Gaussian 16 GINC-HAMILTON10 ALCAMI Optimization thiazopyr CONF8 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 102 102 682 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H17F5N2O2S)] C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 379.24041599999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0368,-.6154,-1.3306;1.4892,3.6367,.2585;2.9209,2.0482,.4148;2.0492,2.5314,-1.4977;-3.7781,1.624,1.1022;-3.4628,2.0027,-1.0272;-3.58,-.8446,-.3527;-3.0574,-1.4191,1.7461;-.5329,2.0296,.0511;2.7286,-1.0389,1.2329;-.1443,-2.1841,.7326;.1369,-2.9928,-.5451;-.2969,-.7075,.4943;.8343,.0917,.2533;-1.5455,-.083,.4644;.6531,1.4553,.0513;-1.0278,-2.9332,-1.5248;.4587,-4.4333,-.166;2.1818,-.5241,.2241;-1.6063,1.2895,.2324;4.519,-1.1482,-.4275;3.9864,-1.672,.9156;1.7936,2.4273,-.192;-2.8035,-.8592,.7182;-2.8857,2.0899,.1924;-4.8634,-1.4472,-.228;.6718,-2.3313,1.4398;-1.0337,-2.5845,1.2167;1.0176,-2.5743,-1.0415;-1.9333,-3.3589,-1.0855;-.8022,-3.5052,-2.4255;-1.2568,-1.9148,-1.84;.6812,-5.0315,-1.0503;-.3824,-4.9045,.3475;1.3232,-4.4889,.4976;5.1786,-.2906,-.296;5.0468,-1.9126,-.994;3.8127,-2.7526,.8724;4.7047,-1.4966,1.7167;-2.6759,3.139,.4084;-4.7844,-2.5134,-.0162;-5.3537,-1.2994,-1.1854;-5.4473,-.9717,.5596; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485060/Gau-3355409.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485060/" 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 thiazopyr 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 43 32 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 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 -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 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.7767 1.8156 1.3261 1.3351 1.3346 1.3569 1.352 1.3229 1.4232 1.1977 1.3177 1.3163 1.2577 1.4435 1.538 1.5035 1.0899 1.0888 1.5232 1.5239 1.0942 1.4059 1.3964 1.3904 1.4818 1.3934 1.4998 1.5181 1.0928 1.0905 1.0904 1.0906 1.0923 1.0913 1.5096 1.5369 1.0899 1.088 1.0953 1.0901 1.0915 1.0899 1.0858 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 88.4346 116.9797 119.2685 112.4602 113.7816 109.3361 108.9849 108.151 110.4094 105.8713 111.9613 109.2079 108.844 111.0046 107.9796 107.7223 120.2519 122.2354 117.4889 118.5257 119.9253 121.5486 118.8921 120.9905 120.0912 123.008 113.3998 123.5921 111.0841 110.6384 112.5231 107.4098 107.8205 107.1363 111.0949 111.2343 111.5104 107.5607 107.6673 107.5822 118.1415 118.4399 123.3433 122.7623 112.9159 124.3079 104.5867 108.8569 110.0729 111.8682 112.5571 108.7882 110.1569 107.6468 110.0005 110.9022 111.0424 106.9881 107.3589 107.7707 110.9147 107.7678 112.3146 110.5264 125.1344 110.465 124.3985 107.5757 110.9523 108.8891 110.5772 108.8133 109.9653 111.4575 105.8036 111.2095 109.707 108.9815 109.6326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 -12.3158 170.7338 20.3338 -99.3745 141.4722 5.5935 -174.9152 -62.9925 177.811 58.8382 -0.8865 179.0257 1.866 -179.4389 -1.8656 174.9243 18.7481 -102.2888 141.4753 -64.2413 172.4083 55.0531 174.7338 51.3834 -65.9717 59.4425 -63.9078 178.737 -75.8108 102.3679 45.8741 -135.9472 161.2818 -20.5395 -61.3248 179.4741 59.6699 61.0065 -58.1945 -177.9988 178.8731 59.672 -60.1322 -178.9796 61.2294 -58.8684 57.1041 -62.687 177.2152 -60.9187 179.2903 59.1924 -179.3374 0.4463 2.3993 -177.817 -179.7398 2.1204 -1.5134 -179.6532 -1.2739 178.8228 178.9461 -0.9572 110.7849 -65.9961 -69.4382 113.7809 -0.6354 -179.1803 177.5215 -1.0234 -117.1968 62.299 64.6855 -115.8186 29.5385 149.6777 -89.9317 -150.5498 -30.4107 89.98 -142.4996 98.2167 -21.9736 36.172 -83.1117 156.698 -25.8626 93.2064 -147.9758 91.8029 -149.1281 -30.3102 -145.3427 -26.2737 92.5441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 708 A 682 A 1086 708 2832.3799864842 43 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= 682 RedAO= T EigKep= 1.33D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.18D-07 NBFU= 677 Berny optimization. local minimum Step number 13 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00270 0.00358 0.00460 0.00465 0.00555 0.00658 0.00814 0.01129 0.01409 0.01592 0.01643 0.01710 0.01817 0.02048 0.02089 0.02242 0.02576 0.02659 0.02843 0.03416 0.03694 0.04406 0.04661 0.04833 0.04856 0.05227 0.05395 0.05494 0.05546 0.05599 0.05609 0.05669 0.05889 0.06591 0.07662 0.09601 0.10156 0.10350 0.10626 0.10707 0.10770 0.10931 0.11460 0.11714 0.12295 0.13267 0.14902 0.15957 0.15987 0.16000 0.16001 0.16002 0.16011 0.16018 0.16159 0.16240 0.16897 0.18403 0.21990 0.22039 0.22849 0.23189 0.23868 0.24256 0.24640 0.24800 0.24966 0.24990 0.24994 0.24998 0.25046 0.25075 0.25154 0.25838 0.26361 0.27307 0.27721 0.28605 0.29126 0.30020 0.30219 0.30917 0.31674 0.32060 0.32714 0.33906 0.34115 0.34477 0.34518 0.34541 0.34630 0.34662 0.34722 0.34745 0.34790 0.34803 0.34814 0.34922 0.34927 0.35034 0.35066 0.35128 0.35254 0.35325 0.37654 0.39198 0.41064 0.41932 0.46292 0.48888 0.51363 0.52872 0.53740 0.57479 0.58324 0.58771 0.59612 0.61006 0.61551 0.63039 0.76058 1.06131 -1.73867444e-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 A77 A78 A79 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 3.40883 3.47711 2.53303 2.55257 2.55552 2.59588 2.58961 2.52482 2.72725 2.27819 2.50843 2.50801 2.39152 2.76416 2.93136 2.85571 2.05996 2.05917 2.89684 2.89716 2.06836 2.67184 2.65455 2.64478 2.81740 2.64629 2.84739 2.89138 2.07006 2.06605 2.06428 2.06647 2.06979 2.06737 2.86861 2.91663 2.06188 2.05853 2.07402 2.06290 2.06083 2.06173 2.05414 2.06112 1.53513 2.02584 2.07291 1.96173 1.98955 1.90261 1.90335 1.88712 1.91467 1.86225 1.95592 1.90657 1.88916 1.93838 1.88782 1.88389 2.10447 2.12777 2.05056 2.06517 2.09179 2.12622 2.07721 2.10544 2.10009 2.15397 1.97071 2.15848 1.93197 1.92992 1.95928 1.88043 1.88014 1.87922 1.93525 1.93461 1.94359 1.88131 1.88496 1.88176 2.06030 2.06837 2.15368 2.14499 1.96416 2.17384 1.82491 1.88838 1.91629 1.95202 1.96672 1.91219 1.91993 1.87273 1.91352 1.93721 1.94180 1.87688 1.86781 1.87505 1.94467 1.87421 1.96588 1.93194 2.18085 1.93065 2.17167 1.87011 1.94564 1.89666 1.93359 1.89021 1.92576 1.92418 1.83765 1.91646 1.93682 1.91240 1.93532 -0.22199 2.96186 0.37534 -1.70755 2.48945 0.08618 -3.06237 -1.06779 3.12525 1.04091 -0.01054 3.12447 0.04199 -3.11986 -0.04059 3.05652 0.35272 -1.75643 2.49342 -1.14969 2.97774 0.93064 3.02345 0.86769 -1.17941 0.99645 -1.15930 3.07678 -1.40510 1.70618 0.71355 -2.45835 2.73811 -0.43379 -1.07050 3.13011 1.03110 1.06728 -1.01529 -3.11430 3.13156 1.04899 -1.05002 -3.12639 1.06795 -1.02698 0.99070 -1.09816 3.09010 -1.07596 3.11837 1.02345 -3.11839 0.02698 0.05221 -3.08561 -3.13606 0.03726 -0.02388 -3.13375 -0.03705 3.11183 3.10069 -0.03362 1.86447 -1.23245 -1.27322 1.91305 -0.02433 3.13999 3.08563 -0.03323 -2.07801 1.05667 1.09573 -2.05278 0.54903 2.64832 -1.53636 -2.59916 -0.49987 1.59863 -2.48044 1.72184 -0.37129 0.64049 -1.44041 2.74964 -0.48093 1.58900 -2.60486 1.55854 -2.65472 -0.56540 -2.56129 -0.49137 1.59796 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00002 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00013 -0.00011 0.00003 0.00005 0.00016 0.00009 0.00000 -0.00006 -0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00006 0.00002 -0.00004 -0.00003 -0.00017 0.00003 -0.00010 0.00027 0.00022 0.00020 0.00015 -0.00004 -0.00004 -0.00006 -0.00008 -0.00009 -0.00011 -0.00010 -0.00006 -0.00006 0.00002 0.00007 0.00006 0.00014 0.00018 0.00015 0.00015 0.00018 0.00015 0.00014 0.00017 0.00014 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00008 0.00008 -0.00013 -0.00014 -0.00013 -0.00003 -0.00008 0.00081 0.00078 0.00081 -0.00002 -0.00003 0.00004 0.00011 0.00001 0.00001 -0.00012 -0.00015 -0.00014 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00017 0.00011 0.00018 0.00012 0.00018 0.00012 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 -0.00001 0.00002 0.00005 0.00007 0.00003 -0.00005 -0.00003 -0.00011 -0.00003 -0.00001 -0.00005 -0.00004 0.00006 0.00006 0.00009 0.00008 -0.00002 -0.00010 0.00006 -0.00002 0.00021 0.00016 0.00013 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00012 -0.00008 -0.00011 -0.00005 -0.00002 -0.00004 0.00017 0.00020 0.00019 0.00019 0.00022 0.00021 0.00018 0.00021 0.00021 3.40882 3.47710 2.53304 2.55258 2.55550 2.59590 2.58961 2.52486 2.72724 2.27817 2.50844 2.50801 2.39151 2.76414 2.93134 2.85571 2.05996 2.05917 2.89685 2.89716 2.06837 2.67186 2.65454 2.64478 2.81740 2.64629 2.84739 2.89137 2.07006 2.06605 2.06428 2.06647 2.06979 2.06737 2.86859 2.91667 2.06187 2.05852 2.07402 2.06290 2.06083 2.06172 2.05414 2.06112 1.53515 2.02583 2.07291 1.96175 1.98955 1.90262 1.90335 1.88711 1.91467 1.86225 1.95589 1.90658 1.88917 1.93838 1.88781 1.88390 2.10449 2.12777 2.05055 2.06517 2.09178 2.12622 2.07722 2.10544 2.10008 2.15397 1.97074 2.15845 1.93198 1.92992 1.95926 1.88043 1.88013 1.87923 1.93524 1.93461 1.94359 1.88131 1.88496 1.88175 2.06030 2.06838 2.15367 2.14499 1.96417 2.17383 1.82493 1.88839 1.91627 1.95201 1.96672 1.91220 1.91995 1.87274 1.91350 1.93723 1.94178 1.87688 1.86780 1.87503 1.94470 1.87422 1.96586 1.93195 2.18085 1.93062 2.17169 1.87009 1.94562 1.89667 1.93357 1.89023 1.92578 1.92421 1.83764 1.91643 1.93684 1.91240 1.93530 -0.22191 2.96194 0.37521 -1.70769 2.48931 0.08615 -3.06245 -1.06698 3.12603 1.04173 -0.01055 3.12444 0.04204 -3.11975 -0.04059 3.05653 0.35260 -1.75658 2.49327 -1.14967 2.97777 0.93065 3.02347 0.86773 -1.17940 0.99647 -1.15928 3.07679 -1.40493 1.70629 0.71374 -2.45823 2.73830 -0.43367 -1.07054 3.13007 1.03106 1.06724 -1.01534 -3.11435 3.13153 1.04896 -1.05006 -3.12636 1.06797 -1.02695 0.99074 -1.09811 3.09015 -1.07592 3.11842 1.02349 -3.11840 0.02699 0.05226 -3.08553 -3.13602 0.03722 -0.02391 -3.13386 -0.03708 3.11182 3.10064 -0.03365 1.86453 -1.23239 -1.27313 1.91313 -0.02435 3.13989 3.08569 -0.03325 -2.07779 1.05684 1.09586 -2.05269 0.54899 2.64827 -1.53641 -2.59922 -0.49994 1.59856 -2.48056 1.72176 -0.37140 0.64044 -1.44043 2.74960 -0.48076 1.58920 -2.60467 1.55872 -2.65451 -0.56519 -2.56111 -0.49115 1.59817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001796 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.693416e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.8039 1.84 1.3404 1.3508 1.3523 1.3737 1.3704 1.3361 1.4432 1.2056 1.3274 1.3272 1.2655 1.4627 1.5512 1.5112 1.0901 1.0897 1.5329 1.5331 1.0945 1.4139 1.4047 1.3996 1.4909 1.4004 1.5068 1.5301 1.0954 1.0933 1.0924 1.0935 1.0953 1.094 1.518 1.5434 1.0911 1.0893 1.0975 1.0916 1.0905 1.091 1.087 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 87.9567 116.0722 118.7691 112.3986 113.9931 109.0113 109.054 108.1238 109.7022 106.699 112.0658 109.2383 108.241 111.061 108.1639 107.9388 120.5775 121.9123 117.4885 118.3255 119.8509 121.8233 119.0156 120.6327 120.3266 123.4136 112.9133 123.6719 110.694 110.5761 112.2582 107.7405 107.7238 107.6716 110.8814 110.8448 111.3597 107.7913 108.0004 107.8167 118.0465 118.509 123.3969 122.8989 112.5379 124.5521 104.5596 108.1964 109.7953 111.8423 112.6849 109.5607 110.0039 107.2995 109.6366 110.9942 111.257 107.5375 107.0177 107.4323 