Gaussian 16 GINC-DEPAZ05 ALCAMI Optimization topramezone CONF8 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 95 95 660 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C16H17N3O5S)] C1[X(C16H17N3O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 346.25329999999974 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4046,-1.6329,.1267;3.4385,2.5966,1.2957;3.5578,-3.0284,-.2519;4.2896,-.6226,-.4341;-2.7674,-.3655,-2.2788;-5.2937,.2741,-1.3464;2.5405,1.5752,1.2762;-5.1264,.496,.9646;-4.1999,.4172,1.9523;1.3019,.1667,-.2117;1.7098,-1.1665,-.2317;-.0295,.4859,-.5052;2.2607,1.2526,.0825;-.9113,-.5509,-.8191;2.9478,2.1014,-.9457;.8323,-2.185,-.5635;-.4784,-1.8682,-.8652;3.9379,2.8138,-.0343;-.4769,1.9206,-.5356;-2.3525,-.2881,-1.1282;-3.2354,.0079,-.0402;3.4945,-1.5437,1.9069;-4.5948,.258,-.2326;-3.0753,.1268,1.3623;-6.4926,.8065,1.295;3.4263,1.502,-1.7173;2.2347,2.7739,-1.4317;1.1722,-3.2106,-.5966;-1.1732,-2.6541,-1.131;4.9358,2.3774,-.115;4.0025,3.8881,-.2028;.0533,2.5254,.1974;-.299,2.3555,-1.5213;-1.54,2.0256,-.3303;2.8009,-2.2635,2.3351;4.5156,-1.8082,2.1806;3.2628,-.5361,2.2433;-2.1712,.0063,1.94;-6.8982,.0453,1.9585;-7.0878,.841,.3872;-6.5437,1.7731,1.7921;-4.6661,.0522,-2.063; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485015/Gau-3083778.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485015/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization topramezone CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 22 24 25 25 25 3 4 11 22 7 18 20 23 42 13 9 23 25 24 11 12 13 16 14 19 15 17 20 18 26 27 17 28 29 30 31 32 33 34 21 23 24 35 36 37 38 39 40 41 1.4541 1.4554 1.794 1.7848 1.3602 1.4373 1.2255 1.315 0.9781 1.2678 1.3565 1.3314 1.4394 1.3027 1.3943 1.4002 1.4782 1.3847 1.3968 1.5031 1.4999 1.3874 1.4972 1.5227 1.0879 1.0941 1.3817 1.0809 1.0821 1.0921 1.0893 1.0882 1.092 1.0878 1.4321 1.3955 1.4166 1.0874 1.0897 1.0872 1.0796 1.0882 1.086 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 11 7 23 2 9 9 23 8 11 11 12 1 1 10 10 10 14 7 7 10 12 12 17 13 13 13 18 18 26 11 11 17 14 14 16 2 2 2 15 15 30 12 12 12 32 32 33 5 5 14 20 20 23 1 1 1 35 35 36 6 6 8 9 9 21 8 8 8 39 39 40 1 1 1 1 1 1 2 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 11 22 11 22 22 18 42 13 23 25 25 24 12 13 13 10 16 16 14 19 19 10 15 15 17 20 20 18 26 27 26 27 27 17 28 28 16 29 29 15 30 31 30 31 31 32 33 34 33 34 34 14 21 21 23 24 24 35 36 37 36 37 37 8 21 21 21 38 38 39 40 41 40 41 41 120.1247 107.2761 107.5977 108.4816 108.6044 103.5232 109.247 106.0724 110.5034 111.8153 119.5816 128.6031 105.8327 119.5475 121.0326 119.4032 121.4697 117.0888 121.4203 118.5629 120.3233 121.0649 121.1605 113.6027 125.199 121.0182 121.5879 117.3923 98.7645 112.0781 110.7173 113.3478 113.7071 108.0782 119.0001 120.3864 120.6098 120.4218 119.8307 119.7455 104.9047 108.9912 108.2264 111.2802 114.0423 109.1823 111.8289 110.4819 112.2882 107.8925 107.1823 106.9223 120.5725 121.1696 118.2218 122.1983 134.4123 103.3892 109.1239 106.5948 110.1298 109.7594 110.8368 110.298 123.1767 129.5454 107.2779 111.6848 120.3648 127.9505 110.0515 109.5838 109.9378 109.1221 108.984 109.1399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 22 22 3 3 3 4 4 4 11 11 11 18 7 7 7 42 42 2 2 23 25 9 9 25 25 9 9 9 23 23 23 8 8 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 19 19 10 10 10 14 14 14 7 7 7 10 10 10 12 12 20 20 12 12 17 17 13 13 13 26 26 26 27 27 27 11 11 28 28 5 5 14 14 20 20 24 24 20 20 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 7 18 18 18 23 23 13 13 9 9 23 23 23 23 25 25 25 25 25 25 24 24 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 10 16 10 16 10 16 35 36 37 35 36 37 35 36 37 13 15 30 31 8 21 10 15 24 24 6 21 6 21 39 40 41 39 40 41 21 38 1 16 1 16 14 19 14 19 7 15 7 15 17 28 17 28 17 20 17 20 32 33 34 32 33 34 18 26 27 18 26 27 16 29 16 29 5 21 5 21 2 30 31 2 30 31 2 30 31 14 29 14 29 23 24 23 24 6 8 6 8 9 38 9 38 -168.1812 10.1648 -37.024 141.322 78.2128 -103.4412 -51.1753 67.2951 -173.0508 177.3474 -64.1822 55.4719 62.1982 -179.3314 -59.6772 -9.6895 16.657 -102.604 138.7646 -178.9439 1.0257 -179.8327 -1.9568 0.039 179.9853 179.8487 -0.1268 -0.0916 179.9329 -60.7412 179.2601 59.3099 119.1951 -0.8037 -120.7538 0.0656 -179.9085 179.6412 1.3668 1.1394 -177.135 -0.3842 -177.8695 178.1422 0.6569 -84.1652 98.2169 97.3308 -80.2871 -179.1106 0.1961 -0.7637 178.543 -1.1805 179.2829 176.2854 -3.2512 -33.8514 86.3416 -154.3895 148.727 -91.0799 28.189 11.6117 131.2986 -107.9424 -170.6127 -50.9259 69.8332 1.8068 -178.7043 -178.6378 0.8511 106.2425 -75.9175 -73.3102 104.5297 -15.9517 101.7625 -134.1906 -134.6881 -16.9738 107.0731 101.3467 -140.939 -16.8922 -0.8186 179.6921 179.8763 0.387 -1.7829 178.0189 -179.6093 0.1925 0.0347 -179.992 -179.8198 0.1536 -179.9655 0.0062 -0.1379 179.8338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1050 685 2425.0683228053 42 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= 660 RedAO= T EigKep= 2.64D-06 NBF= 660 NBsUse= 654 1.00D-06 EigRej= 9.32D-07 NBFU= 654 Berny optimization. local minimum Step number 25 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00153 0.00550 0.00617 0.00983 0.00991 0.01176 0.01389 0.01587 0.01633 0.01770 0.01812 0.01871 0.01906 0.02091 0.02158 0.02266 0.02297 0.02305 0.02427 0.02539 0.02775 0.03184 0.03602 0.03852 0.04453 0.04501 0.05184 0.05565 0.05738 0.06129 0.06504 0.06799 0.07039 0.07413 0.07741 0.07869 0.07965 0.08872 0.08946 0.09221 0.11194 0.11347 0.12472 0.14822 0.15710 0.15798 0.15948 0.15984 0.16001 0.16003 0.16024 0.16042 0.16086 0.16172 0.16301 0.16500 0.18604 0.20432 0.22108 0.22698 0.23113 0.23919 0.24114 0.24456 0.24817 0.24961 0.24995 0.25058 0.25115 0.25320 0.25480 0.26728 0.26959 0.27749 0.28264 0.29649 0.31537 0.32231 0.32776 0.34115 0.34393 0.34401 0.34667 0.34723 0.34859 0.34965 0.35000 0.35018 0.35048 0.35093 0.35136 0.35254 0.35332 0.35433 0.35742 0.35885 0.36101 0.36749 0.39363 0.40440 0.40751 0.41997 0.42571 0.43891 0.46015 0.46628 0.48067 0.48955 0.50289 0.51324 0.52119 0.55617 0.59398 0.63597 0.64221 0.72197 0.86974 0.91354 0.93899 -2.21253234e-08 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 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 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 2.77231 2.77866 3.44000 3.41022 2.64031 2.76246 2.34669 2.50493 1.86621 2.41147 2.60989 2.53058 2.74209 2.48676 2.64660 2.66268 2.80860 2.62943 2.65645 2.85864 2.85845 2.64125 2.83973 2.88854 2.05641 2.07008 2.62054 2.04555 2.04701 2.06473 2.05830 2.06488 2.06413 2.05549 2.71462 2.65615 2.69291 2.05810 2.06068 2.05773 2.04073 2.06140 2.05789 2.06133 2.09347 1.87091 1.88637 1.89686 1.88741 1.80824 1.89165 1.83059 1.91766 1.94491 2.10286 2.23537 1.84130 2.08616 2.11331 2.08363 2.12036 2.03888 2.12387 2.06666 2.07703 2.13917 2.10117 1.98993 2.19186 2.11023 2.14841 2.02454 1.72951 1.94471 1.92608 1.97492 1.97985 1.90386 2.07296 2.08898 2.12122 2.10483 2.07861 2.09965 1.82729 1.88368 1.87152 1.94295 2.00289 1.92773 1.93697 1.92845 1.95930 1.86776 1.88962 1.87831 2.09125 2.09767 2.09245 2.11285 2.36421 1.80558 1.88507 1.84239 1.89670 1.93487 1.95428 1.94567 2.15345 2.24992 1.87980 1.95314 2.09365 2.23639 1.91413 1.89178 1.91415 1.91691 1.90979 1.91701 -2.99239 0.16169 -0.70575 2.44832 1.29848 -1.83064 -0.89571 1.17481 -3.01937 3.09644 -1.11622 0.97278 1.08548 -3.12718 -1.03818 -0.20090 0.33583 -1.73556 2.47068 -3.10473 0.03012 3.13510 -0.02848 0.00204 3.13363 3.12919 -0.00689 -0.00144 -3.13753 -1.04545 -3.13814 1.05223 2.08431 -0.00838 -2.10120 0.00368 -3.13779 -3.09121 0.03730 0.06471 -3.08997 -0.00752 -3.12263 3.11999 0.00489 -1.59663 1.56966 1.55927 -1.55763 3.11096 -0.03828 -0.01812 3.11582 -0.04069 3.09745 3.07341 -0.07163 -1.16251 0.90653 3.00338 2.00673 -2.20742 -0.11057 0.22697 2.31053 -1.85480 -2.93794 -0.85439 1.26347 0.06083 -3.09663 -3.07755 0.04819 2.15543 -1.05085 -0.98946 2.08744 -0.31922 1.71160 -2.36595 -2.38019 -0.34936 1.85626 1.72210 -2.53026 -0.32464 -0.03079 3.12686 3.11860 -0.00694 -0.03255 3.06706 -3.10921 -0.00960 -0.01590 3.11978 -3.12722 0.00846 -3.11224 0.02923 -0.00762 3.13385 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 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0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00006 -0.00002 0.00004 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00005 -0.00007 0.00005 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00005 -0.00001 0.00006 -0.00001 0.00005 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00007 -0.00010 -0.00010 -0.00008 0.00031 -0.00051 -0.00061 -0.00056 0.00007 0.00008 0.00002 0.00003 -0.00020 -0.00013 0.00007 0.00006 -0.00001 -0.00002 0.00046 0.00047 0.00046 0.00054 0.00055 0.00054 0.00026 0.00008 0.00008 0.00001 0.00005 -0.00002 0.00001 0.00004 0.00003 0.00007 0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00007 -0.00001 -0.00000 -0.00002 -0.00002 -0.00006 -0.00005 0.00001 -0.00000 -0.00001 0.00005 0.00003 0.00002 -0.00033 -0.00036 -0.00040 -0.00032 -0.00034 -0.00038 0.00002 0.00001 0.00002 0.00001 0.00027 0.00027 0.00027 0.00027 0.00048 0.00052 0.00050 0.00054 0.00058 0.00056 0.00058 0.00061 0.00059 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00016 0.00005 -0.00016 -0.00006 -0.00006 0.00008 0.00009 -0.00004 0.00015 -0.00022 -0.00003 2.77232 2.77867 3.44001 3.41024 2.64025 2.76250 2.34670 2.50493 1.86622 2.41147 2.60988 2.53057 2.74210 2.48676 2.64659 2.66270 2.80861 2.62943 2.65645 2.85864 2.85842 2.64126 2.83971 2.88858 2.05642 2.07007 2.62053 2.04555 2.04701 2.06472 2.05831 2.06488 2.06413 2.05549 2.71462 2.65616 2.69291 2.05809 2.06068 2.05773 2.04073 2.06139 2.05789 2.06134 2.09346 1.87091 1.88637 1.89688 1.88741 1.80823 1.89171 1.83057 1.91770 1.94491 2.10286 2.23537 1.84131 2.08615 2.11333 2.08362 2.12035 2.03888 2.12389 2.06666 2.07701 2.13919 2.10112 1.98995 2.19189 2.11022 2.14844 2.02452 1.72957 1.94464 1.92613 1.97490 1.97987 1.90383 2.07295 2.08899 2.12123 2.10483 2.07859 2.09965 1.82732 1.88367 1.87152 1.94302 2.00283 1.92770 1.93697 1.92842 1.95932 1.86776 1.88963 1.87831 2.09123 2.09766 2.09248 2.11285 2.36421 1.80558 1.88506 1.84239 1.89668 1.93487 1.95428 1.94569 2.15346 2.24991 1.87980 1.95314 2.09364 2.23641 1.91410 1.89178 1.91417 1.91692 1.90979 1.91700 -2.99240 0.16174 -0.70576 2.44838 1.29846 -1.83058 -0.89581 1.17472 -3.01946 3.09636 -1.11630 0.97271 1.08538 -3.12728 -1.03826 -0.20060 0.33532 -1.73616 2.47012 -3.10466 0.03020 3.13511 -0.02845 0.00185 3.13350 3.12926 -0.00683 -0.00145 -3.13754 -1.04499 -3.13767 1.05269 2.08485 -0.00783 -2.10066 0.00394 -3.13771 -3.09113 0.03730 0.06476 -3.08999 -0.00752 -3.12259 3.12002 0.00495 -1.59661 1.56966 1.55927 -1.55765 3.11089 -0.03835 -0.01813 3.11582 -0.04071 3.09743 3.07336 -0.07169 -1.16250 0.90653 3.00337 2.00678 -2.20738 -0.11054 0.22664 2.31017 -1.85520 -2.93826 -0.85473 1.26309 0.06085 -3.09662 -3.07753 0.04819 2.15570 -1.05058 -0.98919 2.08771 -0.31874 1.71212 -2.36546 -2.37965 -0.34879 1.85682 1.72268 -2.52965 -0.32404 -0.03079 3.12687 3.11859 -0.00694 -0.03251 3.06690 -3.10916 -0.00976 -0.01597 3.11972 -3.12714 0.00855 -3.11228 0.02938 -0.00784 3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001789 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.090938e-08 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 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 22 24 25 25 25 3 4 11 22 7 18 20 23 42 13 9 23 25 24 11 12 13 16 14 19 15 17 20 18 26 27 17 28 29 30 31 32 33 34 21 23 24 35 36 37 38 39 