Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF30 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 83 83 576 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C15H14N2O4S)] C1[X(C15H14N2O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 304.2364999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4919,.1383,2.1227;-2.1742,-.8337,-2.099;-1.0181,-1.7713,-.4344;2.7279,.4472,-1.6239;3.8183,-2.0988,2.1115;1.2602,.2798,.1167;1.8105,-1.0138,2.0125;-2.789,.4114,-2.4134;-2.5046,1.2697,-1.2167;-1.7741,.528,-.3141;-1.3567,1.0669,.898;-1.5761,-.821,-.8848;-2.2347,.9566,-3.7146;-2.8677,2.5786,-.9472;-1.7188,2.3777,1.1745;-2.4685,3.1208,.2642;1.0202,-.2359,1.3006;2.4268,-.0369,-.4274;2.9747,-1.317,1.4573;3.3551,-.8498,.2051;1.7511,1.2285,-2.2875;3.4186,-2.6021,3.3762;-3.8657,.2364,-2.5155;-2.3973,.2545,-4.5315;-2.7308,1.8922,-3.9724;-1.1656,1.1523,-3.6332;-3.4465,3.164,-1.6505;-1.4037,2.8281,2.1062;-2.7329,4.1412,.5089;4.3022,-1.107,-.244;1.4615,2.1056,-1.708;.8529,.6471,-2.5029;2.2096,1.5424,-3.222;2.5171,-3.2105,3.3023;3.2357,-1.8005,4.0923;4.2459,-3.2167,3.7217; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478446/Gau-3288066.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478446/" 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 pyriftalid CONF30 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 -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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.7636 1.7614 1.4238 1.3535 1.1905 1.3255 1.4159 1.3232 1.4186 1.3135 1.3256 1.3178 1.3249 1.4999 1.5158 1.0956 1.3779 1.3847 1.3906 1.478 1.3877 1.0894 1.09 1.0899 1.386 1.0827 1.3939 1.0818 1.0821 1.3865 1.3896 1.0793 1.0904 1.0914 1.0873 1.0902 1.0904 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.0442 112.3748 117.8944 118.0848 115.9056 115.827 104.0278 110.2515 107.7748 114.1896 110.6164 109.6839 108.3663 130.2734 121.3577 121.4281 108.0245 130.5468 123.2597 119.1356 117.4827 122.6133 107.2024 130.1838 110.9353 110.2014 111.0501 107.934 108.5522 108.0619 117.6676 121.6539 120.678 120.9137 119.2703 119.8129 121.1436 119.7446 119.1093 119.6156 112.8361 127.5277 118.8903 118.2814 122.8272 119.2226 118.0106 122.7666 115.1402 122.5126 122.3461 112.2157 111.4911 105.7358 108.3455 109.6634 109.3409 111.754 111.8329 105.6394 108.4262 109.5977 109.5459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 30 64.9712 -119.148 5.5561 -175.9714 0.221 123.0655 -117.245 179.2351 -0.5452 -3.0637 177.3111 58.8567 -62.8918 178.375 1.3212 -178.5465 60.342 -61.4263 179.4676 179.1913 0.9665 179.7456 -0.6472 -179.0417 -0.7163 -179.7243 0.1368 0.218 -179.1977 -120.0041 60.5802 115.6971 -63.7186 58.5433 178.0196 -62.2708 175.2206 -65.3031 54.4065 -59.9837 59.4926 179.2023 179.7307 -0.5357 -0.7913 178.9423 179.4603 -0.2968 0.1097 -179.6474 176.7751 0.8307 -2.8915 -178.8359 0.6729 -179.085 -179.6263 0.6159 -176.3413 4.2992 -0.2236 -179.583 0.4957 179.9258 -179.7447 -0.3146 -0.4408 -179.8744 178.9152 -0.5184 179.7812 -0.5927 0.1718 179.7979 179.9602 0.3334 0.0974 -179.5294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 598 A 576 A 918 598 1994.8470242876 36 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= 576 RedAO= T EigKep= 1.17D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.70D-07 NBFU= 574 Berny optimization. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.00573 0.00834 0.00990 0.01383 0.01447 0.01669 0.01885 0.02036 0.02095 0.02205 0.02233 0.02237 0.02259 0.02282 0.02317 0.02365 0.02565 0.02611 0.02696 0.02811 0.03025 0.04562 0.05063 0.05260 0.05629 0.05780 0.05821 0.06712 0.08851 0.10238 0.10300 0.10762 0.10772 0.14661 0.15626 0.15995 0.15995 0.15999 0.15999 0.16000 0.16001 0.16004 0.16010 0.16016 0.16059 0.16169 0.16227 0.20992 0.22092 0.22938 0.23626 0.23765 0.24587 0.24977 0.24989 0.25000 0.25011 0.25078 0.25152 0.25589 0.26064 0.28247 0.28812 0.30528 0.31174 0.31316 0.34159 0.34316 0.34682 0.34769 0.34785 0.34817 0.34834 0.34877 0.35100 0.35154 0.35183 0.35670 0.35746 0.35822 0.36091 0.37740 0.41456 0.42789 0.43204 0.43566 0.44984 0.46657 0.47124 0.47658 0.48053 0.49285 0.50914 0.56765 0.59317 0.59749 0.60930 0.61451 0.62908 0.67305 1.09754 -2.20237649e-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 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 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 3.37513 3.37732 2.73409 2.60225 2.26284 2.53717 2.71408 2.53299 2.71809 2.50220 2.52545 2.51222 2.52374 2.84517 2.87664 2.07023 2.62419 2.62649 2.64821 2.80801 2.63993 2.06229 2.06556 2.06311 2.63261 2.04841 2.64395 2.04709 2.04867 2.62843 2.63475 2.03934 2.06263 2.06369 2.05698 2.06246 2.06266 2.05662 1.79707 1.94904 2.05160 2.05704 2.01707 2.01583 1.81606 1.91567 1.86189 2.00646 1.93223 1.92339 1.89890 2.26099 2.12326 2.11172 1.88754 2.28392 2.16831 2.06349 2.04989 2.12761 1.87197 2.28359 1.92293 1.92010 1.92622 1.89739 1.90134 1.89531 2.05440 2.11926 2.10953 2.11426 2.07928 2.08954 2.11252 2.09186 2.07869 2.09173 1.96308 2.22816 2.07655 2.05936 2.14727 2.08230 2.05488 2.14598 2.01163 2.13655 2.13481 1.94018 1.92637 1.83337 1.90745 1.93062 1.92511 1.93289 1.93423 1.83148 1.90433 1.93067 1.92973 1.04881 -2.15311 0.09198 -3.06998 0.03606 2.19182 -2.00769 3.08760 -0.04902 -0.11773 3.02478 1.05576 -1.06381 -3.13874 0.02591 -3.10806 1.04236 -1.07367 3.12614 -3.13727 0.02809 3.11103 -0.03153 -3.12768 -0.00840 3.14077 -0.00885 -0.00783 -3.14069 -2.10330 1.04702 1.98642 -1.14644 1.00881 3.10044 -1.09162 3.04840 -1.14316 0.94797 -1.03676 1.05486 -3.13719 3.12508 -0.02043 -0.02442 3.11325 3.13687 -0.00397 0.00499 -3.13585 3.10579 0.02410 -0.03088 -3.11257 0.04271 -3.09330 -3.10333 0.04385 -3.09093 0.06667 -0.00554 -3.13113 0.01369 3.13926 -3.12865 -0.00308 -0.01347 -3.13915 3.11202 -0.01366 -3.12570 -0.00453 0.01685 3.13802 3.13828 0.01708 0.00460 -3.11660 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 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0.00028 0.00024 0.00030 -0.00001 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 0.00010 -0.00006 0.00005 -0.00011 -0.00010 -0.00007 -0.00003 -0.00000 -0.00016 -0.00003 0.00005 0.00018 -0.00010 -0.00014 -0.00029 -0.00033 0.00011 0.00006 -0.00001 -0.00006 -0.00000 0.00004 -0.00003 0.00001 0.00002 -0.00002 0.00007 0.00003 0.00007 0.00006 -0.00004 -0.00005 0.00007 0.00008 -0.00002 -0.00001 3.37518 3.37732 2.73408 2.60222 2.26283 2.53721 2.71405 2.53302 2.71808 2.50218 2.52546 2.51223 2.52374 2.84516 2.87668 2.07022 2.62419 2.62648 2.64818 2.80799 2.63992 2.06228 2.06555 2.06310 2.63260 2.04841 2.64395 2.04709 2.04867 2.62840 2.63474 2.03934 2.06263 2.06368 2.05698 2.06245 2.06266 2.05662 1.79711 1.94906 2.05157 2.05703 2.01705 2.01584 1.81605 1.91567 1.86192 2.00641 1.93228 1.92338 1.89890 2.26098 2.12327 2.11170 1.88755 2.28393 2.16828 2.06349 2.04991 2.12763 1.87197 2.28357 1.92293 1.92009 1.92622 1.89740 1.90134 1.89531 2.05439 2.11926 2.10953 2.11425 2.07929 2.08954 2.11252 2.09187 2.07869 2.09176 1.96305 2.22816 2.07655 2.05934 2.14729 2.08231 2.05487 2.14598 2.01163 2.13655 2.13482 1.94019 1.92640 1.83337 1.90744 1.93061 1.92512 1.93291 1.93424 1.83147 1.90433 1.93066 1.92972 1.04883 -2.15322 0.09197 -3.06997 0.03581 2.19149 -2.00802 3.08786 -0.04879 -0.11767 3.02474 1.05617 -1.06340 -3.13836 0.02597 -3.10808 1.04227 -1.07378 3.12605 -3.13731 0.02804 3.11099 -0.03146 -3.12769 -0.00839 3.14072 -0.00882 -0.00765 -3.14045 -2.10308 1.04730 1.98666 -1.14614 1.00880 3.10043 -1.09163 3.04834 -1.14321 0.94791 -1.03680 1.05483 -3.13723 3.12519 -0.02049 -0.02437 3.11314 3.13677 -0.00404 0.00495 -3.13585 3.10563 0.02407 -0.03083 -3.11239 0.04261 -3.09344 -3.10362 0.04352 -3.09082 0.06673 -0.00555 -3.13118 0.01369 3.13930 -3.12868 -0.00307 -0.01345 -3.13918 3.11209 -0.01364 -3.12563 -0.00447 0.01681 3.13797 3.13834 0.01716 0.00458 -3.11660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001183 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.097613e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.786 1.7872 1.4468 1.3771 1.1974 1.3426 1.4362 1.3404 1.4384 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0913 1.093 1.0918 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3943 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.9645 111.6718 117.548 117.8596 115.5696 115.4988 104.0525 109.7599 106.6787 114.9616 110.7084 110.2024 108.7989 129.5453 121.6539 120.9924 108.1483 130.8588 124.2351 118.2292 117.4501 121.9028 107.2562 130.8402 110.1759 110.0136 110.3645 108.7125 108.9385 108.5934 117.7082 121.4248 120.8669 121.138 119.1338 119.7219 121.0384 119.855 119.1003 119.8474 112.4765 127.6642 118.9778 117.9926 123.0296 119.307 117.7358 122.9557 115.2582 122.4151 122.3159 111.1644 110.373 105.0445 109.2891 110.6167 110.3009 110.7464 110.823 104.9359 109.1103 110.6193 110.