958217 5.146656 0.000000 12.180512 7.313469 8.128104 7.603254 8.536820 9.861374 4.187720 2.773946 5.215425 2.153878 5.244258 1.097119 6.677432 2.159811 7.566041 8.530601 7.763258 6.287461 5.606025 5.823294 9.891094 4.234789 4.517394 3.522359 10.432397 4.344671 4.742107 2.512457 3.129544 6.177820 5.440177 3.060960 2.501943 5.213365 4.589788 1.755751 0.000000 9.621490 2.360782 4.804862 3.956769 7.720637 8.512204 4.308039 4.859616 2.849099 6.361010 2.182568 7.212874 1.092255 8.678914 3.654954 5.989180 6.452813 5.901184 5.486559 6.261524 6.996609 5.477574 6.239823 5.867037 8.193384 4.763573 4.978990 4.542354 4.853419 3.077969 2.711493 6.874134 6.625840 3.073539 2.493858 7.222632 6.975115 0.000000 8.467540 2.409758 4.144792 2.627623 6.685610 7.388551 4.178811 5.156609 2.796337 6.508463 2.186567 7.607137 1.090739 8.945569 2.796130 5.091230 5.536348 5.186016 5.202300 5.409455 6.003708 5.457261 5.641866 5.672634 7.090406 4.282341 4.803640 4.939427 5.454040 2.498052 3.206850 6.963913 6.519347 2.542290 3.072896 7.830166 7.425285 1.769566 0.000000 12.974171 9.186928 9.614324 8.834971 9.138699 10.461804 5.243176 4.237479 6.636891 2.814683 6.923771 2.176758 8.443042 1.095222 9.064151 9.713764 8.681885 7.239522 6.952720 6.368606 11.007003 5.711602 4.989058 4.570319 11.275164 5.069311 5.466090 4.400969 4.785333 7.368717 7.047039 3.138012 2.583601 6.640708 6.553990 3.077294 2.520731 8.900352 8.982583 0.000000 14.213524 9.801707 10.502437 9.889452 10.422406 11.757034 6.036739 4.736357 7.308135 3.506173 7.598405 2.184195 9.071525 1.094259 9.961409 10.766230 9.842380 8.366446 7.823613 7.692051 12.100122 6.469747 6.312687 5.581772 12.487058 6.145048 6.241695 4.854416 4.924600 8.172130 7.480329 3.787353 3.775558 7.526643 7.032806 2.507041 2.506074 9.348428 9.744611 1.768511 0.000000 14.281647 9.813281 10.618559 9.634888 10.514987 11.835071 5.278251 4.249593 6.699203 2.818348 7.308069 2.177993 8.805991 1.095180 9.895688 10.868571 9.951596 8.502760 8.177044 7.630732 12.189369 6.903438 6.248222 5.807824 12.567079 5.394408 5.204777 4.743925 4.454343 7.413635 6.890825 2.600015 3.130132 7.245925 6.960662 2.525444 3.077152 9.099812 9.324535 1.767527 1.768416 0.000000 6.524442 3.687969 2.649958 3.926993 3.823787 4.791150 6.239082 6.132266 5.941587 6.835367 4.519071 7.155060 4.813783 8.160411 3.209742 2.936165 2.720429 2.156756 1.083203 3.403116 4.139289 2.149670 3.873447 3.397305 4.884702 5.848819 7.321135 5.159229 6.819168 6.464721 6.593697 7.842366 6.444361 3.943754 4.216638 7.740774 6.314758 5.555421 5.423281 7.849604 8.582740 9.046119 0.000000 6.333313 5.751774 4.551466 3.722450 2.760025 3.915218 5.406613 5.941832 5.695062 6.117121 5.045161 7.019617 5.781024 7.590201 4.352621 3.883262 2.693132 2.152703 3.400535 1.083316 4.814189 3.872286 2.152340 3.399371 4.752747 4.411104 6.140157 5.556204 6.989099 5.733392 6.760235 6.768256 5.230125 3.952643 5.453103 7.929353 6.658052 6.843855 5.755226 6.920677 8.375349 8.158874 4.296776 0.000000 2.904963 4.852602 2.620153 3.989565 3.840477 3.380544 8.929898 9.538649 8.153796 10.443345 6.864442 11.217918 6.227405 12.249030 3.611506 2.146093 3.402290 4.686044 5.179456 5.750069 1.081250 6.532328 6.989027 7.328915 2.180809 8.407097 9.817158 8.840575 10.226815 8.045248 8.875270 11.230689 9.946546 6.276867 7.228916 11.813006 10.590729 7.012965 6.078614 11.848546 12.876910 12.961565 4.743248 5.783470 0.000000 8.858769 4.591433 4.731781 5.183446 5.632243 6.828047 5.099219 4.444374 5.205803 4.959986 4.103348 4.936978 4.997388 5.966820 4.684799 5.175251 4.650945 3.400776 2.146689 3.872842 6.483928 1.083823 3.397638 2.153116 7.156781 4.922236 6.159272 3.379058 5.046354 6.048497 5.695938 6.043085 4.758847 3.774089 3.374876 5.463058 3.993663 5.534016 5.846358 5.811486 6.274544 6.913343 2.469681 4.956099 7.111009 