40 41 1.467 1.4704 1.8204 1.8046 1.3972 1.4618 1.2418 1.3256 0.9876 1.2761 1.3811 1.3391 1.4511 1.3159 1.4005 1.409 1.4862 1.3914 1.4057 1.5127 1.5126 1.3977 1.5027 1.5286 1.0882 1.0954 1.3867 1.0825 1.0832 1.0926 1.0892 1.0927 1.0923 1.0877 1.4365 1.4056 1.425 1.0891 1.0905 1.0889 1.0799 1.0908 1.089 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 11 7 23 2 9 9 23 8 11 11 12 1 1 10 10 10 14 7 7 10 12 12 17 13 13 13 18 18 26 11 11 17 14 14 16 2 2 2 15 15 30 12 12 12 32 32 33 5 5 14 20 20 23 1 1 1 35 35 36 6 6 8 9 9 21 8 8 8 39 39 40 1 1 1 1 1 1 2 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 11 22 11 22 22 18 42 13 23 25 25 24 12 13 13 10 16 16 14 19 19 10 15 15 17 20 20 18 26 27 26 27 27 17 28 28 16 29 29 15 30 31 30 31 31 32 33 34 33 34 34 14 21 21 23 24 24 35 36 37 36 37 37 8 21 21 21 38 38 39 40 41 40 41 41 119.9467 107.1951 108.081 108.6818 108.1407 103.6047 108.3835 104.885 109.8737 111.4351 120.4849 128.0771 105.4987 119.5284 121.0836 119.383 121.4877 116.8195 121.6889 118.4108 119.0052 122.5657 120.3879 114.0146 125.5841 120.9072 123.0951 115.9974 99.0938 111.4239 110.3562 113.1548 113.4373 109.0829 118.7716 119.6898 121.537 120.5976 119.0953 120.3008 104.6958 107.9271 107.2303 111.3226 114.7571 110.4506 110.9803 110.4921 112.2598 107.0148 108.2675 107.619 119.8198 120.1874 119.8885 121.0574 135.4592 103.4522 108.0064 105.5612 108.6727 110.8599 111.9719 111.4788 123.3835 128.911 107.7046 111.907 119.9573 128.1357 109.6714 108.3908 109.6728 109.8309 109.4228 109.8364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 22 22 3 3 3 4 4 4 11 11 11 18 7 7 7 42 42 2 2 23 25 9 9 25 25 9 9 9 23 23 23 8 8 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 19 19 10 10 10 14 14 14 7 7 7 10 10 10 12 12 20 20 12 12 17 17 13 13 13 26 26 26 27 27 27 11 11 28 28 5 5 14 14 20 20 24 24 20 20 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 7 18 18 18 23 23 13 13 9 9 23 23 23 23 25 25 25 25 25 25 24 24 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 10 16 10 16 10 16 35 36 37 35 36 37 35 36 37 13 15 30 31 8 21 10 15 24 24 6 21 6 21 39 40 41 39 40 41 21 38 1 16 1 16 14 19 14 19 7 15 7 15 17 28 17 28 17 20 17 20 32 33 34 32 33 34 18 26 27 18 26 27 16 29 16 29 5 21 5 21 2 30 31 2 30 31 2 30 31 14 29 14 29 23 24 23 24 6 8 6 8 9 38 9 -171.4511 9.264 -40.4365 140.2785 74.3972 -104.8877 -51.3205 67.3118 -172.9974 177.4132 -63.9546 55.7362 62.1936 -179.1742 -59.4834 -11.5109 19.2417 -99.4401 141.5595 -177.8878 1.7257 179.6278 -1.6319 0.117 179.5435 179.2895 -0.3948 -0.0827 -179.767 -59.9 -179.802 60.2884 119.4219 -0.4801 -120.3897 0.211 -179.7822 -177.1132 2.1369 3.7076 -177.0424 -0.431 -178.9132 178.7623 0.2801 -91.48 89.9349 89.3396 -89.2455 178.2451 -2.1931 -1.0383 178.5235 -2.3312 177.4708 176.0937 -4.1043 -66.6069 51.9402 172.0808 114.9772 -126.4757 -6.3351 13.0044 132.3835 -106.2722 -168.3317 -48.9527 72.3917 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0501901216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.25329999999974 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7.171705 3.650432 2.306301 5.861617 5.370752 4.972057 4.306176 1.756576 0.000000 6.240625 5.363023 7.240868 6.454421 3.387593 4.338053 4.477512 4.178038 3.898782 3.433782 4.594254 2.172111 3.947358 2.690033 4.577928 4.867515 4.078869 5.635949 1.087720 2.590649 2.658231 6.719690 3.587019 2.972879 5.451607 5.196185 4.045804 5.935317 4.751303 6.553734 5.980444 1.766976 1.759395 0.000000 2.378623 5.023979 2.820371 3.559797 7.381347 9.185641 4.014436 8.593040 7.657472 3.803652 3.015895 4.826705 4.177740 5.139343 5.369573 3.544245 4.612429 5.619255 5.971457 6.464928 6.887738 1.089097 8.229835 6.541056 9.951171 5.401367 6.257654 3.549893 5.322956 5.446364 6.681811 5.838733 6.419591 6.823933 0.000000 2.345541 4.665125 2.904020 2.880072 8.650595 10.615181 4.101545 10.064034 9.099480 4.470187 3.785254 5.755889 4.331881 6.336048 5.133127 4.650844 5.879362 5.040643 6.761791 7.769262 8.286862 1.090466 9.672081 7.954472 11.447024 5.033082 6.175729 4.614762 6.682189 4.545180 6.077564 6.621133 6.950259 7.742896 1.794725 0.000000 2.387593 3.270029 3.559417 2.865511 7.533748 9.293229 2.454360 8.574880 7.553586 3.187061 3.000787 4.371041 2.918927 5.158584 4.020149 4.095134 5.057711 3.971122 5.183114 6.526899 6.885031 1.088906 8.268572 6.432988 9.946385 4.259814 4.957421 4.469909 5.993803 3.843514 4.996664 4.910054 5.431924 6.179804 1.805348 1.801221 0.000000 6.235993 5.846979 7.106698 6.964941 4.316132 4.564622 4.661161 3.175579 2.077775 4.021451 4.748425 3.131713 4.738928 3.175520 6.031238 4.809225 4.111293 6.721818 3.098603 3.119907 2.257772 5.992512 3.280767 1.079910 4.486201 6.698776 5.997435 5.705060 4.626367 7.461424 7.312935 2.704280 4.167066 3.077978 5.680704 7.048117 5.479671 0.000000 10.701197 10.457817 11.293669 11.539927 5.906235 3.696592 9.369620 2.088340 2.755046 8.476870 9.060898 7.265691 9.341509 6.683505 10.459301 8.625377 7.465047 11.271171 6.970558 5.518724 4.198817 10.559579 3.197108 3.904922 1.090843 11.086301 10.156150 9.337868 7.322256 12.106355 11.705605 6.828776 7.926404 6.235684 10.042393 11.612783 10.168156 4.764311 0.000000 10.850721 10.651239 11.432300 11.580794 5.153530 2.543222 9.594243 2.070878 3.342234 8.452920 9.095561 7.112126 9.357839 6.459783 10.296255 8.612510 7.324955 11.263544 6.722657 5.079229 3.965933 10.993645 2.620589 4.211017 1.088988 10.857375 9.847761 9.366839 7.127496 12.144553 11.634837 6.816196 7.556651 5.803453 10.575406 12.077616 10.621592 5.246355 1.783766 0.000000 10.818749 9.954191 11.586849 11.454005 5.939708 3.706735 9.021837 2.088333 2.757660 8.317422 9.139989 7.037029 8.988682 6.707094 9.935199 8.905724 7.747295 10.703867 6.388646 5.533539 4.203149 10.755462 3.202056 3.910846 1.090811 10.644948 9.481108 9.757436 7.780451 11.634550 10.986963 6.219868 7.205264 5.552667 10.405486 11.817884 10.229272 4.772271 1.780781 1.783800 0.000000 8.499406 9.204950 8.901598 9.178788 1.865419 0.987554 8.063953 3.107797 4.079036 6.259376 6.691917 4.936222 7.412656 3.948598 8.179411 6.013952 4.635621 9.452210 4.994186 2.469701 2.466225 9.140023 1.845237 3.778336 3.915084 8.455726 7.754687 6.717756 4.319405 10.215898 9.941104 5.612140 5.697712 4.129696 8.830784 10.210308 8.973413 4.715763 4.615325 3.529269 4.638571 0.000000 C16H17N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5712,-1.3644,.4475;3.1693,3.096,.4594;3.8377,-2.8067,.4795;4.3926,-.4848,-.3974;-2.8405,-1.5829,-1.7572;-5.3291,-.7584,-1.0764;2.3118,2.0253,.7248;-5.1443,.5953,.8307;-4.1725,1.095,1.6753;1.2932,.1129,-.3053;1.8234,-1.1503,-.014;-.0793,.2392,-.5982;2.158,1.3213,-.3284;-.8731,-.9209,-.5964;2.8941,1.854,-1.5377;1.0379,-2.2983,-.0482;-.3082,-2.177,-.3588;3.7966,2.8727,-.8419;-.6346,1.6053,-.9355;-2.3559,-.9009,-.8395;-3.2153,-.1568,.0387;3.6423,-.7439,2.1405;-4.6091,-.1525,-.1428;-3.0302,.6437,1.2031;-6.5455,.8914,1.064;3.4487,1.0665,-2.0441;2.1895,2.3067,-2.2438;1.4866,-3.2613,.1593;-.9396,-3.056,-.4057;4.7955,2.4654,-.6683;3.8611,3.8396,-1.3392;-.5891,2.2707,-.0699;-.0463,2.0721,-1.7287;-1.6667,1.5581,-1.2754;2.9967,-1.3692,2.7557;4.6846,-.844,2.4452;3.3242,.2975,2.1438;-2.1044,.8961,1.6985;-6.8411,.5187,2.0457;-7.1338,.4006,.2901;-6.7049,1.9696,1.0222;-4.6716,-1.2534,-1.6223; 0.4039828 0.1087929 0.0968795 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= 678 678 678 678 678 MxSgAt= 42 MxSgA2= 42. 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= 660 RedAO= T EigKep= 1.04D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.28D-07 NBFU= 655 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= 678 678 678 678 678 MxSgAt= 42 MxSgA2= 42. 1 -1.81785945e+00 7.49810985e-01 9.16906678e-02 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 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004205268 0.000184917 0.007700649 0.010724180 0.014577860 0.012654475 0.002114755 -0.014393466 -0.004537988 0.010242198 0.011088129 -0.006884639 -0.007205729 -0.000822960 -0.017172228 -0.009045456 0.000904634 -0.008269862 -0.011043399 -0.012604050 0.011194922 -0.011602232 0.002313038 -0.001536837 -0.000878810 0.002216998 0.018173623 0.001812289 0.002636111 0.001264348 -0.001870780 -0.000457610 -0.002210341 -0.001524741 0.002651095 0.000046998 -0.004940188 -0.003941646 -0.007068183 -0.000879403 0.000104910 -0.000962067 0.000284453 0.000982438 -0.006352534 -0.000317010 -0.005829968 -0.000197079 -0.002936889 -0.004545487 -0.000968288 0.008196097 0.005832170 -0.012047062 -0.001882552 0.004644235 0.001014162 0.004127035 0.000379152 0.012751382 0.004085463 -0.000988049 -0.002453330 0.002036865 0.000732948 0.010367076 0.002981640 -0.000764117 -0.000709610 0.015433910 -0.003159725 0.000732269 -0.008240283 0.001709564 0.000720852 0.000793478 -0.001701762 0.000280724 -0.001242534 0.000717549 0.000293206 0.001712145 -0.000523073 0.000282406 -0.001115163 -0.000535237 -0.000503508 0.000503222 -0.001317942 0.001634813 -0.000417859 0.000944788 0.001193694 0.001593674 0.000386353 0.000961058 0.000718104 0.000544544 -0.001868415 -0.001336638 -0.000767468 -0.000086214 -0.001462199 -0.001679219 -0.001268064 0.001333983 -0.000556856 -0.001340513 -0.000550886 0.002122837 -0.001898763 0.000509469 0.000028944 0.000144862 -0.000066713 -0.001706693 0.001437561 0.000272141 -0.000339553 -0.002783117 0.000620002 0.001787852 0.001071037 0.002669633 -0.000856183 -0.002801477 0.018173623 0.005405147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1558.76524765489 -1558.76525429868 -0.000006643784 -1558.76525425139 0.000000047291 -1558.76525438047 -0.000000129085 -1558.76525438336 -0.000000002888 -1558.76525438419 -0.000000000834 -1558.76525438448 -0.000000000286 -1558.76525438440 0.000000000080 -1558.76525438434 0.000000000056 -1558.76525438442 -0.000000000074 -1558.76525438 10 1.553731099581e+03 -8.477321625368e+03 2.953729046451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414626241 LenY= 1414156331 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) PT230862.200S 2024-09-12T01:28:24.000 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.838526 0.128154 -0.055111 -0.127577 -0.296731 -0.256853 -0.222872 0.039113 -0.200447 0.259701 -0.087252 0.067788 -0.458050 0.652199 -0.335667 -0.471797 -0.386946 -0.351627 -0.629320 -0.165005 -0.114233 -0.676866 0.358165 -0.486664 -0.237565 0.203655 0.163067 0.179809 0.137413 0.184206 0.163031 0.187684 0.185834 0.169976 0.202643 0.223450 0.255108 0.139053 0.178207 0.170824 0.180548 0.292429 -0.00000 -89.06084 -19.19256 -19.17238 -19.13561 -19.12466 -19.12347 -14.41672 -14.37921 -14.35473 -10.30392 -10.29039 -10.23685 -10.23554 -10.23414 -10.23345 -10.23206 -10.22872 -10.22463 -10.21981 -10.21490 -10.21139 -10.21077 -10.20020 -10.19729 -10.19143 -8.12500 -6.08753 -6.08681 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2.79862 2.80718 2.81456 2.82610 2.83807 2.84059 2.84970 2.85211 2.86852 2.87446 2.88205 2.88448 2.89143 2.89778 2.90550 2.91780 2.92864 2.94634 2.95531 2.96418 2.97383 2.99698 3.00276 3.00446 3.01368 3.02055 3.04240 3.06609 3.06934 3.07375 3.08042 3.08959 3.11511 3.12529 3.13761 3.15650 3.17839 3.18303 3.20243 3.20351 3.22009 3.25319 3.27131 3.29632 3.31286 3.32224 3.34446 3.35236 3.37438 3.42254 3.43529 3.44226 3.45688 3.49473 3.51450 3.58046 3.59466 3.59840 3.62849 3.67074 3.69226 3.70229 3.71247 3.72616 3.73510 3.74739 3.77634 3.79295 3.83837 3.84286 3.84965 3.87198 3.87810 3.90783 3.92582 3.95737 3.98795 3.99413 4.07426 4.10874 4.16146 4.19235 4.21747 4.22557 4.27851 4.31909 4.40219 