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 60.0926 -123.3643 5.2699 -175.8968 2.0663 125.5819 -115.0322 176.9062 -2.8085 -6.7455 173.3073 60.4905 -60.9519 -179.8368 1.4848 -178.0789 59.7227 -61.517 179.1149 -179.7522 1.6097 178.249 -1.8067 -179.2028 -0.4811 179.9529 -0.5073 -0.4489 -179.9485 -120.5104 59.9899 113.8135 -65.6861 57.8007 177.642 -62.5451 174.6602 -65.4984 54.3145 -59.4021 60.4392 -179.7479 179.054 -1.1707 -1.3992 178.3761 179.7294 -0.2274 0.2858 -179.671 177.9486 1.3808 -1.769 -178.3369 2.447 -177.2329 -177.8077 2.5124 -177.0974 3.8199 -0.3177 -179.4004 0.7846 179.8663 -179.2584 -0.1767 -0.7717 -179.8602 178.3057 -0.7828 -179.0896 -0.2597 0.9655 179.7954 179.8099 0.9787 0.2633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385567913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 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0.1866879 0.1614632 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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 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= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.07D-07 NBFU= 574 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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 1.61111699e+00 -4.23350374e-02 -1.32512885e+00 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 16 8 8 8 8 7 7 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 -0.003741953 -0.001569484 0.012708589 -0.002010442 -0.012163631 -0.013254227 0.007208871 -0.013199754 0.004534344 0.009561440 0.000664303 -0.009604075 0.012081750 -0.005753900 -0.000359240 -0.006244575 0.007157951 -0.006702546 -0.001755631 -0.005020272 0.010366861 -0.006195810 0.009303384 -0.003157921 -0.002808860 0.002247573 -0.002351628 0.001088069 -0.002594705 0.000048047 -0.001370929 0.000963852 0.000831089 0.000383067 0.007212379 0.007066161 0.001257292 0.001295059 -0.005124259 -0.003061524 0.002609254 -0.004144054 0.000185405 0.004053582 0.003948557 -0.000897610 0.004950639 0.001748848 -0.002787777 0.000262567 0.001760486 0.003308807 -0.004945012 0.006514140 -0.000913364 0.004202754 -0.007130453 0.004884953 -0.001170145 -0.002474272 -0.007470965 0.006954635 -0.008056534 -0.001290285 -0.005671469 0.011454742 -0.000237676 -0.001337350 0.000418395 -0.000366183 -0.001945605 -0.000329115 -0.001321803 0.002042199 0.000248632 0.001416660 -0.000352912 0.001037110 -0.000517893 0.000308519 -0.000883131 0.000293545 0.000441806 0.000976467 -0.000355364 0.001402476 0.000393065 -0.000035252 -0.000026542 -0.000072176 0.000541261 0.000394007 0.002038282 -0.000298363 -0.001874127 0.001010156 0.001438791 -0.000149413 -0.000980747 -0.001446407 -0.000136371 -0.001657185 -0.000241107 0.002084087 -0.000364873 0.001719859 -0.000640333 -0.000457534 0.013254227 0.004660253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1388.96204122547 -1388.96204205395 -0.000000828476 -1388.96204204409 0.000000009851 -1388.96204206621 -0.000000022120 -1388.96204206750 -0.000000001283 -1388.96204206750 -0.000000000006 -1388.96204206769 -0.000000000186 -1388.96204206770 -0.000000000011 -1388.96204206754 0.000000000158 -1388.96204206758 -0.000000000041 -1388.96204206771 -0.000000000125 -1388.96204207 11 1.384511271063e+03 -7.221358271178e+03 2.467240327155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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) PT82103.600S Fri Sep 6 23:25:16 2024 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 S O O O O N N 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 0.005086 -0.013683 -0.222158 -0.154134 -0.156829 0.076672 0.022615 -0.000791 0.059126 0.646858 0.116380 -0.133188 -0.462267 -0.578197 -0.103740 -0.163691 -0.812913 0.303883 0.152498 -0.298506 -0.151689 -0.243550 0.175205 0.170201 0.146708 0.146984 0.121213 0.150727 0.137139 0.133298 0.157575 0.143203 0.155222 0.163415 0.157037 0.154293 -0.00000 -88.86717 -19.17111 -19.16942 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26067 -10.23547 -10.22802 -10.22314 -10.21345 -10.20989 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11179 -1.09542 -1.09054 -1.03607 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74325 -0.73878 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2.13960 2.15978 2.18068 2.18419 2.19963 2.21877 2.24196 2.26353 2.28181 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43867 2.44364 2.45384 2.46235 2.47666 2.49658 2.50587 2.51825 2.52817 2.53218 2.53842 2.54180 2.56588 2.56972 2.60225 2.61330 2.61474 2.62705 2.65173 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73880 2.74192 2.75031 2.75804 2.76083 2.77233 2.77781 2.79061 2.80465 2.80745 2.81667 2.82910 2.83901 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93410 2.93981 2.96092 2.96709 2.98931 2.99590 3.01253 3.05350 3.05543 3.07375 3.09113 3.09580 3.10364 3.12574 3.14386 3.17943 3.18462 3.18977 3.19978 3.21047 3.22860 3.24478 3.30601 3.33306 3.33939 3.35368 3.38155 3.39950 3.40388 3.41435 3.43151 3.47197 3.52254 3.55403 3.57183 3.62832 3.67532 3.69655 3.77174 3.77409 3.78837 3.79229 3.79905 3.80423 3.81220 3.88869 3.90308 3.94291 3.96843 3.98351 3.98796 4.00966 4.07709 4.08158 4.11682 4.13156 4.18696 4.20731 4.29447 4.30473 4.33019 4.41515 4.59656 4.82667 4.88375 5.00800 5.03060 5.08414 5.12077 5.24110 5.27413 5.37518 5.39599 5.40931 5.67866 5.76234 5.83532 5.92458 8.04875 17.39506 17.56870 17.60752 23.53408 23.72260 23.79942 23.88415 23.90175 23.91487 23.91812 23.93213 23.93719 23.94532 23.95438 24.04736 24.07293 24.10486 24.15935 35.63562 35.70288 49.92446 49.94564 49.98130 50.07502 189.23247 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 S O O O O N N 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 -0.055033 -0.024423 -0.211468 -0.165766 -0.166578 0.078466 0.015891 0.035983 0.145979 0.798195 0.018763 -0.184655 -0.506983 -0.642108 -0.129223 -0.166354 -0.721620 0.223886 0.117801 -0.205915 -0.171272 -0.238544 0.177756 0.172168 0.147221 0.153772 0.122791 0.152575 0.139092 0.135824 0.159824 0.156201 0.157080 0.165122 0.159093 0.156460 -0.00000 1.63151867e+00 -2.05717318e-01 -1.24595487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1469 -0.5229 -3.1669 5.2440 -106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700 19.7652 -5.3217 -14.4435 4.6597 -6.3294 -0.2700 8.1307 20.8809 -10.6776 9.6786 -16.0321 16.8628 -1.4155 -8.8458 -13.6775 8.2708 -5585.6603 -2080.0546 -996.7103 213.7389 -116.3051 27.6902 18.3175 -14.4666 -10.6874 -1363.6048 -1175.4874 -492.0302 13.4410 -38.7895 -13.5883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1388.9620421 7.269E-10 5.836E-6 0.2983561,-3.5401567,3.2418006,-9.7311091,7.245775,-6.9913397 C01 [X(C15H14N2O4S1)] -0.8052237 1.8130915 -0.5664717 0.000005165 -0.000006774 -0.000001584 -0.000001597 -0.000001128 0.000011127 0.000000153 0.000015615 -0.000003646 0.000006024 0.000006277 -0.000016597 0.000013083 -0.000001872 0.000002201 -0.000000571 -0.000013190 0.000007387 0.000002700 0.000000695 -0.000010979 -0.000015017 -0.000001786 0.000016250 0.000006162 0.000004162 -0.000006350 0.000015841 -0.000009396 0.000000220 -0.000009080 0.000009578 -0.000010736 -0.000004135 -0.000007823 0.000002297 0.000004312 0.000005763 -0.000004030 -0.000002328 -0.000001031 0.000002240 0.000003216 -0.000002849 0.000005102 -0.000000045 0.000000440 -0.000003456 -0.000004382 0.000009071 0.000000970 -0.000000338 -0.000001358 0.000016749 -0.000014801 -0.000003428 -0.000003460 -0.000002793 0.000002665 -0.000000750 -0.000001340 -0.000005531 0.000004806 -0.000006982 -0.000000654 0.000002672 0.000003544 0.000002417 -0.000007010 0.000000787 0.000002012 0.000000734 0.000001889 -0.000000251 -0.000000442 -0.000002971 0.000000809 -0.000001135 0.000000745 0.000000678 -0.000000253 -0.000000730 -0.000000491 -0.000001944 -0.000000839 0.000000255 -0.000000075 -0.000000998 -0.000000515 -0.000001262 0.000001400 -0.000000535 -0.000001924 0.000002111 0.000002219 0.000003124 0.000000503 -0.000001824 0.000001185 0.000001213 0.000000369 0.000000200 0.000001158 -0.000002508 -0.000000166 -0.000001060 -0.000000080 -0.000001465 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4819,.1643,2.1624;-2.0513,-.7424,-2.2037;-.9408,-1.7335,-.5133;2.7237,.3183,-1.6847;3.8772,-2.09,2.1603;1.2727,.2506,.1089;1.8442,-.9999,2.0535;-2.737,.5046,-2.4648;-2.5155,1.3125,-1.2138;-1.7676,.5574,-.32;-1.3958,1.0756,.9278;-1.5033,-.7666,-.9407;-2.1937,1.1334,-3.7403;-2.9491,2.5953,-.9005;-1.8312,2.3644,1.2455;-2.6031,3.1093,.3472;1.0434,-.2331,1.32;2.4367,-.1047,-.4432;3.0105,-1.3202,1.4873;3.3751,-.8968,.2099;1.692,1.0098,-2.4059;3.4862,-2.5632,3.4612;-3.7982,.2606,-2.5856;-2.311,.4449,-4.5789;-2.7376,2.0547,-3.9642;-1.135,1.3735,-3.6244;-3.5372,3.1795,-1.599;-1.5513,2.7956,2.199;-2.9212,4.1073,.6269;4.3109,-1.1805,-.2468;1.387,1.9182,-1.8834;.8231,.3622,-2.541;2.1354,1.2527,-3.3699;2.5777,-3.1645,3.3969;3.3143,-1.7278,4.1424;4.3234,-3.1689,3.8026; Gaussian 16 GINC-HAMILTON36 ALCAMI Optimization pyriftalid CONF30 gas EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4819,.1643,2.1624;-2.0513,-.7424,-2.2037;-.9408,-1.7335,-.5133;2.7237,.3183,-1.6847;3.8772,-2.09,2.1603;1.2727,.2506,.1089;1.8442,-.9999,2.0535;-2.737,.5046,-2.4648;-2.5155,1.3125,-1.2138;-1.7676,.5574,-.32;-1.3958,1.0756,.9278;-1.5033,-.7666,-.9407;-2.1937,1.1334,-3.7403;-2.9491,2.5953,-.9005;-1.8312,2.3644,1.2455;-2.6031,3.1093,.3472;1.0434,-.2331,1.32;2.4367,-.1047,-.4432;3.0105,-1.3202,1.4873;3.3751,-.8968,.2099;1.692,1.0098,-2.4059;3.4862,-2.5632,3.4612;-3.7982,.2606,-2.5856;-2.311,.4449,-4.5789;-2.7376,2.0547,-3.9642;-1.135,1.3735,-3.6244;-3.5372,3.1795,-1.599;-1.5513,2.7956,2.199;-2.9212,4.1073,.6269;4.3109,-1.1805,-.2468;1.387,1.9182,-1.8834;.8231,.3622,-2.541;2.1354,1.2527,-3.3699;2.5777,-3.1645,3.3969;3.3143,-1.7278,4.1424;4.3234,-3.1689,3.8026; Optimization