0.000000 8.725938 6.359511 6.004804 5.023119 4.980861 6.253678 4.018538 4.160045 4.903971 3.896014 4.660905 4.727431 5.920814 5.152177 5.524538 5.767367 4.639973 3.401884 3.874038 2.147608 6.937354 3.396946 1.083874 2.153392 7.073727 3.058703 4.674802 3.943278 5.256224 5.241244 5.869233 4.547626 2.896165 3.769265 4.817375 5.714782 4.508052 6.811670 6.141502 4.473569 5.982132 5.694546 4.957232 2.476442 7.844816 4.294541 0.000000 9.767245 5.878917 6.081350 5.643188 6.073192 7.401932 3.821995 3.094220 4.635593 2.963334 4.184843 3.143136 5.564463 3.935566 5.668001 6.259728 5.362641 3.881136 3.398419 3.397301 7.592150 2.152592 2.152490 1.083295 8.025861 3.435515 4.696169 2.420595 3.999115 5.427111 5.285670 4.006798 2.456596 3.687660 3.756839 4.016900 2.471122 6.199824 6.196379 3.590023 4.508267 4.795373 4.291577 4.293732 8.378832 2.482177 2.480338 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:6.6431,-.8486,.5209;.3496,2.9896,-1.0548;2.2419,1.266,-.9198;1.1294,1.536,1.0476;2.9755,-2.081,.3485;4.2935,-1.9948,.547;-3.8904,1.0151,1.5371;-4.6639,.4754,.3298;-3.0836,2.2912,1.2574;-5.3695,-.852,.6171;-1.9589,2.067,.2386;-6.0872,-1.4351,-.6031;-1.0269,3.2707,.14;-6.7711,-2.7723,-.3112;1.2754,1.8263,-.111;2.931,.1715,-.4175;2.2779,-1.048,-.1321;.8236,-1.2538,-.3269;.2029,-.8897,-1.529;.0589,-1.8266,.6978;4.2849,.2771,-.2347;-1.1606,-1.1136,-1.707;-1.3062,-2.0351,.5194;-1.9174,-1.6859,-.6854;4.9137,-.87,.2519;-3.203,.2383,1.8963;-4.595,1.2072,2.355;-3.9814,.3313,-.5138;-5.4007,1.2225,.0069;-2.6453,2.6469,2.1972;-3.7511,3.0861,.9023;-6.0906,-.717,1.434;-4.6296,-1.579,.9773;-1.3845,1.185,.5349;-2.3755,1.8569,-.7495;-6.8292,-.7133,-.9658;-5.3611,-1.565,-1.4153;-1.5402,4.1528,-.2492;-.5813,3.5296,1.1013;-6.0434,-3.5195,.0229;-7.2738,-3.1696,-1.1982;-7.5224,-2.6656,.4785;.7864,-.4448,-2.3258;.5337,-2.0913,1.6349;4.8164,1.1964,-.4381;-1.6314,-.836,-2.6429;-1.8942,-2.4659,1.3216;-2.9793,-1.8504,-.8221; 0.3420058 0.0926907 0.0790161 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= 1.01D-06 NBF= 704 NBsUse= 702 1.00D-06 EigRej= 7.42D-07 NBFU= 702 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 -1856.58592560173 -1856.58592560 1 1.850599693348e+03 -9.321452325622e+03 3.134455635080e+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 4.0009 309.89 0.0055 0.000 97 101 0.58593 98 101 -0.15077 99 101 -0.34787 -1856.43889600 2 Singlet-A 4.2182 293.93 0.0424 0.000 100 101 0.69197 3 Singlet-A 4.4026 281.61 0.0015 0.000 97 101 0.31215 98 101 -0.17744 99 101 0.60083 4 Singlet-A 4.4623 277.85 0.0084 0.000 97 102 0.55944 98 102 -0.13122 99 102 -0.39050 5 Singlet-A 4.6234 268.16 0.2047 0.000 97 101 0.11844 98 101 0.29273 100 102 0.60620 6 Singlet-A 4.6872 264.52 0.1057 0.000 97 101 0.18248 98 101 0.59473 100 102 -0.32112 7 Singlet-A 4.7462 261.23 0.0462 0.000 97 102 0.33782 98 102 -0.21869 99 102 0.53061 100 102 0.11365 100 103 -0.10252 100 104 -0.14364 8 Singlet-A 5.0239 246.79 0.0382 0.000 97 102 0.24099 98 102 0.63147 99 102 0.14776 9 Singlet-A 5.2902 234.36 0.0199 0.000 92 102 0.15284 93 102 0.11999 95 101 -0.38157 96 101 0.51962 10 Singlet-A 5.3784 230.52 0.0474 0.000 98 102 -0.12180 99 103 0.10105 99 105 -0.14233 100 103 0.63710 PT22070.900S 2023-04-27T16:48:38.000 -101.57470 -88.87746 -19.20977 -19.14843 -14.37364 -14.37325 -10.35144 -10.29256 -10.28626 -10.25052 -10.22431 -10.20492 -10.19947 -10.18435 -10.18369 -10.17969 -10.17928 -10.17891 -10.16318 -10.15775 -10.15426 -10.15363 -10.15123 -10.15014 -10.14838 -9.48937 -7.96398 -7.25404 -7.24428 -7.24366 -5.92774 -5.92343 -5.91853 -1.15051 -1.06883 -1.05131 -0.91169 -0.87701 -0.85408 -0.82937 -0.82254 -0.80085 -0.77607 -0.76243 -0.75585 -0.74189 -0.71025 -0.69019 -0.67820 -0.63866 -0.62085 -0.61329 -0.60609 -0.59638 -0.57091 -0.56598 -0.56133 -0.53952 -0.52530 -0.51623 -0.49926 -0.48159 -0.47937 -0.47507 -0.47035 -0.46253 -0.45705 -0.45096 -0.43926 -0.43441 -0.43282 -0.42861 -0.42702 -0.40981 -0.40321 -0.39663 -0.39090 -0.37865 -0.37375 -0.37172 -0.36839 -0.36489 -0.35645 -0.35257 -0.35235 -0.34335 -0.33727 -0.33588 -0.32818 -0.32049 -0.31770 -0.31667 -0.31267 -0.30613 -0.30112 -0.30040 -0.27505 -0.27238 -0.26187 -0.25738 -0.07811 -0.06470 -0.03308 -0.01895 -0.01342 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0.34610 0.34980 0.35189 0.35285 0.35766 0.36167 0.36366 0.36585 0.37296 0.37616 0.37812 0.38138 0.38844 0.39440 0.39939 0.40470 0.40850 0.41230 0.41721 0.42364 0.43565 0.43902 0.44493 0.44891 0.45450 0.45724 0.46074 0.46279 0.47108 0.47198 0.48306 0.49306 0.49800 0.50625 0.51494 0.52428 0.53074 0.53368 0.54676 0.54795 0.55030 0.55835 0.56119 0.56470 0.56784 0.57170 0.57819 0.58282 0.58936 0.59310 0.59993 0.61010 0.61209 0.62042 0.62492 0.63149 0.63721 0.63949 0.64799 0.65235 0.65448 0.65725 0.66131 0.66908 0.67033 0.67380 0.67851 0.68562 0.68940 0.69234 0.69686 0.70180 0.70508 0.71149 0.71346 0.71733 0.72138 0.72327 0.72411 0.73336 0.73901 0.74149 0.74592 0.74968 0.75060 0.75585 0.75875 0.76783 0.77272 0.77717 0.78337 0.78484 0.79155 0.79467 0.79652 0.80098 0.80478 0.81016 0.82081 0.82708 0.82931 0.83784 0.84020 0.84369 0.84495 0.85065 0.85821 0.86704 0.87314 0.87521 0.88458 0.89073 0.89170 0.89674 0.90092 0.90747 0.90966 0.91569 0.91936 0.92468 0.92793 0.93769 0.93937 0.94927 0.95355 0.96060 0.96316 0.97302 0.97563 0.98786 1.00166 1.00918 1.01735 1.01852 1.02170 1.02495 1.03533 1.03972 1.04630 1.05869 1.06043 1.07095 1.07430 1.08131 1.09237 1.10664 1.11788 1.12445 1.12937 1.13564 1.14053 1.14791 1.15439 1.16396 1.16898 1.18368 1.18871 1.20584 1.21391 1.23433 1.23817 1.25833 1.26703 1.26901 1.27663 1.27996 1.29801 1.30661 1.31509 1.32767 1.33031 1.34047 1.35143 1.35674 1.37308 1.39207 1.39329 1.43781 1.45460 1.45750 1.47495 1.47886 1.49563 1.49620 1.50787 1.51438 1.52799 1.52890 1.53748 1.54369 1.55476 1.55719 1.56874 1.57245 1.57718 1.58018 1.58831 1.59281 1.59942 1.60136 1.60337 1.60552 1.61657 1.61692 1.62543 1.63720 1.63813 1.64743 1.65176 1.65867 1.66076 1.66799 1.67654 1.68641 1.68740 1.69386 1.70051 1.70542 1.70826 1.71493 1.71707 1.73717 1.74244 1.75164 1.75751 1.76048 1.76214 1.77404 1.77924 1.78387 1.78797 1.78961 1.79571 1.79676 1.80510 1.80737 1.81893 1.82989 1.83448 1.83981 1.84856 1.86074 1.86816 1.87242 1.87904 1.89363 1.91058 1.92552 1.93473 1.94142 1.94613 1.95912 1.96523 1.97773 1.98624 1.98906 1.99846 2.00298 2.00753 2.02741 2.02807 2.04575 2.05043 2.06046 2.06223 2.07353 2.07961 2.08243 2.09303 2.10231 2.11661 2.12368 2.13465 2.13888 2.16174 2.16466 2.18234 2.20572 2.21400 2.22126 2.22788 2.23929 2.25534 2.26197 2.27072 2.27645 2.29012 2.29740 2.31627 2.32350 2.34935 2.35622 2.36426 2.37677 2.38188 2.39019 2.40326 2.42279 2.43182 2.43863 2.44450 2.45063 2.46270 2.47103 2.47655 2.48011 2.49749 2.52261 2.52712 2.53141 2.53911 2.55494 2.56688 2.57366 2.58230 2.59535 2.60325 2.60681 2.61579 2.62383 2.63891 2.64463 2.64912 2.64992 2.66387 2.67018 2.67438 2.68233 2.69193 2.70790 2.71086 2.72422 2.72975 2.73427 2.74292 2.75043 2.75145 2.76104 2.77018 2.78348 2.78666 2.78958 2.80171 2.80372 2.81336 2.82403 2.82988 2.83564 2.84386 2.84899 2.85736 2.85938 2.86597 2.87238 2.88805 2.89353 2.90806 2.91815 2.92098 2.94217 2.95065 2.96306 2.96861 2.97155 2.97913 2.99242 3.00339 3.01113 3.02856 3.03678 3.04134 3.06581 3.06609 3.08650 3.10761 3.11645 3.13400 3.15519 3.17161 3.18210 3.19283 3.21165 3.22927 3.25252 3.27476 3.28820 3.31040 3.34718 3.38299 3.40180 3.41426 3.44440 3.46301 3.50365 3.52380 3.52764 3.57786 3.58381 3.59911 3.64906 3.70707 3.72708 3.76893 3.79311 3.81159 3.82187 3.82229 3.84004 3.84523 3.86278 3.87660 3.88743 3.89650 3.99137 4.01385 4.02270 