111.4216 107.3845 112.6369 110.6918 124.9534 110.6179 124.4274 107.1492 111.4767 108.6707 110.7864 108.3012 110.3381 110.2473 105.2893 109.8049 110.9718 109.5724 110.8854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 -12.719 169.7022 21.5057 -97.8354 142.6347 4.9376 -175.4608 -61.1801 179.0635 59.64 -0.6038 179.0192 2.4061 -178.755 -2.3259 175.1257 20.2094 -100.6362 142.8622 -65.8727 170.6117 53.3215 173.2309 49.7152 -67.575 57.0926 -66.423 176.2868 -80.5063 97.7568 40.8836 -140.8534 156.8824 -24.8545 -61.3354 179.3423 59.0777 61.1504 -58.1719 -178.4365 179.4251 60.1028 -60.1618 -179.1287 61.1889 -58.8415 56.7627 -62.9197 177.05 -61.648 178.6697 58.6393 -178.6706 1.5457 2.9914 -176.7923 -179.6827 2.135 -1.3684 -179.5507 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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 1 Grimme-D3 -0.0546079226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 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3.787416 2.495064 3.112118 2.543527 3.767665 0.000000 5.727535 8.811866 7.756641 8.151802 7.445716 7.732353 5.268231 4.565537 6.994733 5.137196 2.769847 2.178328 4.226214 5.182477 4.986516 6.498653 2.807195 1.095283 5.117131 6.350748 6.280539 5.553098 7.733279 4.734024 7.469727 5.716879 2.975771 2.599887 3.061171 2.624741 3.149237 3.817030 1.768442 0.000000 4.533637 8.176252 6.766733 7.393690 8.044494 8.215436 6.195180 5.489506 6.821530 3.901568 2.757839 2.183813 4.124908 4.627076 5.272002 6.020106 3.486868 1.094004 4.077276 6.503422 4.727876 3.986107 7.001899 5.508480 7.841311 6.948128 2.441539 3.161601 2.482956 3.806668 3.761953 4.345297 1.769757 1.769110 0.000000 2.414537 5.436699 3.329450 4.388691 9.321492 8.970283 8.805367 8.581804 6.185538 2.980267 5.772596 5.842604 5.560056 4.398150 6.784499 4.867516 7.034799 6.362650 3.051707 6.999473 1.091099 2.196752 4.349501 8.084762 8.439087 10.147245 5.228321 6.811634 4.961729 7.930567 7.334885 7.013560 6.710495 7.308155 5.778756 0.000000 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2.768942 1.765870 0.000000 7.110089 4.244654 5.762462 5.125950 2.008836 2.001431 4.147654 4.825919 2.449428 6.931081 5.936699 6.819319 4.553042 4.683016 3.434896 3.769212 6.572156 8.245515 6.129817 2.155075 8.478398 8.300927 4.588701 4.039664 1.090542 5.144102 6.558084 6.030732 6.931664 6.721975 7.438032 5.674309 8.964516 8.407897 8.648724 8.626787 9.402150 8.830088 8.884715 0.000000 8.119821 8.831921 8.998796 8.669750 4.406359 4.836641 2.088774 2.663575 6.239323 7.814321 4.695069 4.858823 4.859928 6.205788 4.071553 6.744433 3.857327 5.525915 7.256061 4.965040 9.432222 8.913866 8.255287 2.664972 4.993591 1.091019 5.664594 3.971458 5.744970 2.975757 4.509717 3.756152 5.994744 5.011259 6.418284 10.210199 9.923639 8.686912 9.768260 6.055922 0.000000 8.443286 8.653878 9.153788 8.430793 4.023271 3.838933 2.022807 3.731716 6.042584 8.540344 5.655602 5.725484 5.405186 6.560572 4.357584 6.782934 4.509476 6.673578 7.764670 4.805257 9.974542 9.681737 8.197046 3.228747 4.433182 1.087003 6.707792 5.176413 6.392588 3.936803 5.028914 4.008357 7.036688 6.374013 7.603029 10.658622 10.501246 9.597948 10.580362 5.437220 1.794663 0.000000 8.701319 8.382472 8.946000 8.578691 3.129889 3.966161 2.083052 2.694461 5.807239 8.263441 5.439521 5.958934 5.166832 6.398539 4.008613 6.608457 5.101768 6.849280 7.673568 4.483528 10.058335 9.529440 8.069847 2.647306 4.031970 1.090696 6.365163 4.756168 6.739133 4.417282 5.880995 4.705084 7.447062 6.412798 7.630718 10.699735 10.697891 9.481063 10.305876 4.978684 1.782474 1.793465 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.099,.6062,1.1958;1.5266,-3.7811,-.4113;2.9569,-2.1676,-.5904;2.1588,-2.7042,1.3641;-3.8513,-1.7845,-.8671;-3.3806,-2.1245,1.2631;-3.5719,.7013,.5229;-3.1277,1.3182,-1.5998;-.5093,-2.1698,-.0353;2.7314,.8739,-1.411;-.1796,2.0713,-.7655;.0597,2.9179,.5121;-.3046,.588,-.5052;.8483,-.2103,-.3246;-1.5544,-.0443,-.3973;.679,-1.5835,-.1144;-1.1449,2.8838,1.4596;.4022,4.3566,.108;2.1993,.4194,-.3565;-1.5996,-1.4216,-.1486;4.5787,1.0716,.206;4.0074,1.5394,-1.1493;1.8401,-2.565,.0573;-2.8288,.7369,-.5869;-2.877,-2.2294,-.0071;-4.869,1.3284,.4382;.6508,2.2259,-1.4546;-1.0758,2.4327,-1.2691;.9225,2.5022,1.042;-2.0326,3.3017,.9723;-.946,3.4778,2.3556;-1.3892,1.869,1.7819;.5916,4.9746,.99;-.4238,4.8121,-.4488;1.2927,4.391,-.5265;5.2081,.1869,.0976;5.1351,1.8543,.7201;3.8166,2.6202,-1.1436;4.7031,1.3324,-1.9647;-2.684,-3.2828,-.213;-4.7609,2.39,.2108;-5.3216,1.1841,1.4159;-5.4623,.8466,-.3399; 0.2582707 0.1589070 0.1113566 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 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= 682 RedAO= T EigKep= 1.36D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.58D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 6.59056180e-01 1.49859119e+00 4.50362050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 9 9 9 9 9 8 8 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 -0.000713779 0.000651744 -0.013768553 -0.001755703 0.013815830 0.004571815 0.013027389 -0.002669149 0.007187895 0.003457435 0.002315681 -0.015474654 -0.010015598 -0.003422867 0.008548382 -0.006829657 0.000090229 -0.012636481 -0.000092171 0.004148696 -0.010874168 -0.003163948 -0.006843600 0.012369187 -0.000710431 0.011895582 -0.001882079 -0.001818697 -0.000329306 0.012564960 -0.000620495 -0.001308970 0.005115814 0.002553787 -0.000596270 -0.001851239 -0.000083167 -0.002822302 0.001372996 0.002596462 -0.001298262 0.000680150 -0.001807899 -0.001271051 0.000545198 0.001247091 -0.002685129 0.000603463 -0.002704552 0.000100991 -0.003712581 0.001693772 -0.003766407 0.000568075 -0.006605013 0.003151295 -0.003065103 -0.002920805 -0.001688116 0.000671093 0.008022282 -0.001367643 -0.000292922 0.007742863 -0.005202015 0.002191510 -0.008146904 -0.004794400 0.003179523 0.007728896 0.002584695 -0.000854109 0.010273531 0.006090728 0.003771048 -0.011669531 -0.005085934 -0.001237004 0.000751260 0.000131099 -0.000187930 -0.001700289 0.000614742 -0.000294623 -0.000194801 0.000315050 0.000266691 -0.001498543 -0.000289710 0.001180620 0.000542800 -0.001293531 -0.001614394 -0.000549313 0.001861791 0.000349182 0.000275754 -0.001017832 -0.001890995 -0.001826399 -0.000490681 0.000942562 0.001488577 0.000179205 0.001327617 0.000203186 0.001469055 0.000251118 0.000372463 -0.000938568 -0.000596841 -0.000654755 -0.001972718 -0.000115672 0.000842206 0.000198963 0.001198889 -0.000375833 0.000430879 -0.000326530 0.002109238 -0.001034449 0.001046406 0.000140125 0.000656724 -0.001715400 0.001389163 0.001485930 0.001887085 0.015474654 0.004677304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.77209776199 -1777.77209831198 -0.000000549991 -1777.77209831024 0.000000001749 -1777.77209831878 -0.000000008546 -1777.77209831955 -0.000000000770 -1777.77209831958 -0.000000000032 -1777.77209831949 0.000000000098 -1777.77209831961 -0.000000000122 -1777.77209832 8 1.772291894120e+03 -9.805755334356e+03 3.446506971888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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) PT99342.900S 2024-09-12T10:55:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.127074 -0.068576 -0.021002 -0.025341 -0.066125 -0.082611 0.073740 -0.133060 0.146208 -0.052522 -0.764238 0.404579 0.588224 0.737827 0.556022 -1.485403 -0.574203 -0.697031 -0.148251 -0.720241 -0.646961 -0.172704 1.219759 -0.863474 0.324492 -0.217224 0.190655 0.175502 0.130473 0.141154 0.149783 0.163026 0.142881 0.142305 0.125830 0.217622 0.201532 0.162261 0.171769 0.192190 0.168573 0.165484 0.174150 -0.00000 -88.87338 -24.72410 -24.72005 -24.71959 -24.70479 -24.69886 -19.18985 -19.13508 -14.35508 -14.33198 -10.44341 -10.35511 -10.32917 -10.26956 -10.26760 -10.26112 -10.24433 -10.24250 -10.23851 -10.23691 -10.22791 -10.22578 -10.19166 -10.18729 -10.16988 -10.16786 -7.95981 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2.70580 2.71184 2.72445 2.74683 2.76549 2.76799 2.77865 2.79357 2.79695 2.81029 2.81887 2.82456 2.83537 2.83931 2.85611 2.86408 2.87603 2.88670 2.90034 2.91871 2.92332 2.93313 2.93603 2.94524 2.96016 2.97851 2.99058 2.99890 3.00953 3.03116 3.04529 3.06227 3.07254 3.08653 3.09038 3.10898 3.12328 3.16390 3.18763 3.19968 3.21270 3.22213 3.23691 3.25949 3.27324 3.28583 3.30667 3.35483 3.39046 3.40000 3.49173 3.54525 3.57439 3.58300 3.60991 3.61488 3.63464 3.69004 3.70656 3.71358 3.74825 3.75840 3.76814 3.77184 3.77948 3.78147 3.78428 3.79053 3.79655 3.79764 3.82011 3.82638 3.83382 3.84560 3.84747 3.85025 3.86897 3.88288 3.89449 3.90896 3.92515 3.94336 3.96885 4.01676 4.02582 4.03896 4.04802 4.08132 4.11023 4.12046 4.12445 4.14539 4.16966 4.19673 4.20317 4.26016 4.30184 4.31151 4.32005 4.42229 4.48545 4.51557 4.69252 4.77198 4.91005 4.91274 4.93793 4.95315 5.09104 5.14404 5.21931 5.25620 5.41595 5.61737 5.86546 6.34787 6.37114 6.37790 6.38912 6.39392 6.40200 6.41082 6.42394 6.45753 6.47247 6.48279 6.57640 6.72316 6.75992 6.77639 8.04029 17.37551 17.48231 17.51014 23.50901 23.60637 23.68385 23.80596 23.82793 23.83829 23.86074 23.87275 23.87768 23.91540 23.92519 23.96694 23.97985 24.00043 24.03242 24.06742 35.61416 35.68215 49.90705 50.01518 66.75740 66.76955 66.77222 66.82638 66.83640 189.23580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.116097 -0.069957 -0.027917 -0.035729 -0.073056 -0.090455 0.067885 -0.122087 0.165951 -0.034556 -0.746097 0.408904 0.613839 0.791253 0.689121 -1.467193 -0.565442 -0.698860 -0.174279 -0.782415 -0.635536 -0.173261 1.130547 -0.977614 0.307080 -0.218218 0.183232 0.184189 0.126839 0.140881 0.150293 0.166604 0.143688 0.143912 0.124643 0.219636 0.201372 0.164652 0.172667 0.196730 0.170017 0.168116 0.176722 -0.00000 6.15111192e-01 1.59996959e+00 4.15570008e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5635 4.0667 1.0563 4.4831 -139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560 15.7537 -2.7784 -12.9753 6.3394 -5.9004 5.5560 22.9098 -44.6748 16.3498 -20.3062 39.1677 17.4514 3.5945 -24.0105 -0.5312 -16.9511 -6037.6244 -4135.7148 -895.3634 -46.1840 -131.4632 46.7832 -0.0527 -20.7681 7.9328 -1765.0941 -1355.6070 -844.5364 45.2375 -7.6587 1.0047 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0538,-.6758,-1.352;1.5201,3.6782,.3784;2.9683,2.0737,.4749;2.0833,2.6291,-1.4364;-3.8188,1.6341,1.0377;-3.4423,2.0049,-1.1061;-3.5813,-.8315,-.3956;-3.042,-1.472,1.698;-.5184,2.0561,.0687;2.8002,-.9797,1.2644;-.127,-2.1914,.7284;.0634,-3.0197,-.5693;-.2738,-.7059,.4932;.8645,.1036,.2739;-1.5316,-.0821,.4472;.6764,1.4781,.0893;-1.1809,-2.9828,-1.4638;.4333,-4.4607,-.1991;2.2202,-.5159,.2397;-1.5974,1.2979,.2187;4.5779,-1.1422,-.4326;4.0686,-1.6318,.9397;1.822,2.4707,-.1191;-2.791,-.8755,.6808;-2.8855,2.0975,.1426;-4.8689,-1.4697,-.2637;.7333,-2.3483,1.3792;-.9981,-2.5662,1.2651;.8996,-2.5905,-1.1301;-2.0438,-3.4138,-.9446;-1.0163,-3.5637,-2.3752;-1.4461,-1.9659,-1.762;.5892,-5.0659,-1.0964;-.3647,-4.9298,.3865;1.3505,-4.4963,.3962;5.205,-.2542,-.3396;5.1174,-1.914,-.9802;3.8857,-2.7139,.928;4.7971,-1.4299,1.7272;-2.6915,3.1497,.3539;-4.7436,-2.5333,-.0551;-5.3641,-1.3164,-1.2192;-5.4318,-1.0026,.5453; Gaussian 