pyriftalid CONF30 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.786 1.7872 1.4468 1.3771 1.1974 1.3426 1.4362 1.3404 1.4384 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0913 1.093 1.0918 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3943 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.9645 111.6718 117.548 117.8596 115.5696 115.4988 104.0525 109.7599 106.6787 114.9616 110.7084 110.2024 108.7989 129.5453 121.6539 120.9924 108.1483 130.8588 124.2351 118.2292 117.4501 121.9028 107.2562 130.8402 110.1759 110.0136 110.3645 108.7125 108.9385 108.5934 117.7082 121.4248 120.8669 121.138 119.1338 119.7219 121.0384 119.855 119.1003 119.8474 112.4765 127.6642 118.9778 117.9926 123.0296 119.307 117.7358 122.9557 115.2582 122.4151 122.3159 111.1644 110.373 105.0445 109.2891 110.6167 110.3009 110.7464 110.823 104.9359 109.1103 110.6193 110.5655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 10 15 6 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00268 0.00445 0.00483 0.00565 0.00702 0.00939 0.01082 0.01192 0.01297 0.01511 0.01631 0.01744 0.01843 0.01966 0.01985 0.02248 0.02410 0.02434 0.02764 0.02866 0.04099 0.04349 0.04392 0.04476 0.04595 0.05218 0.05278 0.05804 0.07027 0.07676 0.08359 0.08471 0.08490 0.08547 0.09859 0.11071 0.11329 0.11947 0.12290 0.12455 0.12821 0.12891 0.14635 0.15578 0.15851 0.16923 0.17005 0.17523 0.18495 0.18666 0.18710 0.18890 0.19042 0.19259 0.19762 0.20930 0.21338 0.22384 0.22485 0.23355 0.23644 0.23905 0.24970 0.25765 0.26653 0.27668 0.28455 0.30081 0.31131 0.32116 0.32969 0.33266 0.33308 0.33482 0.33557 0.33662 0.33788 0.33926 0.34227 0.34357 0.34469 0.35542 0.35562 0.35652 0.35871 0.35984 0.36156 0.37021 0.39836 0.40916 0.42068 0.42644 0.45348 0.46452 0.49314 0.50114 0.51441 0.52764 0.56485 0.59996 0.66563 0.88874 Angle between quadratic step and forces= 71.59 degrees. 1 2 0.00030993 0.00000007 0.00000005 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 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 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 3.37513 3.37732 2.73409 2.60225 2.26284 2.53717 2.71408 2.53299 2.71809 2.50220 2.52545 2.51222 2.52374 2.84517 2.87664 2.07023 2.62419 2.62649 2.64821 2.80801 2.63993 2.06229 2.06556 2.06311 2.63261 2.04841 2.64395 2.04709 2.04867 2.62843 2.63475 2.03934 2.06263 2.06369 2.05698 2.06246 2.06266 2.05662 1.79707 1.94904 2.05160 2.05704 2.01707 2.01583 1.81606 1.91567 1.86189 2.00646 1.93223 1.92339 1.89890 2.26099 2.12326 2.11172 1.88754 2.28392 2.16831 2.06349 2.04989 2.12761 1.87197 2.28359 1.92293 1.92010 1.92622 1.89739 1.90134 1.89531 2.05440 2.11926 2.10953 2.11426 2.07928 2.08954 2.11252 2.09186 2.07869 2.09173 1.96308 2.22816 2.07655 2.05936 2.14727 2.08230 2.05488 2.14598 2.01163 2.13655 2.13481 1.94018 1.92637 1.83337 1.90745 1.93062 1.92511 1.93289 1.93423 1.83148 1.90433 1.93067 1.92973 1.04881 -2.15311 0.09198 -3.06998 0.03606 2.19182 -2.00769 3.08760 -0.04902 -0.11773 3.02478 1.05576 -1.06381 -3.13874 0.02591 -3.10806 1.04236 -1.07367 3.12614 -3.13727 0.02809 3.11103 -0.03153 -3.12768 -0.00840 3.14077 -0.00885 -0.00783 -3.14069 -2.10330 1.04702 1.98642 -1.14644 1.00881 3.10044 -1.09162 3.04840 -1.14316 0.94797 -1.03676 1.05486 -3.13719 3.12508 -0.02043 -0.02442 3.11325 3.13687 -0.00397 0.00499 -3.13585 3.10579 0.02410 -0.03088 -3.11257 0.04271 -3.09330 -3.10333 0.04385 -3.09093 0.06667 -0.00554 -3.13113 0.01369 3.13926 -3.12865 -0.00308 -0.01347 -3.13915 3.11202 -0.01366 -3.12570 -0.00453 0.01685 3.13802 3.13828 0.01708 0.00460 -3.11660 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00006 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00008 0.00011 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00015 0.00005 0.00006 -0.00040 -0.00051 -0.00054 0.00041 0.00036 0.00002 -0.00003 0.00066 0.00066 0.00063 0.00009 0.00002 -0.00018 -0.00021 -0.00019 -0.00006 -0.00008 -0.00001 0.00004 0.00004 0.00006 -0.00008 -0.00001 0.00028 0.00038 0.00035 0.00044 0.00036 0.00046 0.00000 0.00002 0.00000 -0.00007 -0.00005 -0.00006 -0.00001 0.00001 -0.00000 0.00014 -0.00008 0.00006 -0.00016 -0.00011 -0.00008 -0.00001 0.00003 -0.00025 -0.00007 0.00002 0.00021 -0.00017 -0.00022 -0.00042 -0.00047 0.00021 0.00014 0.00003 -0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00006 0.00008 0.00001 0.00006 0.00004 0.00001 -0.00002 0.00005 0.00007 -0.00002 -0.00000 0.00003 -0.00004 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00006 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00000 -0.00002 0.00003 -0.00008 0.00011 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00015 0.00005 0.00006 -0.00040 -0.00051 -0.00054 0.00041 0.00036 0.00002 -0.00003 0.00066 0.00066 0.00063 0.00009 0.00002 -0.00018 -0.00021 -0.00019 -0.00006 -0.00008 -0.00001 0.00004 0.00004 0.00006 -0.00008 -0.00001 0.00028 0.00038 0.00035 0.00044 0.00036 0.00046 0.00000 0.00002 0.00000 -0.00007 -0.00005 -0.00006 -0.00001 0.00001 -0.00000 0.00014 -0.00008 0.00006 -0.00016 -0.00011 -0.00008 -0.00001 0.00003 -0.00025 -0.00007 0.00002 0.00021 -0.00017 -0.00022 -0.00042 -0.00047 0.00021 0.00014 0.00003 -0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00002 -0.00006 0.00008 0.00001 0.00006 0.00004 0.00001 -0.00002 0.00005 0.00007 -0.00002 -0.00000 3.37516 3.37729 2.73410 2.60222 2.26283 2.53721 2.71406 2.53301 2.71811 2.50218 2.52545 2.51222 2.52372 2.84514 2.87670 2.07021 2.62420 2.62648 2.64819 2.80798 2.63992 2.06228 2.06555 2.06310 2.63260 2.04841 2.64396 2.04709 2.04867 2.62841 2.63475 2.03934 2.06263 2.06368 2.05698 2.06245 2.06266 2.05662 1.79712 1.94905 2.05156 2.05701 2.01707 2.01586 1.81605 1.91566 1.86192 2.00638 1.93234 1.92337 1.89890 2.26098 2.12327 2.11170 1.88755 2.28393 2.16828 2.06348 2.04991 2.12762 1.87198 2.28357 1.92294 1.92010 1.92622 1.89740 1.90133 1.89530 2.05440 2.11926 2.10953 2.11424 2.07929 2.08954 2.11252 2.09186 2.07870 2.09176 1.96307 2.22814 2.07656 2.05935 2.14728 2.08231 2.05487 2.14597 2.01163 2.13654 2.13483 1.94018 1.92640 1.83336 1.90744 1.93061 1.92513 1.93290 1.93423 1.83146 1.90435 1.93067 1.92972 1.04885 -2.15326 0.09202 -3.06992 0.03566 2.19131 -2.00823 3.08801 -0.04866 -0.11771 3.02475 1.05642 -1.06315 -3.13811 0.02601 -3.10804 1.04217 -1.07388 3.12596 -3.13733 0.02802 3.11102 -0.03149 -3.12764 -0.00834 3.14069 -0.00886 -0.00755 -3.14032 -2.10295 1.04747 1.98678 -1.14598 1.00882 3.10045 -1.09161 3.04833 -1.14322 0.94790 -1.03677 1.05487 -3.13720 3.12522 -0.02051 -0.02436 3.11309 3.13676 -0.00405 0.00498 -3.13582 3.10553 0.02403 -0.03085 -3.11236 0.04254 -3.09352 -3.10375 0.04338 -3.09073 0.06681 -0.00552 -3.13116 0.01366 3.13931 -3.12871 -0.00307 -0.01345 -3.13921 3.11210 -0.01366 -3.12565 -0.00450 0.01686 3.13801 3.13833 0.01715 0.00457 -3.11660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001719 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.663141e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 13 13 13 14 14 15 15 16 18 19 20 21 21 21 22 22 22 11 17 8 12 12 18 21 19 22 17 18 17 19 9 13 23 10 14 11 12 15 24 25 26 16 27 16 28 29 20 20 30 31 32 33 34 35 36 1.786 1.7872 1.4468 1.3771 1.1974 1.3426 1.4362 1.3404 1.4384 1.3241 1.3364 1.3294 1.3355 1.5056 1.5223 1.0955 1.3887 1.3899 1.4014 1.4859 1.397 1.0913 1.093 1.0918 1.3931 1.084 1.3991 1.0833 1.0841 1.3909 1.3943 1.0792 1.0915 1.0921 1.0885 1.0914 1.0915 1.0883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 8 18 19 17 17 2 2 2 9 9 13 8 8 10 9 9 11 1 1 10 2 2 3 8 8 8 24 24 25 9 9 16 11 11 16 14 14 15 1 1 6 4 4 6 5 5 7 18 18 19 4 4 4 31 31 32 5 5 5 34 34 35 1 2 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 17 12 21 22 18 19 9 13 23 13 23 23 10 14 14 11 12 12 10 15 15 3 10 10 24 25 26 25 26 26 16 27 27 16 28 28 15 29 29 6 7 7 6 20 20 7 20 20 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.9645 111.6718 117.548 117.8596 115.5696 115.4988 104.0525 109.7599 106.6787 114.9616 110.7084 110.2024 108.7989 129.5453 121.6539 120.9924 108.1483 130.8588 124.2351 118.2292 117.4501 121.9028 107.2562 130.8402 110.1759 110.0136 110.3645 108.7125 108.9385 108.5934 117.7082 121.4248 120.8669 121.138 119.1338 119.7219 121.0384 119.855 119.1003 119.8474 112.4765 127.6642 118.9778 117.9926 123.0296 119.307 117.7358 122.9557 115.2582 122.4151 122.3159 111.1644 110.373 105.0445 109.2891 110.6167 110.3009 110.7464 110.823 104.9359 109.1103 110.6193 110.