4.03915 4.04743 4.06662 4.07195 4.09987 4.15017 4.15614 4.17019 4.19752 4.21060 4.27147 4.34200 4.40978 4.41817 4.56124 4.57269 4.84736 5.12993 5.13561 5.21197 5.33014 5.54317 5.63506 5.90501 7.97909 9.76882 17.35057 17.48762 17.52013 23.57263 23.72979 23.77500 23.85620 23.88293 23.88625 23.89508 23.91954 23.92485 23.93793 23.95311 23.95407 23.96562 23.98394 24.01846 24.08009 24.09772 24.10509 24.19297 25.80677 26.04164 26.55772 35.53270 35.59525 49.92097 49.96812 189.15420 215.75985 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 0.536671 0.260696 -0.011844 -0.196993 -0.069232 0.013913 -0.303959 0.048829 -0.768012 -0.355066 0.266763 -0.171322 -0.759540 -0.640007 -0.075059 -0.077358 -0.490727 1.308279 -0.681387 -0.775607 0.443853 -0.702127 -0.419323 0.179860 -0.376075 0.149156 0.148567 0.122200 0.139657 0.164240 0.167245 0.138236 0.150480 0.171248 0.174315 0.140139 0.141949 0.236601 0.244127 0.139694 0.145610 0.143994 0.179553 0.170148 0.209517 0.171479 0.170328 0.196289 -0.00000 -5.3538 5.7951 -2.5906 8.3041 -167.9167 -172.4854 -164.9288 15.3173 -7.5161 1.1752 0.5269 -4.0417 3.5148 15.3173 -7.5161 1.1752 -33.8432 99.5237 -6.1526 -53.8224 109.1389 -34.7385 0.5540 -1.6170 3.6115 12.6294 -14116.1582 -3477.3950 -914.0114 339.4423 -138.2997 23.7016 3.9385 13.4156 -5.8163 -3074.0984 -2481.9274 -740.6359 59.7084 -27.9324 -0.7473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-27T00:00:00.000 0 Electronic spectrum pyridate CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.5859256 RMSD=4.206e-09 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3758445669 -0.9828794703 -0.1451770865 0 0.8782376558 -3.0151159526 0.1206562785 0 -1.4009307136 -2.0098217116 -0.4827687607 0 -0.580792995 -1.252363495 1.5008476632 0 -3.1882483873 1.1756542112 -0.5692265553 0 -4.4500175004 0.7637483261 -0.4207515206 0 3.977854505 0.905578815 2.0218520769 0 4.7599956966 1.2179893819 0.7420677477 0 3.5939296129 -0.5717076575 2.1884606319 0 5.0329371916 2.7127612881 0.5584885942 0 2.6249219395 -1.0558506614 1.1022243412 0 5.7524978486 3.0425073034 -0.7520773053 0 2.0740902425 -2.4460224325 1.4040813683 0 6.0014690167 4.5408888382 -0.9360683999 0 -0.460028389 -1.9438334957 0.5235081918 0 -2.4264484273 -1.0756643847 -0.4527136293 0 -2.174408261 0.3062402119 -0.6012193662 0 -0.8153462256 0.8675840587 -0.7831010782 0 0.0609704645 0.3293229883 -1.7345328982 0 -0.4016939453 1.954619365 -0.0019830311 0 -3.7147844723 -1.5211116824 -0.3135594182 0 1.3262093764 0.8848114825 -1.9120906451 0 0.8692438869 2.4967094559 -0.1742110995 0 1.7329993444 1.9678924449 -1.1340859207 0 -4.6943844142 -0.5269256662 -0.3142482832 0 3.0610226037 1.5091137267 2.035516358 0 4.5703156064 1.2230680713 2.8881865323 0 4.2053679067 0.855844456 -0.1293909311 0 5.7102027332 0.6682284893 0.7537066323 0 3.1236854182 -0.7074580472 3.1694249597 0 4.4959798094 -1.1959211652 2.1841876506 0 5.6260340408 3.0857500231 1.403744307 0 4.0792449428 3.2560928287 0.5886069822 0 1.7975374946 -0.3451949093 1.0247243133 0 3.1208140968 -1.0725754713 0.1286052324 0 6.7072397466 2.5035226332 -0.7863485909 0 5.1552909767 2.6648993458 -1.5913784256 0 2.858062712 -3.2064616257 1.3922588646 0 1.5679382985 -2.4906075794 2.3692417028 0 5.0580764858 5.0972345947 -0.9368702193 0 6.5135302134 4.7511137987 -1.8799966285 0 6.6200626742 4.9392324202 -0.1248451541 0 -0.2502718811 -0.5120956094 -2.3415521981 0 -1.0710800484 2.3598734149 0.7471933942 0 -3.9438170568 -2.570894048 -0.1927205439 0 1.9951137935 0.4671599232 -2.6556000758 0 1.1876408144 3.3286676351 0.4432452042 0 2.7207520675 2.3923917322 -1.2670276034 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355.7334999999997 