16 GINC-HAMILTON10 ALCAMI Optimization thiazopyr CONF8 gas EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0538,-.6758,-1.352;1.5201,3.6782,.3784;2.9683,2.0737,.4749;2.0833,2.6291,-1.4364;-3.8188,1.6341,1.0377;-3.4423,2.0049,-1.1061;-3.5813,-.8315,-.3956;-3.042,-1.472,1.698;-.5184,2.0561,.0687;2.8002,-.9797,1.2644;-.127,-2.1914,.7284;.0634,-3.0197,-.5693;-.2738,-.7059,.4932;.8645,.1036,.2739;-1.5316,-.0821,.4472;.6764,1.4781,.0893;-1.1809,-2.9828,-1.4638;.4333,-4.4607,-.1991;2.2202,-.5159,.2397;-1.5974,1.2979,.2187;4.5779,-1.1422,-.4326;4.0686,-1.6318,.9397;1.822,2.4707,-.1191;-2.791,-.8755,.6808;-2.8855,2.0975,.1426;-4.8689,-1.4697,-.2637;.7333,-2.3483,1.3792;-.9981,-2.5662,1.2651;.8996,-2.5905,-1.1301;-2.0438,-3.4138,-.9446;-1.0163,-3.5637,-2.3752;-1.4461,-1.966,-1.762;.5892,-5.0659,-1.0964;-.3647,-4.9298,.3865;1.3505,-4.4963,.3962;5.205,-.2542,-.3396;5.1174,-1.914,-.9802;3.8857,-2.7139,.928;4.7971,-1.4299,1.7272;-2.6915,3.1497,.3539;-4.7436,-2.5333,-.0551;-5.3641,-1.3164,-1.2192;-5.4318,-1.0026,.5453; Optimization thiazopyr 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 43 32 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 2 3 4 5 6 7 7 8 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 20 21 21 21 22 22 25 26 26 26 19 21 23 23 23 25 25 24 26 24 16 20 19 22 12 13 27 28 17 18 29 14 15 16 19 20 24 23 30 31 32 33 34 35 25 22 36 37 38 39 40 41 42 43 1.8039 1.84 1.3404 1.3508 1.3523 1.3737 1.3704 1.3361 1.4432 1.2056 1.3274 1.3272 1.2655 1.4627 1.5512 1.5112 1.0901 1.0897 1.5329 1.5331 1.0945 1.4139 1.4047 1.3996 1.4909 1.4004 1.5068 1.5301 1.0954 1.0933 1.0924 1.0935 1.0953 1.094 1.518 1.5434 1.0911 1.0893 1.0975 1.0916 1.0905 1.091 1.087 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 19 24 16 19 12 12 12 13 13 27 11 11 11 17 17 18 11 11 14 13 13 16 13 13 20 9 9 14 12 12 12 30 30 31 12 12 12 33 33 34 1 1 10 9 9 15 1 1 1 22 22 36 10 10 10 21 21 38 2 2 2 3 3 4 7 7 8 5 5 5 6 6 20 7 7 7 41 41 42 1 7 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 26 20 22 13 27 28 27 28 28 17 18 29 18 29 29 14 15 15 16 19 19 20 24 24 14 23 23 30 31 32 31 32 32 33 34 35 34 35 35 10 14 14 15 25 25 22 36 37 36 37 37 21 38 39 38 39 39 3 4 16 4 16 16 8 15 15 6 20 40 20 40 40 41 42 43 42 43 43 87.9567 116.0722 118.7691 112.3986 113.9931 109.0113 109.054 108.1238 109.7022 106.699 112.0658 109.2383 108.241 111.061 108.1639 107.9388 120.5775 121.9123 117.4885 118.3255 119.8509 121.8233 119.0156 120.6327 120.3266 123.4136 112.9133 123.6719 110.694 110.5761 112.2582 107.7405 107.7238 107.6716 110.8814 110.8448 111.3597 107.7913 108.0004 107.8167 118.0465 118.509 123.3969 122.8989 112.5379 124.5521 104.5596 108.1964 109.7953 111.8423 112.6849 109.5607 110.0039 107.2995 109.6366 110.9942 111.257 107.5375 107.0177 107.4323 111.4216 107.3845 112.6369 110.6918 124.9534 110.6179 124.4274 107.1492 111.4767 108.6707 110.7864 108.3012 110.3381 110.2473 105.2893 109.8049 110.9718 109.5724 110.8854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 19 19 19 26 26 24 24 24 20 20 16 16 22 22 19 19 19 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 11 11 11 18 18 18 29 29 29 11 11 11 17 17 17 29 29 29 11 11 15 15 11 11 14 14 13 13 19 19 13 13 16 16 13 13 24 24 13 13 20 20 9 9 9 14 14 14 9 9 9 15 15 15 1 1 1 36 36 36 37 37 37 1 1 1 1 1 7 7 7 7 7 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 21 21 21 24 24 26 26 26 16 16 20 20 19 19 22 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 10 14 22 36 37 8 15 41 42 43 14 23 15 25 1 14 21 38 39 17 18 29 17 18 29 17 18 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 19 16 19 20 24 20 24 9 23 9 23 1 10 1 10 9 25 9 25 7 8 7 8 2 3 4 2 3 4 5 6 40 5 6 40 10 38 39 10 38 39 10 38 39 -12.719 169.7022 21.5057 -97.8354 142.6347 4.9376 -175.4608 -61.1801 179.0635 59.64 -0.6038 179.0192 2.4061 -178.755 -2.3259 175.1257 20.2094 -100.6362 142.8622 -65.8727 170.6117 53.3215 173.2309 49.7152 -67.575 57.0926 -66.423 176.2868 -80.5063 97.7568 40.8836 -140.8534 156.8824 -24.8545 -61.3354 179.3423 59.0777 61.1504 -58.1719 -178.4365 179.4251 60.1028 -60.1618 -179.1287 61.1889 -58.8415 56.7627 -62.9197 177.05 -61.648 178.6697 58.6393 -178.6706 1.5457 2.9914 -176.7923 -179.6827 2.135 -1.3684 -179.5507 -2.1226 178.2947 177.6567 -1.926 106.826 -70.6145 -72.9499 109.6096 -1.3942 179.9079 176.7939 -1.9041 -119.0611 60.543 62.7805 -117.6154 31.4571 151.7376 -88.0271 -148.921 -28.6406 91.5947 -142.119 98.6542 -21.2736 36.6974 -82.5295 157.5427 -27.555 91.0431 -149.2474 89.2975 -152.1045 -32.395 -146.7512 -28.1532 91.5563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00236 0.00237 0.00250 0.00306 0.00347 0.00441 0.00495 0.00829 0.01227 0.01257 0.01835 0.01931 0.02073 0.02137 0.02371 0.02511 0.02670 0.02868 0.03146 0.03707 0.03827 0.04198 0.04230 0.04464 0.04547 0.04568 0.04598 0.04620 0.04715 0.04740 0.04862 0.05348 0.05500 0.06622 0.07469 0.07950 0.08211 0.08254 0.08363 0.09325 0.09824 0.11066 0.11872 0.11959 0.12356 0.12402 0.12517 0.12718 0.12923 0.13254 0.13497 0.13589 0.14432 0.15057 0.15103 0.16267 0.16571 0.17726 0.17897 0.18074 0.18530 0.18625 0.18847 0.19080 0.19572 0.19791 0.20433 0.21156 0.21322 0.21666 0.21892 0.22808 0.23099 0.23778 0.24137 0.24405 0.24842 0.25034 0.26879 0.27199 0.28355 0.29104 0.29212 0.29939 0.30722 0.31587 0.31969 0.32148 0.32791 0.32802 0.32930 0.33080 0.33241 0.33389 0.33429 0.33559 0.33645 0.33733 0.33773 0.33973 0.33992 0.34043 0.34265 0.34398 0.34602 0.34666 0.34891 0.35726 0.36413 0.37445 0.39072 0.41965 0.45899 0.48426 0.49107 0.51416 0.52577 0.56321 0.56458 0.62127 0.65306 0.86470 Angle between quadratic step and forces= 76.05 degrees. 1 2 0.00054306 0.00000048 0.00000046 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.40883 3.47711 2.53303 2.55257 2.55552 2.59588 2.58961 2.52482 2.72725 2.27819 2.50843 2.50801 2.39152 2.76416 2.93136 2.85571 2.05996 2.05917 2.89684 2.89716 2.06836 2.67184 2.65455 2.64478 2.81740 2.64629 2.84739 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0.2582707 0.1589070 0.1113566 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= 682 RedAO= T EigKep= 1.36D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.58D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77209831943 -1777.77209831955 -0.000000000116 -1777.77209832 2 1.772291894402e+03 -9.805755337592e+03 3.446506974842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13340 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= 780000000 NMat= 129 IRICut= 322 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.43% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.86D-14 1.00D-09 XBig12= 2.32D+02 5.14D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.86D-14 1.00D-09 XBig12= 6.86D+01 1.63D+00. 129 vectors produced by pass 2 Test12= 5.86D-14 1.00D-09 XBig12= 7.29D-01 8.40D-02. 129 vectors produced by pass 3 Test12= 5.86D-14 1.00D-09 XBig12= 3.98D-03 4.27D-03. 129 vectors produced by pass 4 Test12= 5.86D-14 1.00D-09 XBig12= 1.43D-05 3.32D-04. 120 vectors produced by pass 5 Test12= 5.86D-14 1.00D-09 XBig12= 2.60D-08 1.15D-05. 54 vectors produced by pass 6 Test12= 5.86D-14 1.00D-09 XBig12= 3.49D-11 5.07D-07. 3 vectors produced by pass 7 Test12= 5.86D-14 1.00D-09 XBig12= 4.27D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 822 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.043 7.714 230.641 -4.178 -6.480 178.028 370.377 9.692 337.513 -3.009 -28.131 320.355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT90172.300S 2024-09-12T14:04:33.000 -88.87338 -24.72410 -24.72005 -24.71959 -24.70479 -24.69886 -19.18985 -19.13508 -14.35508 -14.33198 -10.44341 -10.35511 -10.32917 -10.26956 -10.26760 -10.26112 -10.24433 -10.24250 -10.23851 -10.23691 -10.22791 -10.22578 -10.19166 -10.18729 -10.16988 -10.16786 -7.95981 -5.92341 -5.91990 -5.91389 -1.33013 -1.27045 -1.24215 -1.23897 -1.21297 -1.13444 -1.04713 -1.00392 -0.97480 -0.87555 -0.85013 -0.81765 -0.80453 -0.77689 -0.76506 -0.74404 -0.72212 -0.72172 -0.69780 -0.67380 -0.64975 -0.63690 -0.61265 -0.60915 -0.60779 -0.60085 -0.57841 -0.57479 -0.57217 -0.56378 -0.55177 -0.53850 -0.51911 -0.50649 -0.50421 -0.49638 -0.48861 -0.48566 -0.48244 -0.47728 -0.46865 -0.45832 -0.45220 -0.44997 -0.44669 -0.44614 -0.44009 -0.43527 -0.42907 -0.42385 -0.42242 -0.42054 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3.75840 3.76814 3.77184 3.77948 3.78147 3.78428 3.79053 3.79655 3.79764 3.82011 3.82638 3.83382 3.84560 3.84747 3.85025 3.86897 3.88288 3.89449 3.90896 3.92515 3.94336 3.96885 4.01676 4.02582 4.03896 4.04802 4.08132 4.11023 4.12046 4.12445 4.14539 4.16966 4.19673 4.20317 4.26016 4.30184 4.31151 4.32005 4.42229 4.48545 4.51557 4.69252 4.77198 4.91005 4.91274 4.93793 4.95315 5.09104 5.14404 5.21931 5.25620 5.41595 5.61737 5.86546 6.34787 6.37114 6.37790 6.38912 6.39392 6.40200 6.41082 6.42394 6.45753 6.47247 6.48279 6.57640 6.72316 6.75992 6.77639 8.04029 17.37551 17.48231 17.51014 23.50901 23.60637 23.68385 23.80596 23.82793 23.83829 23.86074 23.87275 23.87768 23.91540 23.92519 23.96694 23.97985 24.00043 24.03242 24.06742 35.61416 35.68215 49.90705 50.01518 66.75740 66.76955 66.77222 66.82638 66.83640 189.23580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.116097 -0.069957 -0.027917 -0.035729 -0.073056 -0.090456 0.067885 -0.122087 0.165951 -0.034556 -0.746097 0.408904 0.613839 0.791254 0.689121 -1.467193 -0.565442 -0.698860 -0.174279 -0.782415 -0.635536 -0.173261 1.130547 -0.977614 0.307080 -0.218218 0.183232 0.184189 0.126839 0.140881 0.150293 0.166604 0.143688 0.143912 0.124643 0.219636 0.201372 0.164652 0.172667 0.196730 0.170017 0.168116 0.176722 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S F F F F F O O N N C C C C C C C C C C C C C C C C -0.116097 -0.069957 -0.027917 -0.035729 -0.073056 -0.090456 0.067885 -0.122087 0.165951 -0.034556 -0.378676 0.535742 0.613839 0.791254 0.689121 -1.467193 -0.107665 -0.286617 -0.174279 -0.782415 -0.214528 0.164058 1.130547 -0.977614 0.503809 0.296636 -0.00000 6.15111093e-01 1.59996981e+00 4.15569511e-01 2.77043275e+02 7.71363022e+00 2.30641370e+02 -4.17798702e+00 -6.48001186e+00 1.78027791e+02 -3.3197 -1.9850 -0.0004 -0.0002 0.0006 1.2945 23.4048 31.9494 42.6865 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4017 31.9491 42.6839 47.4255 56.0683 58.1514 69.7161 75.9352 81.0006 86.1807 103.3524 132.6720 135.9368 140.5013 146.7794 158.2429 188.7079 209.1529 217.3484 239.0109 246.4191 248.9469 262.6953 272.3360 279.6814 304.8399 316.4966 340.1951 370.4638 375.7581 396.4842 435.4152 448.4550 469.6148 499.3227 519.0710 539.7153 556.8121 576.0087 620.2025 622.1232 635.6983 672.3965 692.0637 695.6413 704.1888 722.5891 760.0813 797.6389 814.1150 827.9032 852.1534 856.8806 900.4578 909.6858 934.5425 940.0548 957.0752 957.4417 973.7044 1001.9367 1010.9488 1019.5935 1040.6474 1054.7213 1104.7951 1122.5321 1133.4876 1138.9761 1160.5578 1166.6874 1170.4801 1175.1029 1191.9388 1202.8388 1216.7134 1225.8294 1259.4655 1293.5414 1297.5754 1314.7879 1327.4315 1337.8354 1343.8247 