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 11 11 12 12 12 8 8 21 21 18 18 18 22 22 19 19 19 18 18 17 17 19 19 17 17 2 2 13 13 23 23 2 2 2 9 9 9 23 23 23 8 8 14 14 8 8 10 10 9 9 12 12 9 9 11 11 1 1 10 10 9 9 27 27 11 11 28 28 4 4 6 6 5 5 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 11 11 17 17 8 8 8 12 12 18 18 21 21 21 19 19 22 22 22 17 17 18 18 17 17 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 10 15 6 7 9 13 23 3 10 6 20 31 32 33 7 20 34 35 36 1 7 4 20 1 6 5 20 10 14 10 14 10 14 24 25 26 24 25 26 24 25 26 11 12 11 12 16 27 16 27 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 14 29 14 29 19 30 19 30 18 30 18 60.0926 -123.3643 5.2699 -175.8968 2.0663 125.5819 -115.0322 176.9062 -2.8085 -6.7455 173.3073 60.4905 -60.9519 -179.8368 1.4848 -178.0789 59.7227 -61.517 179.1149 -179.7522 1.6097 178.249 -1.8067 -179.2028 -0.4811 179.9529 -0.5073 -0.4489 -179.9485 -120.5104 59.9899 113.8135 -65.6861 57.8007 177.642 -62.5451 174.6602 -65.4984 54.3145 -59.4021 60.4392 -179.7479 179.054 -1.1707 -1.3992 178.3761 179.7294 -0.2274 0.2858 -179.671 177.9486 1.3808 -1.769 -178.3369 2.447 -177.2329 -177.8077 2.5124 -177.0974 3.8199 -0.3177 -179.4004 0.7846 179.8663 -179.2584 -0.1767 -0.7717 -179.8602 178.3057 -0.7828 -179.0896 -0.2597 0.9655 179.7954 179.8099 0.9787 0.2633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 598 A 576 A 576 918 598 83 83 1980.6835632008 36 36 36 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 -0.0389323093 0.000000 4.727390 0.000000 3.312333 2.252332 0.000000 5.009991 4.918899 4.360139 0.000000 4.907510 7.483884 5.521662 4.681319 0.000000 2.702381 4.169338 3.036977 2.308063 4.058335 0.000000 2.603474 5.776308 3.857875 4.060220 2.309271 2.381546 0.000000 5.158735 1.446818 3.470398 5.519318 8.477722 4.771410 6.608069 0.000000 4.105207 2.327650 3.499761 5.353441 7.989263 4.150606 5.918588 1.505599 0.000000 2.823123 2.306135 2.443163 4.700193 6.710064 3.085723 4.593940 2.354293 1.388660 0.000000 1.786043 3.679843 3.189786 4.936532 6.272552 2.910705 4.009087 3.692532 2.428237 1.401372 0.000000 3.396875 1.377050 1.197442 4.427009 6.349595 3.137259 4.497270 2.336889 2.328480 1.485934 2.626095 0.000000 6.221816 2.428936 4.494653 5.391762 9.058892 5.254680 7.377252 1.522255 2.553137 3.494488 4.736128 3.453179 0.000000 4.623642 3.693861 4.787628 6.162879 8.827189 4.933595 6.680387 2.619780 1.389876 2.426083 2.839856 3.659821 3.282123 0.000000 2.738956 4.647369 4.547425 5.789654 7.298263 3.923564 5.047795 4.248077 2.761000 2.391721 1.396990 3.832778 5.148297 2.430698 0.000000 4.057992 4.652689 5.191945 6.347688 8.503763 4.821892 6.290890 3.835404 2.381833 2.766864 2.435264 4.229763 4.558469 1.393115 1.399117 0.000000 1.787202 4.717347 3.090188 3.486521 3.490659 1.324105 1.329410 5.400054 4.634085 3.349092 2.795761 3.446865 6.160570 5.373130 3.875044 5.041294 0.000000 3.921720 4.863008 3.750440 1.342612 3.576998 1.336411 2.717725 5.588000 5.208313 4.257949 4.238050 4.026106 5.817614 6.042047 5.211839 6.029414 2.250944 0.000000 3.854464 6.291266 4.448202 3.581669 1.340400 2.717975 1.335507 7.209957 6.690603 5.442682 5.046692 5.155220 7.773794 7.519995 6.089138 7.241069 2.253782 2.352341 0.000000 4.451425 5.941021 4.455378 2.343121 2.340965 2.397286 2.398618 6.817343 6.450371 5.370620 5.212286 5.013963 7.123026 7.309177 6.230107 7.197696 2.666455 1.390903 1.394251 0.000000 5.129402 4.138089 4.247298 1.436231 5.935884 2.660233 4.893755 4.458146 4.383590 4.065105 4.544569 3.938639 4.110333 5.130376 5.251796 5.516867 3.980992 2.376765 4.724890 3.648356 0.000000 4.987170 8.128403 6.006976 5.946771 1.438353 4.904524 2.668604 9.124543 8.537965 7.185978 6.594912 6.891970 9.888735 9.329910 7.580577 8.885542 3.997643 4.731767 2.380638 3.655128 7.099870 0.000000 5.792247 2.050186 4.054024 6.584067 9.325249 5.742296 7.412596 1.095520 2.152556 3.056777 4.333507 3.004548 2.160841 3.001854 4.792939 4.259678 6.240032 6.602813 8.089858 7.785264 5.543988 9.879238 0.000000 6.990638 2.668034 4.811605 5.808674 9.494024 5.903890 7.958758 2.157354 3.481091 4.294843 5.617714 3.918766 1.091314 4.308357 6.151270 5.608105 6.819704 6.320348 8.260306 7.554091 4.589654 10.358507 2.493756 0.000000 6.796853 3.375481 5.430222 6.167446 9.921906 5.993975 8.157002 2.156599 2.857408 4.057451 5.166320 4.315673 1.093046 3.118270 5.297058 4.440613 6.888609 6.620736 8.611039 7.968684 4.810583 10.732984 2.498815 1.775134 0.000000 5.947735 2.708304 4.401126 4.445892 8.401280 4.582102 6.837217 2.160057 2.778484 3.461932 4.569357 3.452260 1.091751 3.493317 5.018189 4.576204 5.636817 5.006249 7.111337 6.340154 3.099875 9.330517 3.067550 1.776587 1.774165 0.000000 5.707359 4.237271 5.661874 6.884244 9.842405 5.884753 7.730933 2.923180 2.162811 3.412088 3.923812 4.487928 3.252165 1.083970 3.415520 2.159920 6.414656 6.914412 8.523206 8.226078 5.718705 10.388028 3.092116 4.226241 2.738416 3.624084 0.000000 2.840527 5.670252 5.314316 6.284585 7.303337 4.338258 5.094722 5.329767 3.844076 3.376691 2.144433 4.748600 6.200904 3.406042 1.083275 2.152646 4.083860 5.594365 6.185197 6.469947 5.908812 7.462258 5.862361 7.214080 6.319985 6.008962 4.303044 0.000000 4.884134 5.682274 6.271851 7.180862 9.326062 5.721095 7.129324 4.751002 3.370982 3.850834 3.407083 5.312449 5.333429 2.149355 2.146667 1.084109 5.919201 6.898736 8.085987 8.053472 6.330429 9.673788 5.087814 6.394153 5.032424 5.360684 2.488938 2.463483 0.000000 5.530235 6.670800 5.287478 2.614018 2.609503 3.377146 3.377630 7.578405 7.331406 6.322507 6.247891 5.870076 7.737487 8.209251 7.246968 8.158303 3.745517 2.169903 2.171929 1.079175 4.039532 4.042353 8.561758 8.078279 8.600415 6.898513 9.079106 7.493732 9.001468 0.000000 4.789280 4.359268 4.542071 2.094302 6.214388 2.600631 4.921732 4.398125 4.005511 3.774569 4.044329 4.055928 4.109184 4.497370 4.510607 4.723834 3.873991 2.695941 4.948191 4.032226 1.091496 7.283784 5.488737 4.807410 4.621758 3.112597 5.091077 5.105796 5.445516 4.563954 0.000000 4.885081 3.097798 3.408052 2.085044 6.119071 2.690071 4.899721 3.563789 3.716260 3.418004 4.179121 3.040974 3.336830 4.680584 5.039023 5.256146 3.912809 2.687448 4.882839 3.957903 1.092060 7.188573 4.622621 3.739332 4.191527 2.455801 5.276053 5.833252 6.170959 4.450599 1.780860 0.000000 6.216248 4.782192 5.151783 2.014746 6.692632 3.721685 5.879855 5.011933 5.126709 5.001927 5.565209 4.818649 4.346610 5.809782 6.186457 6.302180 5.039408 3.240217 5.565795 4.355713 1.088507 7.940356 6.066876 4.678121 4.974217 3.282583 6.247191 6.854604 7.049289 4.517431 1.792458 1.789496 0.000000 4.686837 7.659115 5.451413 6.162297 2.090979 4.916990 2.651101 8.721743 8.200213 6.822784 6.313815 6.420231 9.600940 9.065817 7.391651 8.689201 3.906522 4.912115 2.689884 3.991921 7.202944 1.091405 9.390089 10.026997 10.472774 9.147507 10.129033 7.348908 9.528365 4.496277 7.425177 7.125642 8.093046 0.000000 4.681009 8.368668 6.307297 6.204032 2.092000 4.934674 2.656020 9.233505 8.480516 7.138736 6.354380 7.069014 10.033010 9.129642 7.184332 8.533246 3.918811 4.942884 2.703329 4.019804 7.280574 1.091513 9.990346 10.603079 10.800465 9.472991 10.197439 6.921819 9.235148 4.533999 7.301889 7.432453 8.167480 1.778368 0.000000 6.073863 9.088575 6.957043 6.695541 2.014996 5.885851 3.729671 10.130431 9.592634 8.245159 7.680511 7.888026 10.857187 10.403611 8.662326 9.966538 5.053806 5.565619 3.240701 4.355398 7.932977 1.088316 10.887214 11.283845 11.724679 10.275653 11.457244 8.523991 10.747643 4.511263 8.175077 8.059913 8.705365 1.792255 1.791761 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5818,-2.1546,.1199;2.4022,1.0993,1.81;.3164,.3145,2.1369;-1.115,2.6292,-1.2696;-4.8604,.2469,.2174;-.8984,.4179,-.6446;-2.7966,-.7863,.1417;3.5633,.7858,1.0059;3.106,-.351,.1309;1.7857,-.6503,.44;1.0967,-1.6627,-.2414;1.3506,.2533,1.5365;4.0213,2.0291,.2565;3.8056,-1.0566,-.8409;1.798,-2.374,-1.2181;3.135,-2.0798,-1.5072;-1.509,-.6529,-.1612;-1.6714,1.4945,-.8164;-3.5504,.2972,-.0618;-3.0362,1.4984,-.548;.3146,2.6605,-1.4037;-5.3858,-.9777,.7589;4.3443,.452,1.6979;4.2445,2.8323,.9609;4.9232,1.8075,-.3199;3.2431,2.3667,-.4308;4.8378,-.8232,-1.0755;1.289,-3.1559,-1.7685;3.6468,-2.6512,-2.2732;-3.6506,2.3746,-.6873;.6614,1.8999,-2.1055;.791,2.5008,-.4341;.5416,3.6578,-1.7763;-4.8948,-1.2256,1.7016;-5.2491,-1.8024,.0571;-6.4446,-.7826,.918; 0.4714825 0.1866879 0.1614632 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= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.07D-07 NBFU= 574 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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204206769 -1388.96204206773 -0.000000000043 -1388.96204207 2 1.384511271020e+03 -7.221358271143e+03 2.467240327163e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11135 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= 800000000 NMat= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.00% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 3.27D+02 5.88D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 8.57D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 9.61D-01 1.35D-01. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 5.45D-03 8.98D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.77D-05 3.17D-04. 103 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 2.75D-08 1.15D-05. 