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:-6.3758,-.9829,-.1452;.8782,-3.0151,.1207;-1.4009,-2.0098,-.4828;-.5808,-1.2524,1.5008;-3.1882,1.1757,-.5692;-4.45,.7637,-.4208;3.9779,.9056,2.0219;4.76,1.218,.7421;3.5939,-.5717,2.1885;5.0329,2.7128,.5585;2.6249,-1.0559,1.1022;5.7525,3.0425,-.7521;2.0741,-2.446,1.4041;6.0015,4.5409,-.9361;-.46,-1.9438,.5235;-2.4264,-1.0757,-.4527;-2.1744,.3062,-.6012;-.8153,.8676,-.7831;.061,.3293,-1.7345;-.4017,1.9546,-.002;-3.7148,-1.5211,-.3136;1.3262,.8848,-1.9121;.8692,2.4967,-.1742;1.733,1.9679,-1.1341;-4.6944,-.5269,-.3142;3.061,1.5091,2.0355;4.5703,1.2231,2.8882;4.2054,.8558,-.1294;5.7102,.6682,.7537;3.1237,-.7075,3.1694;4.496,-1.1959,2.1842;5.626,3.0857,1.4037;4.0792,3.2561,.5886;1.7975,-.3452,1.0247;3.1208,-1.0726,.1286;6.7072,2.5035,-.7863;5.1553,2.6649,-1.5914;2.8581,-3.2065,1.3923;1.5679,-2.4906,2.3692;5.0581,5.0972,-.9369;6.5135,4.7511,-1.88;6.6201,4.9392,-.1248;-.2503,-.5121,-2.3416;-1.0711,2.3599,.7472;-3.9438,-2.5709,-.1927;1.9951,.4672,-2.6556;1.1876,3.3287,.4432;2.7208,2.3924,-1.267; oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/pyridate/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyridate CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1348 A 1198 A 1198 1734 1348 100 100 2479.8593892171 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 -0.0576868106 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.538061 0.000000 5.091006 2.563074 0.000000 6.030310 2.672264 2.276204 0.000000 3.872965 5.880034 3.653661 4.120595 0.000000 2.614471 6.554635 4.122313 4.767405 1.335579 0.000000 10.745295 5.347337 6.610901 5.070446 7.624937 8.775845 0.000000 11.385867 5.776970 7.062294 5.933162 8.055797 9.294236 1.532055 0.000000 10.247503 4.197742 5.843994 4.285372 7.527021 8.561338 1.535426 2.579686 0.000000 12.013043 7.089556 8.048706 6.937162 8.439332 9.730570 2.553535 1.530536 3.938945 0.000000 9.087086 2.802339 4.430548 3.236375 6.447194 7.462249 2.554084 3.139841 1.534040 4.505177 0.000000 12.793309 7.823994 8.761855 7.976977 9.135399 10.459151 3.925622 2.558593 5.135049 1.531040 5.478750 0.000000 8.714493 1.844210 3.978221 2.912489 6.686007 7.496441 3.903741 4.591006 2.537364 6.006900 1.525487 6.950084 0.000000 13.577018 9.190069 9.895090 9.100907 9.793380 11.125013 5.104879 3.924163 6.457366 2.552216 6.846839 1.530028 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2.759557 2.402633 8.397599 8.968775 7.783237 9.757499 6.512510 10.518952 6.108749 11.469130 3.387154 1.370254 2.407223 3.785905 4.438423 4.811897 0.000000 8.119845 4.420653 4.226009 4.455595 4.718920 5.966871 4.744213 4.352752 4.906987 4.815080 3.812993 5.058983 4.759283 6.014780 4.138118 4.478358 3.782519 2.420986 1.393170 2.789023 5.809939 0.000000 8.037393 5.519714 5.055465 4.354765 4.285378 5.599864 4.125270 4.196742 4.735115 4.233187 4.163217 4.947524 5.326656 5.576633 4.687451 4.868368 3.774163 2.421289 2.790246 1.392411 6.097181 2.413971 0.000000 8.685525 5.209162 5.105677 4.760941 5.016511 6.339441 4.015947 3.639370 4.577330 3.782754 3.865182 4.178169 5.103066 4.987921 4.781066 5.198895 4.279354 2.797845 2.416842 2.416350 6.521101 1.394214 1.395378 0.000000 1.750368 6.118362 3.615829 4.554390 2.287409 1.317914 9.094898 9.671910 8.658043 10.289705 7.473848 11.048525 7.242088 11.852033 4.543042 2.337482 2.669606 4.148665 5.036246 4.968175 1.395716 6.386991 6.333715 6.943163 0.000000 10.000996 5.375862 6.215601 4.601570 6.778589 7.937540 1.097735 2.155057 2.153416 2.742048 2.764102 4.167255 4.125027 5.164126 5.158179 6.556272 5.984064 4.835535 4.960392 4.042312 7.785370 4.356941 3.265292 3.467060 8.355429 0.000000 11.570908 6.265211 7.580943 5.881020 8.494190 9.619067 1.096515 2.154491 2.159668 2.803693 3.488221 4.237857 4.679309 5.261279 6.397291 8.087057 7.649041 6.527639 6.519395 5.797338 9.296482 5.803560 4.969746 4.978333 9.957547 1.756939 0.000000 10.739796 5.110446 6.306148 5.478098 