1365.7400 1376.7133 1383.3497 1385.5221 1408.7050 1428.4394 1438.1177 1445.3426 1469.8847 1477.9689 1483.6600 1489.1200 1491.9711 1493.0140 1495.9575 1507.2130 1514.9211 1526.4763 1586.3916 1601.8064 1692.9659 1786.7319 3008.8660 3013.0597 3017.7314 3038.7689 3049.3608 3062.2125 3075.2446 3081.1858 3082.2147 3086.3083 3087.2238 3097.4327 3113.9031 3124.0507 3125.8238 3128.4320 3164.4685 6.7845 5.7200 7.8113 3.1446 4.4342 4.2594 8.4666 4.5454 4.6291 6.3990 2.6755 5.2902 1.7029 6.9081 6.1872 2.8235 6.8038 6.8182 6.8626 1.3252 5.1193 2.6658 5.5913 1.4330 4.4052 8.8098 3.6196 2.8568 10.0971 5.0123 3.1121 3.6882 2.5248 7.3783 6.3119 7.7965 7.4862 11.6072 8.8805 5.9597 9.7228 8.7001 8.4371 7.5418 5.9837 3.8984 10.6754 9.2153 8.7895 4.2007 4.6471 3.7309 2.3124 2.9919 2.4832 2.8024 1.3957 4.3528 1.8320 1.5431 4.4978 4.7171 1.6106 8.5060 5.3251 5.8013 11.4885 2.1908 2.2768 1.3186 9.0433 1.2861 4.5925 1.8683 2.2790 1.3515 2.0166 2.4317 3.0005 1.2707 3.2479 1.5706 1.7336 1.4610 1.2333 1.3732 2.5180 1.2863 1.2571 1.2279 6.3544 5.1408 1.2529 1.0861 1.0443 1.0522 1.0491 1.0939 1.0463 1.0558 1.0561 1.0953 9.2257 9.2190 10.2398 11.6426 1.0704 1.0355 1.0398 1.0815 1.0298 1.0623 1.1005 1.0648 1.1006 1.0912 1.0960 1.1007 1.0896 1.1024 1.1073 1.1076 1.1067 0.0022 0.0034 0.0084 0.0042 0.0082 0.0085 0.0242 0.0154 0.0179 0.0280 0.0168 0.0549 0.0185 0.0803 0.0785 0.0417 0.1428 0.1757 0.1910 0.0446 0.1832 0.0973 0.2273 0.0626 0.2030 0.4823 0.2136 0.1948 0.8165 0.4170 0.2882 0.4120 0.2992 0.9587 0.9272 1.2377 1.2848 2.1203 1.7360 1.3506 2.2171 2.0715 2.2475 2.1282 1.7061 1.1390 3.2841 3.1367 3.2948 1.6404 1.8767 1.5963 1.0004 1.4293 1.2107 1.4420 0.7267 2.3492 0.9895 0.8620 2.6603 2.8404 0.9865 5.4273 3.4902 4.1719 8.5293 1.6584 1.7402 1.0464 7.2524 1.0381 3.7364 1.5639 1.9427 1.1788 1.7854 2.2726 2.9581 1.2605 3.3080 1.6306 1.8281 1.5545 1.3554 1.5334 2.8391 1.4549 1.4699 1.4762 7.7431 6.3273 1.5949 1.3978 1.3544 1.3747 1.3758 1.4367 1.3795 1.4131 1.4280 1.5037 13.6795 13.9364 17.2918 21.8988 5.7096 5.5390 5.5791 5.8840 5.6417 5.8689 6.1320 5.9560 6.1604 6.1242 6.1543 6.2221 6.2246 6.3393 6.3745 6.3867 6.5294 0.1944 0.1864 0.0293 0.1688 0.4515 0.8697 1.7310 0.1287 0.0647 2.1741 0.2317 0.3095 0.2177 2.8826 1.3330 0.5106 1.4837 0.5283 0.2972 0.8069 4.2540 1.3624 0.4552 0.4692 2.5248 1.0313 10.4137 14.1344 0.7472 13.1527 1.2372 3.0316 5.3826 2.0034 11.4281 3.0542 2.4032 0.1546 2.7614 0.7303 8.5248 3.5821 1.5160 18.9602 1.3720 3.2392 9.6786 18.4253 19.6888 5.4274 5.8473 6.2123 12.0117 35.4523 26.7207 13.4354 2.2778 52.3649 10.4914 1.9273 6.7659 61.8504 4.4922 150.0053 37.1838 27.0905 204.0300 89.7420 10.6774 6.7457 369.3313 1.9931 393.1794 5.3310 23.4299 15.6414 71.1313 27.8956 180.8480 22.7267 5.9173 24.4709 93.9767 11.1524 3.6361 0.9961 115.8015 11.1348 12.0129 5.9581 19.4673 5.3290 21.5676 3.7803 9.7736 0.5008 8.5908 4.4275 3.1938 2.2477 6.6759 25.1634 20.7297 22.5110 76.5327 230.3311 27.9588 29.8967 21.9891 1.9377 28.3968 13.2917 10.4739 7.3181 30.0190 22.2409 47.0150 28.3750 13.6129 3.7829 12.9037 5.6050 8.6361 0.08 0.07 -0.10 -0.02 -0.03 0.23 -0.02 -0.04 0.02 0.03 0.15 0.10 0.03 0.02 -0.13 -0.07 -0.04 -0.12 -0.03 -0.04 -0.02 0.04 0.07 0.03 -0.01 0.01 0.00 -0.03 -0.09 -0.10 0.01 0.02 0.10 -0.02 -0.04 0.14 0.00 0.01 0.04 0.00 0.01 0.02 0.00 0.02 0.01 -0.01 0.01 0.03 -0.05 -0.08 0.11 -0.01 -0.02 0.22 0.01 -0.01 -0.05 -0.01 0.01 -0.02 0.04 -0.02 -0.19 -0.00 -0.10 -0.19 -0.01 0.02 0.09 0.00 0.02 0.01 -0.01 0.00 -0.10 -0.03 -0.04 -0.03 0.03 0.05 0.13 0.03 0.05 0.09 -0.04 -0.06 0.15 -0.04 -0.06 0.10 -0.08 -0.11 0.14 -0.06 -0.09 0.06 -0.03 -0.06 0.26 0.01 0.01 0.22 0.01 0.01 0.25 0.02 -0.04 -0.16 0.08 -0.00 -0.26 0.02 -0.09 -0.25 -0.04 -0.16 -0.21 0.00 0.01 -0.13 -0.03 -0.03 0.03 -0.07 -0.10 -0.06 -0.00 -0.01 -0.08 -0.04 0.04 0.02 0.01 -0.01 0.04 0.02 -0.01 0.07 -0.06 0.02 0.05 0.00 0.06 -0.10 -0.01 -0.14 -0.13 0.04 -0.09 0.14 -0.04 0.14 0.18 -0.00 -0.01 -0.06 0.04 -0.05 -0.00 0.02 -0.01 -0.07 0.01 0.05 -0.10 0.01 -0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.02 0.11 -0.12 0.03 0.02 -0.16 0.00 -0.01 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.05 0.03 -0.05 0.01 -0.01 -0.00 0.03 -0.00 0.03 0.11 -0.00 -0.02 -0.13 0.04 -0.08 0.26 0.03 -0.04 -0.06 0.03 -0.02 -0.10 -0.01 0.06 -0.06 0.00 0.10 -0.17 -0.03 0.16 -0.15 -0.03 0.13 -0.08 0.02 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0538,-.6758,-1.352;1.5201,3.6782,.3784;2.9683,2.0737,.4749;2.0833,2.6291,-1.4364;-3.8188,1.6341,1.0377;-3.4423,2.0049,-1.1061;-3.5813,-.8315,-.3956;-3.042,-1.472,1.698;-.5184,2.0561,.0687;2.8002,-.9797,1.2644;-.127,-2.1914,.7284;.0634,-3.0197,-.5693;-.2738,-.7059,.4932;.8645,.1036,.2739;-1.5316,-.0821,.4472;.6764,1.4781,.0893;-1.1809,-2.9828,-1.4638;.4333,-4.4607,-.1991;2.2202,-.5159,.2397;-1.5974,1.2979,.2187;4.5779,-1.1422,-.4326;4.0686,-1.6318,.9397;1.822,2.4707,-.1191;-2.791,-.8755,.6808;-2.8855,2.0975,.1426;-4.8689,-1.4697,-.2637;.7333,-2.3483,1.3792;-.9981,-2.5662,1.2651;.8996,-2.5905,-1.1301;-2.0438,-3.4138,-.9446;-1.0163,-3.5637,-2.3752;-1.4461,-1.966,-1.762;.5892,-5.0659,-1.0964;-.3647,-4.9298,.3865;1.3505,-4.4963,.3962;5.205,-.2542,-.3396;5.1174,-1.914,-.9802;3.8857,-2.7139,.928;4.7971,-1.4299,1.7272;-2.6915,3.1497,.3539;-4.7436,-2.5333,-.0551;-5.3641,-1.3164,-1.2192;-5.4318,-1.0026,.5453; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction thiazopyr 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 43 32 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.215436 6.195180 5.489506 6.821530 3.901568 2.757839 2.183813 4.124908 4.627076 5.272002 6.020106 3.486868 1.094004 4.077276 6.503422 4.727876 3.986107 7.001899 5.508480 7.841311 6.948128 2.441539 3.161601 2.482956 3.806668 3.761953 4.345297 1.769757 1.769110 0.000000 2.414537 5.436699 3.329450 4.388691 9.321492 8.970283 8.805367 8.581804 6.185538 2.980267 5.772596 5.842604 5.560056 4.398150 6.784499 4.867516 7.034799 6.362650 3.051707 6.999473 1.091099 2.196752 4.349501 8.084762 8.439087 10.147245 5.228321 6.811634 4.961729 7.930567 7.334885 7.013560 6.710495 7.308155 5.778756 0.000000 2.435130 6.786731 4.757956 5.482111 9.824285 9.415035 8.785301 8.599099 6.973123 3.358681 5.522680 5.189834 5.718021 4.871409 7.042916 5.689727 6.406670 5.388598 3.440456 7.539418 1.089325 2.205806 5.552223 8.147490 9.022183 10.021892 4.997605 6.547232 4.274325 7.316712 6.503095 6.610154 5.518426 6.404390 4.769988 1.781291 0.000000 3.169250 6.837903 4.895726 6.114430 8.847327 8.950068 7.813500 7.080096 6.548793 2.073383 4.051415 4.116395 4.639197 4.182489 6.041849 5.345620 5.609192 4.029930 2.842290 6.830934 2.191001 1.097527 5.677599 6.929590 8.343562 8.922494 3.205396 4.897586 3.628664 6.257395 5.971812 6.018585 4.527346 4.823759 3.144332 3.065560 2.407967 0.000000 3.617908 6.216968 4.145827 5.817924 9.170448 9.365556 8.663859 7.839318 6.569419 2.098682 5.081762 5.496299 5.268883 4.464183 6.596012 5.302801 6.952059 5.651512 3.112657 7.113809 2.189865 1.091642 5.241633 7.680024 8.600933 9.869052 4.180815 5.923636 4.970069 7.607433 7.428274 7.172187 6.237027 6.378966 4.801451 2.412550 2.768942 1.765870 0.000000 7.110089 4.244654 5.762462 5.125950 2.008836 2.001431 4.147654 4.825919 2.449428 6.931081 5.936699 6.819319 4.553042 4.683016 3.434896 3.769212 6.572156 8.245515 6.129817 2.155075 8.478398 8.300927 4.588701 4.039664 1.090542 5.144102 6.558084 6.030732 6.931664 6.721975 7.438032 5.674309 8.964516 8.407897 8.648724 8.626787 9.402150 8.830088 8.884715 0.000000 8.119821 8.831921 8.998796 8.669750 4.406359 4.836641 2.088774 2.663575 6.239323 7.814321 4.695069 4.858823 4.859928 6.205788 4.071553 6.744433 3.857327 5.525915 7.256061 4.965040 9.432222 8.913866 8.255287 2.664972 4.993591 1.091019 5.664594 3.971458 5.744970 2.975757 4.509717 3.756152 5.994744 5.011259 6.418284 10.210199 9.923639 8.686912 9.768260 6.055922 0.000000 8.443286 8.653878 9.153788 8.430793 4.023271 3.838933 2.022807 3.731716 6.042584 8.540344 5.655602 5.725484 5.405186 6.560572 4.357584 6.782934 4.509476 6.673578 7.764670 4.805257 9.974542 9.681737 8.197046 3.228747 4.433182 1.087003 6.707792 5.176413 6.392588 3.936803 5.028914 4.008357 7.036688 6.374013 7.603029 10.658622 10.501246 9.597948 10.580362 5.437220 1.794663 0.000000 8.701319 8.382472 8.946000 8.578691 3.129889 3.966161 2.083052 2.694461 5.807239 8.263441 5.439521 5.958934 5.166832 6.398539 4.008613 6.608457 5.101768 6.849280 7.673568 4.483528 10.058335 9.529440 8.069847 2.647306 4.031970 1.090696 6.365163 4.756168 6.739133 4.417282 5.880995 4.705084 7.447062 6.412798 7.630718 10.699735 10.697891 9.481063 10.305876 4.978684 1.782474 1.793465 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.099,.6062,1.1958;1.5266,-3.7811,-.4113;2.9569,-2.1676,-.5904;2.1588,-2.7042,1.3641;-3.8513,-1.7845,-.8671;-3.3806,-2.1245,1.2631;-3.5719,.7013,.5229;-3.1277,1.3182,-1.5998;-.5093,-2.1698,-.0353;2.7314,.8739,-1.411;-.1796,2.0713,-.7655;.0597,2.9179,.5121;-.3046,.588,-.5052;.8483,-.2103,-.3246;-1.5544,-.0443,-.3973;.679,-1.5835,-.1144;-1.1449,2.8838,1.4596;.4022,4.3566,.108;2.1993,.4194,-.3565;-1.5996,-1.4216,-.1486;4.5787,1.0716,.206;4.0074,1.5394,-1.1493;1.8401,-2.565,.0573;-2.8288,.7369,-.5869;-2.877,-2.2294,-.0071;-4.869,1.3284,.4382;.6508,2.2259,-1.4546;-1.0758,2.4327,-1.2691;.9225,2.5022,1.042;-2.0326,3.3017,.9723;-.946,3.4778,2.3556;-1.3892,1.869,1.7819;.5916,4.9746,.99;-.4238,4.8121,-.4488;1.2927,4.391,-.5265;5.2081,.1869,.0976;5.1351,1.8543,.7201;3.8166,2.6202,-1.1436;4.7031,1.3324,-1.9647;-2.684,-3.2828,-.213;-4.7609,2.39,.2108;-5.3216,1.1841,1.4159;-5.4623,.8466,-.3399; 0.2582707 0.1589070 0.1113566 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= 682 RedAO= T EigKep= 1.36D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.58D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77209831956 -1777.77209832 1 1.772291894305e+03 -9.805755338251e+03 3.446506975598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 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. PT541.100S 2024-09-12T14:05:41.000 -88.87338 -24.72410 -24.72005 -24.71959 -24.70479 -24.69886 -19.18985 -19.13508 -14.35508 -14.33198 -10.44341 -10.35511 -10.32917 -10.26956 -10.26760 -10.26112 -10.24433 -10.24250 -10.23851 -10.23691 -10.22791 -10.22578 -10.19166 -10.18729 -10.16988 -10.16786 -7.95981 -5.92341 -5.91990 -5.91389 -1.33013 -1.27045 -1.24215 -1.23897 -1.21297 -1.13444 -1.04713 -1.00392 -0.97480 -0.87555 -0.85013 -0.81765 -0.80453 -0.77689 -0.76506 -0.74404 -0.72212 -0.72172 -0.69780 -0.67380 -0.64975 -0.63690 -0.61265 -0.60915 -0.60779 -0.60085 -0.57841 -0.57479 -0.57217 -0.56378 -0.55177 -0.53850 -0.51911 -0.50649 -0.50421 -0.49638 -0.48861 -0.48566 -0.48244 -0.47728 -0.46865 -0.45832 -0.45220 -0.44997 -0.44669 -0.44614 -0.44009 -0.43527 -0.42907 -0.42385 -0.42242 -0.42054 -0.41632 -0.41541 -0.40747 -0.40051 -0.39470 -0.38736 -0.38154 -0.36952 -0.36407 -0.36040 -0.35008 -0.34713 -0.34230 -0.32902 -0.32279 -0.30968 -0.30712 -0.29382 -0.28983 -0.25183 -0.08572 -0.07607 -0.03706 -0.02040 -0.01048 -0.00818 0.00314 0.01037 0.01189 0.01814 0.02323 0.02727 0.02896 