51 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 3.45D-11 4.30D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 4.54D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 697 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.838 6.732 215.774 -25.014 8.124 161.727 426.814 11.719 345.093 -49.284 15.982 268.304 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT68767S Sat Sep 7 01:49:21 2024 -88.86717 -19.17111 -19.16942 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26067 -10.23547 -10.22802 -10.22314 -10.21345 -10.20989 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11179 -1.09542 -1.09054 -1.03607 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74325 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62774 -0.62140 -0.57663 -0.55981 -0.54751 -0.53589 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42410 -0.42189 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36119 -0.35665 -0.34901 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28031 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 0.03131 0.03323 0.03554 0.03817 0.04244 0.04572 0.05141 0.05452 0.06037 0.06148 0.06408 0.06581 0.07265 0.07861 0.08127 0.08456 0.08887 0.09344 0.09507 0.09855 0.10655 0.10847 0.11102 0.11554 0.11757 0.12293 0.12469 0.13063 0.13576 0.13797 0.13936 0.14238 0.14536 0.14574 0.15066 0.15372 0.15599 0.16079 0.16302 0.16352 0.16585 0.16680 0.17282 0.17477 0.17900 0.18042 0.18756 0.18879 0.19045 0.19362 0.19644 0.19905 0.20283 0.20549 0.20797 0.21437 0.21591 0.21750 0.22208 0.22497 0.23017 0.23151 0.23421 0.23822 0.24516 0.24558 0.25122 0.25353 0.25460 0.25584 0.25874 0.26407 0.26657 0.27040 0.27196 0.27310 0.27935 0.28130 0.28669 0.29165 0.29392 0.29674 0.30352 0.30736 0.30903 0.31029 0.31292 0.31911 0.32140 0.32369 0.33533 0.33863 0.34193 0.34604 0.34734 0.35051 0.35737 0.36053 0.36601 0.36930 0.37087 0.37543 0.38213 0.38656 0.39371 0.39791 0.40327 0.40906 0.40974 0.42077 0.42442 0.43087 0.43623 0.44249 0.44676 0.45039 0.45488 0.46193 0.47027 0.47790 0.48128 0.49087 0.49697 0.50287 0.50439 0.52115 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57642 0.58476 0.58734 0.59574 0.60361 0.60879 0.61333 0.61946 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66445 0.67223 0.67884 0.68394 0.69357 0.70091 0.70709 0.71655 0.71865 0.72316 0.72578 0.72818 0.74024 0.74475 0.74895 0.75443 0.75603 0.76566 0.77784 0.78131 0.78821 0.79139 0.79987 0.81819 0.82615 0.83544 0.83834 0.84944 0.85867 0.86934 0.88869 0.89460 0.90726 0.91905 0.92656 0.92858 0.93869 0.94922 0.95382 0.95732 0.96478 0.97621 0.97948 0.98625 0.99493 0.99560 1.00540 1.01365 1.01895 1.02253 1.02958 1.03581 1.04404 1.05023 1.05488 1.06273 1.07864 1.08451 1.08515 1.09598 1.10273 1.11173 1.13696 1.14151 1.14696 1.15500 1.16408 1.16825 1.17814 1.19731 1.21028 1.22037 1.23059 1.23520 1.26082 1.26655 1.28754 1.29314 1.29487 1.30361 1.31719 1.33316 1.33668 1.34726 1.34969 1.36504 1.39004 1.39093 1.39474 1.40313 1.40862 1.43469 1.44389 1.44815 1.47030 1.47456 1.49044 1.49889 1.51501 1.51921 1.52304 1.53585 1.54172 1.54845 1.55705 1.56110 1.56359 1.57655 1.58151 1.59316 1.59892 1.61154 1.61873 1.63076 1.63518 1.64428 1.65321 1.66290 1.66745 1.67995 1.68892 1.69964 1.70182 1.71081 1.72242 1.73125 1.73948 1.74364 1.75249 1.75747 1.76735 1.79331 1.79968 1.80829 1.81594 1.83332 1.84713 1.85316 1.87787 1.88579 1.89067 1.89680 1.90897 1.92271 1.92699 1.93737 1.94600 1.95723 1.96248 1.97401 1.97844 1.99490 2.00151 2.01148 2.01543 2.02485 2.03329 2.03814 2.05598 2.07461 2.10200 2.10637 2.10745 2.12135 2.12648 2.13960 2.15978 2.18068 2.18419 2.19963 2.21877 2.24196 2.26353 2.28181 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43867 2.44364 2.45384 2.46235 2.47666 2.49658 2.50587 2.51825 2.52817 2.53218 2.53842 2.54180 2.56588 2.56972 2.60225 2.61330 2.61474 2.62705 2.65173 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73880 2.74192 2.75031 2.75804 2.76083 2.77233 2.77781 2.79061 2.80465 2.80745 2.81667 2.82910 2.83901 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93410 2.93981 2.96092 2.96709 2.98931 2.99590 3.01253 3.05350 3.05543 3.07375 3.09113 3.09580 3.10364 3.12574 3.14386 3.17943 3.18462 3.18977 3.19978 3.21047 3.22860 3.24478 3.30601 3.33306 3.33939 3.35368 3.38155 3.39950 3.40388 3.41435 3.43151 3.47197 3.52254 3.55403 3.57183 3.62832 3.67532 3.69655 3.77174 3.77409 3.78837 3.79229 3.79905 3.80423 3.81220 3.88869 3.90308 3.94291 3.96843 3.98351 3.98796 4.00966 4.07709 4.08158 4.11682 4.13156 4.18696 4.20731 4.29447 4.30473 4.33019 4.41515 4.59656 4.82667 4.88375 5.00800 5.03060 5.08414 5.12077 5.24110 5.27413 5.37518 5.39599 5.40931 5.67866 5.76234 5.83532 5.92458 8.04875 17.39506 17.56870 17.60752 23.53408 23.72260 23.79942 23.88415 23.90175 23.91487 23.91812 23.93213 23.93719 23.94532 23.95438 24.04736 24.07293 24.10486 24.15935 35.63562 35.70288 49.92446 49.94564 49.98130 50.07502 189.23247 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 S O O O O N N 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 -0.055033 -0.024423 -0.211468 -0.165766 -0.166578 0.078466 0.015891 0.035983 0.145979 0.798195 0.018763 -0.184655 -0.506983 -0.642108 -0.129223 -0.166354 -0.721620 0.223886 0.117801 -0.205915 -0.171272 -0.238544 0.177756 0.172168 0.147221 0.153772 0.122791 0.152575 0.139092 0.135824 0.159824 0.156201 0.157080 0.165122 0.159093 0.156460 -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 S O O O O N N C C C C C C C C C C C C C C C -0.055033 -0.024423 -0.211468 -0.165766 -0.166578 0.078466 0.015891 0.213739 0.145979 0.798195 0.018763 -0.184655 -0.033821 -0.519317 0.023352 -0.027263 -0.721620 0.223886 0.117801 -0.070091 0.301833 0.242131 0.00000 1.63151865e+00 -2.05717339e-01 -1.24595484e+00 2.98838419e+02 6.73202767e+00 2.15774472e+02 -2.50140710e+01 8.12350599e+00 1.61726799e+02 -0.0012 0.0011 0.0019 2.0379 2.5588 4.1646 19.1639 36.8542 51.3061 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1595 36.8507 51.3058 74.3361 82.7435 120.9068 131.5663 140.8638 151.4244 154.5119 181.6642 185.1201 188.3328 202.7225 234.6538 242.5404 243.4002 255.2053 288.7030 323.3541 347.8497 382.9278 410.2698 435.1317 452.8715 504.4211 509.0232 538.1175 578.2317 600.4418 624.9202 631.2193 649.7134 675.5046 694.4151 705.3506 707.0724 771.2925 795.7528 797.2498 817.6754 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] 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 0 304.2364999999998 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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 pyriftalid CONF30 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 598 A 576 A 576 918 598 83 83 1980.6835632008 36 36 36 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 -0.0389323093 0.000000 4.727390 0.000000 3.312333 2.252332 0.000000 5.009991 4.918899 4.360139 0.000000 4.907510 7.483884 5.521662 4.681319 0.000000 2.702381 4.169338 3.036977 2.308063 4.058335 0.000000 2.603474 5.776308 3.857875 4.060220 2.309271 2.381546 0.000000 5.158735 1.446818 3.470398 5.519318 8.477722 4.771410 6.608069 0.000000 4.105207 2.327650 3.499761 5.353441 7.989263 4.150606 5.918588 1.505599 0.000000 2.823123 2.306135 2.443163 4.700193 6.710064 3.085723 4.593940 2.354293 1.388660 0.000000 1.786043 3.679843 3.189786 4.936532 6.272552 2.910705 4.009087 3.692532 2.428237 1.401372 0.000000 3.396875 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5.039023 5.256146 3.912809 2.687448 4.882839 3.957903 1.092060 7.188573 4.622621 3.739332 4.191527 2.455801 5.276053 5.833252 6.170959 4.450599 1.780860 0.000000 6.216248 4.782192 5.151783 2.014746 6.692632 3.721685 5.879855 5.011933 5.126709 5.001927 5.565209 4.818649 4.346610 5.809782 6.186457 6.302180 5.039408 3.240217 5.565795 4.355713 1.088507 7.940356 6.066876 4.678121 4.974217 3.282583 6.247191 6.854604 7.049289 4.517431 1.792458 1.789496 0.000000 4.686837 7.659115 5.451413 6.162297 2.090979 4.916990 2.651101 8.721743 8.200213 6.822784 6.313815 6.420231 9.600940 9.065817 7.391651 8.689201 3.906522 4.912115 2.689884 3.991921 7.202944 1.091405 9.390089 10.026997 10.472774 9.147507 10.129033 7.348908 9.528365 4.496277 7.425177 7.125642 8.093046 0.000000 4.681009 8.368668 6.307297 6.204032 2.092000 4.934674 2.656020 9.233505 8.480516 7.138736 6.354380 7.069014 10.033010 9.129642 7.184332 8.533246 3.918811 4.942884 2.703329 4.019804 7.280574 1.091513 9.990346 10.603079 10.800465 9.472991 10.197439 6.921819 9.235148 4.533999 7.301889 7.432453 8.167480 1.778368 0.000000 6.073863 9.088575 6.957043 6.695541 2.014996 5.885851 3.729671 10.130431 9.592634 8.245159 7.680511 7.888026 10.857187 10.403611 8.662326 9.966538 5.053806 5.565619 3.240701 4.355398 7.932977 1.088316 10.887214 11.283845 11.724679 10.275653 11.457244 8.523991 10.747643 4.511263 8.175077 8.059913 8.705365 1.792255 1.791761 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5818,-2.1546,.1199;2.4022,1.0993,1.81;.3164,.3145,2.1369;-1.115,2.6292,-1.2696;-4.8604,.2469,.2174;-.8984,.4179,-.6446;-2.7966,-.7863,.1417;3.5633,.7858,1.0059;3.106,-.351,.1309;1.7857,-.6503,.44;1.0967,-1.6627,-.2414;1.3506,.2533,1.5365;4.0213,2.0291,.2565;3.8056,-1.0566,-.8409;1.798,-2.374,-1.2181;3.135,-2.0798,-1.5072;-1.509,-.6529,-.1612;-1.6714,1.4945,-.8164;-3.5504,.2972,-.0618;-3.0362,1.4984,-.548;.3146,2.6605,-1.4037;-5.3858,-.9777,.7589;4.3443,.452,1.6979;4.2445,2.8323,.9609;4.9232,1.8075,-.3199;3.2431,2.3667,-.4308;4.8378,-.8232,-1.0755;1.289,-3.1559,-1.7685;3.6468,-2.6512,-2.2732;-3.6506,2.3746,-.6873;.6614,1.8999,-2.1055;.791,2.5008,-.4341;.5416,3.6578,-1.7763;-4.8948,-1.2256,1.7016;-5.2491,-1.8024,.0571;-6.4446,-.7826,.918; 0.4714825 0.1866879 0.1614632 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= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.07D-07 NBFU= 574 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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204206776 -1388.96204206760 0.000000000160 -1388.96204207 2 