7.413589 8.660778 2.163812 1.094624 2.790018 2.146203 2.769344 2.750063 4.218555 4.178069 5.480000 6.914930 6.420766 5.063106 4.475459 4.737991 8.271194 3.386504 3.718087 2.891136 9.008430 2.534386 3.061668 0.000000 12.231381 6.108655 7.698639 6.619934 9.010553 10.228321 2.159990 1.097846 2.841579 2.162617 3.551460 2.811828 4.831445 4.235289 6.704298 8.408431 8.008368 6.707034 6.182234 6.291355 9.734611 5.135444 5.257305 4.590320 10.527315 3.060765 2.482578 1.754876 0.000000 10.064965 4.434220 5.958760 4.099297 7.573911 8.509688 2.156019 3.503844 1.096289 4.707455 2.154869 6.029185 2.690854 7.258227 4.623041 6.637729 6.581424 5.798206 5.874005 5.438086 7.717375 5.620324 5.150641 5.254685 8.561004 2.490555 2.428737 3.807379 3.797141 0.000000 11.120607 4.544853 6.522932 5.122867 8.500178 9.521391 2.170509 2.824248 1.096976 4.267203 2.165900 5.307049 2.834937 6.701752 5.280080 7.408625 7.383025 6.424410 6.111632 6.220326 8.588431 5.581791 5.687775 5.353010 9.547383 3.065684 2.520446 3.105937 2.644932 1.758545 0.000000 12.767067 7.836354 8.882681 7.573200 9.232153 10.499871 2.802088 2.162491 4.257021 1.097881 5.123519 2.159961 6.573949 2.780846 7.944286 9.252366 8.520121 7.154994 6.958204 6.291981 10.555719 5.858958 5.046183 4.779739 11.068602 3.076394 2.605320 3.056350 2.504804 4.875224 4.496535 0.000000 11.305584 7.056450 7.675287 6.547848 7.647566 8.943093 2.754884 2.154260 4.176975 1.098019 4.579488 2.154722 6.099161 2.769527 6.902787 7.884955 7.016088 5.616367 5.487212 4.703344 9.185994 4.410858 3.385655 3.183080 9.597028 2.486415 3.108441 2.508510 3.063384 4.825293 4.747628 1.756708 0.000000 8.281273 2.964950 3.908160 2.589615 5.450846 6.507772 2.704160 3.361488 2.152351 4.476191 1.093436 5.502296 2.152642 6.737326 2.811310 4.534144 4.341015 3.400916 3.329285 3.343635 5.793054 3.218687 3.221117 3.164648 6.631058 2.461007 3.690561 2.927819 4.050855 2.547478 3.057725 5.154845 4.285518 0.000000 9.501028 2.966930 4.658153 3.951869 6.733927 7.809697 2.869146 2.882697 2.172029 4.262604 1.092759 4.963393 2.146818 6.398647 3.706410 5.577640 5.520250 4.482051 3.846979 4.646399 6.864554 3.349091 4.230965 3.572795 7.846731 3.210141 3.871217 2.227470 3.182151 3.062663 2.476230 5.019340 4.457304 1.755897 0.000000 13.554822 8.078075 9.284658 8.511954 9.986544 11.298003 4.229534 2.789339 5.291430 2.157697 5.735954 1.096910 7.124749 2.161340 8.536067 9.815608 9.151284 7.698416 7.056847 7.173107 11.182120 5.730882 5.870005 5.015066 11.806927 4.716638 4.439394 3.066888 2.595026 6.228997 5.234467 2.510877 3.059938 5.958217 5.146656 0.000000 12.180512 7.313469 8.128104 7.603254 8.536820 9.861374 4.187720 2.773946 5.215425 2.153878 5.244258 1.097119 6.677432 2.159811 7.566041 8.530601 7.763258 6.287461 5.606025 5.823294 9.891094 4.234789 4.517394 3.522359 10.432397 4.344671 4.742107 2.512457 3.129544 6.177820 5.440177 3.060960 2.501943 5.213365 4.589788 1.755751 0.000000 9.621490 2.360782 4.804862 3.956769 7.720637 8.512204 4.308039 4.859616 2.849099 6.361010 2.182568 7.212874 1.092255 8.678914 3.654954 5.989180 6.452813 5.901184 5.486559 6.261524 6.996609 5.477574 6.239823 5.867037 8.193384 4.763573 4.978990 4.542354 4.853419 3.077969 2.711493 6.874134 6.625840 3.073539 2.493858 7.222632 6.975115 0.000000 8.467540 2.409758 4.144792 2.627623 6.685610 7.388551 4.178811 5.156609 2.796337 6.508463 2.186567 7.607137 1.090739 8.945569 2.796130 5.091230 5.536348 5.186016 5.202300 5.409455 6.003708 5.457261 5.641866 5.672634 7.090406 4.282341 4.803640 4.939427 5.454040 2.498052 3.206850 6.963913 6.519347 2.542290 3.072896 7.830166 7.425285 1.769566 0.000000 12.974171 9.186928 9.614324 8.834971 9.138699 10.461804 5.243176 4.237479 6.636891 2.814683 6.923771 2.176758 8.443042 1.095222 9.064151 9.713764 8.681885 7.239522 6.952720 6.368606 