0.03571 0.03618 0.04170 0.04355 0.04495 0.04807 0.05092 0.05843 0.06110 0.06735 0.07115 0.07295 0.07571 0.07749 0.08092 0.08963 0.09198 0.09752 0.09833 0.10101 0.10220 0.10623 0.10895 0.10960 0.11479 0.11801 0.12123 0.12233 0.12519 0.12942 0.13102 0.13438 0.13897 0.14177 0.14545 0.14837 0.15161 0.15337 0.15543 0.15959 0.16228 0.16679 0.16901 0.17114 0.17534 0.17864 0.17924 0.18097 0.18552 0.18591 0.19099 0.19432 0.19527 0.19801 0.20171 0.20391 0.20579 0.20858 0.21023 0.21336 0.21652 0.22093 0.22503 0.22576 0.22983 0.23369 0.23610 0.23813 0.24246 0.24305 0.24595 0.25024 0.25138 0.25501 0.25865 0.26335 0.26433 0.26883 0.26919 0.27308 0.27874 0.28199 0.28632 0.28760 0.29076 0.29313 0.29541 0.29977 0.30510 0.31008 0.31268 0.31325 0.31648 0.31789 0.32558 0.32850 0.33153 0.33289 0.33824 0.34185 0.34462 0.35005 0.35393 0.35759 0.35949 0.36139 0.36418 0.36915 0.37324 0.37712 0.37856 0.38168 0.38605 0.38761 0.39866 0.40050 0.40568 0.40853 0.41234 0.41876 0.42751 0.42865 0.43395 0.43929 0.44658 0.44862 0.44948 0.45870 0.46401 0.47056 0.47263 0.47568 0.48047 0.49027 0.49486 0.49785 0.50435 0.50791 0.51384 0.51944 0.52257 0.52607 0.53103 0.53467 0.54657 0.55709 0.55782 0.56300 0.56611 0.57195 0.57718 0.58989 0.59428 0.59652 0.59954 0.60567 0.60851 0.62517 0.62900 0.63176 0.63642 0.64065 0.64568 0.65272 0.65852 0.66018 0.66674 0.66860 0.67209 0.68089 0.68316 0.68828 0.69087 0.69890 0.70172 0.70554 0.70904 0.71584 0.72097 0.72945 0.73093 0.73527 0.74292 0.74573 0.75133 0.75511 0.75903 0.76278 0.77217 0.78050 0.78124 0.78901 0.79302 0.80902 0.81478 0.82667 0.83253 0.84464 0.84733 0.85820 0.87614 0.88292 0.89121 0.89807 0.90819 0.91549 0.93209 0.93701 0.93951 0.94107 0.95310 0.96772 0.97094 0.97607 0.99060 1.00042 1.01382 1.02311 1.02736 1.03185 1.04500 1.04813 1.05981 1.06661 1.07194 1.08708 1.09587 1.10348 1.10889 1.11745 1.13504 1.13830 1.14271 1.15851 1.16861 1.18051 1.18918 1.19568 1.20153 1.21962 1.22401 1.23630 1.25074 1.26298 1.27053 1.28217 1.29827 1.31965 1.33091 1.33812 1.34910 1.35209 1.36707 1.37678 1.38478 1.38995 1.40165 1.40644 1.42102 1.43464 1.43772 1.44033 1.45280 1.45900 1.46160 1.46413 1.46786 1.47793 1.48349 1.48481 1.48667 1.49693 1.50226 1.50719 1.51943 1.52445 1.52642 1.53501 1.53994 1.54709 1.54927 1.55348 1.55507 1.56031 1.56824 1.56953 1.57235 1.58233 1.58531 1.59183 1.60282 1.60573 1.61050 1.61399 1.61782 1.62289 1.63165 1.64221 1.64273 1.65309 1.65709 1.65989 1.66624 1.67537 1.68012 1.68497 1.69331 1.70059 1.70541 1.71869 1.73095 1.74018 1.74435 1.75298 1.76130 1.77372 1.78372 1.79157 1.79626 1.79834 1.80615 1.82181 1.82505 1.83079 1.84659 1.85210 1.86142 1.86642 1.87313 1.88274 1.89145 1.90209 1.90622 1.92844 1.93402 1.93801 1.95667 1.97181 1.98167 1.98945 2.00710 2.01150 2.02128 2.03026 2.04362 2.05601 2.06059 2.06844 2.07747 2.09067 2.09643 2.09720 2.10801 2.12217 2.13223 2.14405 2.15374 2.16121 2.18082 2.18318 2.19897 2.20064 2.22806 2.23502 2.24001 2.25835 2.26862 2.29591 2.30952 2.32792 2.35260 2.37401 2.37773 2.39799 2.42506 2.43501 2.44348 2.45359 2.46555 2.47556 2.49340 2.49665 2.50394 2.50759 2.51389 2.51982 2.53244 2.53529 2.55680 2.56326 2.57286 2.58251 2.58956 2.59932 2.61115 2.62078 2.62684 2.63287 2.64487 2.64677 2.65673 2.69093 2.70580 2.71184 2.72445 2.74683 2.76549 2.76799 2.77865 2.79357 2.79695 2.81029 2.81887 2.82456 2.83537 2.83931 2.85611 2.86408 2.87603 2.88670 2.90034 2.91871 2.92332 2.93313 2.93603 2.94524 2.96016 2.97851 2.99058 2.99890 3.00953 3.03116 3.04529 3.06227 3.07254 3.08653 3.09038 3.10898 3.12328 3.16390 3.18763 3.19968 3.21270 3.22213 3.23691 3.25949 3.27324 3.28583 3.30667 3.35483 3.39046 3.40000 3.49173 3.54525 3.57439 3.58300 3.60991 3.61488 3.63464 3.69004 3.70656 3.71358 3.74825 3.75840 3.76814 3.77184 3.77948 3.78147 3.78428 3.79053 3.79655 3.79764 3.82011 3.82638 3.83382 3.84560 3.84747 3.85025 3.86897 3.88288 3.89449 3.90896 3.92515 3.94336 3.96885 4.01676 4.02582 4.03896 4.04802 4.08132 4.11023 4.12046 4.12445 4.14539 4.16966 4.19673 4.20317 4.26016 4.30184 4.31151 4.32005 4.42229 4.48545 4.51557 4.69252 4.77198 4.91005 4.91274 4.93793 4.95315 5.09104 5.14404 5.21931 5.25620 5.41595 5.61737 5.86546 6.34787 6.37114 6.37790 6.38912 6.39392 6.40200 6.41082 6.42394 6.45753 6.47247 6.48279 6.57640 6.72316 6.75992 6.77639 8.04029 17.37551 17.48231 17.51014 23.50901 23.60637 23.68385 23.80596 23.82793 23.83829 23.86074 23.87275 23.87768 23.91540 23.92519 23.96694 23.97985 24.00043 24.03242 24.06742 35.61416 35.68215 49.90705 50.01518 66.75740 66.76955 66.77222 66.82638 66.83640 189.23580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.116097 -0.069957 -0.027917 -0.035729 -0.073056 -0.090455 0.067885 -0.122087 0.165951 -0.034556 -0.746097 0.408904 0.613839 0.791254 0.689121 -1.467193 -0.565442 -0.698860 -0.174279 -0.782415 -0.635536 -0.173261 1.130547 -0.977614 0.307080 -0.218218 0.183232 0.184189 0.126839 0.140881 0.150293 0.166604 0.143688 0.143912 0.124643 0.219636 0.201372 0.164652 0.172667 0.196730 0.170017 0.168116 0.176722 -0.00000 1.5635 4.0667 1.0563 4.4831 -139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560 15.7537 -2.7784 -12.9753 6.3394 -5.9004 5.5560 22.9098 -44.6748 16.3497 -20.3062 39.1677 17.4514 3.5946 -24.0105 -0.5312 -16.9511 -6037.6245 -4135.7148 -895.3634 -46.1840 -131.4632 46.7832 -0.0527 -20.7681 7.9328 -1765.0941 -1355.6070 -844.5364 45.2375 -7.6587 1.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction thiazopyr CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7720983 RMSD=6.423e-09 Dipole=0.6082893,-1.5896755,-0.4624716 Quadrupole=12.113984,-2.2461998,-9.8677842,-4.4736555,3.3656769,4.455498 PG=C01 [X(C16H17F5N2O2S1)] 0 3.0538304567 -0.6758160053 -1.3519961989 0 1.5200516621 3.6781760903 0.3784394403 0 2.968319861 2.0737119637 0.4749489441 0 2.0833476973 2.6290745767 -1.4364077303 0 -3.8187750681 1.6340684506 1.0376701013 0 -3.4422921313 2.0049192685 -1.1060993759 0 -3.5812904174 -0.8314634838 -0.395605743 0 -3.0420164685 -1.4720091866 1.6979526933 0 -0.5184057497 2.0560547102 0.0687304446 0 2.8002342304 -0.9796716738 1.264424742 0 -0.1269663892 -2.1914039644 0.7284030153 0 0.0634267678 -3.0196917785 -0.5692660565 0 -0.2737826771 -0.7058786994 0.4932118328 0 0.8645292402 0.1035643221 0.27390572 0 -1.5315633218 -0.0820805795 0.4472095713 0 0.6763765667 1.4780672303 0.0892567383 0 -1.1809187891 -2.9828040669 -1.4637793177 0 0.4333000471 -4.4607225009 -0.1990611337 0 2.220194888 -0.515940965 0.2396859326 0 -1.5973763607 1.297941568 0.2187321627 0 4.5778836615 -1.1422492575 -0.4325789779 0 4.0686343803 -1.6318130643 0.939691248 0 1.8219700583 2.4706755745 -0.1190763215 0 -2.7910464869 -0.8754916151 0.6808164282 0 -2.8854696027 2.0975385406 0.1426080558 0 -4.8689340402 -1.4697439515 -0.2637000106 0 0.7333110931 -2.3482880221 1.3792398343 0 -0.9980873999 -2.5662348789 1.2650771752 0 0.8996411851 -2.5904762062 -1.1300845567 0 -2.0438235525 -3.4138096266 -0.9445557515 0 -1.0162901685 -3.5637237346 -2.3752316707 0 -1.446114619 -1.9659499762 -1.7620175586 0 0.5891868111 -5.065921529 -1.0964148112 0 -0.3646896939 -4.92976619 0.3864774495 0 1.3504660552 -4.496297929 0.396241368 0 5.2049556668 -0.2541962596 -0.3396305513 0 5.1174358168 -1.9140207512 -0.9801923735 0 3.8856525827 -2.7139155824 0.9279967071 0 4.7971333129 -1.4298789889 1.7272148192 0 -2.6915022018 3.1496900869 0.3538804309 0 -4.7435635862 -2.5332665344 -0.0550734065 0 -5.364069477 -1.3164354245 -1.2191647138 0 -5.4318265061 -1.0025698367 0.5453223435 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0538,-.6758,-1.352;1.5201,3.6782,.3784;2.9683,2.0737,.4749;2.0833,2.6291,-1.4364;-3.8188,1.6341,1.0377;-3.4423,2.0049,-1.1061;-3.5813,-.8315,-.3956;-3.042,-1.472,1.698;-.5184,2.0561,.0687;2.8002,-.9797,1.2644;-.127,-2.1914,.7284;.0634,-3.0197,-.5693;-.2738,-.7059,.4932;.8645,.1036,.2739;-1.5316,-.0821,.4472;.6764,1.4781,.0893;-1.1809,-2.9828,-1.4638;.4333,-4.4607,-.1991;2.2202,-.5159,.2397;-1.5974,1.2979,.2187;4.5779,-1.1422,-.4326;4.0686,-1.6318,.9397;1.822,2.4707,-.1191;-2.791,-.8755,.6808;-2.8855,2.0975,.1426;-4.8689,-1.4697,-.2637;.7333,-2.3483,1.3792;-.9981,-2.5662,1.2651;.8996,-2.5905,-1.1301;-2.0438,-3.4138,-.9446;-1.0163,-3.5637,-2.3752;-1.4461,-1.966,-1.762;.5892,-5.0659,-1.0964;-.3647,-4.9298,.3865;1.3505,-4.4963,.3962;5.205,-.2542,-.3396;5.1174,-1.914,-.9802;3.8857,-2.7139,.928;4.7971,-1.4299,1.7272;-2.6915,3.1497,.3539;-4.7436,-2.5333,-.0551;-5.3641,-1.3164,-1.2192;-5.4318,-1.0026,.5453; 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 thiazopyr 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 43 32 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 708 A 682 A 682 1086 708 102 102 2809.2388191729 43 43 43 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 -0.0544491444 0.000000 4.929922 0.000000 3.302264 2.163585 0.000000 3.445470 2.170619 2.178276 0.000000 7.634054 5.754653 6.824559 6.476585 0.000000 7.031815 5.443207 6.603059 5.570581 2.207944 0.000000 6.705501 6.852714 7.217708 6.719131 2.861735 2.927318 0.000000 6.862613 7.005568 7.084633 7.274095 3.269105 4.484636 2.254795 0.000000 4.716191 2.623453 3.510353 3.059888 3.465452 3.151500 4.234930 4.633596 0.000000 2.646186 4.911149 3.158271 4.564151 7.119996 7.314117 6.595568 5.878966 4.653890 0.000000 4.091764 6.106317 5.276007 5.727906 5.325349 5.653841 3.878813 3.155166 4.316167 3.213117 0.000000 3.879296 6.919634 5.955800 6.061401 6.269866 6.150201 4.254699 4.144802 5.148667 3.874819 1.551211 0.000000 3.805089 4.738243 4.270560 4.516792 4.282378 4.466058 3.427153 3.114719 2.805049 3.181087 1.511177 2.568326 0.000000 2.836200 3.635724 2.889262 3.284645 4.985892 4.905943 4.592149 4.446509 2.401421 2.429297 2.540967 3.332781 1.413877 0.000000 4.961401 4.843203 4.989705 4.895504 2.919786 3.227882 2.339507 2.403691 2.396113 4.498664 2.549747 3.493820 1.404725 2.409514 0.000000 3.516918 2.374004 2.399282 2.373191 4.596761 4.320866 4.867931 5.011716 1.327402 3.454312 3.810366 4.586850 2.415699 1.399555 2.727121 0.000000 4.823670 7.420085 6.822258 6.492254 5.876312 5.488090 3.395739 3.967712 5.308258 5.225439 2.557888 1.532942 3.136415 4.090119 3.491279 5.075514 0.000000 4.745730 8.231416 7.041268 7.383692 7.533666 7.592592 5.415449 4.960735 6.591346 4.456667 2.514736 1.533110 3.883048 4.608945 4.842609 5.950751 2.527738 0.000000 1.803874 4.254418 2.705798 3.566390 6.459758 6.342683 5.844688 5.543598 3.760894 1.265536 2.924925 3.402179 2.514016 1.490901 3.782458 2.526276 4.533738 4.352791 0.000000 5.291184 3.925478 4.638216 4.249604 2.391287 2.378804 2.974507 3.456545 1.327183 5.061618 3.820655 4.692672 2.417134 2.736889 1.400355 2.284548 4.618340 6.120491 4.226637 0.000000 1.840007 5.765812 3.709004 4.631767 8.965124 8.641847 8.165175 7.919014 6.037601 2.462984 4.958248 4.891196 4.958445 3.979972 6.262853 4.728650 6.133092 5.314543 2.530395 6.671774 0.000000 2.682459 5.916609 3.893275 5.267103 8.537377 8.592153 7.806723 7.152751 5.949780 1.462730 4.238024 4.499427 4.462430 3.704200 5.831503 4.679958 5.929558 4.745012 2.269781 6.419262 1.543416 0.000000 3.596940 1.340423 