4.43081 4.61617 4.67827 4.84747 4.97413 4.98007 5.03822 5.04325 5.07699 5.09106 5.11639 5.15410 5.17681 5.30146 5.32543 5.37087 5.41970 5.46004 5.72998 5.74683 5.77309 8.19727 17.35122 17.44931 17.55872 23.52999 23.73772 23.82676 23.85733 23.88062 23.89954 23.90994 23.92031 23.92929 23.95231 23.95797 23.97677 24.04641 24.06725 24.07230 24.14963 35.50783 35.55547 35.55804 49.88763 49.91704 49.93547 49.94506 50.00111 189.32148 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.699110 0.086065 -0.053426 -0.137417 -0.317607 -0.270022 -0.167375 0.037412 -0.179395 0.405704 -0.542315 -0.241714 -0.457751 0.654577 -0.288698 -0.255811 -0.178913 -0.325632 -0.510698 -0.079993 -0.061233 -0.643127 0.442363 -0.629310 -0.233655 0.210330 0.159165 0.182308 0.146169 0.186446 0.166209 0.198794 0.158155 0.172805 0.204618 0.225556 0.258559 0.147290 0.178400 0.172471 0.179450 0.302135 -0.00000 -1.61990731e+00 6.88958795e-01 3.80745119e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1174 1.7512 0.0968 4.4754 -148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755 6.7191 -7.7553 1.0361 6.4224 -1.4896 -15.0755 -220.6455 1.7961 3.6404 -34.4292 81.9404 43.0066 44.9012 0.0367 -28.6262 -16.0321 -9814.9515 -2522.0695 -1080.1007 68.9730 -100.1670 130.4214 -69.3295 92.7264 -48.7318 -2368.1371 -1938.4031 -605.1054 -123.1386 -72.7767 8.0328 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1558.7652544 4.426E-9 5.134E-6 5.5476203,0.7110285,-6.2586488,4.6550637,-0.2404745,-11.0496549 C01 [X(C16H17N3O5S1)] -1.580255 0.7380593 0.2414047 -0.000009337 -0.000000157 -0.000004209 -0.000004791 -0.000005823 0.000008798 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.464,-1.6129,.0238;3.3063,2.6532,1.3779;3.6506,-3.011,-.3795;4.3479,-.569,-.5157;-2.9075,-.7877,-2.1537;-5.3596,-.0636,-1.2599;2.3868,1.6036,1.3073;-5.137,.6413,.9666;-4.1554,.8069,1.924;1.2847,.1514,-.2524;1.7394,-1.1693,-.3543;-.0731,.4391,-.4958;2.2146,1.2589,.0908;-.929,-.62,-.8445;3.0013,2.0869,-.901;.8932,-2.2065,-.7337;-.4382,-1.92,-.9954;3.9449,2.7955,.0706;-.5464,1.8731,-.4068;-2.4037,-.4422,-1.0725;-3.2375,.0518,-.0122;3.5371,-1.5351,1.8253;-4.6253,.191,-.1861;-3.0308,.4532,1.3394;-6.5241,.934,1.2762;3.5214,1.4574,-1.6202;2.3359,2.7708,-1.439;1.2846,-3.2116,-.8253;-1.1157,-2.7061,-1.3058;4.9165,2.2978,.115;4.0714,3.8617,-.1123;-.4809,2.2438,.619;.0813,2.5218,-1.0217;-1.573,1.9899,-.7466;2.8468,-2.2779,2.2226;4.5664,-1.7822,2.0872;3.2764,-.5263,2.1416;-2.1021,.4911,1.8892;-6.858,.3012,2.0997;-7.1237,.7334,.3896;-6.6235,1.9823,1.5609;-4.72,-.4088,-1.9285; Gaussian 16 GINC-DEPAZ05 ALCAMI Optimization topramezone CONF8 gas EM64L-G16RevC.01 120 C1[X(C16H17N3O5S)] 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.464,-1.6129,.0238;3.3063,2.6532,1.3779;3.6506,-3.011,-.3795;4.3479,-.569,-.5157;-2.9075,-.7877,-2.1537;-5.3596,-.0636,-1.2599;2.3868,1.6036,1.3073;-5.137,.6413,.9666;-4.1554,.8069,1.924;1.2847,.1514,-.2524;1.7394,-1.1693,-.3543;-.0731,.4391,-.4958;2.2146,1.2589,.0908;-.929,-.62,-.8445;3.0013,2.0869,-.901;.8932,-2.2065,-.7337;-.4382,-1.92,-.9954;3.9449,2.7955,.0706;-.5464,1.8731,-.4068;-2.4037,-.4422,-1.0725;-3.2375,.0518,-.0122;3.5371,-1.5351,1.8253;-4.6253,.191,-.1861;-3.0308,.4532,1.3394;-6.5241,.934,1.2762;3.5214,1.4574,-1.6202;2.3359,2.7708,-1.439;1.2846,-3.2116,-.8253;-1.1157,-2.7061,-1.3058;4.9165,2.2978,.115;4.0714,3.8617,-.1123;-.4809,2.2438,.619;.0813,2.5218,-1.0217;-1.573,1.9899,-.7466;2.8468,-2.2779,2.2226;4.5664,-1.7822,2.0872;3.2764,-.5263,2.1416;-2.1021,.4911,1.8892;-6.858,.3012,2.0997;-7.1237,.7334,.3896;-6.6235,1.9823,1.5609;-4.72,-.4088,-1.9285; Optimization topramezone CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "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 1 1 1 1 2 2 5 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 22 24 25 25 25 3 4 11 22 7 18 20 23 42 13 9 23 25 24 11 12 13 16 14 19 15 17 20 18 26 27 17 28 29 30 31 32 33 34 21 23 24 35 36 37 38 39 40 41 1.467 1.4704 1.8204 1.8046 1.3972 1.4618 1.2418 1.3256 0.9876 1.2761 1.3811 1.3391 1.4511 1.3159 1.4005 1.409 1.4862 1.3914 1.4057 1.5127 1.5126 1.3977 1.5027 1.5286 1.0882 1.0954 1.3867 1.0825 1.0832 1.0926 1.0892 1.0927 1.0923 1.0877 1.4365 1.4056 1.425 1.0891 1.0905 1.0889 1.0799 1.0908 1.089 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 11 7 23 2 9 9 23 8 11 11 12 1 1 10 10 10 14 7 7 10 12 12 17 13 13 13 18 18 26 11 11 17 14 14 16 2 2 2 15 15 30 12 12 12 32 32 33 5 5 14 20 20 23 1 1 1 35 35 36 6 6 8 9 9 21 8 8 8 39 39 40 1 1 1 1 1 1 2 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 4 11 22 11 22 22 18 42 13 23 25 25 24 12 13 13 10 16 16 14 19 19 10 15 15 17 20 20 18 26 27 26 27 27 17 28 28 16 29 29 15 30 31 30 31 31 32 33 34 33 34 34 14 21 21 23 24 24 35 36 37 36 37 37 8 21 21 21 38 38 39 40 41 40 41 41 119.9467 107.1951 108.081 108.6818 108.1407 103.6047 108.3835 104.885 109.8737 111.4351 120.4849 128.0771 105.4987 119.5284 121.0836 119.383 121.4877 116.8195 121.6889 118.4108 119.0052 122.5657 120.3879 114.0146 125.5841 120.9072 123.0951 115.9974 99.0938 111.4239 110.3562 113.1548 113.4373 109.0829 118.7716 119.6898 121.537 120.5976 119.0953 120.3008 104.6958 107.9271 107.2303 111.3226 114.7571 110.4506 110.9803 110.4921 112.2598 107.0148 108.2675 107.619 119.8198 120.1874 119.8885 121.0574 135.4592 103.4522 108.0064 105.5612 108.6727 110.8599 111.9719 111.4788 123.3835 128.911 107.7046 111.907 119.9573 128.1357 109.6714 108.3908 109.6728 109.8309 109.4228 109.8364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 22 22 3 3 3 4 4 4 11 11 11 18 7 7 7 42 42 2 2 23 25 9 9 25 25 9 9 9 23 23 23 8 8 12 12 13 13 11 11 13 13 11 11 12 12 1 1 10 10 10 10 19 19 10 10 10 14 14 14 7 7 7 10 10 10 12 12 20 20 12 12 17 17 13 13 13 26 26 26 27 27 27 11 11 28 28 5 5 14 14 20 20 24 24 20 20 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 7 18 18 18 23 23 13 13 9 9 23 23 23 23 25 25 25 25 25 25 24 24 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 20 20 20 20 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 10 16 10 16 10 16 35 36 37 35 36 37 35 36 37 13 15 30 31 8 21 10 15 24 24 6 21 6 21 39 40 41 39 40 41 21 38 1 16 1 16 14 19 14 19 7 15 7 15 17 28 17 28 17 20 17 20 32 33 34 32 33 34 18 26 27 18 26 27 16 29 16 29 5 21 5 21 2 30 31 2 30 31 2 30 31 14 29 14 29 23 24 23 24 6 8 6 8 9 38 9 38 -171.4511 9.264 -40.4365 140.2785 74.3972 -104.8877 -51.3205 67.3118 -172.9974 177.4132 -63.9546 55.7362 62.1936 -179.1742 -59.4834 -11.5109 19.2417 -99.4401 141.5595 -177.8878 1.7257 179.6278 -1.6319 0.117 179.5435 179.2895 -0.3948 -0.0827 -179.767 -59.9 -179.802 60.2884 119.4219 -0.4801 -120.3897 0.211 -179.7822 -177.1132 2.1369 3.7076 -177.0424 -0.431 -178.9132 178.7623 0.2801 -91.48 89.9349 89.3396 -89.2455 178.2451 -2.1931 -1.0383 178.5235 -2.3312 177.4708 176.0937 -4.1043 -66.6069 51.9402 172.0808 114.9772 -126.4757 -6.3351 13.0044 132.3835 -106.2722 -168.3317 -48.9527 72.3917 3.4851 -177.4237 -176.3304 2.7609 123.4972 -60.2092 -56.6918 119.6018 -18.29 98.0676 -135.5591 -136.3748 -20.0171 106.3561 98.6689 -144.9735 -18.6002 -1.7639 179.1558 178.6828 -0.3975 -1.865 175.7298 -178.1448 -0.55 -0.9112 178.75 -179.1768 0.4844 -178.3179 1.6746 -0.4364 179.5562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00090 0.00163 0.00189 0.00464 0.00600 0.00678 0.00785 0.00882 0.01400 0.01432 0.01661 0.01792 0.01852 0.01905 0.01971 0.02095 0.02245 0.02449 0.02494 0.02743 0.03067 0.03423 0.03791 0.04213 0.04255 0.04333 0.04377 0.04556 0.05120 0.05216 0.05502 0.05623 0.05906 0.06016 0.06048 0.06544 0.06754 0.08189 0.08671 0.09286 0.09421 0.10220 0.10860 0.11581 0.11644 0.12187 0.12291 0.12337 0.12984 0.13219 0.14303 0.14662 0.14935 0.15409 0.15576 0.15836 0.17170 0.17295 0.17612 0.17717 0.17854 0.18259 0.18847 0.18931 0.18986 0.19602 0.20308 0.20546 0.20819 0.22163 0.22495 0.22876 0.23593 0.23986 0.24261 0.25059 0.26247 0.26531 0.29730 0.30832 0.31086 0.31209 0.32633 0.33135 0.33351 0.33368 0.33500 0.33671 0.34051 0.34167 0.34450 0.34482 0.34597 0.34642 0.34732 0.34861 0.34865 0.35097 0.35990 0.36315 0.36452 0.36656 0.39786 0.40413 0.42132 0.43343 0.44422 0.44539 0.45213 0.48925 0.50036 0.51800 0.55668 0.56705 0.56838 0.57203 0.61784 0.64435 0.72904 Angle between quadratic step and forces= 78.01 degrees. 1 2 3 0.00128791 0.00000344 0.00000000 0.00000332 0.00000002 0.00000002 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 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 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 2.77231 2.77866 3.44000 3.41022 2.64031 2.76246 2.34669 2.50493 1.86621 2.41147 2.60989 2.53058 2.74209 2.48676 2.64660 2.66268 2.80860 2.62943 2.65645 2.85864 2.85845 2.64125 2.83973 2.88854 2.05641 2.07008 2.62054 2.04555 2.04701 2.06473 2.05830 2.06488 2.06413 2.05549 2.71462 2.65615 2.69291 2.05810 2.06068 2.05773 2.04073 2.06140 2.05789 2.06133 2.09347 1.87091 1.88637 1.89686 1.88741 1.80824 1.89165 1.83059 1.91766 1.94491 2.10286 2.23537 1.84130 2.08616 2.11331 2.08363 2.12036 2.03888 2.12387 2.06666 2.07703 2.13917 2.10117 1.98993 2.19186 2.11023 2.14841 2.02454 1.72951 1.94471 1.92608 1.97492 1.97985 1.90386 2.07296 2.08898 2.12122 2.10483 2.07861 2.09965 1.82729 1.88368 1.87152 1.94295 2.00289 1.92773 1.93697 1.92845 1.95930 1.86776 1.88962 1.87831 2.09125 2.09767 2.09245 2.11285 2.36421 1.80558 1.88507 1.84239 1.89670 1.93487 1.95428 1.94567 2.15345 2.24992 1.87980 1.95314 2.09365 2.23639 1.91413 1.89178 1.91415 1.91691 1.90979 1.91701 -2.99239 0.16169 -0.70575 2.44832 1.29848 -1.83064 -0.89571 1.17481 -3.01937 3.09644 -1.11622 0.97278 1.08548 -3.12718 -1.03818 -0.20090 0.33583 -1.73556 2.47068 -3.10473 0.03012 3.13510 -0.02848 0.00204 3.13363 3.12919 -0.00689 -0.00144 -3.13753 -1.04545 -3.13814 1.05223 2.08431 -0.00838 -2.10120 0.00368 -3.13779 -3.09121 0.03730 0.06471 -3.08997 -0.00752 -3.12263 3.11999 0.00489 -1.59663 1.56966 1.55927 -1.55763 3.11096 -0.03828 -0.01812 3.11582 -0.04069 3.09745 3.07341 -0.07163 -1.16251 0.90653 3.00338 2.00673 -2.20742 -0.11057 0.22697 2.31053 -1.85480 -2.93794 -0.85439 1.26347 0.06083 -3.09663 -3.07755 0.04819 2.15543 -1.05085 -0.98946 2.08744 -0.31922 1.71160 -2.36595 -2.38019 -0.34936 1.85626 1.72210 -2.53026 -0.32464 -0.03079 3.12686 3.11860 -0.00694 -0.03255 3.06706 -3.10921 -0.00960 -0.01590 3.11978 -3.12722 0.00846 -3.11224 0.02923 -0.00762 3.13385 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.010349 0.001288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.633034e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1050 685 95 95 2411.1468659189 42 42 42 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 -0.0506409668 0.000000 4.478543 0.000000 1.467042 5.940490 0.000000 1.470405 3.879832 2.543221 0.000000 6.783641 7.932416 7.148331 7.441210 0.000000 9.050079 9.457157 9.520803 9.749144 2.708561 0.000000 3.626733 1.397194 5.073133 3.448126 6.762085 8.329274 0.000000 8.941310 8.689477 9.611082 9.676066 4.092601 2.346016 7.592736 0.000000 8.217153 7.706170 8.989808 8.952806 4.552786 3.513526 6.619355 1.381096 0.000000 2.817527 3.606085 3.951520 3.157846 4.697951 6.723667 2.399194 6.554684 5.895859 0.000000 1.820370 4.479582 2.654229 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4.612429 5.619255 5.971457 6.464928 6.887738 1.089097 8.229835 6.541056 9.951171 5.401367 6.257654 3.549893 5.322956 5.446364 6.681811 5.838733 6.419591 6.823933 0.000000 2.345541 4.665125 2.904020 2.880072 8.650595 10.615181 4.101545 10.064034 9.099480 4.470187 3.785254 5.755889 4.331881 6.336048 5.133127 