11.007003 5.711602 4.989058 4.570319 11.275164 5.069311 5.466090 4.400969 4.785333 7.368717 7.047039 3.138012 2.583601 6.640708 6.553990 3.077294 2.520731 8.900352 8.982583 0.000000 14.213524 9.801707 10.502437 9.889452 10.422406 11.757034 6.036739 4.736357 7.308135 3.506173 7.598405 2.184195 9.071525 1.094259 9.961409 10.766230 9.842380 8.366446 7.823613 7.692051 12.100122 6.469747 6.312687 5.581772 12.487058 6.145048 6.241695 4.854416 4.924600 8.172130 7.480329 3.787353 3.775558 7.526643 7.032806 2.507041 2.506074 9.348428 9.744611 1.768511 0.000000 14.281647 9.813281 10.618559 9.634888 10.514987 11.835071 5.278251 4.249593 6.699203 2.818348 7.308069 2.177993 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5.920814 5.152177 5.524538 5.767367 4.639973 3.401884 3.874038 2.147608 6.937354 3.396946 1.083874 2.153392 7.073727 3.058703 4.674802 3.943278 5.256224 5.241244 5.869233 4.547626 2.896165 3.769265 4.817375 5.714782 4.508052 6.811670 6.141502 4.473569 5.982132 5.694546 4.957232 2.476442 7.844816 4.294541 0.000000 9.767245 5.878917 6.081350 5.643188 6.073192 7.401932 3.821995 3.094220 4.635593 2.963334 4.184843 3.143136 5.564463 3.935566 5.668001 6.259728 5.362641 3.881136 3.398419 3.397301 7.592150 2.152592 2.152490 1.083295 8.025861 3.435515 4.696169 2.420595 3.999115 5.427111 5.285670 4.006798 2.456596 3.687660 3.756839 4.016900 2.471122 6.199824 6.196379 3.590023 4.508267 4.795373 4.291577 4.293732 8.378832 2.482177 2.480338 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:6.6431,-.8486,.5209;.3496,2.9896,-1.0548;2.2419,1.266,-.9198;1.1294,1.536,1.0476;2.9755,-2.081,.3485;4.2935,-1.9948,.547;-3.8904,1.0151,1.5371;-4.6639,.4754,.3298;-3.0836,2.2912,1.2574;-5.3695,-.852,.6171;-1.9589,2.067,.2386;-6.0872,-1.4351,-.6031;-1.0269,3.2707,.14;-6.7711,-2.7723,-.3112;1.2754,1.8263,-.111;2.931,.1715,-.4175;2.2779,-1.048,-.1321;.8236,-1.2538,-.3269;.2029,-.8897,-1.529;.0589,-1.8266,.6978;4.2849,.2771,-.2347;-1.1606,-1.1136,-1.707;-1.3062,-2.0351,.5194;-1.9174,-1.6859,-.6854;4.9137,-.87,.2519;-3.203,.2383,1.8963;-4.595,1.2072,2.355;-3.9814,.3313,-.5138;-5.4007,1.2225,.0069;-2.6453,2.6469,2.1972;-3.7511,3.0861,.9023;-6.0906,-.717,1.434;-4.6296,-1.579,.9773;-1.3845,1.185,.5349;-2.3755,1.8569,-.7495;-6.8292,-.7133,-.9658;-5.3611,-1.565,-1.4153;-1.5402,4.1528,-.2492;-.5813,3.5296,1.1013;-6.0434,-3.5195,.0229;-7.2738,-3.1696,-1.1982;-7.5224,-2.6656,.4785;.7864,-.4448,-2.3258;.5337,-2.0913,1.6349;4.8164,1.1964,-.4381;-1.6314,-.836,-2.6429;-1.8942,-2.4659,1.3216;-2.9793,-1.8504,-.8221; 0.3420058 0.0926907 0.0790161 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= 1.33D-06 NBF= 1198 NBsUse= 1194 1.00D-06 EigRej= 9.48D-07 NBFU= 1194 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= 1294 1291 1294 1294 1294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1856.59169385822 -1856.66510670889 -0.073412850671 -1856.66499013781 0.000116571077 -1856.66559159466 -0.000601456851 -1856.66563230420 -0.000040709539 -1856.66563691605 -0.000004611849 -1856.66563776824 -0.000000852194 -1856.66563779108 -0.000000022837 -1856.66563779917 -0.000000008093 -1856.66563779923 -0.000000000056 -1856.66563779931 -0.000000000080 -1856.66563779930 0.000000000010 -1856.66563780 12 1.850272446718e+03 -9.321683227749e+03 3.134934071639e+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. 