1.350764 1.352320 5.818589 5.376207 6.338439 6.519565 2.384227 3.843953 5.123628 5.782671 3.854552 2.583475 4.252462 1.530052 6.369145 7.069588 3.034332 3.630613 4.554840 4.795717 0.000000 6.191509 6.277969 6.473831 6.365873 2.735226 3.451660 1.336080 1.205564 3.759456 5.622621 2.971736 3.782634 2.529937 3.806227 1.506775 4.232281 3.410655 4.901477 5.043452 2.522337 7.457341 6.906103 5.754701 0.000000 6.723141 4.686432 5.863264 5.240703 1.373681 1.370365 3.058250 3.896829 2.368580 6.561625 5.132984 5.948849 3.847464 4.249196 2.583909 3.615707 5.594270 7.358108 5.736507 1.518003 8.156513 7.931139 4.729450 3.022829 0.000000 8.036474 8.229979 8.632742 8.155353 3.525628 3.849445 1.443200 2.680618 5.609711 7.835271 4.898093 5.179179 4.719303 5.969667 3.683619 6.290043 4.163051 6.088006 7.170696 4.312298 9.454001 9.019676 7.766339 2.358572 4.101795 0.000000 3.954949 6.159451 5.036575 5.875765 6.057831 6.524031 4.905774 3.888771 4.762611 2.481625 1.090082 2.167072 2.120564 2.692687 3.336770 4.038353 3.485634 2.653944 2.620477 4.480388 4.417913 3.439611 5.162610 3.883043 5.864316 5.903917 0.000000 5.180810 6.791157 6.155144 6.616986 5.064636 5.700181 3.527072 2.358465 4.798635 4.116361 1.089665 2.167314 2.140401 3.402880 2.669181 4.532412 2.766517 2.789562 3.951262 4.047943 6.000102 5.162431 5.936251 2.532721 5.154894 4.303825 1.748792 0.000000 2.890623 6.477388 5.348852 5.360849 6.693982 6.322232 4.869531 4.978497 5.003825 3.455520 2.160361 1.094531 2.750222 3.038137 3.832840 4.253197 2.143363 2.140584 2.814930 4.813958 4.014143 3.904552 5.242908 4.454403 6.158270 5.939960 2.526466 3.055939 0.000000 5.800749 8.046601 7.566338 7.334297 5.706202 5.598610 3.055104 3.427802 5.768281 5.854017 2.822660 2.176390 3.540213 4.723884 3.646895 5.691987 1.095428 2.790686 5.289794 4.873721 7.019196 6.639883 7.088931 3.105356 5.680251 3.496313 3.774631 2.587359 3.062072 0.000000 5.094399 8.152352 7.468690 6.988555 6.820474 6.205318 4.238324 5.006962 6.148394 5.872843 3.508092 2.173309 4.116620 4.899430 4.511488 5.861611 1.093305 2.764351 5.157675 5.540947 6.397829 6.370043 7.039882 4.440246 6.471726 4.866845 4.316763 3.774542 2.483625 1.767804 0.000000 4.699156 6.725761 6.388280 5.803221 5.140807 4.492522 2.777250 3.842171 4.515396 5.306937 2.827221 2.193569 2.836935 3.710384 2.904643 4.448982 1.092368 3.492696 4.421670 3.820895 6.223700 6.150068 5.750068 2.994224 4.712885 3.769200 3.842340 3.118393 2.508374 1.766861 1.764557 0.000000 5.041113 8.916330 7.687901 7.846087 8.299055 8.139392 5.984534 5.823258 7.301155 5.211500 3.479323 2.177468 4.720339 5.355107 5.631965 6.651106 2.758189 1.093531 5.014746 6.856342 5.634322 5.295789 7.699042 5.669588 8.057517 6.589157 3.679017 3.787416 2.495064 3.112118 2.543527 3.767665 0.000000 5.727535 8.811866 7.756641 8.151802 7.445716 7.732353 5.268231 4.565537 6.994733 5.137196 2.769847 2.178328 4.226214 5.182477 4.986516 6.498653 2.807195 1.095283 5.117131 6.350748 6.280539 5.553098 7.733279 4.734024 7.469727 5.716879 2.975771 2.599887 3.061171 2.624741 3.149237 3.817030 1.768442 0.000000 4.533637 8.176252 6.766733 7.393690 8.044494 8.215436 6.195180 5.489506 6.821530 3.901568 2.757839 2.183813 4.124908 4.627076 5.272002 6.020106 3.486868 1.094004 4.077276 6.503422 4.727876 3.986107 7.001899 5.508480 7.841311 6.948128 2.441539 3.161601 2.482956 3.806668 3.761953 4.345297 1.769757 1.769110 0.000000 2.414537 5.436699 3.329450 4.388691 9.321492 8.970283 8.805367 8.581804 6.185538 2.980267 5.772596 5.842604 5.560056 4.398150 6.784499 4.867516 7.034799 6.362650 3.051707 6.999473 1.091099 2.196752 4.349501 8.084762 8.439087 10.147245 5.228321 6.811634 4.961729 7.930567 7.334885 7.013560 6.710495 7.308155 5.778756 0.000000 2.435130 6.786731 4.757956 5.482111 9.824285 9.415035 8.785301 8.599099 6.973123 3.358681 5.522680 5.189834 5.718021 4.871409 7.042916 5.689727 6.406670 5.388598 3.440456 7.539418 1.089325 2.205806 5.552223 8.147490 9.022183 10.021892 4.997605 6.547232 4.274325 7.316712 6.503095 6.610154 5.518426 6.404390 4.769988 1.781291 0.000000 3.169250 6.837903 4.895726 6.114430 8.847327 8.950068 7.813500 7.080096 6.548793 2.073383 4.051415 4.116395 4.639197 4.182489 6.041849 5.345620 5.609192 4.029930 2.842290 6.830934 2.191001 1.097527 5.677599 6.929590 8.343562 8.922494 3.205396 4.897586 3.628664 6.257395 5.971812 6.018585 4.527346 4.823759 3.144332 3.065560 2.407967 0.000000 3.617908 6.216968 4.145827 5.817924 9.170448 9.365556 8.663859 7.839318 6.569419 2.098682 5.081762 5.496299 5.268883 4.464183 6.596012 5.302801 6.952059 5.651512 3.112657 7.113809 2.189865 1.091642 5.241633 7.680024 8.600933 9.869052 4.180815 5.923636 4.970069 7.607433 7.428274 7.172187 6.237027 6.378966 4.801451 2.412550 2.768942 1.765870 0.000000 7.110089 4.244654 5.762462 5.125950 2.008836 2.001431 4.147654 4.825919 2.449428 6.931081 5.936699 6.819319 4.553042 4.683016 3.434896 3.769212 6.572156 8.245515 6.129817 2.155075 8.478398 8.300927 4.588701 4.039664 1.090542 5.144102 6.558084 6.030732 6.931664 6.721975 7.438032 5.674309 8.964516 8.407897 8.648724 8.626787 9.402150 8.830088 8.884715 0.000000 8.119821 8.831921 8.998796 8.669750 4.406359 4.836641 2.088774 2.663575 6.239323 7.814321 4.695069 4.858823 4.859928 6.205788 4.071553 6.744433 3.857327 5.525915 7.256061 4.965040 9.432222 8.913866 8.255287 2.664972 4.993591 1.091019 5.664594 3.971458 5.744970 2.975757 4.509717 3.756152 5.994744 5.011259 6.418284 10.210199 9.923639 8.686912 9.768260 6.055922 0.000000 8.443286 8.653878 9.153788 8.430793 4.023271 3.838933 2.022807 3.731716 6.042584 8.540344 5.655602 5.725484 5.405186 6.560572 4.357584 6.782934 4.509476 6.673578 7.764670 4.805257 9.974542 9.681737 8.197046 3.228747 4.433182 1.087003 6.707792 5.176413 6.392588 3.936803 5.028914 4.008357 7.036688 6.374013 7.603029 10.658622 10.501246 9.597948 10.580362 5.437220 1.794663 0.000000 8.701319 8.382472 8.946000 8.578691 3.129889 3.966161 2.083052 2.694461 5.807239 8.263441 5.439521 5.958934 5.166832 6.398539 4.008613 6.608457 5.101768 6.849280 7.673568 4.483528 10.058335 9.529440 8.069847 2.647306 4.031970 1.090696 6.365163 4.756168 6.739133 4.417282 5.880995 4.705084 7.447062 6.412798 7.630718 10.699735 10.697891 9.481063 10.305876 4.978684 1.782474 1.793465 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.099,.6062,1.1958;1.5266,-3.7811,-.4113;2.9569,-2.1676,-.5904;2.1588,-2.7042,1.3641;-3.8513,-1.7845,-.8671;-3.3806,-2.1245,1.2631;-3.5719,.7013,.5229;-3.1277,1.3182,-1.5998;-.5093,-2.1698,-.0353;2.7314,.8739,-1.411;-.1796,2.0713,-.7655;.0597,2.9179,.5121;-.3046,.588,-.5052;.8483,-.2103,-.3246;-1.5544,-.0443,-.3973;.679,-1.5835,-.1144;-1.1449,2.8838,1.4596;.4022,4.3566,.108;2.1993,.4194,-.3565;-1.5996,-1.4216,-.1486;4.5787,1.0716,.206;4.0074,1.5394,-1.1493;1.8401,-2.565,.0573;-2.8288,.7369,-.5869;-2.877,-2.2294,-.0071;-4.869,1.3284,.4382;.6508,2.2259,-1.4546;-1.0758,2.4327,-1.2691;.9225,2.5022,1.042;-2.0326,3.3017,.9723;-.946,3.4778,2.3556;-1.3892,1.869,1.7819;.5916,4.9746,.99;-.4238,4.8121,-.4488;1.2927,4.391,-.5265;5.2081,.1869,.0976;5.1351,1.8543,.7201;3.8166,2.6202,-1.1436;4.7031,1.3324,-1.9647;-2.684,-3.2828,-.213;-4.7609,2.39,.2108;-5.3216,1.1841,1.4159;-5.4623,.8466,-.3399; 0.2582707 0.1589070 0.1113566 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= 682 RedAO= T EigKep= 1.36D-06 NBF= 682 NBsUse= 677 1.00D-06 EigRej= 4.58D-07 NBFU= 677 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= 705 705 705 705 705 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77209831956 -1777.77209831975 -0.000000000187 -1777.77209832 2 1.772291894331e+03 -9.805755337518e+03 3.446506974839e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414561759 LenY= 1414059787 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8161 324.89 0.0034 0.000 102 103 0.70253 -1777.63185797 2 Singlet-A 4.0881 303.28 0.0058 0.000 102 104 0.70396 3 Singlet-A 4.5644 271.63 0.0019 0.000 98 103 0.20961 99 103 -0.13118 100 103 -0.38410 101 103 0.51871 4 Singlet-A 4.7254 262.38 0.0056 0.000 98 103 -0.11511 100 103 0.48063 101 103 0.40741 101 104 0.18943 101 105 -0.13212 5 Singlet-A 4.8450 255.90 0.0031 0.000 97 104 -0.10674 98 104 -0.21672 99 103 0.11029 100 103 0.12905 100 104 0.44379 101 103 0.12015 101 104 -0.43209 6 Singlet-A 4.9860 248.66 0.0104 0.000 102 105 -0.43333 102 106 0.51293 7 Singlet-A 5.0499 245.52 0.0017 0.000 97 103 -0.10026 98 103 0.12655 99 103 0.20180 100 104 0.44072 101 103 -0.10150 101 104 0.45042 8 Singlet-A 5.0907 243.55 0.0127 0.000 97 103 0.13911 98 103 0.48325 98 104 0.23124 99 103 0.15494 99 104 -0.29930 100 103 0.11448 101 104 -0.14885 9 Singlet-A 5.2353 236.82 0.0232 0.000 97 103 -0.10503 101 105 0.10688 102 105 0.48156 102 106 0.39555 102 108 -0.11046 10 Singlet-A 5.2630 235.58 0.0190 0.000 97 103 0.36579 98 103 0.19838 98 104 -0.27459 99 103 -0.30007 100 103 0.13393 100 105 0.10317 100 107 0.12006 101 103 -0.11478 101 104 0.16053 102 105 0.13963 102 106 0.12909 PT30759.400S 2024-09-12T15:10:00.000 -88.87338 -24.72410 -24.72005 -24.71959 -24.70479 -24.69886 -19.18985 -19.13508 -14.35508 -14.33198 -10.44341 -10.35511 -10.32917 -10.26956 -10.26760 -10.26112 -10.24433 -10.24250 -10.23851 -10.23691 -10.22791 -10.22578 -10.19166 -10.18729 -10.16988 -10.16786 -7.95981 -5.92341 -5.91990 -5.91389 -1.33013 -1.27045 -1.24215 -1.23897 -1.21297 -1.13444 -1.04713 -1.00392 -0.97480 -0.87555 -0.85013 -0.81765 -0.80453 -0.77689 -0.76506 -0.74404 -0.72212 -0.72172 -0.69780 -0.67380 -0.64975 -0.63690 -0.61265 -0.60915 -0.60779 -0.60085 -0.57841 -0.57479 -0.57217 -0.56378 -0.55177 -0.53850 -0.51911 -0.50649 -0.50421 -0.49638 -0.48861 -0.48566 -0.48244 -0.47728 -0.46865 -0.45832 -0.45220 -0.44997 -0.44669 -0.44614 -0.44009 -0.43527 -0.42907 -0.42385 -0.42242 -0.42054 -0.41632 -0.41541 -0.40747 -0.40051 -0.39470 -0.38736 -0.38154 -0.36952 -0.36407 -0.36040 -0.35008 -0.34713 -0.34230 -0.32902 -0.32279 -0.30968 -0.30712 -0.29382 -0.28983 -0.25183 -0.08572 -0.07607 -0.03706 -0.02040 -0.01048 -0.00818 0.00314 0.01037 0.01189 0.01814 0.02323 0.02727 0.02896 0.03571 0.03618 0.04170 0.04355 0.04495 0.04807 0.05092 0.05843 0.06110 0.06735 0.07115 0.07295 0.07571 0.07749 0.08092 0.08963 0.09198 0.09752 0.09833 0.10101 0.10220 0.10623 0.10895 0.10960 0.11479 0.11801 0.12123 0.12233 0.12519 0.12942 0.13102 0.13438 0.13897 0.14177 0.14545 0.14837 0.15161 0.15337 0.15543 0.15959 0.16228 0.16679 0.16901 0.17114 0.17534 0.17864 0.17924 0.18097 0.18552 0.18591 0.19099 0.19432 0.19527 0.19801 0.20171 0.20391 0.20579 0.20858 0.21023 0.21336 0.21652 0.22093 0.22503 0.22576 0.22983 0.23369 0.23610 0.23813 0.24246 0.24305 0.24595 0.25024 0.25138 0.25501 0.25865 0.26335 0.26433 0.26883 0.26919 0.27308 0.27874 0.28199 0.28632 0.28760 0.29076 0.29313 0.29541 0.29977 0.30510 0.31008 0.31268 0.31325 0.31648 0.31789 0.32558 0.32850 0.33153 0.33289 0.33824 0.34185 0.34462 0.35005 0.35393 0.35759 0.35949 0.36139 0.36418 0.36915 0.37324 0.37712 0.37856 0.38168 0.38605 0.38761 0.39866 0.40050 0.40568 0.40853 0.41234 0.41876 0.42751 0.42865 0.43395 0.43929 0.44658 0.44862 0.44948 0.45870 0.46401 