4.650844 5.879362 5.040643 6.761791 7.769262 8.286862 1.090466 9.672081 7.954472 11.447024 5.033082 6.175729 4.614762 6.682189 4.545180 6.077564 6.621133 6.950259 7.742896 1.794725 0.000000 2.387593 3.270029 3.559417 2.865511 7.533748 9.293229 2.454360 8.574880 7.553586 3.187061 3.000787 4.371041 2.918927 5.158584 4.020149 4.095134 5.057711 3.971122 5.183114 6.526899 6.885031 1.088906 8.268572 6.432988 9.946385 4.259814 4.957421 4.469909 5.993803 3.843514 4.996664 4.910054 5.431924 6.179804 1.805348 1.801221 0.000000 6.235993 5.846979 7.106698 6.964941 4.316132 4.564622 4.661161 3.175579 2.077775 4.021451 4.748425 3.131713 4.738928 3.175520 6.031238 4.809225 4.111293 6.721818 3.098603 3.119907 2.257772 5.992512 3.280767 1.079910 4.486201 6.698776 5.997435 5.705060 4.626367 7.461424 7.312935 2.704280 4.167066 3.077978 5.680704 7.048117 5.479671 0.000000 10.701197 10.457817 11.293669 11.539927 5.906235 3.696592 9.369620 2.088340 2.755046 8.476870 9.060898 7.265691 9.341509 6.683505 10.459301 8.625377 7.465047 11.271171 6.970558 5.518724 4.198817 10.559579 3.197108 3.904922 1.090843 11.086301 10.156150 9.337868 7.322256 12.106355 11.705605 6.828776 7.926404 6.235684 10.042393 11.612783 10.168156 4.764311 0.000000 10.850721 10.651239 11.432300 11.580794 5.153530 2.543222 9.594243 2.070878 3.342234 8.452920 9.095561 7.112126 9.357839 6.459783 10.296255 8.612510 7.324955 11.263544 6.722657 5.079229 3.965933 10.993645 2.620589 4.211017 1.088988 10.857375 9.847761 9.366839 7.127496 12.144553 11.634837 6.816196 7.556651 5.803453 10.575406 12.077616 10.621592 5.246355 1.783766 0.000000 10.818749 9.954191 11.586849 11.454005 5.939708 3.706735 9.021837 2.088333 2.757660 8.317422 9.139989 7.037029 8.988682 6.707094 9.935199 8.905724 7.747295 10.703867 6.388646 5.533539 4.203149 10.755462 3.202056 3.910846 1.090811 10.644948 9.481108 9.757436 7.780451 11.634550 10.986963 6.219868 7.205264 5.552667 10.405486 11.817884 10.229272 4.772271 1.780781 1.783800 0.000000 8.499406 9.204950 8.901598 9.178788 1.865419 0.987554 8.063953 3.107797 4.079036 6.259376 6.691917 4.936222 7.412656 3.948598 8.179411 6.013952 4.635621 9.452210 4.994186 2.469701 2.466225 9.140023 1.845237 3.778336 3.915084 8.455726 7.754687 6.717756 4.319405 10.215898 9.941104 5.612140 5.697712 4.129696 8.830784 10.210308 8.973413 4.715763 4.615325 3.529269 4.638571 0.000000 C16H17N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5712,-1.3644,.4475;3.1693,3.096,.4594;3.8377,-2.8067,.4795;4.3926,-.4848,-.3974;-2.8405,-1.5829,-1.7572;-5.3291,-.7584,-1.0764;2.3118,2.0253,.7248;-5.1443,.5953,.8307;-4.1725,1.095,1.6753;1.2932,.1129,-.3053;1.8234,-1.1503,-.014;-.0793,.2392,-.5982;2.158,1.3213,-.3284;-.8731,-.9209,-.5964;2.8941,1.854,-1.5377;1.0379,-2.2983,-.0482;-.3082,-2.177,-.3588;3.7966,2.8727,-.8419;-.6346,1.6053,-.9355;-2.3559,-.9009,-.8395;-3.2153,-.1568,.0387;3.6423,-.7439,2.1405;-4.6091,-.1525,-.1428;-3.0302,.6437,1.2031;-6.5455,.8914,1.064;3.4487,1.0665,-2.0441;2.1895,2.3067,-2.2438;1.4866,-3.2613,.1593;-.9396,-3.056,-.4057;4.7955,2.4654,-.6683;3.8611,3.8396,-1.3392;-.5891,2.2707,-.0699;-.0463,2.0721,-1.7287;-1.6667,1.5581,-1.2754;2.9967,-1.3692,2.7557;4.6846,-.844,2.4452;3.3242,.2975,2.1438;-2.1044,.8961,1.6985;-6.8411,.5187,2.0457;-7.1338,.4006,.2901;-6.7049,1.9696,1.0222;-4.6716,-1.2534,-1.6223; 0.4039828 0.1087929 0.0968795 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= 660 RedAO= T EigKep= 1.04D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.28D-07 NBFU= 655 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= 678 678 678 678 678 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1558.76525438448 -1558.76525438462 -0.000000000138 -1558.76525438 2 1.553731099828e+03 -8.477321625164e+03 2.953729045999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414626241 LenY= 1414156331 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13028 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 770000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.61% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.32D-14 1.00D-09 XBig12= 2.95D+02 5.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.32D-14 1.00D-09 XBig12= 7.54D+01 1.45D+00. 126 vectors produced by pass 2 Test12= 5.32D-14 1.00D-09 XBig12= 7.33D-01 8.87D-02. 126 vectors produced by pass 3 Test12= 5.32D-14 1.00D-09 XBig12= 4.02D-03 5.02D-03. 126 vectors produced by pass 4 Test12= 5.32D-14 1.00D-09 XBig12= 1.14D-05 2.42D-04. 121 vectors produced by pass 5 Test12= 5.32D-14 1.00D-09 XBig12= 1.82D-08 1.33D-05. 55 vectors produced by pass 6 Test12= 5.32D-14 1.00D-09 XBig12= 2.47D-11 3.38D-07. 5 vectors produced by pass 7 Test12= 5.32D-14 1.00D-09 XBig12= 3.14D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 811 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.123 -0.712 231.145 2.252 11.209 189.913 416.312 2.428 384.949 6.850 38.524 325.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110154.100S 2024-09-12T05:23:48.000 -89.06084 -19.19256 -19.17238 -19.13561 -19.12466 -19.12347 -14.41672 -14.37921 -14.35473 -10.30392 -10.29039 -10.23685 -10.23554 -10.23414 -10.23345 -10.23206 -10.22872 -10.22463 -10.21981 -10.21490 -10.21139 -10.21077 -10.20020 -10.19729 -10.19143 -8.12500 -6.08753 -6.08681 -6.08609 -1.12544 -1.11952 -1.10895 -1.06754 -1.06244 -1.01527 -0.91701 -0.88046 -0.87748 -0.82844 -0.81335 -0.80709 -0.79487 -0.77939 -0.74526 -0.72700 -0.69502 -0.66940 -0.65216 -0.64845 -0.62851 -0.60805 -0.59872 -0.57785 -0.55199 -0.54059 -0.53180 -0.52752 -0.51535 -0.51283 -0.50737 -0.49613 -0.49361 -0.47899 -0.47343 -0.47123 -0.46765 -0.45422 -0.45013 -0.44833 -0.44743 -0.43884 -0.43115 -0.42981 -0.41822 -0.41569 -0.41193 -0.41080 -0.39931 -0.39576 -0.39409 -0.38422 -0.37790 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0.32025 0.32376 0.32474 0.33305 0.33472 0.33688 0.33805 0.34313 0.34480 0.34795 0.35152 0.35719 0.36235 0.36366 0.36928 0.37273 0.37678 0.37941 0.38416 0.38642 0.38859 0.39502 0.39771 0.40967 0.41363 0.41452 0.42159 0.42405 0.42791 0.43944 0.44368 0.44518 0.45064 0.46173 0.46470 0.47047 0.47398 0.48359 0.48910 0.49116 0.49405 0.49892 0.51466 0.51655 0.52487 0.53017 0.53547 0.54361 0.55215 0.55644 0.56290 0.57071 0.57519 0.58193 0.58353 0.58902 0.59542 0.60322 0.60643 0.61531 0.61744 0.62153 0.62699 0.63254 0.64399 0.64892 0.65561 0.65646 0.66443 0.66757 0.67116 0.67367 0.68035 0.68342 0.68471 0.69190 0.69667 0.69854 0.70899 0.71324 0.71781 0.72087 0.72670 0.73125 0.73811 0.74626 0.74851 0.74885 0.75686 0.76267 0.76837 0.77062 0.78474 0.79212 0.79922 0.81087 0.81249 0.82014 0.83174 0.83487 0.84225 0.85517 0.86155 0.86350 0.86884 0.88146 0.89391 0.89628 0.90404 0.91328 0.92144 0.92795 0.93402 0.94297 0.94528 0.95713 0.96070 0.97499 0.97915 0.98668 0.99715 1.00265 1.00786 1.00893 1.02025 1.02790 1.03768 1.04612 1.05093 1.05658 1.06894 1.07604 1.08544 1.08776 1.09485 1.10889 1.12103 1.13108 1.14270 1.15139 1.16101 1.16513 1.17216 1.17948 1.18274 1.19204 1.19977 1.20713 1.20821 1.21378 1.21967 1.22765 1.23615 1.23702 1.24501 1.25434 1.26786 1.27369 1.28497 1.29090 1.31367 1.32323 1.33197 1.33823 1.34482 1.35819 1.36326 1.37231 1.38800 1.40276 1.41514 1.41937 1.42609 1.43246 1.44721 1.45036 1.46152 1.46999 1.47939 1.48897 1.49662 1.50493 1.51040 1.52071 1.52812 1.53538 1.54190 1.54947 1.55331 1.56258 1.56964 1.57905 1.58241 1.58684 1.60238 1.60574 1.60943 1.61321 1.62169 1.62725 1.62942 1.64508 1.65193 1.66827 1.67220 1.67660 1.68984 1.69590 1.71509 1.72290 1.72805 1.73216 1.74257 1.75024 1.76219 1.77130 1.77293 1.78196 1.79079 1.79413 1.79912 1.80837 1.81778 1.83449 1.84347 1.84596 1.85894 1.86114 1.87482 1.88416 1.88901 1.89769 1.90285 1.90975 1.91977 1.92377 1.93419 1.95001 1.95521 1.96429 1.97415 1.97900 1.99289 2.00989 2.02816 2.03402 2.04168 2.04642 2.05077 2.06341 2.07851 2.08978 2.09676 2.11280 2.12683 2.14512 2.14947 2.16531 2.18629 2.19515 2.21063 2.21965 2.22573 2.24003 2.25050 2.25719 2.26672 2.27752 2.27809 2.29566 2.31975 2.33965 2.36472 2.36988 2.37989 2.42897 2.43550 2.44904 2.45198 2.45598 2.46251 2.46469 2.48298 2.49611 2.50384 2.51080 2.51501 2.52188 2.52852 2.53133 2.55084 2.56646 2.58167 2.59558 2.59838 2.60502 2.60751 2.61993 2.63244 2.64692 2.65454 2.66522 2.68359 2.69114 2.70270 2.71763 2.71988 2.72352 2.73051 2.74372 2.75449 2.75971 2.76842 2.78434 2.79862 2.80718 2.81456 2.82610 2.83807 2.84059 2.84970 2.85211 2.86852 2.87446 2.88205 2.88448 2.89143 2.89778 2.90550 2.91780 2.92864 2.94634 2.95531 2.96418 2.97383 2.99698 3.00276 3.00446 3.01368 3.02055 3.04240 3.06609 3.06934 3.07375 3.08042 3.08959 3.11511 3.12529 3.13761 3.15650 3.17839 3.18303 3.20243 3.20351 3.22009 3.25319 3.27131 3.29632 3.31286 3.32224 3.34446 3.35236 3.37438 3.42254 3.43529 3.44226 3.45688 3.49473 3.51450 3.58046 3.59466 3.59840 3.62849 3.67074 3.69226 3.70229 3.71247 3.72616 3.73510 3.74739 3.77634 3.79295 3.83837 3.84286 3.84965 3.87198 3.87810 3.90783 3.92582 3.95737 3.98795 3.99413 4.07426 4.10874 4.16146 4.19235 4.21747 4.22557 4.27851 4.31909 4.40219 4.43081 4.61617 4.67827 4.84747 4.97413 4.98007 5.03822 5.04325 5.07699 5.09106 5.11639 5.15410 5.17681 5.30146 5.32543 5.37087 5.41970 5.46004 5.72998 5.74683 5.77309 8.19727 17.35122 17.44931 17.55872 23.52999 23.73772 23.82676 23.85733 23.88062 23.89954 23.90994 23.92031 23.92929 23.95231 23.95797 23.97677 24.04641 24.06725 24.07230 24.14963 35.50783 35.55547 35.55804 49.88763 49.91704 49.93547 49.94506 50.00111 189.32148 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.699110 0.086065 -0.053426 -0.137417 -0.317607 -0.270022 -0.167375 0.037412 -0.179395 0.405704 -0.542315 -0.241714 -0.457751 0.654577 -0.288698 -0.255811 -0.178913 -0.325632 -0.510698 -0.079993 -0.061233 -0.643127 0.442363 -0.629310 -0.233655 0.210330 0.159165 0.182308 0.146169 0.186446 0.166209 0.198794 0.158155 0.172805 0.204618 0.225556 0.258559 0.147290 0.178400 0.172471 0.179450 0.302135 -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 S O O O O O N N N C C C C C C C C C C C C C C C C 0.699110 0.086065 -0.053426 -0.137417 -0.317607 0.032113 -0.167375 0.037412 -0.179395 0.405704 -0.542315 -0.241714 -0.457751 0.654577 0.080797 -0.073503 -0.032744 0.027023 0.019057 -0.079993 -0.061233 0.045606 0.442363 -0.482020 0.296666 0.00000 -1.61990727e+00 6.88958958e-01 3.80744150e-02 3.23123039e+02 -7.11724092e-01 2.31145121e+02 2.25226449e+00 1.12089144e+01 1.89913000e+02 -2.1873 -0.0008 0.0011 0.0012 1.7007 3.2972 26.7876 30.5178 39.4641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7850 30.5150 39.4638 61.1376 65.4124 74.3338 81.3624 87.7464 111.3667 118.2527 126.9534 144.0914 166.5532 172.6566 189.2202 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5712,-1.3644,.4475;3.1693,3.096,.4594;3.8377,-2.8067,.4795;4.3926,-.4848,-.3974;-2.8405,-1.5829,-1.7572;-5.3291,-.7584,-1.0764;2.3118,2.0253,.7248;-5.1443,.5953,.8307;-4.1725,1.095,1.6753;1.2932,.1129,-.3053;1.8234,-1.1503,-.014;-.0793,.2392,-.5982;2.158,1.3213,-.3284;-.8731,-.9209,-.5964;2.8941,1.854,-1.5377;1.0379,-2.2983,-.0482;-.3082,-2.177,-.3588;3.7966,2.8727,-.8419;-.6346,1.6053,-.9355;-2.3559,-.9009,-.8395;-3.2153,-.1568,.0387;3.6423,-.7439,2.1405;-4.6091,-.1525,-.1428;-3.0302,.6437,1.2031;-6.5455,.8914,1.064;3.4487,1.0665,-2.0441;2.1895,2.3067,-2.2438;1.4866,-3.2613,.1593;-.9396,-3.056,-.4057;4.7955,2.4654,-.6683;3.8611,3.8396,-1.3392;-.5891,2.2707,-.0699;-.0463,2.0721,-1.7287;-1.6667,1.5581,-1.2754;2.9967,-1.3692,2.7557;4.6846,-.844,2.4452;3.3242,.2975,2.1438;-2.1044,.8961,1.6985;-6.8411,.5187,2.0457;-7.1338,.4006,.2901;-6.7049,1.9696,1.0222;-4.6716,-1.2534,-1.6223; 