1.384511271034e+03 -7.221358271250e+03 2.467240327257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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. PT809.400S Sat Sep 7 01:51:03 2024 -88.86717 -19.17111 -19.16942 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26067 -10.23547 -10.22802 -10.22314 -10.21345 -10.20989 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11179 -1.09542 -1.09054 -1.03607 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74325 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62774 -0.62140 -0.57663 -0.55981 -0.54751 -0.53589 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42410 -0.42189 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36119 -0.35665 -0.34901 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28031 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 0.03131 0.03323 0.03554 0.03817 0.04244 0.04572 0.05141 0.05452 0.06037 0.06148 0.06408 0.06581 0.07265 0.07861 0.08127 0.08456 0.08887 0.09344 0.09507 0.09855 0.10655 0.10847 0.11102 0.11554 0.11757 0.12293 0.12469 0.13063 0.13576 0.13797 0.13936 0.14238 0.14536 0.14574 0.15066 0.15372 0.15599 0.16079 0.16302 0.16352 0.16585 0.16680 0.17282 0.17477 0.17900 0.18042 0.18756 0.18879 0.19045 0.19362 0.19644 0.19905 0.20283 0.20549 0.20797 0.21437 0.21591 0.21750 0.22208 0.22497 0.23017 0.23151 0.23421 0.23822 0.24516 0.24558 0.25122 0.25353 0.25460 0.25584 0.25874 0.26407 0.26657 0.27040 0.27196 0.27310 0.27935 0.28130 0.28669 0.29165 0.29392 0.29674 0.30352 0.30736 0.30903 0.31029 0.31292 0.31911 0.32140 0.32369 0.33533 0.33863 0.34193 0.34604 0.34734 0.35051 0.35737 0.36053 0.36601 0.36930 0.37087 0.37543 0.38213 0.38656 0.39371 0.39791 0.40327 0.40906 0.40974 0.42077 0.42442 0.43087 0.43623 0.44249 0.44676 0.45039 0.45488 0.46193 0.47027 0.47790 0.48128 0.49087 0.49697 0.50287 0.50439 0.52115 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57642 0.58476 0.58734 0.59574 0.60361 0.60879 0.61333 0.61946 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66445 0.67223 0.67884 0.68394 0.69357 0.70091 0.70709 0.71655 0.71865 0.72316 0.72578 0.72818 0.74024 0.74475 0.74895 0.75443 0.75603 0.76566 0.77784 0.78131 0.78821 0.79139 0.79987 0.81819 0.82615 0.83544 0.83834 0.84944 0.85867 0.86934 0.88869 0.89460 0.90726 0.91905 0.92656 0.92858 0.93869 0.94922 0.95382 0.95732 0.96478 0.97621 0.97948 0.98625 0.99493 0.99560 1.00540 1.01365 1.01895 1.02253 1.02958 1.03581 1.04404 1.05023 1.05488 1.06273 1.07864 1.08451 1.08515 1.09598 1.10273 1.11173 1.13696 1.14151 1.14696 1.15500 1.16408 1.16825 1.17814 1.19731 1.21028 1.22037 1.23059 1.23520 1.26082 1.26655 1.28754 1.29314 1.29487 1.30361 1.31719 1.33316 1.33668 1.34726 1.34969 1.36504 1.39004 1.39093 1.39474 1.40313 1.40862 1.43469 1.44389 1.44815 1.47030 1.47456 1.49044 1.49889 1.51501 1.51921 1.52304 1.53585 1.54172 1.54845 1.55705 1.56110 1.56359 1.57655 1.58151 1.59316 1.59892 1.61154 1.61873 1.63076 1.63518 1.64428 1.65321 1.66290 1.66745 1.67995 1.68892 1.69964 1.70182 1.71081 1.72242 1.73125 1.73948 1.74364 1.75249 1.75747 1.76735 1.79331 1.79968 1.80829 1.81594 1.83332 1.84713 1.85316 1.87787 1.88579 1.89067 1.89680 1.90897 1.92271 1.92699 1.93737 1.94600 1.95723 1.96248 1.97401 1.97844 1.99490 2.00151 2.01148 2.01543 2.02485 2.03329 2.03814 2.05598 2.07461 2.10200 2.10637 2.10745 2.12135 2.12648 2.13960 2.15978 2.18068 2.18419 2.19963 2.21877 2.24196 2.26353 2.28181 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43867 2.44364 2.45384 2.46235 2.47666 2.49658 2.50587 2.51825 2.52817 2.53218 2.53842 2.54180 2.56588 2.56972 2.60225 2.61330 2.61474 2.62705 2.65173 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73880 2.74192 2.75031 2.75804 2.76083 2.77233 2.77781 2.79061 2.80465 2.80745 2.81667 2.82910 2.83901 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93410 2.93981 2.96092 2.96709 2.98931 2.99590 3.01253 3.05350 3.05543 3.07375 3.09113 3.09580 3.10364 3.12574 3.14386 3.17943 3.18462 3.18977 3.19978 3.21047 3.22860 3.24478 3.30601 3.33306 3.33939 3.35368 3.38155 3.39950 3.40388 3.41435 3.43151 3.47197 3.52254 3.55403 3.57183 3.62832 3.67532 3.69655 3.77174 3.77409 3.78837 3.79229 3.79905 3.80423 3.81220 3.88869 3.90308 3.94291 3.96843 3.98351 3.98796 4.00966 4.07709 4.08158 4.11682 4.13156 4.18696 4.20731 4.29447 4.30473 4.33019 4.41515 4.59656 4.82667 4.88375 5.00800 5.03060 5.08414 5.12077 5.24110 5.27413 5.37518 5.39599 5.40931 5.67866 5.76234 5.83532 5.92458 8.04875 17.39506 17.56870 17.60752 23.53408 23.72260 23.79942 23.88415 23.90175 23.91487 23.91812 23.93213 23.93719 23.94532 23.95438 24.04736 24.07293 24.10486 24.15935 35.63562 35.70288 49.92446 49.94564 49.98130 50.07502 189.23247 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 S O O O O N N 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 -0.055033 -0.024423 -0.211468 -0.165766 -0.166578 0.078466 0.015891 0.035983 0.145979 0.798195 0.018763 -0.184655 -0.506983 -0.642108 -0.129223 -0.166354 -0.721620 0.223886 0.117801 -0.205915 -0.171272 -0.238544 0.177756 0.172168 0.147221 0.153772 0.122791 0.152575 0.139092 0.135824 0.159824 0.156201 0.157080 0.165122 0.159093 0.156460 -0.00000 4.1469 -0.5229 -3.1669 5.2440 -106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700 19.7652 -5.3217 -14.4435 4.6597 -6.3294 -0.2700 8.1307 20.8809 -10.6776 9.6786 -16.0321 16.8628 -1.4155 -8.8458 -13.6775 8.2708 -5585.6603 -2080.0546 -996.7103 213.7389 -116.3051 27.6902 18.3175 -14.4666 -10.6874 -1363.6048 -1175.4874 -492.0302 13.4410 -38.7895 -13.5883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriftalid CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9620421 RMSD=2.163e-10 Dipole=-0.8052237,1.8130915,-0.5664717 Quadrupole=0.298356,-3.5401566,3.2418006,-9.731109,7.2457748,-6.9913397 PG=C01 [X(C15H14N2O4S1)] 0 -0.4819305513 0.1642779742 2.1623937724 0 -2.0513321412 -0.7423780268 -2.2037457386 0 -0.9408350356 -1.7334772085 -0.5133268159 0 2.7237220461 0.3182860398 -1.6846935169 0 3.877164335 -2.0900386028 2.160341313 0 1.2726786143 0.2505581774 0.1089172018 0 1.8441994289 -0.9999121242 2.0535119308 0 -2.7370027682 0.5046038803 -2.4648492935 0 -2.5154690518 1.3125247808 -1.2138435601 0 -1.7676406045 0.5573907506 -0.3200312183 0 -1.3958341395 1.0755933222 0.9277946055 0 -1.5033182982 -0.7665963949 -0.9406694564 0 -2.1937213216 1.1333913786 -3.7402828958 0 -2.9491368103 2.5952899895 -0.9004710131 0 -1.8312012962 2.3644284022 1.2455055049 0 -2.6030509171 3.1093293665 0.3472295549 0 1.0433725872 -0.2331169662 1.3200042431 0 2.436718886 -0.1046702711 -0.4431846183 0 3.0105374631 -1.3202315976 1.4872691871 0 3.3751171992 -0.8968487845 0.2098639398 0 1.6920360371 1.009789518 -2.4059477992 0 3.4862079172 -2.5631578218 3.461176363 0 -3.798163078 0.2606324164 -2.5855996997 0 -2.3109911496 0.4449374636 -4.5788806394 0 -2.7375961248 2.0546933072 -3.964229572 0 -1.1350372207 1.3735444033 -3.6243737533 0 -3.5371933863 3.1794757491 -1.5989746858 0 -1.5512754357 2.7955803432 2.1990434027 0 -2.9211831309 4.1072588834 0.6269104211 0 4.3108859626 -1.1804920834 -0.2467555432 0 1.3869677941 1.9181982488 -1.8833671789 0 0.8231263824 0.3622102201 -2.5409733799 0 2.1354369504 1.2527104606 -3.3699152996 0 2.5777108273 -3.1645445986 3.3968890222 0 3.3143260779 -1.7277984459 4.142375522 0 4.3234257742 -3.1688781241 3.8026465462 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4819,.1643,2.1624;-2.0513,-.7424,-2.2037;-.9408,-1.7335,-.5133;2.7237,.3183,-1.6847;3.8772,-2.09,2.1603;1.2727,.2506,.1089;1.8442,-.9999,2.0535;-2.737,.5046,-2.4648;-2.5155,1.3125,-1.2138;-1.7676,.5574,-.32;-1.3958,1.0756,.9278;-1.5033,-.7666,-.9407;-2.1937,1.1334,-3.7403;-2.9491,2.5953,-.9005;-1.8312,2.3644,1.2455;-2.6031,3.1093,.3472;1.0434,-.2331,1.32;2.4367,-.1047,-.4432;3.0105,-1.3202,1.4873;3.3751,-.8968,.2099;1.692,1.0098,-2.4059;3.4862,-2.5632,3.4612;-3.7982,.2606,-2.5856;-2.311,.4449,-4.5789;-2.7376,2.0547,-3.9642;-1.135,1.3735,-3.6244;-3.5372,3.1795,-1.599;-1.5513,2.7956,2.199;-2.9212,4.1073,.6269;4.3109,-1.1805,-.2468;1.387,1.9182,-1.8834;.8231,.3622,-2.541;2.1354,1.2527,-3.3699;2.5777,-3.1645,3.3969;3.3143,-1.7278,4.1424;4.3234,-3.1689,3.8026; 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 pyriftalid CONF30 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 598 A 576 A 576 918 598 83 83 1980.6835632008 36 36 36 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 -0.0389323093 0.000000 4.727390 0.000000 3.312333 2.252332 0.000000 5.009991 4.918899 4.360139 0.000000 4.907510 7.483884 5.521662 4.681319 0.000000 2.702381 4.169338 3.036977 2.308063 4.058335 0.000000 2.603474 5.776308 3.857875 4.060220 2.309271 2.381546 0.000000 5.158735 1.446818 3.470398 5.519318 8.477722 4.771410 6.608069 0.000000 4.105207 2.327650 3.499761 5.353441 7.989263 4.150606 5.918588 1.505599 0.000000 2.823123 2.306135 2.443163 4.700193 6.710064 3.085723 4.593940 2.354293 1.388660 0.000000 1.786043 3.679843 3.189786 4.936532 6.272552 2.910705 4.009087 3.692532 2.428237 1.401372 0.000000 3.396875 1.377050 1.197442 4.427009 6.349595 3.137259 4.497270 2.336889 2.328480 1.485934 2.626095 0.000000 6.221816 2.428936 4.494653 5.391762 9.058892 5.254680 7.377252 1.522255 2.553137 3.494488 4.736128 3.453179 0.000000 4.623642 3.693861 