0.47056 0.47263 0.47568 0.48047 0.49027 0.49486 0.49785 0.50435 0.50791 0.51384 0.51944 0.52257 0.52607 0.53103 0.53467 0.54657 0.55709 0.55782 0.56300 0.56611 0.57195 0.57718 0.58989 0.59428 0.59652 0.59954 0.60567 0.60851 0.62517 0.62900 0.63176 0.63642 0.64065 0.64568 0.65272 0.65852 0.66018 0.66674 0.66860 0.67209 0.68089 0.68316 0.68828 0.69087 0.69890 0.70172 0.70554 0.70904 0.71584 0.72097 0.72945 0.73093 0.73527 0.74292 0.74573 0.75133 0.75511 0.75903 0.76278 0.77217 0.78050 0.78124 0.78901 0.79302 0.80902 0.81478 0.82667 0.83253 0.84464 0.84733 0.85820 0.87614 0.88292 0.89121 0.89807 0.90819 0.91549 0.93209 0.93701 0.93951 0.94107 0.95310 0.96772 0.97094 0.97607 0.99060 1.00042 1.01382 1.02311 1.02736 1.03185 1.04500 1.04813 1.05981 1.06661 1.07194 1.08708 1.09587 1.10348 1.10889 1.11745 1.13504 1.13830 1.14271 1.15851 1.16861 1.18051 1.18918 1.19568 1.20153 1.21962 1.22401 1.23630 1.25074 1.26298 1.27053 1.28217 1.29827 1.31965 1.33091 1.33812 1.34910 1.35209 1.36707 1.37678 1.38478 1.38995 1.40165 1.40644 1.42102 1.43464 1.43772 1.44033 1.45280 1.45900 1.46160 1.46413 1.46786 1.47793 1.48349 1.48481 1.48667 1.49693 1.50226 1.50719 1.51943 1.52445 1.52642 1.53501 1.53994 1.54709 1.54927 1.55348 1.55507 1.56031 1.56824 1.56953 1.57235 1.58233 1.58531 1.59183 1.60282 1.60573 1.61050 1.61399 1.61782 1.62289 1.63165 1.64221 1.64273 1.65309 1.65709 1.65989 1.66624 1.67537 1.68012 1.68497 1.69331 1.70059 1.70541 1.71869 1.73095 1.74018 1.74435 1.75298 1.76130 1.77372 1.78372 1.79157 1.79626 1.79834 1.80615 1.82181 1.82505 1.83079 1.84659 1.85210 1.86142 1.86642 1.87313 1.88274 1.89145 1.90209 1.90622 1.92844 1.93402 1.93801 1.95667 1.97181 1.98167 1.98945 2.00710 2.01150 2.02128 2.03026 2.04362 2.05601 2.06059 2.06844 2.07747 2.09067 2.09643 2.09720 2.10801 2.12217 2.13223 2.14405 2.15374 2.16121 2.18082 2.18318 2.19897 2.20064 2.22806 2.23502 2.24001 2.25835 2.26862 2.29591 2.30952 2.32792 2.35260 2.37401 2.37773 2.39799 2.42506 2.43501 2.44348 2.45359 2.46555 2.47556 2.49340 2.49665 2.50394 2.50759 2.51389 2.51982 2.53244 2.53529 2.55680 2.56326 2.57286 2.58251 2.58956 2.59932 2.61115 2.62078 2.62684 2.63287 2.64487 2.64677 2.65673 2.69093 2.70580 2.71184 2.72445 2.74683 2.76549 2.76799 2.77865 2.79357 2.79695 2.81029 2.81887 2.82456 2.83537 2.83931 2.85611 2.86408 2.87603 2.88670 2.90034 2.91871 2.92332 2.93313 2.93603 2.94524 2.96016 2.97851 2.99058 2.99890 3.00953 3.03116 3.04529 3.06227 3.07254 3.08653 3.09038 3.10898 3.12328 3.16390 3.18763 3.19968 3.21270 3.22213 3.23691 3.25949 3.27324 3.28583 3.30667 3.35483 3.39046 3.40000 3.49173 3.54525 3.57439 3.58300 3.60991 3.61488 3.63464 3.69004 3.70656 3.71358 3.74825 3.75840 3.76814 3.77184 3.77948 3.78147 3.78428 3.79053 3.79655 3.79764 3.82011 3.82638 3.83382 3.84560 3.84747 3.85025 3.86897 3.88288 3.89449 3.90896 3.92515 3.94336 3.96885 4.01676 4.02582 4.03896 4.04802 4.08132 4.11023 4.12046 4.12445 4.14539 4.16966 4.19673 4.20317 4.26016 4.30184 4.31151 4.32005 4.42229 4.48545 4.51557 4.69252 4.77198 4.91005 4.91274 4.93793 4.95315 5.09104 5.14404 5.21931 5.25620 5.41595 5.61737 5.86546 6.34787 6.37114 6.37790 6.38912 6.39392 6.40200 6.41082 6.42394 6.45753 6.47247 6.48279 6.57640 6.72316 6.75992 6.77639 8.04029 17.37551 17.48231 17.51014 23.50901 23.60637 23.68385 23.80596 23.82793 23.83829 23.86074 23.87275 23.87768 23.91540 23.92519 23.96694 23.97985 24.00043 24.03242 24.06742 35.61416 35.68215 49.90705 50.01518 66.75740 66.76955 66.77222 66.82638 66.83640 189.23580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.116097 -0.069957 -0.027917 -0.035729 -0.073056 -0.090456 0.067885 -0.122087 0.165951 -0.034556 -0.746097 0.408904 0.613839 0.791254 0.689121 -1.467193 -0.565442 -0.698860 -0.174279 -0.782415 -0.635536 -0.173261 1.130547 -0.977614 0.307080 -0.218218 0.183232 0.184189 0.126839 0.140881 0.150293 0.166604 0.143688 0.143912 0.124643 0.219636 0.201372 0.164652 0.172667 0.196730 0.170017 0.168116 0.176722 -0.00000 1.5635 4.0667 1.0563 4.4831 -139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560 15.7537 -2.7784 -12.9753 6.3394 -5.9004 5.5560 22.9098 -44.6748 16.3497 -20.3062 39.1677 17.4514 3.5945 -24.0105 -0.5312 -16.9511 -6037.6244 -4135.7148 -895.3634 -46.1840 -131.4632 46.7832 -0.0527 -20.7681 7.9328 -1765.0941 -1355.6070 -844.5364 45.2375 -7.6587 1.0047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum thiazopyrCONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.7720983 RMSD=6.775e-10 PG=C01 [X(C16H17F5N2O2S1)] 0 3.0538304567 -0.6758160053 -1.3519961989 0 1.5200516621 3.6781760903 0.3784394403 0 2.968319861 2.0737119637 0.4749489441 0 2.0833476973 2.6290745767 -1.4364077303 0 -3.8187750681 1.6340684506 1.0376701013 0 -3.4422921313 2.0049192685 -1.1060993759 0 -3.5812904174 -0.8314634838 -0.395605743 0 -3.0420164685 -1.4720091866 1.6979526933 0 -0.5184057497 2.0560547102 0.0687304446 0 2.8002342304 -0.9796716738 1.264424742 0 -0.1269663892 -2.1914039644 0.7284030153 0 0.0634267678 -3.0196917785 -0.5692660565 0 -0.2737826771 -0.7058786994 0.4932118328 0 0.8645292402 0.1035643221 0.27390572 0 -1.5315633218 -0.0820805795 0.4472095713 0 0.6763765667 1.4780672303 0.0892567383 0 -1.1809187891 -2.9828040669 -1.4637793177 0 0.4333000471 -4.4607225009 -0.1990611337 0 2.220194888 -0.515940965 0.2396859326 0 -1.5973763607 1.297941568 0.2187321627 0 4.5778836615 -1.1422492575 -0.4325789779 0 4.0686343803 -1.6318130643 0.939691248 0 1.8219700583 2.4706755745 -0.1190763215 0 -2.7910464869 -0.8754916151 0.6808164282 0 -2.8854696027 2.0975385406 0.1426080558 0 -4.8689340402 -1.4697439515 -0.2637000106 0 0.7333110931 -2.3482880221 1.3792398343 0 -0.9980873999 -2.5662348789 1.2650771752 0 0.8996411851 -2.5904762062 -1.1300845567 0 -2.0438235525 -3.4138096266 -0.9445557515 0 -1.0162901685 -3.5637237346 -2.3752316707 0 -1.446114619 -1.9659499762 -1.7620175586 0 0.5891868111 -5.065921529 -1.0964148112 0 -0.3646896939 -4.92976619 0.3864774495 0 1.3504660552 -4.496297929 0.396241368 0 5.2049556668 -0.2541962596 -0.3396305513 0 5.1174358168 -1.9140207512 -0.9801923735 0 3.8856525827 -2.7139155824 0.9279967071 0 4.7971333129 -1.4298789889 1.7272148192 0 -2.6915022018 3.1496900869 0.3538804309 0 -4.7435635862 -2.5332665344 -0.0550734065 0 -5.364069477 -1.3164354245 -1.2191647138 0 -5.4318265061 -1.0025698367 0.5453223435 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H17F5N2O2S)] 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 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0538,-.6758,-1.352;1.5201,3.6782,.3784;2.9683,2.0737,.4749;2.0833,2.6291,-1.4364;-3.8188,1.6341,1.0377;-3.4423,2.0049,-1.1061;-3.5813,-.8315,-.3956;-3.042,-1.472,1.698;-.5184,2.0561,.0687;2.8002,-.9797,1.2644;-.127,-2.1914,.7284;.0634,-3.0197,-.5693;-.2738,-.7059,.4932;.8645,.1036,.2739;-1.5316,-.0821,.4472;.6764,1.4781,.0893;-1.1809,-2.9828,-1.4638;.4333,-4.4607,-.1991;2.2202,-.5159,.2397;-1.5974,1.2979,.2187;4.5779,-1.1422,-.4326;4.0686,-1.6318,.9397;1.822,2.4707,-.1191;-2.791,-.8755,.6808;-2.8855,2.0975,.1426;-4.8689,-1.4697,-.2637;.7333,-2.3483,1.3792;-.9981,-2.5662,1.2651;.8996,-2.5905,-1.1301;-2.0438,-3.4138,-.9446;-1.0163,-3.5637,-2.3752;-1.4461,-1.966,-1.762;.5892,-5.0659,-1.0964;-.3647,-4.9298,.3865;1.3505,-4.4963,.3962;5.205,-.2542,-.3396;5.1174,-1.914,-.9802;3.8857,-2.7139,.928;4.7971,-1.4299,1.7272;-2.6915,3.1497,.3539;-4.7436,-2.5333,-.0551;-5.3641,-1.3164,-1.2192;-5.4318,-1.0026,.5453; 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 thiazopyr 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 43 32 19 19 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 1 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1331 A 1175 A 1175 1709 1331 102 102 2809.2388191729 43 43 43 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 -0.0544491444 0.000000 4.929922 0.000000 3.302264 2.163585 0.000000 3.445470 2.170619 2.178276 0.000000 7.634054 5.754653 6.824559 6.476585 0.000000 7.031815 5.443207 6.603059 5.570581 2.207944 0.000000 6.705501 6.852714 7.217708 6.719131 2.861735 2.927318 0.000000 6.862613 7.005568 7.084633 7.274095 3.269105 4.484636 2.254795 0.000000 4.716191 2.623453 3.510353 3.059888 3.465452 3.151500 4.234930 4.633596 0.000000 2.646186 4.911149 3.158271 4.564151 7.119996 7.314117 6.595568 5.878966 4.653890 0.000000 4.091764 6.106317 5.276007 5.727906 5.325349 5.653841 3.878813 3.155166 4.316167 3.213117 0.000000 3.879296 6.919634 5.955800 6.061401 6.269866 6.150201 4.254699 4.144802 5.148667 3.874819 1.551211 0.000000 3.805089 4.738243 4.270560 4.516792 4.282378 4.466058 3.427153 3.114719 2.805049 3.181087 1.511177 2.568326 0.000000 2.836200 3.635724 2.889262 3.284645 4.985892 4.905943 4.592149 4.446509 2.401421 2.429297 2.540967 3.332781 1.413877 0.000000 4.961401 4.843203 4.989705 4.895504 2.919786 3.227882 2.339507 2.403691 2.396113 4.498664 2.549747 3.493820 1.404725 2.409514 0.000000 3.516918 2.374004 2.399282 2.373191 4.596761 4.320866 4.867931 5.011716 1.327402 3.454312 3.810366 4.586850 2.415699 1.399555 2.727121 0.000000 4.823670 7.420085 6.822258 6.492254 5.876312 5.488090 3.395739 3.967712 5.308258 5.225439 2.557888 1.532942 3.136415 4.090119 3.491279 5.075514 0.000000 4.745730 8.231416 7.041268 7.383692 7.533666 7.592592 5.415449 4.960735 6.591346 4.456667 2.514736 1.533110 3.883048 4.608945 4.842609 5.950751 2.527738 0.000000 1.803874 4.254418 2.705798 3.566390 6.459758 6.342683 5.844688 5.543598 3.760894 1.265536 2.924925 3.402179 2.514016 1.490901 3.782458 2.526276 4.533738 4.352791 0.000000 5.291184 3.925478 4.638216 4.249604 2.391287 2.378804 2.974507 3.456545 1.327183 5.061618 3.820655 4.692672 2.417134 2.736889 1.400355 2.284548 4.618340 6.120491 4.226637 0.000000 1.840007 5.765812 3.709004 4.631767 8.965124 8.641847 8.165175 7.919014 6.037601 2.462984 4.958248 4.891196 4.958445 3.979972 6.262853 4.728650 6.133092 5.314543 2.530395 6.671774 0.000000 2.682459 5.916609 3.893275 5.267103 8.537377 8.592153 7.806723 7.152751 5.949780 1.462730 4.238024 4.499427 4.462430 3.704200 5.831503 4.679958 5.929558 4.745012 2.269781 6.419262 1.543416 0.000000 3.596940 1.340423 1.350764 1.352320 5.818589 5.376207 6.338439 6.519565 2.384227 3.843953 5.123628 5.782671 3.854552 2.583475 4.252462 1.530052 6.369145 7.069588 3.034332 3.630613 4.554840 4.795717 0.000000 6.191509 6.277969 6.473831 6.365873 2.735226 3.451660 1.336080 1.205564 3.759456 5.622621 2.971736 3.782634 2.529937 3.806227 1.506775 4.232281 3.410655 4.901477 5.043452 2.522337 7.457341 6.906103 5.754701 0.000000 6.723141 4.686432 5.863264 5.240703 1.373681 1.370365 3.058250 3.896829 2.368580 6.561625 5.132984 5.948849 3.847464 4.249196 2.583909 3.615707 5.594270 7.358108 5.736507 1.518003 8.156513 7.931139 4.729450 3.022829 0.000000 8.036474 8.229979 8.632742 8.155353 3.525628 3.849445 1.443200 2.680618 5.609711 7.835271 4.898093 5.179179 4.719303 5.969667 3.683619 6.290043 4.163051 6.088006 7.170696 4.312298 9.454001 9.019676 7.766339 2.358572 4.101795 0.000000 3.954949 6.159451 5.036575 5.875765 6.057831 6.524031 4.905774 3.888771 4.762611 2.481625 