0.4039828 0.1087929 0.0968795 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= 660 RedAO= T EigKep= 1.04D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.28D-07 NBFU= 655 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= 678 678 678 678 678 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1558.76525438439 -1558.76525438458 -0.000000000193 -1558.76525438 2 1.553731099813e+03 -8.477321625467e+03 2.953729046318e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414626241 LenY= 1414156331 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.40219 4.43081 4.61617 4.67827 4.84747 4.97413 4.98007 5.03822 5.04325 5.07699 5.09106 5.11639 5.15410 5.17681 5.30146 5.32543 5.37087 5.41970 5.46004 5.72998 5.74683 5.77309 8.19727 17.35122 17.44931 17.55872 23.52999 23.73772 23.82676 23.85733 23.88062 23.89954 23.90994 23.92031 23.92929 23.95231 23.95797 23.97677 24.04641 24.06725 24.07230 24.14963 35.50783 35.55547 35.55804 49.88763 49.91704 49.93547 49.94506 50.00111 189.32148 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.699110 0.086065 -0.053426 -0.137417 -0.317607 -0.270022 -0.167375 0.037412 -0.179395 0.405704 -0.542315 -0.241714 -0.457751 0.654577 -0.288698 -0.255811 -0.178913 -0.325632 -0.510698 -0.079993 -0.061233 -0.643127 0.442363 -0.629310 -0.233655 0.210330 0.159165 0.182308 0.146169 0.186446 0.166209 0.198794 0.158155 0.172805 0.204618 0.225556 0.258559 0.147290 0.178400 0.172471 0.179450 0.302135 -0.00000 -4.1174 1.7512 0.0968 4.4754 -148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755 6.7191 -7.7553 1.0361 6.4224 -1.4896 -15.0755 -220.6455 1.7961 3.6404 -34.4292 81.9404 43.0066 44.9012 0.0367 -28.6262 -16.0321 -9814.9515 -2522.0695 -1080.1007 68.9730 -100.1670 130.4214 -69.3295 92.7264 -48.7318 -2368.1371 -1938.4031 -605.1054 -123.1386 -72.7767 8.0328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction topramezone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1558.7652544 RMSD=5.736e-10 Dipole=-1.5802549,0.7380595,0.2414046 Quadrupole=5.5476201,0.7110287,-6.2586488,4.6550638,-0.2404736,-11.0496553 PG=C01 [X(C16H17N3O5S1)] 0 3.4639822525 -1.6128608292 0.0238214929 0 3.3063468838 2.6531596777 1.3779150968 0 3.6505919149 -3.0109641298 -0.3795328959 0 4.3479381783 -0.5690105406 -0.5157063042 0 -2.9074519811 -0.7876907854 -2.1537240223 0 -5.3596140125 -0.0636196277 -1.2598968975 0 2.3867931624 1.6035974012 1.307274121 0 -5.1370058751 0.6412850204 0.9666124654 0 -4.1554443558 0.8069323153 1.9239652569 0 1.2846659197 0.1514314446 -0.2524251121 0 1.7394489803 -1.1692723566 -0.3542807796 0 -0.0730559113 0.4390830642 -0.4957501551 0 2.2145656955 1.2588792478 0.0907516055 0 -0.9290415193 -0.6200288491 -0.8445370921 0 3.0012594372 2.086888643 -0.9009888995 0 0.8931635578 -2.2065284726 -0.7337414747 0 -0.4381661203 -1.9199618211 -0.9953896238 0 3.9448548581 2.7954565454 0.0706220281 0 -0.5464133719 1.8730818522 -0.4067637967 0 -2.4036764063 -0.4421922884 -1.0725458618 0 -3.237512464 0.0518090007 -0.012239949 0 3.5370831985 -1.5351259471 1.8252734814 0 -4.6253265551 0.1910499412 -0.1860912031 0 -3.0308004907 0.4532276611 1.3393650216 0 -6.524109358 0.9339715385 1.2761847343 0 3.521422897 1.4573506199 -1.6202279556 0 2.3358501578 2.7708216322 -1.4389950995 0 1.2845511888 -3.211593193 -0.8252628106 0 -1.1156581095 -2.7061215686 -1.3057937113 0 4.9165159678 2.2977609815 0.114958043 0 4.0714091374 3.8617117121 -0.112283087 0 -0.4809403778 2.2437507801 0.6190449327 0 0.0813199923 2.5218342051 -1.0217145654 0 -1.5730383768 1.9899444133 -0.7466451774 0 2.8467904958 -2.2779348904 2.2225936964 0 4.5663770513 -1.7822215583 2.0872181318 0 3.2763637847 -0.5263119308 2.1415592691 0 -2.1021050255 0.491119476 1.889177646 0 -6.8579750355 0.3012251798 2.0996561366 0 -7.1237268485 0.7333711636 0.3895545034 0 -6.6235251819 1.9822740117 1.5608716577 0 -4.7200475558 -0.4087718233 -1.9285434642 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H17N3O5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.464,-1.6129,.0238;3.3063,2.6532,1.3779;3.6506,-3.011,-.3795;4.3479,-.569,-.5157;-2.9075,-.7877,-2.1537;-5.3596,-.0636,-1.2599;2.3868,1.6036,1.3073;-5.137,.6413,.9666;-4.1554,.8069,1.924;1.2847,.1514,-.2524;1.7394,-1.1693,-.3543;-.0731,.4391,-.4958;2.2146,1.2589,.0908;-.929,-.62,-.8445;3.0013,2.0869,-.901;.8932,-2.2065,-.7337;-.4382,-1.92,-.9954;3.9449,2.7955,.0706;-.5464,1.8731,-.4068;-2.4037,-.4422,-1.0725;-3.2375,.0518,-.0122;3.5371,-1.5351,1.8253;-4.6253,.191,-.1861;-3.0308,.4532,1.3394;-6.5241,.934,1.2762;3.5214,1.4574,-1.6202;2.3359,2.7708,-1.439;1.2846,-3.2116,-.8253;-1.1157,-2.7061,-1.3058;4.9165,2.2978,.115;4.0714,3.8617,-.1123;-.4809,2.2438,.619;.0813,2.5218,-1.0217;-1.573,1.9899,-.7466;2.8468,-2.2779,2.2226;4.5664,-1.7822,2.0872;3.2764,-.5263,2.1416;-2.1021,.4911,1.8892;-6.858,.3012,2.0997;-7.1237,.7334,.3896;-6.6235,1.9823,1.5609;-4.72,-.4088,-1.9285; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum topramezone CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 685 A 660 A 660 1050 685 95 95 2411.1468659189 42 42 42 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 -0.0506409668 0.000000 4.478543 0.000000 1.467042 5.940490 0.000000 1.470405 3.879832 2.543221 0.000000 6.783641 7.932416 7.148331 7.441210 0.000000 9.050079 9.457157 9.520803 9.749144 2.708561 0.000000 3.626733 1.397194 5.073133 3.448126 6.762085 8.329274 0.000000 8.941310 8.689477 9.611082 9.676066 4.092601 2.346016 7.592736 0.000000 8.217153 7.706170 8.989808 8.952806 4.552786 3.513526 6.619355 1.381096 0.000000 2.817527 3.606085 3.951520 3.157846 4.697951 6.723667 2.399194 6.554684 5.895859 0.000000 1.820370 4.479582 2.654229 2.681527 4.997728 7.241499 3.296760 7.232462 6.621598 1.400522 0.000000 4.122022 4.453439 5.077587 4.534516 3.505375 5.365103 3.264636 5.274749 4.759856 1.409028 2.427343 0.000000 3.132477 2.189245 4.529338 2.874065 5.954929 7.806501 1.276096 7.429277 6.643941 1.486245 2.513903 2.499853 0.000000 4.586766 5.795824 5.187084 5.287461 2.378274 4.484650 4.535368 4.751646 4.484473 2.417902 2.768187 1.405732 3.779858 0.000000 3.841553 2.367941 5.165429 3.002630 6.689202 8.640469 2.342555 8.474023 7.799812 2.667081 3.534634 3.511538 1.512625 4.772615 0.000000 2.745078 5.822295 2.894131 3.829422 4.298154 6.630696 4.573154 6.882165 6.452348 2.438220 1.391434 2.826567 3.799335 2.418613 4.785966 0.000000 4.044733 6.369254 4.276390 4.996195 2.953159 5.266557 5.069332 5.699871 5.456807 2.794784 2.390933 2.438860 4.280388 1.397691 5.281421 1.386730 0.000000 4.434714 1.461833 5.831274 3.438880 8.046165 9.824344 2.318921 9.376750 8.544235 3.764550 4.556691 4.692215 2.314168 6.021455 1.528551 5.914362 6.525521 0.000000 5.331086 4.317101 6.439682 5.470865 3.963090 5.257903 3.407968 4.947426 4.426520 2.518085 3.805764 1.512725 2.871893 2.560010 3.588308 4.338492 3.839971 4.609790 0.000000 6.082919 6.941925 6.613095 6.775725 1.241815 2.985965 5.726901 3.578153 3.688913 3.824769 4.267322 2.557564 5.057180 1.502718 5.969842 3.754574 2.460282 7.217552 3.041905 0.000000 6.905249 7.177858 7.547282 7.627448 2.323716 2.464404 5.981804 2.216689 2.271938 4.529648 5.135969 3.224523 5.585050 2.544233 6.622213 4.762682 3.562415 7.689010 3.273331 1.436513 0.000000 1.804610 4.218424 2.655589 2.659145 7.610724 9.530731 3.382761 8.984091 8.041763 3.497812 2.848823 4.724167 3.544585 5.283139 4.564932 3.740274 4.889463 4.690312 5.768259 6.699588 7.196524 0.000000 8.290662 8.451008 8.875874 9.011427 2.789374 1.325554 7.307206 1.339124 2.247763 5.910498 6.510694 4.569527 6.928277 3.841084 7.891140 6.041692 4.758534 8.960851 4.417631 2.474374 1.405575 8.581970 0.000000 6.941295 6.708250 7.719860 7.676721 3.709011 3.527983 5.538475 2.147187 1.315936 4.609569 5.315658 3.480819 5.451787 3.215385 6.638809 5.173931 4.219581 7.466961 3.352183 2.648089 1.425027 6.879444 2.222221 0.000000 10.383484 9.980172 11.037593 11.120757 5.273387 2.963604 8.936081 1.451054 2.458929 7.995373 8.681500 6.708260 8.824696 6.182003 9.838798 8.301716 7.095329 10.701295 6.280692 4.938454 3.638677 10.374273 2.509095 3.526799 0.000000 3.483159 3.234977 4.639164 2.451374 6.830466 9.017539 3.143094 9.073373 8.480486 2.929060 3.417192 3.901487 2.162110 4.972307 1.088206 4.595391 5.241661 2.197452 4.265281 6.246201 7.088327 4.563622 8.368381 7.259414 10.467848 0.000000 4.757014 2.981726 6.023293 4.006924 6.376995 8.202823 2.984460 8.134215 7.569892 3.061722 4.129969 3.482750 2.154253 4.744551 1.095438 5.229985 5.467669 2.206456 3.190436 5.737670 6.363256 5.535304 7.528809 6.472362 9.446963 1.778661 0.000000 2.833162 6.583083 2.416004 4.057513 5.021255 7.365024 5.380401 7.700122 7.300709 3.411463 2.144722 3.908851 4.657159 3.408309 5.570164 1.082458 2.159863 6.630571 5.420470 4.618848 5.635589 3.861319 6.849319 6.061253 9.087187 5.237805 6.105013 0.000000 4.892464 7.448377 4.864980 5.919659 2.758603 4.999608 6.137505 5.704402 5.658020 3.877725 3.379189 3.411085 5.363018 2.144613 6.331337 2.147604 1.083233 7.600702 4.701212 2.615104 3.712375 5.729120 4.686695 4.543800 7.012007 6.239863 6.475149 2.499483 0.000000 4.172664 2.077020 5.479931 2.989882 8.710993 10.633212 2.881489 10.224604 9.369927 4.234623 4.725914 5.359429 2.894891 6.603383 2.178261 6.098875 6.906133 1.092608 5.504193 7.905867 8.458644 4.418035 9.776278 8.249928 11.579995 2.379799 3.049327 6.665446 7.965206 0.000000 5.509849 2.065577 6.890732 4.457636 8.630697 10.279564 3.154703 9.814788 9.008835 4.642387 5.550442 5.388694 3.203721 6.754754 2.217493 6.878299 7.385384 1.089206 5.036433 7.834056 8.242918 5.758948 9.439937 8.010395 11.079915 2.890906 2.441797 7.635873 8.453790 1.792146 0.000000 5.548888 3.884204 6.758605 5.702399 4.771357 5.714529 3.017839 4.936360 4.155628 2.873086 4.186433 2.160084 2.918016 3.247168 3.802739 4.850070 4.465952 4.493641 1.092687 3.711157 3.577963 5.646185 4.694439 3.197909 6.218299 4.653137 3.528122 5.913016 5.348748 5.421213 4.886361 0.000000 5.443460 4.021973 6.615433 5.292768 4.600778 6.028687 3.403315 5.892439 5.437655 2.767428 4.101113 2.153677 2.717236 3.305076 2.954623 4.806187 4.472148 4.024297 1.092288 3.868235 4.258487 6.042066 5.318209 4.420308 7.171705 3.650432 2.306301 5.861617 5.370752 4.972057 4.306176 1.756576 0.000000 6.240625 5.363023 7.240868 6.454421 3.387593 4.338053 4.477512 4.178038 3.898782 3.433782 4.594254 2.172111 3.947358 2.690033 4.577928 4.867515 4.078869 5.635949 1.087720 2.590649 2.658231 6.719690 3.587019 2.972879 5.451607 5.196185 4.045804 5.935317 4.751303 6.553734 5.980444 1.766976 1.759395 0.000000 2.378623 5.023979 2.820371 3.559797 7.381347 9.185641 4.014436 8.593040 7.657472 3.803652 3.015895 4.826705 4.177740 5.139343 5.369573 3.544245 4.612429 5.619255 5.971457 6.464928 6.887738 1.089097 8.229835 6.541056 9.951171 5.401367 6.257654 3.549893 5.322956 5.446364 6.681811 5.838733 6.419591 6.823933 0.000000 2.345541 4.665125 2.904020 2.880072 8.650595 10.615181 4.101545 10.064034 9.099480 4.470187 3.785254 5.755889 4.331881 6.336048 5.133127 4.650844 5.879362 5.040643 6.761791 7.769262 8.286862 1.090466 9.672081 7.954472 11.447024 5.033082 6.175729 4.614762 6.682189 4.545180 6.077564 6.621133 6.950259 7.742896 1.794725 0.000000 2.387593 3.270029 3.559417 2.865511 7.533748 9.293229 2.454360 8.574880 7.553586 3.187061 3.000787 4.371041 2.918927 5.158584 4.020149 4.095134 5.057711 3.971122 5.183114 6.526899 6.885031 1.088906 8.268572 6.432988 9.946385 4.259814 