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5.02839 5.07360 5.08748 5.10436 5.12989 5.13807 5.14959 5.15840 5.17138 5.21400 5.25358 5.26318 5.28386 5.30032 5.32900 5.35216 5.36158 5.36946 5.39189 5.40059 5.43072 5.43535 5.44869 5.48140 5.49777 5.50555 5.54401 5.56396 5.56901 5.59030 5.59503 5.59545 5.61072 5.62132 5.64446 5.66389 5.68130 5.72573 5.73847 5.78600 5.79251 5.80404 5.81681 5.84024 5.84906 5.85717 5.87492 5.89486 5.89585 5.90200 5.91401 5.93917 5.96166 5.96902 5.98663 5.99107 6.00667 6.07482 6.11380 6.26949 6.30737 6.38409 6.43937 6.63882 6.65337 6.82578 6.92086 7.03125 7.09242 7.12716 7.14029 7.16986 7.17854 7.18622 7.18752 7.19086 7.20270 7.21147 7.22063 7.22261 7.22732 7.23537 7.24586 7.27319 7.28054 7.29234 7.30184 7.32033 7.32439 7.34261 7.35759 7.36047 7.37055 7.37406 7.38498 7.38837 7.39900 7.40953 7.41380 7.42749 7.45599 7.46395 7.48183 7.50604 7.51166 7.51794 7.55091 7.56358 7.58410 7.61293 7.62025 7.63468 7.64365 7.68118 7.68230 7.69113 7.72040 7.73307 7.75253 7.76360 7.79718 7.80570 7.83636 7.87404 7.89237 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.344908 -0.326463 -0.591603 -0.625785 -0.587711 -0.826974 -0.150952 -0.255462 -0.472607 -0.525852 0.065952 -0.124568 -0.592455 -0.596342 0.859187 0.526591 0.925745 0.982542 -0.420797 -0.679224 0.450120 -0.379440 -0.400907 0.035895 0.111274 0.170052 0.131598 0.182699 0.141610 0.157428 0.166159 0.152027 0.196581 0.257211 0.176878 0.147230 0.167929 0.189866 0.214680 0.155132 0.145679 0.154683 0.156448 0.167856 0.188791 0.154201 0.155852 0.214157 -0.00000 -5.3320 5.7299 -2.6496 8.2633 -167.5444 -171.6668 -164.3199 14.6650 -7.5213 0.9512 0.2993 -3.8231 3.5238 14.6650 -7.5213 0.9512 -31.3336 98.4482 -6.3126 -51.2848 108.1595 -34.4871 1.7716 -1.0385 3.2360 11.9225 -14085.1402 -3465.6274 -912.3644 318.4065 -134.6830 16.1995 2.3084 13.1246 -6.5303 -3064.4411 -2474.3743 -738.3489 56.8394 -27.0206 -1.2783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-27T00:00:00.000 0 Single Point pyridate CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1856.6656378 RMSD=3.615e-09 Dipole=2.7586016,-1.7199431,-0.0344451 Quadrupole=-7.1825155,4.6986209,2.4838946,10.6378878,0.4299486,2.2080257 PG=C01 [X(C19H23Cl1N2O2S1)] 0 -6.3758445669 -0.9828794703 -0.1451770865 0 0.8782376558 -3.0151159526 0.1206562785 0 -1.4009307136 -2.0098217116 -0.4827687607 0 -0.580792995 -1.252363495 1.5008476632 0 -3.1882483873 1.1756542112 -0.5692265553 0 -4.4500175004 0.7637483261 -0.4207515206 0 3.977854505 0.905578815 2.0218520769 0 4.7599956966 1.2179893819 0.7420677477 0 3.5939296129 -0.5717076575 2.1884606319 0 5.0329371916 2.7127612881 0.5584885942 0 2.6249219395 -1.0558506614 1.1022243412 0 5.7524978486 3.0425073034 -0.7520773053 0 2.0740902425 -2.4460224325 1.4040813683 0 6.0014690167 4.5408888382 -0.9360683999 0 -0.460028389 -1.9438334957 0.5235081918 0 -2.4264484273 -1.0756643847 -0.4527136293 0 -2.174408261 0.3062402119 -0.6012193662 0 -0.8153462256 0.8675840587 -0.7831010782 0 0.0609704645 0.3293229883 -1.7345328982 0 -0.4016939453 1.954619365 -0.0019830311 0 -3.7147844723 -1.5211116824 -0.3135594182 0 1.3262093764 0.8848114825 -1.9120906451 0 0.8692438869 2.4967094559 -0.1742110995 0 1.7329993444 1.9678924449 -1.1340859207 0 -4.6943844142 -0.5269256662 -0.3142482832 0 3.0610226037 1.5091137267 2.035516358 0 4.5703156064 1.2230680713 2.8881865323 0 4.2053679067 0.855844456 -0.1293909311 0 5.7102027332 0.6682284893 0.7537066323 0 3.1236854182 -0.7074580472 3.1694249597 0 4.4959798094 -1.1959211652 2.1841876506 0 5.6260340408 3.0857500231 1.403744307 0 4.0792449428 3.2560928287 0.5886069822 0 1.7975374946 -0.3451949093 1.0247243133 0 3.1208140968 -1.0725754713 0.1286052324 0 6.7072397466 2.5035226332 -0.7863485909 0 5.1552909767 2.6648993458 -1.5913784256 0 2.858062712 -3.2064616257 1.3922588646 0 1.5679382985 -2.4906075794 2.3692417028 0 5.0580764858 5.0972345947 -0.9368702193 0 6.5135302134 4.7511137987 -1.8799966285 0 6.6200626742 4.9392324202 -0.1248451541 0 -0.2502718811 -0.5120956094 -2.3415521981 0 -1.0710800484 2.3598734149 0.7471933942 0 -3.9438170568 -2.570894048 -0.1927205439 0 1.9951137935 0.4671599232 -2.6556000758 0 1.1876408144 3.3286676351 0.4432452042 0 2.7207520675 2.3923917322 -1.2670276034