1.090082 2.167072 2.120564 2.692687 3.336770 4.038353 3.485634 2.653944 2.620477 4.480388 4.417913 3.439611 5.162610 3.883043 5.864316 5.903917 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6.739133 4.417282 5.880995 4.705084 7.447062 6.412798 7.630718 10.699735 10.697891 9.481063 10.305876 4.978684 1.782474 1.793465 0.000000 C16H17F5N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.24041599999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;2;3;4;5;6;9;10;7;8;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0F0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.099,.6062,1.1958;1.5266,-3.7811,-.4113;2.9569,-2.1676,-.5904;2.1588,-2.7042,1.3641;-3.8513,-1.7845,-.8671;-3.3806,-2.1245,1.2631;-3.5719,.7013,.5229;-3.1277,1.3182,-1.5998;-.5093,-2.1698,-.0353;2.7314,.8739,-1.411;-.1796,2.0713,-.7655;.0597,2.9179,.5121;-.3046,.588,-.5052;.8483,-.2103,-.3246;-1.5544,-.0443,-.3973;.679,-1.5835,-.1144;-1.1449,2.8838,1.4596;.4022,4.3566,.108;2.1993,.4194,-.3565;-1.5996,-1.4216,-.1486;4.5787,1.0716,.206;4.0074,1.5394,-1.1493;1.8401,-2.565,.0573;-2.8288,.7369,-.5869;-2.877,-2.2294,-.0071;-4.869,1.3284,.4382;.6508,2.2259,-1.4546;-1.0758,2.4327,-1.2691;.9225,2.5022,1.042;-2.0326,3.3017,.9723;-.946,3.4778,2.3556;-1.3892,1.869,1.7819;.5916,4.9746,.99;-.4238,4.8121,-.4488;1.2927,4.391,-.5265;5.2081,.1869,.0976;5.1351,1.8543,.7201;3.8166,2.6202,-1.1436;4.7031,1.3324,-1.9647;-2.684,-3.2828,-.213;-4.7609,2.39,.2108;-5.3216,1.1841,1.4159;-5.4623,.8466,-.3399; 0.2582707 0.1589070 0.1113566 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= 1175 RedAO= T EigKep= 1.29D-06 NBF= 1175 NBsUse= 1169 1.00D-06 EigRej= 8.59D-07 NBFU= 1169 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= 1320 1320 1320 1320 1320 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1777.77625932159 -1777.82233212711 -0.046072805519 -1777.86830785830 -0.045975731196 -1777.86928341602 -0.000975557713 -1777.86938446584 -0.000101049824 -1777.86939715888 -0.000012693043 -1777.86939989343 -0.000002734549 -1777.86939996168 -0.000000068247 -1777.86939998532 -0.000000023643 -1777.86939998628 -0.000000000957 -1777.86939998667 -0.000000000391 -1777.86939998621 0.000000000455 -1777.86939999 12 1.771820289724e+03 -9.805989774139e+03 3.447115714400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412011855 LenY= 1410238963 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.44255 1.44536 1.45459 1.45921 1.46612 1.46696 1.46864 1.47462 1.48054 1.48295 1.48853 1.49201 1.49570 1.50102 1.50268 1.50892 1.51691 1.52209 1.52384 1.52724 1.53197 1.53519 1.54435 1.54855 1.55061 1.55378 1.56221 1.57053 1.57308 1.57892 1.58176 1.58902 1.59410 1.59670 1.60375 1.60620 1.61362 1.62412 1.62979 1.63444 1.63956 1.64331 1.64899 1.65172 1.65478 1.66263 1.66942 1.67611 1.68152 1.68943 1.69486 1.70307 1.70589 1.70622 1.71569 1.72394 1.73382 1.73947 1.75050 1.75503 1.76379 1.76626 1.77368 1.79209 1.79280 1.80815 1.81250 1.81553 1.83006 1.83468 1.84428 1.84656 1.85421 1.86923 1.87470 1.87715 1.87875 1.88365 1.89103 1.89589 1.90587 1.91221 1.92322 1.92673 1.93351 1.94004 1.94611 1.95275 1.96044 1.96457 1.96693 1.97535 1.98373 1.99914 2.00147 2.00938 2.01219 2.02107 2.02577 2.03424 2.04742 2.05318 2.06625 2.07195 2.07682 2.08967 2.09339 2.10247 2.10844 2.11781 2.12024 2.12504 2.13656 2.13860 2.14418 2.14934 2.15649 2.16735 2.16949 2.17713 2.18998 2.19931 2.20297 2.20452 2.21605 2.22174 2.23100 2.24216 2.25029 2.25604 2.26301 2.27403 2.28103 2.28882 2.29484 2.30734 2.31390 2.33289 2.33921 2.34576 2.36080 2.36765 2.37263 2.38874 2.39934 2.40935 2.42418 2.43503 2.44515 2.46062 2.46584 2.47513 2.48531 2.48774 2.50722 2.51641 2.53305 2.55272 2.56302 2.56986 2.60208 2.61539 2.61658 2.63346 2.64318 2.65914 2.66298 2.69327 2.71418 2.71931 2.72632 2.74565 2.75625 2.76073 2.76912 2.77884 2.78862 2.79373 2.80283 2.81846 2.82629 2.83359 2.84648 2.85193 2.86486 2.87248 2.87712 2.88681 2.89588 2.90458 2.91039 2.91542 2.91787 2.92695 2.93056 2.94259 2.94776 2.95196 2.95943 2.96826 2.97999 2.99043 3.00495 3.01961 3.02586 3.03724 3.04161 3.04855 3.05500 3.06635 3.06915 3.07320 3.08069 3.08298 3.08863 3.09851 3.10859 3.11186 3.11800 3.13032 3.13550 3.13948 3.15302 3.15641 3.15794 3.17327 3.17462 3.17758 3.18736 3.19178 3.19488 3.20900 3.21921 3.22350 3.23187 3.23256 3.24248 3.24329 3.25318 3.25521 3.26477 3.27254 3.27804 3.28271 3.28592 3.29448 3.30762 3.31591 3.32308 3.32690 3.33398 3.34012 3.34665 3.35016 3.36007 3.36770 3.37524 3.38790 3.39439 3.41091 3.41336 3.41983 3.43151 3.44004 3.44622 3.45969 3.46785 3.47156 3.48035 3.49195 3.50045 3.50894 3.52124 3.52958 3.53728 3.54059 3.56077 3.56478 3.57403 3.57813 3.58673 3.59092 3.60134 3.61251 3.61627 3.61751 3.62922 3.64105 3.64977 3.65445 3.67493 3.68116 3.69865 3.70791 3.71155 3.71677 3.72868 3.73599 3.74394 3.76212 3.76792 3.77424 3.79057 3.79615 3.81573 3.83922 3.84048 3.85551 3.86545 3.87665 3.88641 3.89621 3.91308 3.91417 3.92599 3.93770 3.94235 3.95033 3.96019 3.97172 3.99461 3.99929 4.01993 4.03034 4.03998 4.04988 4.07954 4.10661 4.11185 4.11391 4.14614 4.15279 4.16207 4.17216 4.17498 4.18748 4.20336 4.20802 4.21432 4.24902 4.25667 4.27115 4.27892 4.29062 4.29752 4.31085 4.31513 4.32192 4.33153 4.34224 4.35750 4.36006 4.36463 4.36699 4.37452 4.38921 4.39896 4.40817 4.40898 4.42718 4.44387 4.45045 4.45401 4.46042 4.46528 4.46789 4.48395 4.49258 4.49789 4.51524 4.51889 4.53187 4.53677 4.55699 4.55811 4.57063 4.57798 4.58161 4.59885 4.60733 4.61407 4.63181 4.64086 4.65212 4.66077 4.66480 4.67942 4.69183 4.69641 4.71204 4.71509 4.71820 4.72438 4.73171 4.73404 4.73826 4.74348 4.75206 4.75733 4.76378 4.77078 4.77986 4.78790 4.79908 4.80899 4.81396 4.81839 4.82655 4.82900 4.83763 4.84871 4.85719 4.86329 4.88086 4.88937 4.90228 4.90776 4.92136 4.93573 4.94323 4.94630 4.95931 4.98613 4.98897 5.01114 5.03130 5.06228 5.08774 5.10407 5.12008 5.12739 5.14190 5.15258 5.16185 5.17673 5.18902 5.19848 5.21415 5.22796 5.26280 5.28871 5.33571 5.34459 5.36611 5.38818 5.42510 5.43601 5.46370 5.47545 5.48608 5.51460 5.53063 5.54266 5.55234 5.59162 5.60630 5.61829 5.64987 5.66960 5.68029 5.68202 5.70496 5.73889 5.76501 5.77858 5.79735 5.80098 5.80728 5.81952 5.83529 5.85165 5.86090 5.88945 5.89369 5.90213 5.95495 6.04535 6.13548 6.18661 6.19619 6.37107 6.40621 6.44093 6.49944 6.50594 6.53195 6.53731 6.54247 6.54490 6.54891 6.55336 6.57751 6.59644 6.60543 6.61180 6.61968 6.62632 6.62987 6.63410 6.63788 6.64786 6.65838 6.66620 6.68653 6.69637 6.70140 6.72510 6.73238 6.74379 6.75675 6.77316 6.78260 6.80270 6.81929 6.82875 6.85273 6.86554 6.88045 6.88996 6.90744 6.91444 6.94136 6.95480 6.99691 7.05413 7.06797 7.10801 7.12163 7.17474 7.17996 7.19969 7.23042 7.24640 7.26525 7.26554 7.27433 7.28956 7.29365 7.31721 7.31922 7.33655 7.34679 7.35550 7.35771 7.38025 7.39210 7.39719 7.41560 7.42220 7.42628 7.43018 7.45753 7.46705 7.47078 7.49354 7.51066 7.52218 7.52941 7.54772 7.58079 7.59742 7.60690 7.61280 7.62916 7.63496 7.64424 7.66716 7.68698 7.70116 7.72119 7.72604 7.72877 7.74582 7.76704 7.78428 7.80148 7.81060 7.83598 7.86957 7.89241 7.91142 7.92263 7.94106 7.95697 7.96198 7.96640 7.98901 8.00736 8.02599 8.06152 8.11661 8.13170 8.13799 8.14936 8.17826 8.20653 8.22673 8.24565 8.26128 8.28358 8.31619 8.35702 8.36987 8.40433 8.45580 8.50469 8.51589 8.56658 8.61602 8.67307 8.89105 8.91474 8.96181 8.99365 9.01614 9.09868 9.16633 10.38766 10.42654 10.51036 10.53175 10.70325 10.73139 11.13454 11.20586 11.34222 11.51398 14.41143 14.44994 14.45729 14.47508 14.55319 14.69606 14.79303 14.94655 15.08750 15.23527 17.56497 17.93674 17.99167 19.30119 19.32654 19.32965 19.33647 19.35284 19.35880 19.36432 19.37103 19.37391 19.38559 19.38973 19.40849 19.41051 19.41686 19.43526 19.45795 19.46198 19.46451 19.47932 19.48381 19.63515 19.69709 19.80166 19.86162 19.89065 24.22263 24.29547 24.31133 24.33515 24.39186 24.40776 24.40955 24.42945 24.51399 24.52829 24.87361 25.03409 25.11961 25.12957 25.36607 25.56414 36.34948 36.36215 50.25521 50.52694 66.98312 67.02859 67.04248 67.06416 67.06866 189.56705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S F F F F F O O 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 -0.486681 -0.468418 -0.477142 -0.435647 -0.442581 -0.432173 -0.406450 -0.708402 -1.248512 -0.967367 -0.504425 -0.256748 0.684732 0.776806 0.086874 -0.377336 -0.508475 -0.473060 0.625794 0.185746 -0.294308 0.129905 1.811106 0.485950 0.948220 -0.091816 0.212187 0.200616 0.196985 0.160563 0.149244 0.171660 0.148888 0.149431 0.141899 0.180517 0.166767 0.159715 0.151171 0.168242 0.165184 0.159023 0.162316 -0.00000 1.5156 3.8789 1.1242 4.3136 -139.4655 -157.6462 -167.1048 6.1810 -5.8927 5.4434 15.2733 -2.9074 -12.3659 6.1810 -5.8927 5.4434 21.3153 -47.3365 16.2001 -19.5011 34.9170 18.0202 3.2244 -25.0127 -0.5704 -16.6852 -6046.6114 -4122.0220 -890.4081 -43.4178 -129.0204 41.6335 -0.4693 -19.8161 5.8174 -1765.5511 -1346.7154 -840.8145 44.2618 -7.3736 0.5427 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 ALCAMI 2024-09-12T00:00:00.000 0 Single Point thiazopyr CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.8694 RMSD=6.689e-09 Dipole=0.5878127,-1.5156085,-0.4874082 Quadrupole=11.7561582,-2.3380299,-9.4181282,-4.3618363,3.396798,4.3599481 PG=C01 [X(C16H17F5N2O2S1)] 0 3.0538304567 -0.6758160053 -1.3519961989 0 1.5200516621 3.6781760903 0.3784394403 0 2.968319861 2.0737119637 0.4749489441 0 2.0833476973 2.6290745767 -1.4364077303 0 -3.8187750681 1.6340684506 1.0376701013 0 -3.4422921313 2.0049192685 -1.1060993759 0 -3.5812904174 -0.8314634838 -0.395605743 0 -3.0420164685 -1.4720091866 1.6979526933 0 -0.5184057497 2.0560547102 0.0687304446 0 2.8002342304 -0.9796716738 1.264424742 0 -0.1269663892 -2.1914039644 0.7284030153 0 0.0634267678 -3.0196917785 -0.5692660565 0 -0.2737826771 -0.7058786994 0.4932118328 0 0.8645292402 0.1035643221 0.27390572 0 -1.5315633218 -0.0820805795 0.4472095713 0 0.6763765667 1.4780672303 0.0892567383 0 -1.1809187891 -2.9828040669 -1.4637793177 0 0.4333000471 -4.4607225009 -0.1990611337 0 2.220194888 -0.515940965 0.2396859326 0 -1.5973763607 1.297941568 0.2187321627 0 4.5778836615 -1.1422492575 -0.4325789779 0 4.0686343803 -1.6318130643 0.939691248 0 1.8219700583 2.4706755745 -0.1190763215 0 -2.7910464869 -0.8754916151 0.6808164282 0 -2.8854696027 2.0975385406 0.1426080558 0 -4.8689340402 -1.4697439515 -0.2637000106 0 0.7333110931 -2.3482880221 1.3792398343 0 -0.9980873999 -2.5662348789 1.2650771752 0 0.8996411851 -2.5904762062 -1.1300845567 0 -2.0438235525 -3.4138096266 -0.9445557515 0 -1.0162901685 -3.5637237346 -2.3752316707 0 -1.446114619 -1.9659499762 -1.7620175586 0 0.5891868111 -5.065921529 -1.0964148112 0 -0.3646896939 -4.92976619 0.3864774495 0 1.3504660552 -4.496297929 0.396241368 0 5.2049556668 -0.2541962596 -0.3396305513 0 5.1174358168 -1.9140207512 -0.9801923735 0 3.8856525827 -2.7139155824 0.9279967071 0 4.7971333129 -1.4298789889 1.7272148192 0 -2.6915022018 3.1496900869 0.3538804309 0 -4.7435635862 -2.5332665344 -0.0550734065 0 -5.364069477 -1.3164354245 -1.2191647138 0 -5.4318265061 -1.0025698367 0.5453223435