4.957421 4.469909 5.993803 3.843514 4.996664 4.910054 5.431924 6.179804 1.805348 1.801221 0.000000 6.235993 5.846979 7.106698 6.964941 4.316132 4.564622 4.661161 3.175579 2.077775 4.021451 4.748425 3.131713 4.738928 3.175520 6.031238 4.809225 4.111293 6.721818 3.098603 3.119907 2.257772 5.992512 3.280767 1.079910 4.486201 6.698776 5.997435 5.705060 4.626367 7.461424 7.312935 2.704280 4.167066 3.077978 5.680704 7.048117 5.479671 0.000000 10.701197 10.457817 11.293669 11.539927 5.906235 3.696592 9.369620 2.088340 2.755046 8.476870 9.060898 7.265691 9.341509 6.683505 10.459301 8.625377 7.465047 11.271171 6.970558 5.518724 4.198817 10.559579 3.197108 3.904922 1.090843 11.086301 10.156150 9.337868 7.322256 12.106355 11.705605 6.828776 7.926404 6.235684 10.042393 11.612783 10.168156 4.764311 0.000000 10.850721 10.651239 11.432300 11.580794 5.153530 2.543222 9.594243 2.070878 3.342234 8.452920 9.095561 7.112126 9.357839 6.459783 10.296255 8.612510 7.324955 11.263544 6.722657 5.079229 3.965933 10.993645 2.620589 4.211017 1.088988 10.857375 9.847761 9.366839 7.127496 12.144553 11.634837 6.816196 7.556651 5.803453 10.575406 12.077616 10.621592 5.246355 1.783766 0.000000 10.818749 9.954191 11.586849 11.454005 5.939708 3.706735 9.021837 2.088333 2.757660 8.317422 9.139989 7.037029 8.988682 6.707094 9.935199 8.905724 7.747295 10.703867 6.388646 5.533539 4.203149 10.755462 3.202056 3.910846 1.090811 10.644948 9.481108 9.757436 7.780451 11.634550 10.986963 6.219868 7.205264 5.552667 10.405486 11.817884 10.229272 4.772271 1.780781 1.783800 0.000000 8.499406 9.204950 8.901598 9.178788 1.865419 0.987554 8.063953 3.107797 4.079036 6.259376 6.691917 4.936222 7.412656 3.948598 8.179411 6.013952 4.635621 9.452210 4.994186 2.469701 2.466225 9.140023 1.845237 3.778336 3.915084 8.455726 7.754687 6.717756 4.319405 10.215898 9.941104 5.612140 5.697712 4.129696 8.830784 10.210308 8.973413 4.715763 4.615325 3.529269 4.638571 0.000000 C16H17N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5712,-1.3644,.4475;3.1693,3.096,.4594;3.8377,-2.8067,.4795;4.3926,-.4848,-.3974;-2.8405,-1.5829,-1.7572;-5.3291,-.7584,-1.0764;2.3118,2.0253,.7248;-5.1443,.5953,.8307;-4.1725,1.095,1.6753;1.2932,.1129,-.3053;1.8234,-1.1503,-.014;-.0793,.2392,-.5982;2.158,1.3213,-.3284;-.8731,-.9209,-.5964;2.8941,1.854,-1.5377;1.0379,-2.2983,-.0482;-.3082,-2.177,-.3588;3.7966,2.8727,-.8419;-.6346,1.6053,-.9355;-2.3559,-.9009,-.8395;-3.2153,-.1568,.0387;3.6423,-.7439,2.1405;-4.6091,-.1525,-.1428;-3.0302,.6437,1.2031;-6.5455,.8914,1.064;3.4487,1.0665,-2.0441;2.1895,2.3067,-2.2438;1.4866,-3.2613,.1593;-.9396,-3.056,-.4057;4.7955,2.4654,-.6683;3.8611,3.8396,-1.3392;-.5891,2.2707,-.0699;-.0463,2.0721,-1.7287;-1.6667,1.5581,-1.2754;2.9967,-1.3692,2.7557;4.6846,-.844,2.4452;3.3242,.2975,2.1438;-2.1044,.8961,1.6985;-6.8411,.5187,2.0457;-7.1338,.4006,.2901;-6.7049,1.9696,1.0222;-4.6716,-1.2534,-1.6223; 0.4039828 0.1087929 0.0968795 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= 660 RedAO= T EigKep= 1.04D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.28D-07 NBFU= 655 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= 678 678 678 678 678 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1558.76525438439 -1558.76525438 1 1.553731099904e+03 -8.477321626003e+03 2.953729046762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414626241 LenY= 1414156331 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 4.0722 304.47 0.0007 0.000 90 96 -0.15427 91 96 0.24413 92 96 0.16600 94 96 0.20227 95 96 0.55884 -1558.61560544 2 Singlet-A 4.2063 294.76 0.1128 0.000 90 96 -0.12066 91 96 0.29009 92 96 0.14549 94 96 0.43542 95 96 -0.39753 3 Singlet-A 4.2477 291.88 0.0165 0.000 90 96 0.19492 91 96 -0.26804 92 96 -0.23522 93 96 0.15329 94 96 0.50494 95 96 0.11245 4 Singlet-A 4.6617 265.96 0.0326 0.000 90 97 0.10660 92 96 0.23984 93 96 0.61237 5 Singlet-A 4.7229 262.52 0.0048 0.000 94 97 0.21706 95 96 -0.10436 95 97 0.64524 95 98 0.10841 6 Singlet-A 4.7844 259.14 0.0777 0.000 90 96 0.10443 91 96 -0.35428 92 96 0.52901 93 96 -0.14418 94 97 0.16282 7 Singlet-A 4.9347 251.25 0.1342 0.000 90 96 -0.21329 92 96 -0.17088 94 97 0.60974 95 97 -0.19145 8 Singlet-A 5.0992 243.14 0.0303 0.000 90 96 0.52427 91 96 0.27641 92 97 -0.10919 93 97 -0.12434 94 97 0.18740 94 98 0.22076 9 Singlet-A 5.2529 236.03 0.0191 0.000 89 96 0.29245 90 96 0.11540 90 97 0.10401 95 98 0.58571 10 Singlet-A 5.2892 234.41 0.0024 0.000 89 96 0.52319 90 97 0.12663 94 98 -0.24037 95 98 -0.32953 PT45654.100S 2024-09-12T07:04:34.000 -89.06084 -19.19256 -19.17238 -19.13561 -19.12466 -19.12347 -14.41672 -14.37921 -14.35473 -10.30392 -10.29039 -10.23685 -10.23554 -10.23414 -10.23345 -10.23206 -10.22872 -10.22463 -10.21981 -10.21490 -10.21139 -10.21077 -10.20020 -10.19729 -10.19143 -8.12500 -6.08753 -6.08681 -6.08609 -1.12544 -1.11952 -1.10895 -1.06754 -1.06244 -1.01527 -0.91701 -0.88046 -0.87748 -0.82844 -0.81335 -0.80709 -0.79487 -0.77939 -0.74526 -0.72700 -0.69502 -0.66940 -0.65216 -0.64845 -0.62851 -0.60805 -0.59872 -0.57785 -0.55199 -0.54059 -0.53180 -0.52752 -0.51535 -0.51283 -0.50737 -0.49613 -0.49361 -0.47899 -0.47343 -0.47123 -0.46765 -0.45422 -0.45013 -0.44833 -0.44743 -0.43884 -0.43115 -0.42981 -0.41822 -0.41569 -0.41193 -0.41080 -0.39931 -0.39576 -0.39409 -0.38422 -0.37790 -0.36538 -0.34521 -0.33313 -0.32215 -0.31893 -0.31547 -0.30789 -0.29813 -0.28670 -0.28451 -0.28330 -0.26005 -0.25843 -0.08502 -0.05714 -0.04274 -0.02847 -0.01157 -0.00891 -0.00334 0.00415 0.01121 0.01397 0.01986 0.02464 0.02699 0.03101 0.03466 0.03866 0.03923 0.04472 0.04905 0.05068 0.05297 0.05552 0.06229 0.06283 0.06588 0.06788 0.06906 0.07194 0.07401 0.07915 0.08555 0.08888 0.09008 0.09359 0.09831 0.10037 0.10118 0.10795 0.11009 0.11345 0.11626 0.11936 0.12364 0.12581 0.12593 0.13125 0.13407 0.13823 0.14179 0.14220 0.14436 0.14640 0.14783 0.15268 0.15689 0.16124 0.16191 0.16430 0.16597 0.16716 0.17093 0.17444 0.17943 0.17965 0.18153 0.18668 0.19073 0.19244 0.20020 0.20222 0.20333 0.20657 0.20731 0.21130 0.21476 0.21579 0.22205 0.22302 0.22472 0.22683 0.22991 0.23453 0.23790 0.24257 0.24600 0.24731 0.25092 0.25271 0.25454 0.25672 0.26183 0.26389 0.26510 0.26945 0.27200 0.27661 0.28127 0.28413 0.28688 0.28776 0.29210 0.29331 0.29824 0.30039 0.30410 0.30619 0.31168 0.31699 0.31755 0.32025 0.32376 0.32474 0.33305 0.33472 0.33688 0.33805 0.34313 0.34480 0.34795 0.35152 0.35719 0.36235 0.36366 0.36928 0.37273 0.37678 0.37941 0.38416 0.38642 0.38859 0.39502 0.39771 0.40967 0.41363 0.41452 0.42159 0.42405 0.42791 0.43944 0.44368 0.44518 0.45064 0.46173 0.46470 0.47047 0.47398 0.48359 0.48910 0.49116 0.49405 0.49892 0.51466 0.51655 0.52487 0.53017 0.53547 0.54361 0.55215 0.55644 0.56290 0.57071 0.57519 0.58193 0.58353 0.58902 0.59542 0.60322 0.60643 0.61531 0.61744 0.62153 0.62699 0.63254 0.64399 0.64892 0.65561 0.65646 0.66443 0.66757 0.67116 0.67367 0.68035 0.68342 0.68471 0.69190 0.69667 0.69854 0.70899 0.71324 0.71781 0.72087 0.72670 0.73125 0.73811 0.74626 0.74851 0.74885 0.75686 0.76267 0.76837 0.77062 0.78474 0.79212 0.79922 0.81087 0.81249 0.82014 0.83174 0.83487 0.84225 0.85517 0.86155 0.86350 0.86884 0.88146 0.89391 0.89628 0.90404 0.91328 0.92144 0.92795 0.93402 0.94297 0.94528 0.95713 0.96070 0.97499 0.97915 0.98668 0.99715 1.00265 1.00786 1.00893 1.02025 1.02790 1.03768 1.04612 1.05093 1.05658 1.06894 1.07604 1.08544 1.08776 1.09485 1.10889 1.12103 1.13108 1.14270 1.15139 1.16101 1.16513 1.17216 1.17948 1.18274 1.19204 1.19977 1.20713 1.20821 1.21378 1.21967 1.22765 1.23615 1.23702 1.24501 1.25434 1.26786 1.27369 1.28497 1.29090 1.31367 1.32323 1.33197 1.33823 1.34482 1.35819 1.36326 1.37231 1.38800 1.40276 1.41514 1.41937 1.42609 1.43246 1.44721 1.45036 1.46152 1.46999 1.47939 1.48897 1.49662 1.50493 1.51040 1.52071 1.52812 1.53538 1.54190 1.54947 1.55331 1.56258 1.56964 1.57905 1.58241 1.58684 1.60238 1.60574 1.60943 1.61321 1.62169 1.62725 1.62942 1.64508 1.65193 1.66827 1.67220 1.67660 1.68984 1.69590 1.71509 1.72290 1.72805 1.73216 1.74257 1.75024 1.76219 1.77130 1.77293 1.78196 1.79079 1.79413 1.79912 1.80837 1.81778 1.83449 1.84347 1.84596 1.85894 1.86114 1.87482 1.88416 1.88901 1.89769 1.90285 1.90975 1.91977 1.92377 1.93419 1.95001 1.95521 1.96429 1.97415 1.97900 1.99289 2.00989 2.02816 2.03402 2.04168 2.04642 2.05077 2.06341 2.07851 2.08978 2.09676 2.11280 2.12683 2.14512 2.14947 2.16531 2.18629 2.19515 2.21063 2.21965 2.22573 2.24003 2.25050 2.25719 2.26672 2.27752 2.27809 2.29566 2.31975 2.33965 2.36472 2.36988 2.37989 2.42897 2.43550 2.44904 2.45198 2.45598 2.46251 2.46469 2.48298 2.49611 2.50384 2.51080 2.51501 2.52188 2.52852 2.53133 2.55084 2.56646 2.58167 2.59558 2.59838 2.60502 2.60751 2.61993 2.63244 2.64692 2.65454 2.66522 2.68359 2.69114 2.70270 2.71763 2.71988 2.72352 2.73051 2.74372 2.75449 2.75971 2.76842 2.78434 2.79862 2.80718 2.81456 2.82610 2.83807 2.84059 2.84970 2.85211 2.86852 2.87446 2.88205 2.88448 2.89143 2.89778 2.90550 2.91780 2.92864 2.94634 2.95531 2.96418 2.97383 2.99698 3.00276 3.00446 3.01368 3.02055 3.04240 3.06609 3.06934 3.07375 3.08042 3.08959 3.11511 3.12529 3.13761 3.15650 3.17839 3.18303 3.20243 3.20351 3.22009 3.25319 3.27131 3.29632 3.31286 3.32224 3.34446 3.35236 3.37438 3.42254 3.43529 3.44226 3.45688 3.49473 3.51450 3.58046 3.59466 3.59840 3.62849 3.67074 3.69226 3.70229 3.71247 3.72616 3.73510 3.74739 3.77634 3.79295 3.83837 3.84286 3.84965 3.87198 3.87810 3.90783 3.92582 3.95737 3.98795 3.99413 4.07426 4.10874 4.16146 4.19235 4.21747 4.22557 4.27851 4.31909 4.40219 4.43081 4.61617 4.67827 4.84747 4.97413 4.98007 5.03822 5.04325 5.07699 5.09106 5.11639 5.15410 5.17681 5.30146 5.32543 5.37087 5.41970 5.46004 5.72998 5.74683 5.77309 8.19727 17.35122 17.44931 17.55872 23.52999 23.73772 23.82676 23.85733 23.88062 23.89954 23.90994 23.92031 23.92929 23.95231 23.95797 23.97677 24.04641 24.06725 24.07230 24.14963 35.50783 35.55547 35.55804 49.88763 49.91704 49.93547 49.94506 50.00111 189.32148 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.699110 0.086065 -0.053426 -0.137417 -0.317607 -0.270022 -0.167375 0.037412 -0.179395 0.405704 -0.542315 -0.241714 -0.457751 0.654577 -0.288698 -0.255811 -0.178913 -0.325632 -0.510698 -0.079993 -0.061233 -0.643127 0.442363 -0.629310 -0.233655 0.210330 0.159165 0.182308 0.146169 0.186446 0.166209 0.198794 0.158155 0.172805 0.204618 0.225556 0.258559 0.147290 0.178400 0.172471 0.179450 0.302135 -0.00000 -4.1174 1.7512 0.0968 4.4754 -148.3937 -162.8681 -154.0767 6.4224 -1.4896 -15.0755 6.7191 -7.7553 1.0361 6.4224 -1.4896 -15.0755 -220.6455 1.7961 3.6404 -34.4292 81.9404 43.0065 44.9012 0.0367 -28.6262 -16.0321 -9814.9515 -2522.0695 -1080.1007 68.9730 -100.1670 130.4214 -69.3295 92.7264 -48.7318 -2368.1371 -1938.4031 -605.1054 -123.1386 -72.7767 8.0328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum topramezone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1558.7652544 RMSD=7.545e-09 PG=C01 [X(C16H17N3O5S1)] 0 3.4639822525 -1.6128608292 0.0238214929 0 3.3063468838 2.6531596777 1.3779150968 0 3.6505919149 -3.0109641298 -0.3795328959 0 4.3479381783 -0.5690105406 -0.5157063042 0 -2.9074519811 -0.7876907854 -2.1537240223 0 -5.3596140125 -0.0636196277 -1.2598968975 0 2.3867931624 1.6035974012 1.307274121 0 -5.1370058751 0.6412850204 0.9666124654 0 -4.1554443558 0.8069323153 1.9239652569 0 1.2846659197 0.1514314446 -0.2524251121 0 1.7394489803 -1.1692723566 -0.3542807796 0 -0.0730559113 0.4390830642 -0.4957501551 0 2.2145656955 1.2588792478 0.0907516055 0 -0.9290415193 -0.6200288491 -0.8445370921 0 3.0012594372 2.086888643 -0.9009888995 0 0.8931635578 -2.2065284726 -0.7337414747 0 -0.4381661203 -1.9199618211 -0.9953896238 0 3.9448548581 2.7954565454 0.0706220281 0 -0.5464133719 1.8730818522 -0.4067637967 0 -2.4036764063 -0.4421922884 -1.0725458618 0 -3.237512464 0.0518090007 -0.012239949 0 3.5370831985 -1.5351259471 1.8252734814 0 -4.6253265551 0.1910499412 -0.1860912031 0 -3.0308004907 0.4532276611 1.3393650216 0 -6.524109358 0.9339715385 1.2761847343 0 3.521422897 1.4573506199 -1.6202279556 0 2.3358501578 2.7708216322 -1.4389950995 0 1.2845511888 -3.211593193 -0.8252628106 0 -1.1156581095 -2.7061215686 -1.3057937113 0 4.9165159678 2.2977609815 0.114958043 0 4.0714091374 3.8617117121 -0.112283087 0 -0.4809403778 2.2437507801 0.6190449327 0 0.0813199923 2.5218342051 -1.0217145654 0 -1.5730383768 1.9899444133 -0.7466451774 0 2.8467904958 -2.2779348904 2.2225936964 0 4.5663770513 -1.7822215583 2.0872181318 0 3.2763637847 -0.5263119308 2.1415592691 0 -2.1021050255 0.491119476 1.889177646 0 -6.8579750355 0.3012251798 2.0996561366 0 -7.1237268485 0.7333711636 0.3895545034 0 -6.6235251819 1.9822740117 1.5608716577 0 -4.7200475558 -0.4087718233 -1.9285434642 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C16H17N3O5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.464,-1.6129,.0238;3.3063,2.6532,1.3779;3.6506,-3.011,-.3795;4.3479,-.569,-.5157;-2.9075,-.7877,-2.1537;-5.3596,-.0636,-1.2599;2.3868,1.6036,1.3073;-5.137,.6413,.9666;-4.1554,.8069,1.924;1.2847,.1514,-.2524;1.7394,-1.1693,-.3543;-.0731,.4391,-.4958;2.2146,1.2589,.0908;-.929,-.62,-.8445;3.0013,2.0869,-.901;.8932,-2.2065,-.7337;-.4382,-1.92,-.9954;3.9449,2.7955,.0706;-.5464,1.8731,-.4068;-2.4037,-.4422,-1.0725;-3.2375,.0518,-.0122;3.5371,-1.5351,1.8253;-4.6253,.191,-.1861;-3.0308,.4532,1.3394;-6.5241,.934,1.2762;3.5214,1.4574,-1.6202;2.3359,2.7708,-1.439;1.2846,-3.2116,-.8253;-1.1157,-2.7061,-1.3058;4.9165,2.2978,.115;4.0714,3.8617,-.1123;-.4809,2.2438,.619;.0813,2.5218,-1.0217;-1.573,1.9899,-.7466;2.8468,-2.2779,2.2226;4.5664,-1.7822,2.0872;3.2764,-.5263,2.1416;-2.1021,.4911,1.8892;-6.858,.3012,2.0997;-7.1237,.7334,.3896;-6.6235,1.9823,1.5609;-4.72,-.4088,-1.9285; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point topramezone CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1286 A 1136 A 1136 1651 1286 95 95 2411.1468659189 42 42 42 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 -0.0506409668 0.000000 4.478543 0.000000 1.467042 5.940490 0.000000 1.470405 3.879832 2.543221 0.000000 6.783641 7.932416 7.148331 7.441210 0.000000 9.050079 9.457157 9.520803 9.749144 2.708561 0.000000 3.626733 1.397194 5.073133 3.448126 6.762085 8.329274 0.000000 8.941310 8.689477 9.611082 9.676066 4.092601 2.346016 7.592736 0.000000 8.217153 7.706170 8.989808 8.952806 4.552786 3.513526 6.619355 1.381096 0.000000 2.817527 3.606085 3.951520 3.157846 4.697951 6.723667 2.399194 6.554684 5.895859 0.000000 1.820370 4.479582 2.654229 2.681527 4.997728 7.241499 3.296760 7.232462 6.621598 1.400522 0.000000 4.122022 4.453439 5.077587 4.534516 3.505375 5.365103 3.264636 5.274749 4.759856 1.409028 2.427343 0.000000 3.132477 2.189245 4.529338 2.874065 5.954929 7.806501 1.276096 7.429277 6.643941 1.486245 2.513903 2.499853 0.000000 4.586766 5.795824 5.187084 5.287461 2.378274 4.484650 4.535368 4.751646 4.484473 2.417902 2.768187 1.405732 3.779858 0.000000 3.841553 2.367941 5.165429 3.002630 6.689202 8.640469 2.342555 8.474023 7.799812 2.667081 3.534634 3.511538 1.512625 4.772615 0.000000 2.745078 5.822295 2.894131 3.829422 4.298154 6.630696 4.573154 6.882165 6.452348 2.438220 1.391434 2.826567 3.799335 2.418613 4.785966 0.000000 4.044733 6.369254 4.276390 4.996195 2.953159 5.266557 5.069332 5.699871 5.456807 2.794784 2.390933 2.438860 4.280388 1.397691 5.281421 1.386730 0.000000 4.434714 1.461833 5.831274 3.438880 8.046165 9.824344 2.318921 9.376750 8.544235 3.764550 4.556691 4.692215 2.314168 6.021455 1.528551 5.914362 6.525521 0.000000 5.331086 4.317101 6.439682 5.470865 3.963090 5.257903 3.407968 4.947426 4.426520 2.518085 3.805764 1.512725 2.871893 2.560010 3.588308 4.338492 3.839971 4.609790 0.000000 6.082919 6.941925 6.613095 6.775725 1.241815 2.985965 5.726901 3.578153 3.688913 3.824769 4.267322 2.557564 5.057180 1.502718 5.969842 3.754574 2.460282 7.217552 3.041905 0.000000 6.905249 7.177858 7.547282 7.627448 2.323716 2.464404 5.981804 2.216689 2.271938 4.529648 5.135969 3.224523 5.585050 2.544233 6.622213 4.762682 3.562415 7.689010 3.273331 1.436513 0.000000 1.804610 4.218424 2.655589 2.659145 7.610724 9.530731 3.382761 8.984091 8.041763 3.497812 2.848823 4.724167 3.544585 5.283139 4.564932 3.740274 4.889463 4.690312 5.768259 6.699588 7.196524 0.000000 8.290662 8.451008 8.875874 9.011427 2.789374 1.325554 7.307206 1.339124 2.247763 5.910498 6.510694 4.569527 6.928277 3.841084 7.891140 6.041692 4.758534 8.960851 4.417631 2.474374 1.405575 8.581970 0.000000 6.941295 6.708250 7.719860 7.676721 3.709011 3.527983 5.538475 2.147187 1.315936 4.609569 5.315658 3.480819 5.451787 3.215385 6.638809 5.173931 4.219581 7.466961 3.352183 2.648089 1.425027 6.879444 2.222221 0.000000 10.383484 9.980172 11.037593 11.120757 5.273387 2.963604 8.936081 1.451054 2.458929 7.995373 8.681500 6.708260 8.824696 6.182003 9.838798 8.301716 7.095329 10.701295 6.280692 4.938454 3.638677 10.374273 2.509095 3.526799 0.000000 3.483159 3.234977 4.639164 2.451374 6.830466 9.017539 3.143094 9.073373 8.480486 2.929060 3.417192 3.901487 2.162110 4.972307 1.088206 4.595391 5.241661 2.197452 4.265281 6.246201 7.088327 4.563622 8.368381 7.259414 10.467848 0.000000 4.757014 2.981726 6.023293 4.006924 6.376995 8.202823 2.984460 8.134215 7.569892 3.061722 4.129969 3.482750 2.154253 4.744551 1.095438 5.229985 5.467669 2.206456 3.190436 5.737670 6.363256 5.535304 7.528809 6.472362 9.446963 1.778661 0.000000 2.833162 6.583083 2.416004 4.057513 5.021255 7.365024 5.380401 7.700122 7.300709 3.411463 2.144722 3.908851 4.657159 3.408309 5.570164 1.082458 2.159863 6.630571 5.420470 4.618848 5.635589 3.861319 6.849319 6.061253 9.087187 5.237805 6.105013 0.000000 4.892464 7.448377 4.864980 5.919659 2.758603 4.999608 6.137505 5.704402 5.658020 3.877725 3.379189 3.411085 5.363018 2.144613 6.331337 2.147604 1.083233 7.600702 4.701212 2.615104 3.712375 5.729120 4.686695 4.543800 7.012007 6.239863 6.475149 2.499483 0.000000 4.172664 2.077020 5.479931 2.989882 8.710993 10.633212 2.881489 10.224604 9.369927 4.234623 4.725914 5.359429 2.894891 6.603383 2.178261 6.098875 6.906133 1.092608 5.504193 7.905867 8.458644 4.418035 9.776278 8.249928 11.579995 2.379799 3.049327 6.665446 7.965206 0.000000 5.509849 2.065577 6.890732 4.457636 8.630697 10.279564 3.154703 9.814788 9.008835 4.642387 5.550442 5.388694 3.203721 6.754754 2.217493 6.878299 7.385384 1.089206 5.036433 7.834056 8.242918 5.758948 9.439937 8.010395 11.079915 2.890906 2.441797 7.635873 8.453790 1.792146 0.000000 5.548888 3.884204 6.758605 5.702399 4.771357 5.714529 3.017839 4.936360 4.155628 2.873086 4.186433 2.160084 2.918016 3.247168 3.802739 4.850070 4.465952 4.493641 1.092687 3.711157 3.577963 5.646185 4.694439 3.197909 6.218299 4.653137 3.528122 5.913016 5.348748 5.421213 4.886361 0.000000 5.443460 4.021973 6.615433 5.292768 4.600778 6.028687 3.403315 5.892439 5.437655 2.767428 4.101113 2.153677 2.717236 3.305076 2.954623 4.806187 4.472148 4.024297 1.092288 3.868235 4.258487 6.042066 5.318209 4.420308 7.171705 3.650432 2.306301 5.861617 5.370752 4.972057 4.306176 1.756576 0.000000 6.240625 5.363023 7.240868 6.454421 3.387593 4.338053 4.477512 4.178038 3.898782 3.433782 4.594254 2.172111 3.947358 2.690033 4.577928 4.867515 4.078869 5.635949 1.087720 2.590649 2.658231 6.719690 3.587019 2.972879 5.451607 5.196185 4.045804 5.935317 4.751303 6.553734 5.980444 1.766976 1.759395 0.000000 2.378623 5.023979 2.820371 3.559797 7.381347 9.185641 4.014436 8.593040 7.657472 3.803652 3.015895 4.826705 4.177740 5.139343 5.369573 3.544245 4.612429 5.619255 5.971457 6.464928 6.887738 1.089097 8.229835 6.541056 9.951171 5.401367 6.257654 3.549893 5.322956 5.446364 6.681811 5.838733 6.419591 6.823933 0.000000 2.345541 4.665125 2.904020 2.880072 8.650595 10.615181 4.101545 10.064034 9.099480 4.470187 3.785254 5.755889 4.331881 6.336048 5.133127 4.650844 5.879362 5.040643 6.761791 7.769262 8.286862 1.090466 9.672081 7.954472 11.447024 5.033082 6.175729 4.614762 6.682189 4.545180 6.077564 6.621133 6.950259 7.742896 1.794725 0.000000 2.387593 3.270029 3.559417 2.865511 7.533748 9.293229 2.454360 8.574880 7.553586 3.187061 3.000787 4.371041 2.918927 5.158584 4.020149 4.095134 5.057711 3.971122 5.183114 6.526899 6.885031 1.088906 8.268572 6.432988 9.946385 4.259814 4.957421 4.469909 5.993803 3.843514 4.996664 4.910054 5.431924 6.179804 1.805348 1.801221 0.000000 6.235993 5.846979 7.106698 6.964941 4.316132 4.564622 4.661161 3.175579 2.077775 4.021451 4.748425 3.131713 4.738928 3.175520 6.031238 4.809225 4.111293 6.721818 3.098603 3.119907 2.257772 5.992512 3.280767 1.079910 4.486201 6.698776 5.997435 5.705060 4.626367 7.461424 7.312935 2.704280 4.167066 3.077978 5.680704 7.048117 5.479671 0.000000 10.701197 10.457817 11.293669 11.539927 5.906235 3.696592 9.369620 2.088340 2.755046 8.476870 9.060898 7.265691 9.341509 6.683505 10.459301 8.625377 7.465047 11.271171 6.970558 5.518724 4.198817 10.559579 3.197108 3.904922 1.090843 11.086301 10.156150 9.337868 7.322256 12.106355 11.705605 6.828776 7.926404 6.235684 10.042393 11.612783 10.168156 4.764311 0.000000 10.850721 10.651239 11.432300 11.580794 5.153530 2.543222 9.594243 2.070878 3.342234 8.452920 9.095561 7.112126 9.357839 6.459783 10.296255 8.612510 7.324955 11.263544 6.722657 5.079229 3.965933 10.993645 2.620589 4.211017 1.088988 10.857375 9.847761 9.366839 7.127496 12.144553 11.634837 6.816196 7.556651 5.803453 10.575406 12.077616 10.621592 5.246355 1.783766 0.000000 10.818749 9.954191 11.586849 11.454005 5.939708 3.706735 9.021837 2.088333 2.757660 8.317422 9.139989 7.037029 8.988682 6.707094 9.935199 8.905724 7.747295 10.703867 6.388646 5.533539 4.203149 10.755462 3.202056 3.910846 1.090811 10.644948 9.481108 9.757436 7.780451 11.634550 10.986963 6.219868 7.205264 5.552667 10.405486 11.817884 10.229272 4.772271 1.780781 1.783800 0.000000 8.499406 9.204950 8.901598 9.178788 1.865419 0.987554 8.063953 3.107797 4.079036 6.259376 6.691917 4.936222 7.412656 3.948598 8.179411 6.013952 4.635621 9.452210 4.994186 2.469701 2.466225 9.140023 1.845237 3.778336 3.915084 8.455726 7.754687 6.717756 4.319405 10.215898 9.941104 5.612140 5.697712 4.129696 8.830784 10.210308 8.973413 4.715763 4.615325 3.529269 4.638571 0.000000 C16H17N3O5S 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 0 346.25329999999974 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5712,-1.3644,.4475;3.1693,3.096,.4594;3.8377,-2.8067,.4795;4.3926,-.4848,-.3974;-2.8405,-1.5829,-1.7572;-5.3291,-.7584,-1.0764;2.3118,2.0253,.7248;-5.1443,.5953,.8307;-4.1725,1.095,1.6753;1.2932,.1129,-.3053;1.8234,-1.1503,-.014;-.0793,.2392,-.5982;2.158,1.3213,-.3284;-.8731,-.9209,-.5964;2.8941,1.854,-1.5377;1.0379,-2.2983,-.0482;-.3082,-2.177,-.3588;3.7966,2.8727,-.8419;-.6346,1.6053,-.9355;-2.3559,-.9009,-.8395;-3.2153,-.1568,.0387;3.6423,-.7439,2.1405;-4.6091,-.1525,-.1428;-3.0302,.6437,1.2031;-6.5455,.8914,1.064;3.4487,1.0665,-2.0441;2.1895,2.3067,-2.2438;1.4866,-3.2613,.1593;-.9396,-3.056,-.4057;4.7955,2.4654,-.6683;3.8611,3.8396,-1.3392;-.5891,2.2707,-.0699;-.0463,2.0721,-1.7287;-1.6667,1.5581,-1.2754;2.9967,-1.3692,2.7557;4.6846,-.844,2.4452;3.3242,.2975,2.1438;-2.1044,.8961,1.6985;-6.8411,.5187,2.0457;-7.1338,.4006,.2901;-6.7049,1.9696,1.0222;-4.6716,-1.2534,-1.6223; 0.4039828 0.1087929 0.0968795 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= 1136 RedAO= T EigKep= 1.75D-06 NBF= 1136 NBsUse= 1129 1.00D-06 EigRej= 7.24D-07 NBFU= 1129 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= 1255 1249 1255 1255 1255 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1558.77001901784 -1558.89071578476 -0.120696766914 -1558.88660783852 0.004107946242 -1558.89330303357 -0.006695195050 -1558.89346296285 -0.000159929283 -1558.89348779732 -0.000024834472 -1558.89349447825 -0.000006680928 -1558.89349497874 -0.000000500491 -1558.89349505921 -0.000000080469 -1558.89349506569 -0.000000006479 -1558.89349506622 -0.000000000537 -1558.89349506645 -0.000000000227 -1558.89349506625 0.000000000197 -1558.89349507 13 1.553180618866e+03 -8.477779237875e+03 2.954608898990e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412248117 LenY= 1410593035 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. PT47610.800S 2024-09-12T08:44:17.000 -89.04288 -19.19073 -19.17176 -19.13319 -19.12410 -19.12292 -14.41450 -14.37673 -14.35270 -10.30028 -10.28647 -10.23369 -10.23204 -10.23141 -10.23107 -10.22883 -10.22591 -10.22194 -10.21703 -10.20985 -10.20820 -10.20766 -10.19790 -10.19413 -10.18886 -8.10117 -6.06392 -6.06333 -6.06331 -1.12080 -1.10636 -1.10352 -1.06279 -1.05739 -1.00565 -0.91302 -0.87656 -0.87378 -0.82419 -0.80947 -0.80344 -0.79153 -0.77427 -0.74219 -0.72423 -0.69043 -0.66548 -0.64905 -0.64572 -0.62408 -0.60464 -0.59519 -0.57465 -0.54921 -0.53591 -0.52850 -0.52343 -0.51367 -0.51033 -0.50422 -0.49315 -0.48737 -0.47517 -0.47052 -0.46873 -0.46500 -0.45159 -0.44762 -0.44659 -0.44543 -0.43622 -0.42907 -0.42705 -0.41621 -0.41355 -0.41018 -0.40871 -0.39673 -0.39421 -0.39249 -0.38227 -0.37525 -0.36429 -0.34565 -0.33383 -0.32074 -0.31876 -0.31489 -0.30746 -0.29646 -0.28486 -0.28276 -0.28151 -0.25836 -0.25688 -0.08371 -0.05596 -0.04151 -0.02669 -0.01185 -0.00831 -0.00384 0.00404 0.01071 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0.87790 0.88117 0.88697 0.89059 0.89970 0.90276 0.90884 0.91269 0.91787 0.92015 0.92364 0.92791 0.93958 0.94259 0.94871 0.95510 0.95883 0.96481 0.97100 0.97285 0.97745 0.98186 0.98795 0.99372 0.99774 1.00763 1.01125 1.01275 1.01580 1.02245 1.02685 1.02886 1.03444 1.03696 1.03848 1.04269 1.04861 1.05286 1.05496 1.05750 1.06526 1.07529 1.07982 1.08399 1.08802 1.09039 1.09696 1.10158 1.10245 1.10558 1.10905 1.11510 1.11793 1.12071 1.12949 1.13187 1.13452 1.13794 1.14200 1.14533 1.15106 1.15598 1.15888 1.16523 1.16556 1.17041 1.17785 1.18343 1.18794 1.19491 1.19656 1.19989 1.20463 1.21233 1.21465 1.21563 1.22065 1.22133 1.22826 1.23348 1.23403 1.24204 1.24721 1.24952 1.25310 1.25810 1.26579 1.26821 1.27553 1.28028 1.28581 1.29167 1.29394 1.29776 1.30547 1.30845 1.31102 1.31417 1.31904 1.32808 1.33146 1.33643 1.34015 1.34575 1.34826 1.35392 1.35884 1.36190 1.36682 1.36747 1.37499 1.37995 1.38515 1.39373 1.39609 1.40032 1.40429 1.41313 1.41659 1.42528 1.43078 1.43463 1.43618 1.44319 1.44733 1.45109 1.45718 1.46024 1.46408 1.47052 1.47926 1.48477 1.48567 1.49360 1.49609 1.50250 1.50418 1.51065 1.51915 1.52569 1.52840 1.53231 1.53506 1.54176 1.54825 1.55127 1.56241 1.56793 1.57269 1.57446 1.58109 1.59202 1.60071 1.60863 1.61513 1.61715 1.63135 1.63524 1.64435 1.64666 1.65600 1.66296 1.66942 1.67065 1.67909 1.68601 1.69498 1.70134 1.70542 1.71551 1.72712 1.72781 1.74716 1.74926 1.76044 1.76682 1.77189 1.78420 1.79689 1.79820 1.80499 1.81576 1.82015 1.83477 1.83666 1.85004 1.85416 1.86364 1.86671 1.87635 1.88785 1.90301 1.90692 1.91790 1.92119 1.93337 1.94283 1.94496 1.95029 1.96469 1.96728 1.97189 1.98107 1.99993 2.00409 2.01090 2.01539 2.02672 2.03349 2.03644 2.04670 2.05371 2.05992 2.07510 2.07702 2.08043 2.08600 2.08825 2.10182 2.10675 2.11466 2.12237 2.12560 2.13715 2.14636 2.16018 2.16394 2.17005 2.18285 2.18608 2.18878 2.19840 2.20430 2.20748 2.21810 2.22377 2.22868 2.23863 2.25483 2.25590 2.26783 2.27890 2.29180 2.29555 2.30729 2.31853 2.32290 2.32994 2.33516 2.34551 2.35271 2.37177 2.38596 2.39209 2.40849 2.41296 2.42502 2.43023 2.43731 2.45928 2.46869 2.48228 2.48342 2.49404 2.50484 2.51032 2.52601 2.53210 2.54404 2.56708 2.58066 2.58405 2.58753 2.61056 2.63982 2.64539 2.65558 2.66220 2.69046 2.69306 2.69636 2.70784 2.71375 2.72810 2.74489 2.76457 2.76759 2.78127 2.78837 2.79465 2.80597 2.81590 2.81824 2.82837 2.84169 2.84581 2.85668 2.85886 2.87241 2.88013 2.89089 2.89210 2.90575 2.90747 2.91939 2.93155 2.93213 2.93487 2.94197 2.94669 2.95216 2.95866 2.96098 2.96636 2.96810 2.97673 2.99207 2.99380 2.99803 3.00907 3.01704 3.02181 3.02967 3.03502 3.06260 3.06870 3.07589 3.09108 3.09461 3.10730 3.11509 3.12130 3.13185 3.13325 3.14333 3.14855 3.15885 3.16560 3.17795 3.18431 3.18554 3.19202 3.19512 3.20071 3.20394 3.20955 3.21596 3.21772 3.22330 3.23452 3.24053 3.24913 3.26277 3.26660 3.28282 3.28662 3.29288 3.30324 3.30752 3.30983 3.32163 3.32340 3.33597 3.33967 3.34283 3.34711 3.35660 3.36196 3.36361 3.37744 3.38138 3.38902 3.39729 3.40592 3.41805 3.42497 3.43190 3.43269 3.43873 3.45239 3.45863 3.46048 3.47289 3.48293 3.48711 3.49414 3.50619 3.51353 3.52652 3.54031 3.54110 3.54728 3.55007 3.55576 3.56301 3.56986 3.57908 3.58282 3.59683 3.59809 3.60611 3.61318 3.62529 3.62807 3.63668 3.64694 3.65771 3.66718 3.66966 3.68025 3.69745 3.69819 3.71597 3.72078 3.72802 3.73064 3.73638 3.74634 3.75446 3.75965 3.76811 3.77739 3.78092 3.79048 3.79877 3.80713 3.81166 3.82154 3.83164 3.84620 3.85073 3.87050 3.87769 3.89001 3.89833 3.90772 3.92477 3.93005 3.93943 3.94951 3.95798 3.97127 3.97537 3.99611 4.00174 4.02521 4.02706 4.03136 4.04654 4.05344 4.06698 4.07452 4.07574 4.09512 4.10630 4.11996 4.12213 4.15366 4.16195 4.17234 4.19779 4.20608 4.21615 4.22731 4.22958 4.24050 4.25016 4.26190 4.26551 4.27273 4.27785 4.28084 4.28404 4.29227 4.29614 4.30093 4.30609 4.33374 4.34330 4.34670 4.35158 4.35392 4.36243 4.36610 4.38215 4.38517 4.39609 4.40227 4.40564 4.41243 4.42161 4.42272 4.42913 4.44159 4.44377 4.45963 4.46576 4.47724 4.48164 4.48462 4.49512 4.50033 4.51075 4.52811 4.53340 4.54231 4.55146 4.56720 4.57661 4.58623 4.60837 4.61828 4.64506 4.64602 4.65379 4.66948 4.67681 4.68452 4.69180 4.69988 4.72041 4.73047 4.73735 4.76434 4.77712 4.79572 4.81436 4.83950 4.84530 4.87154 4.88240 4.89057 4.89465 4.92092 4.93711 4.95601 4.99520 5.00724 5.03433 5.03559 5.04704 5.05789 5.06386 5.07837 5.09307 5.10395 5.11669 5.12142 5.12292 5.15232 5.16055 5.17762 5.18524 5.20464 5.20666 5.23384 5.25259 5.25975 5.26493 5.29293 5.30693 5.32578 5.33995 5.35584 5.36876 5.38146 5.39579 5.41089 5.42271 5.43885 5.44881 5.45625 5.47166 5.48851 5.49836 5.51298 5.53670 5.54909 5.57806 5.59690 5.60147 5.60909 5.66403 5.67031 5.67736 5.68178 5.69842 5.70895 5.72292 5.72860 5.73779 5.74989 5.75198 5.79277 5.81394 5.82369 5.83741 5.83802 5.85630 5.87161 5.87612 5.89013 5.90998 5.91749 5.92714 5.94337 6.01589 6.03085 6.05117 6.06135 6.09336 6.13000 6.23283 6.24688 6.25176 6.33226 6.36618 6.47292 6.51227 6.57377 6.66736 6.79569 6.86900 6.96772 6.99680 7.02532 7.11264 7.15681 7.16738 7.18511 7.19282 7.19819 7.22538 7.23223 7.24317 7.25084 7.26931 7.27833 7.27999 7.31546 7.32682 7.34086 7.35245 7.35972 7.37131 7.38704 7.39941 7.41325 7.43536 7.45049 7.47036 7.48415 7.50410 7.51191 7.54099 7.55504 7.57716 7.59594 7.60612 7.61914 7.63500 7.64118 7.65562 7.66605 7.67988 7.70254 7.70941 7.71175 7.73796 7.74223 7.77101 7.83889 7.85260 7.85687 7.87251 7.87628 7.88334 7.91392 7.91623 7.94062 7.95115 7.95627 7.98106 8.01519 8.05921 8.08063 8.10797 8.12892 8.15529 8.19059 8.20510 8.27217 8.30732 8.32552 8.33285 8.33679 8.38037 8.39551 8.44142 8.49751 8.53658 8.65425 8.75069 8.83769 8.91243 9.16469 9.37338 10.14461 10.33537 10.45133 10.48912 10.51846 10.58792 10.59873 10.72599 10.75340 10.93920 11.00666 11.06913 11.26060 11.40903 12.16954 14.35271 14.35749 14.38915 14.40677 14.42945 14.43437 14.44158 14.46967 14.48321 14.48460 14.48934 14.49320 14.49663 14.50108 14.53836 14.56236 14.63826 14.66867 14.79256 14.80666 14.86023 14.87384 15.07795 15.11333 15.13141 17.83679 17.97245 18.23900 24.06284 24.17530 24.31438 24.37463 24.42999 24.50349 24.72111 24.92151 24.93881 25.03337 25.11950 25.21832 25.33125 25.35002 25.47220 25.74200 36.15013 36.21544 36.29720 50.08687 50.20804 50.24068 50.28502 50.41281 190.13398 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 S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.593677 -0.572959 -0.427567 -0.381119 -0.827247 -0.746063 -0.646561 -0.625889 -0.554054 0.182137 0.075097 0.099649 0.507162 0.601586 -0.184875 -0.213808 -0.198751 0.088879 -0.793835 0.178300 0.699178 -0.470009 0.850989 -0.303808 -0.080555 0.169214 0.129852 0.168344 0.151690 0.165520 0.160264 0.196785 0.163965 0.186070 0.198331 0.181136 0.249998 0.203831 0.151603 0.172100 0.151331 0.350411 -0.00000 -3.9528 1.7230 0.0700 4.3126 -146.9407 -161.4665 -153.3494 6.1385 -1.5476 -14.5541 6.9781 -7.5476 0.5695 6.1385 -1.5476 -14.5541 -212.1499 0.4507 3.5963 -30.0489 78.7146 40.9984 44.5850 -0.3939 -27.2006 -14.9467 -9754.7673 -2498.7975 -1077.1239 62.8226 -94.8209 120.9892 -65.4170 93.3716 -46.3981 -2344.6589 -1931.6935 -602.2340 -118.4815 -67.0578 7.1393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 ALCAMI 2024-09-12T00:00:00.000 0 Single Point topramezone CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1558.8934951 RMSD=3.419e-09 Dipole=-1.5160087,0.7269465,0.2281016 Quadrupole=5.717635,0.6201395,-6.3377745,4.4496829,-0.3179314,-10.5833592 PG=C01 [X(C16H17N3O5S1)] 0 3.4639822525 -1.6128608292 0.0238214929 0 3.3063468838 2.6531596777 1.3779150968 0 3.6505919149 -3.0109641298 -0.3795328959 0 4.3479381783 -0.5690105406 -0.5157063042 0 -2.9074519811 -0.7876907854 -2.1537240223 0 -5.3596140125 -0.0636196277 -1.2598968975 0 2.3867931624 1.6035974012 1.307274121 0 -5.1370058751 0.6412850204 0.9666124654 0 -4.1554443558 0.8069323153 1.9239652569 0 1.2846659197 0.1514314446 -0.2524251121 0 1.7394489803 -1.1692723566 -0.3542807796 0 -0.0730559113 0.4390830642 -0.4957501551 0 2.2145656955 1.2588792478 0.0907516055 0 -0.9290415193 -0.6200288491 -0.8445370921 0 3.0012594372 2.086888643 -0.9009888995 0 0.8931635578 -2.2065284726 -0.7337414747 0 -0.4381661203 -1.9199618211 -0.9953896238 0 3.9448548581 2.7954565454 0.0706220281 0 -0.5464133719 1.8730818522 -0.4067637967 0 -2.4036764063 -0.4421922884 -1.0725458618 0 -3.237512464 0.0518090007 -0.012239949 0 3.5370831985 -1.5351259471 1.8252734814 0 -4.6253265551 0.1910499412 -0.1860912031 0 -3.0308004907 0.4532276611 1.3393650216 0 -6.524109358 0.9339715385 1.2761847343 0 3.521422897 1.4573506199 -1.6202279556 0 2.3358501578 2.7708216322 -1.4389950995 0 1.2845511888 -3.211593193 -0.8252628106 0 -1.1156581095 -2.7061215686 -1.3057937113 0 4.9165159678 2.2977609815 0.114958043 0 4.0714091374 3.8617117121 -0.112283087 0 -0.4809403778 2.2437507801 0.6190449327 0 0.0813199923 2.5218342051 -1.0217145654 0 -1.5730383768 1.9899444133 -0.7466451774 0 2.8467904958 -2.2779348904 2.2225936964 0 4.5663770513 -1.7822215583 2.0872181318 0 3.2763637847 -0.5263119308 2.1415592691 0 -2.1021050255 0.491119476 1.889177646 0 -6.8579750355 0.3012251798 2.0996561366 0 -7.1237268485 0.7333711636 0.3895545034 0 -6.6235251819 1.9822740117 1.5608716577 0 -4.7200475558 -0.4087718233 -1.9285434642