4.787628 6.162879 8.827189 4.933595 6.680387 2.619780 1.389876 2.426083 2.839856 3.659821 3.282123 0.000000 2.738956 4.647369 4.547425 5.789654 7.298263 3.923564 5.047795 4.248077 2.761000 2.391721 1.396990 3.832778 5.148297 2.430698 0.000000 4.057992 4.652689 5.191945 6.347688 8.503763 4.821892 6.290890 3.835404 2.381833 2.766864 2.435264 4.229763 4.558469 1.393115 1.399117 0.000000 1.787202 4.717347 3.090188 3.486521 3.490659 1.324105 1.329410 5.400054 4.634085 3.349092 2.795761 3.446865 6.160570 5.373130 3.875044 5.041294 0.000000 3.921720 4.863008 3.750440 1.342612 3.576998 1.336411 2.717725 5.588000 5.208313 4.257949 4.238050 4.026106 5.817614 6.042047 5.211839 6.029414 2.250944 0.000000 3.854464 6.291266 4.448202 3.581669 1.340400 2.717975 1.335507 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5.039023 5.256146 3.912809 2.687448 4.882839 3.957903 1.092060 7.188573 4.622621 3.739332 4.191527 2.455801 5.276053 5.833252 6.170959 4.450599 1.780860 0.000000 6.216248 4.782192 5.151783 2.014746 6.692632 3.721685 5.879855 5.011933 5.126709 5.001927 5.565209 4.818649 4.346610 5.809782 6.186457 6.302180 5.039408 3.240217 5.565795 4.355713 1.088507 7.940356 6.066876 4.678121 4.974217 3.282583 6.247191 6.854604 7.049289 4.517431 1.792458 1.789496 0.000000 4.686837 7.659115 5.451413 6.162297 2.090979 4.916990 2.651101 8.721743 8.200213 6.822784 6.313815 6.420231 9.600940 9.065817 7.391651 8.689201 3.906522 4.912115 2.689884 3.991921 7.202944 1.091405 9.390089 10.026997 10.472774 9.147507 10.129033 7.348908 9.528365 4.496277 7.425177 7.125642 8.093046 0.000000 4.681009 8.368668 6.307297 6.204032 2.092000 4.934674 2.656020 9.233505 8.480516 7.138736 6.354380 7.069014 10.033010 9.129642 7.184332 8.533246 3.918811 4.942884 2.703329 4.019804 7.280574 1.091513 9.990346 10.603079 10.800465 9.472991 10.197439 6.921819 9.235148 4.533999 7.301889 7.432453 8.167480 1.778368 0.000000 6.073863 9.088575 6.957043 6.695541 2.014996 5.885851 3.729671 10.130431 9.592634 8.245159 7.680511 7.888026 10.857187 10.403611 8.662326 9.966538 5.053806 5.565619 3.240701 4.355398 7.932977 1.088316 10.887214 11.283845 11.724679 10.275653 11.457244 8.523991 10.747643 4.511263 8.175077 8.059913 8.705365 1.792255 1.791761 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5818,-2.1546,.1199;2.4022,1.0993,1.81;.3164,.3145,2.1369;-1.115,2.6292,-1.2696;-4.8604,.2469,.2174;-.8984,.4179,-.6446;-2.7966,-.7863,.1417;3.5633,.7858,1.0059;3.106,-.351,.1309;1.7857,-.6503,.44;1.0967,-1.6627,-.2414;1.3506,.2533,1.5365;4.0213,2.0291,.2565;3.8056,-1.0566,-.8409;1.798,-2.374,-1.2181;3.135,-2.0798,-1.5072;-1.509,-.6529,-.1612;-1.6714,1.4945,-.8164;-3.5504,.2972,-.0618;-3.0362,1.4984,-.548;.3146,2.6605,-1.4037;-5.3858,-.9777,.7589;4.3443,.452,1.6979;4.2445,2.8323,.9609;4.9232,1.8075,-.3199;3.2431,2.3667,-.4308;4.8378,-.8232,-1.0755;1.289,-3.1559,-1.7685;3.6468,-2.6512,-2.2732;-3.6506,2.3746,-.6873;.6614,1.8999,-2.1055;.791,2.5008,-.4341;.5416,3.6578,-1.7763;-4.8948,-1.2256,1.7016;-5.2491,-1.8024,.0571;-6.4446,-.7826,.918; 0.4714825 0.1866879 0.1614632 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= 576 RedAO= T EigKep= 1.27D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 4.07D-07 NBFU= 574 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= 593 593 593 593 593 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96204206776 -1388.96204206768 0.000000000077 -1388.96204207 2 1.384511271034e+03 -7.221358271251e+03 2.467240327258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414851139 LenY= 1414492937 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 3.6227 342.25 0.0442 0.000 83 84 0.69662 -1388.82891145 2 Singlet-A 4.3482 285.14 0.0378 0.000 83 85 0.67519 3 Singlet-A 4.4716 277.27 0.0070 0.000 78 84 -0.33827 79 84 0.18224 81 84 -0.17253 82 84 0.53227 4 Singlet-A 4.7313 262.05 0.0306 0.000 77 84 -0.12406 78 84 0.20274 79 84 -0.19886 80 84 0.13309 81 84 0.46027 82 84 0.37009 5 Singlet-A 4.8419 256.06 0.0307 0.000 78 84 -0.36468 79 84 0.18598 80 84 -0.20952 81 84 0.46437 81 85 0.13148 82 84 -0.15329 6 Singlet-A 5.0077 247.58 0.0047 0.000 79 84 0.31217 80 84 0.47863 83 86 -0.12130 83 87 -0.36018 7 Singlet-A 5.0350 246.24 0.0118 0.000 77 84 -0.23945 77 85 0.13470 78 84 0.31227 79 84 0.37168 80 84 -0.15865 82 84 0.10871 82 85 0.26943 83 85 -0.12760 83 86 -0.14055 8 Singlet-A 5.0607 244.99 0.1897 0.000 77 84 -0.15695 79 84 0.11402 83 86 0.64061 9 Singlet-A 5.1448 240.99 0.0327 0.000 79 84 0.16985 80 84 0.33761 80 86 0.14065 81 86 0.12416 83 87 0.53077 10 Singlet-A 5.3834 230.31 0.0030 0.000 77 84 0.15876 79 85 0.11046 81 85 -0.35911 81 86 0.25784 82 85 0.44844 PT29295.800S Sat Sep 7 02:52:24 2024 -88.86717 -19.17111 -19.16942 -19.16777 -19.11315 -14.31468 -14.31448 -10.30700 -10.28263 -10.28216 -10.27914 -10.26067 -10.23547 -10.22802 -10.22314 -10.21345 -10.20989 -10.20800 -10.20648 -10.20326 -10.18957 -10.17741 -7.95340 -5.91749 -5.91317 -5.90733 -1.11179 -1.09542 -1.09054 -1.03607 -0.99345 -0.89939 -0.89344 -0.82978 -0.81003 -0.79515 -0.78026 -0.74325 -0.73878 -0.70176 -0.67684 -0.66576 -0.63620 -0.62774 -0.62140 -0.57663 -0.55981 -0.54751 -0.53589 -0.51223 -0.50330 -0.49926 -0.49301 -0.49017 -0.47792 -0.47662 -0.46363 -0.46029 -0.44731 -0.44098 -0.42887 -0.42410 -0.42189 -0.41912 -0.41092 -0.40367 -0.39374 -0.38805 -0.37330 -0.37078 -0.36411 -0.36119 -0.35665 -0.34901 -0.31736 -0.30988 -0.29539 -0.28717 -0.28241 -0.28031 -0.27444 -0.26376 -0.23126 -0.07156 -0.04609 -0.02642 -0.01427 -0.01010 0.00376 0.00742 0.01119 0.01614 0.02363 0.02594 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0.52115 0.52762 0.53674 0.54638 0.55153 0.55847 0.56500 0.57001 0.57642 0.58476 0.58734 0.59574 0.60361 0.60879 0.61333 0.61946 0.62311 0.63054 0.63898 0.64285 0.65126 0.65291 0.65881 0.66205 0.66445 0.67223 0.67884 0.68394 0.69357 0.70091 0.70709 0.71655 0.71865 0.72316 0.72578 0.72818 0.74024 0.74475 0.74895 0.75443 0.75603 0.76566 0.77784 0.78131 0.78821 0.79139 0.79987 0.81819 0.82615 0.83544 0.83834 0.84944 0.85867 0.86934 0.88869 0.89460 0.90726 0.91905 0.92656 0.92858 0.93869 0.94922 0.95382 0.95732 0.96478 0.97621 0.97948 0.98625 0.99493 0.99560 1.00540 1.01365 1.01895 1.02253 1.02958 1.03581 1.04404 1.05023 1.05488 1.06273 1.07864 1.08451 1.08515 1.09598 1.10273 1.11173 1.13696 1.14151 1.14696 1.15500 1.16408 1.16825 1.17814 1.19731 1.21028 1.22037 1.23059 1.23520 1.26082 1.26655 1.28754 1.29314 1.29487 1.30361 1.31719 1.33316 1.33668 1.34726 1.34969 1.36504 1.39004 1.39093 1.39474 1.40313 1.40862 1.43469 1.44389 1.44815 1.47030 1.47456 1.49044 1.49889 1.51501 1.51921 1.52304 1.53585 1.54172 1.54845 1.55705 1.56110 1.56359 1.57655 1.58151 1.59316 1.59892 1.61154 1.61873 1.63076 1.63518 1.64428 1.65321 1.66290 1.66745 1.67995 1.68892 1.69964 1.70182 1.71081 1.72242 1.73125 1.73948 1.74364 1.75249 1.75747 1.76735 1.79331 1.79968 1.80829 1.81594 1.83332 1.84713 1.85316 1.87787 1.88579 1.89067 1.89680 1.90897 1.92271 1.92699 1.93737 1.94600 1.95723 1.96248 1.97401 1.97844 1.99490 2.00151 2.01148 2.01543 2.02485 2.03329 2.03814 2.05598 2.07461 2.10200 2.10637 2.10745 2.12135 2.12648 2.13960 2.15978 2.18068 2.18419 2.19963 2.21877 2.24196 2.26353 2.28181 2.28524 2.29999 2.33638 2.34769 2.35910 2.36915 2.38336 2.40208 2.43867 2.44364 2.45384 2.46235 2.47666 2.49658 2.50587 2.51825 2.52817 2.53218 2.53842 2.54180 2.56588 2.56972 2.60225 2.61330 2.61474 2.62705 2.65173 2.67078 2.67426 2.69275 2.70186 2.70669 2.71916 2.72769 2.73880 2.74192 2.75031 2.75804 2.76083 2.77233 2.77781 2.79061 2.80465 2.80745 2.81667 2.82910 2.83901 2.85100 2.85453 2.86144 2.87565 2.88600 2.90992 2.93410 2.93981 2.96092 2.96709 2.98931 2.99590 3.01253 3.05350 3.05543 3.07375 3.09113 3.09580 3.10364 3.12574 3.14386 3.17943 3.18462 3.18977 3.19978 3.21047 3.22860 3.24478 3.30601 3.33306 3.33939 3.35368 3.38155 3.39950 3.40388 3.41435 3.43151 3.47197 3.52254 3.55403 3.57183 3.62832 3.67532 3.69655 3.77174 3.77409 3.78837 3.79229 3.79905 3.80423 3.81220 3.88869 3.90308 3.94291 3.96843 3.98351 3.98796 4.00966 4.07709 4.08158 4.11682 4.13156 4.18696 4.20731 4.29447 4.30473 4.33019 4.41515 4.59656 4.82667 4.88375 5.00800 5.03060 5.08414 5.12077 5.24110 5.27413 5.37518 5.39599 5.40931 5.67866 5.76234 5.83532 5.92458 8.04875 17.39506 17.56870 17.60752 23.53408 23.72260 23.79942 23.88415 23.90175 23.91487 23.91812 23.93213 23.93719 23.94532 23.95438 24.04736 24.07293 24.10486 24.15935 35.63562 35.70288 49.92446 49.94564 49.98130 50.07502 189.23247 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 S O O O O N N 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 -0.055033 -0.024423 -0.211468 -0.165766 -0.166578 0.078466 0.015891 0.035983 0.145979 0.798195 0.018763 -0.184655 -0.506983 -0.642108 -0.129223 -0.166354 -0.721620 0.223886 0.117801 -0.205915 -0.171272 -0.238544 0.177756 0.172168 0.147221 0.153772 0.122791 0.152575 0.139092 0.135824 0.159824 0.156201 0.157080 0.165122 0.159093 0.156460 -0.00000 4.1469 -0.5229 -3.1669 5.2440 -106.4724 -131.5593 -140.6811 4.6597 -6.3294 -0.2700 19.7652 -5.3217 -14.4435 4.6597 -6.3294 -0.2700 8.1307 20.8809 -10.6776 9.6786 -16.0321 16.8628 -1.4155 -8.8458 -13.6775 8.2708 -5585.6603 -2080.0546 -996.7103 213.7389 -116.3051 27.6902 18.3175 -14.4666 -10.6874 -1363.6048 -1175.4874 -492.0302 13.4410 -38.7895 -13.5883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriftalid CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1388.9620421 RMSD=2.567e-10 PG=C01 [X(C15H14N2O4S1)] 0 -0.4819305513 0.1642779742 2.1623937724 0 -2.0513321412 -0.7423780268 -2.2037457386 0 -0.9408350356 -1.7334772085 -0.5133268159 0 2.7237220461 0.3182860398 -1.6846935169 0 3.877164335 -2.0900386028 2.160341313 0 1.2726786143 0.2505581774 0.1089172018 0 1.8441994289 -0.9999121242 2.0535119308 0 -2.7370027682 0.5046038803 -2.4648492935 0 -2.5154690518 1.3125247808 -1.2138435601 0 -1.7676406045 0.5573907506 -0.3200312183 0 -1.3958341395 1.0755933222 0.9277946055 0 -1.5033182982 -0.7665963949 -0.9406694564 0 -2.1937213216 1.1333913786 -3.7402828958 0 -2.9491368103 2.5952899895 -0.9004710131 0 -1.8312012962 2.3644284022 1.2455055049 0 -2.6030509171 3.1093293665 0.3472295549 0 1.0433725872 -0.2331169662 1.3200042431 0 2.436718886 -0.1046702711 -0.4431846183 0 3.0105374631 -1.3202315976 1.4872691871 0 3.3751171992 -0.8968487845 0.2098639398 0 1.6920360371 1.009789518 -2.4059477992 0 3.4862079172 -2.5631578218 3.461176363 0 -3.798163078 0.2606324164 -2.5855996997 0 -2.3109911496 0.4449374636 -4.5788806394 0 -2.7375961248 2.0546933072 -3.964229572 0 -1.1350372207 1.3735444033 -3.6243737533 0 -3.5371933863 3.1794757491 -1.5989746858 0 -1.5512754357 2.7955803432 2.1990434027 0 -2.9211831309 4.1072588834 0.6269104211 0 4.3108859626 -1.1804920834 -0.2467555432 0 1.3869677941 1.9181982488 -1.8833671789 0 0.8231263824 0.3622102201 -2.5409733799 0 2.1354369504 1.2527104606 -3.3699152996 0 2.5777108273 -3.1645445986 3.3968890222 0 3.3143260779 -1.7277984459 4.142375522 0 4.3234257742 -3.1688781241 3.8026465462 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C15H14N2O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4819,.1643,2.1624;-2.0513,-.7424,-2.2037;-.9408,-1.7335,-.5133;2.7237,.3183,-1.6847;3.8772,-2.09,2.1603;1.2727,.2506,.1089;1.8442,-.9999,2.0535;-2.737,.5046,-2.4648;-2.5155,1.3125,-1.2138;-1.7676,.5574,-.32;-1.3958,1.0756,.9278;-1.5033,-.7666,-.9407;-2.1937,1.1334,-3.7403;-2.9491,2.5953,-.9005;-1.8312,2.3644,1.2455;-2.6031,3.1093,.3472;1.0434,-.2331,1.32;2.4367,-.1047,-.4432;3.0105,-1.3202,1.4873;3.3751,-.8968,.2099;1.692,1.0098,-2.4059;3.4862,-2.5632,3.4612;-3.7982,.2606,-2.5856;-2.311,.4449,-4.5789;-2.7376,2.0547,-3.9642;-1.135,1.3735,-3.6244;-3.5372,3.1795,-1.599;-1.5513,2.7956,2.199;-2.9212,4.1073,.6269;4.3109,-1.1805,-.2468;1.387,1.9182,-1.8834;.8231,.3622,-2.541;2.1354,1.2527,-3.3699;2.5777,-3.1645,3.3969;3.3143,-1.7278,4.1424;4.3234,-3.1689,3.8026; 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 pyriftalid CONF30 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 32 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1124 A 992 A 992 1444 1124 83 83 1980.6835632008 36 36 36 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 -0.0389323093 0.000000 4.727390 0.000000 3.312333 2.252332 0.000000 5.009991 4.918899 4.360139 0.000000 4.907510 7.483884 5.521662 4.681319 0.000000 2.702381 4.169338 3.036977 2.308063 4.058335 0.000000 2.603474 5.776308 3.857875 4.060220 2.309271 2.381546 0.000000 5.158735 1.446818 3.470398 5.519318 8.477722 4.771410 6.608069 0.000000 4.105207 2.327650 3.499761 5.353441 7.989263 4.150606 5.918588 1.505599 0.000000 2.823123 2.306135 2.443163 4.700193 6.710064 3.085723 4.593940 2.354293 1.388660 0.000000 1.786043 3.679843 3.189786 4.936532 6.272552 2.910705 4.009087 3.692532 2.428237 1.401372 0.000000 3.396875 1.377050 1.197442 4.427009 6.349595 3.137259 4.497270 2.336889 2.328480 1.485934 2.626095 0.000000 6.221816 2.428936 4.494653 5.391762 9.058892 5.254680 7.377252 1.522255 2.553137 3.494488 4.736128 3.453179 0.000000 4.623642 3.693861 4.787628 6.162879 8.827189 4.933595 6.680387 2.619780 1.389876 2.426083 2.839856 3.659821 3.282123 0.000000 2.738956 4.647369 4.547425 5.789654 7.298263 3.923564 5.047795 4.248077 2.761000 2.391721 1.396990 3.832778 5.148297 2.430698 0.000000 4.057992 4.652689 5.191945 6.347688 8.503763 4.821892 6.290890 3.835404 2.381833 2.766864 2.435264 4.229763 4.558469 1.393115 1.399117 0.000000 1.787202 4.717347 3.090188 3.486521 3.490659 1.324105 1.329410 5.400054 4.634085 3.349092 2.795761 3.446865 6.160570 5.373130 3.875044 5.041294 0.000000 3.921720 4.863008 3.750440 1.342612 3.576998 1.336411 2.717725 5.588000 5.208313 4.257949 4.238050 4.026106 5.817614 6.042047 5.211839 6.029414 2.250944 0.000000 3.854464 6.291266 4.448202 3.581669 1.340400 2.717975 1.335507 7.209957 6.690603 5.442682 5.046692 5.155220 7.773794 7.519995 6.089138 7.241069 2.253782 2.352341 0.000000 4.451425 5.941021 4.455378 2.343121 2.340965 2.397286 2.398618 6.817343 6.450371 5.370620 5.212286 5.013963 7.123026 7.309177 6.230107 7.197696 2.666455 1.390903 1.394251 0.000000 5.129402 4.138089 4.247298 1.436231 5.935884 2.660233 4.893755 4.458146 4.383590 4.065105 4.544569 3.938639 4.110333 5.130376 5.251796 5.516867 3.980992 2.376765 4.724890 3.648356 0.000000 4.987170 8.128403 6.006976 5.946771 1.438353 4.904524 2.668604 9.124543 8.537965 7.185978 6.594912 6.891970 9.888735 9.329910 7.580577 8.885542 3.997643 4.731767 2.380638 3.655128 7.099870 0.000000 5.792247 2.050186 4.054024 6.584067 9.325249 5.742296 7.412596 1.095520 2.152556 3.056777 4.333507 3.004548 2.160841 3.001854 4.792939 4.259678 6.240032 6.602813 8.089858 7.785264 5.543988 9.879238 0.000000 6.990638 2.668034 4.811605 5.808674 9.494024 5.903890 7.958758 2.157354 3.481091 4.294843 5.617714 3.918766 1.091314 4.308357 6.151270 5.608105 6.819704 6.320348 8.260306 7.554091 4.589654 10.358507 2.493756 0.000000 6.796853 3.375481 5.430222 6.167446 9.921906 5.993975 8.157002 2.156599 2.857408 4.057451 5.166320 4.315673 1.093046 3.118270 5.297058 4.440613 6.888609 6.620736 8.611039 7.968684 4.810583 10.732984 2.498815 1.775134 0.000000 5.947735 2.708304 4.401126 4.445892 8.401280 4.582102 6.837217 2.160057 2.778484 3.461932 4.569357 3.452260 1.091751 3.493317 5.018189 4.576204 5.636817 5.006249 7.111337 6.340154 3.099875 9.330517 3.067550 1.776587 1.774165 0.000000 5.707359 4.237271 5.661874 6.884244 9.842405 5.884753 7.730933 2.923180 2.162811 3.412088 3.923812 4.487928 3.252165 1.083970 3.415520 2.159920 6.414656 6.914412 8.523206 8.226078 5.718705 10.388028 3.092116 4.226241 2.738416 3.624084 0.000000 2.840527 5.670252 5.314316 6.284585 7.303337 4.338258 5.094722 5.329767 3.844076 3.376691 2.144433 4.748600 6.200904 3.406042 1.083275 2.152646 4.083860 5.594365 6.185197 6.469947 5.908812 7.462258 5.862361 7.214080 6.319985 6.008962 4.303044 0.000000 4.884134 5.682274 6.271851 7.180862 9.326062 5.721095 7.129324 4.751002 3.370982 3.850834 3.407083 5.312449 5.333429 2.149355 2.146667 1.084109 5.919201 6.898736 8.085987 8.053472 6.330429 9.673788 5.087814 6.394153 5.032424 5.360684 2.488938 2.463483 0.000000 5.530235 6.670800 5.287478 2.614018 2.609503 3.377146 3.377630 7.578405 7.331406 6.322507 6.247891 5.870076 7.737487 8.209251 7.246968 8.158303 3.745517 2.169903 2.171929 1.079175 4.039532 4.042353 8.561758 8.078279 8.600415 6.898513 9.079106 7.493732 9.001468 0.000000 4.789280 4.359268 4.542071 2.094302 6.214388 2.600631 4.921732 4.398125 4.005511 3.774569 4.044329 4.055928 4.109184 4.497370 4.510607 4.723834 3.873991 2.695941 4.948191 4.032226 1.091496 7.283784 5.488737 4.807410 4.621758 3.112597 5.091077 5.105796 5.445516 4.563954 0.000000 4.885081 3.097798 3.408052 2.085044 6.119071 2.690071 4.899721 3.563789 3.716260 3.418004 4.179121 3.040974 3.336830 4.680584 5.039023 5.256146 3.912809 2.687448 4.882839 3.957903 1.092060 7.188573 4.622621 3.739332 4.191527 2.455801 5.276053 5.833252 6.170959 4.450599 1.780860 0.000000 6.216248 4.782192 5.151783 2.014746 6.692632 3.721685 5.879855 5.011933 5.126709 5.001927 5.565209 4.818649 4.346610 5.809782 6.186457 6.302180 5.039408 3.240217 5.565795 4.355713 1.088507 7.940356 6.066876 4.678121 4.974217 3.282583 6.247191 6.854604 7.049289 4.517431 1.792458 1.789496 0.000000 4.686837 7.659115 5.451413 6.162297 2.090979 4.916990 2.651101 8.721743 8.200213 6.822784 6.313815 6.420231 9.600940 9.065817 7.391651 8.689201 3.906522 4.912115 2.689884 3.991921 7.202944 1.091405 9.390089 10.026997 10.472774 9.147507 10.129033 7.348908 9.528365 4.496277 7.425177 7.125642 8.093046 0.000000 4.681009 8.368668 6.307297 6.204032 2.092000 4.934674 2.656020 9.233505 8.480516 7.138736 6.354380 7.069014 10.033010 9.129642 7.184332 8.533246 3.918811 4.942884 2.703329 4.019804 7.280574 1.091513 9.990346 10.603079 10.800465 9.472991 10.197439 6.921819 9.235148 4.533999 7.301889 7.432453 8.167480 1.778368 0.000000 6.073863 9.088575 6.957043 6.695541 2.014996 5.885851 3.729671 10.130431 9.592634 8.245159 7.680511 7.888026 10.857187 10.403611 8.662326 9.966538 5.053806 5.565619 3.240701 4.355398 7.932977 1.088316 10.887214 11.283845 11.724679 10.275653 11.457244 8.523991 10.747643 4.511263 8.175077 8.059913 8.705365 1.792255 1.791761 0.000000 C15H14N2O4S 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 0 304.2364999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;6;7;2;3;4;5;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5818,-2.1546,.1199;2.4022,1.0993,1.81;.3164,.3145,2.1369;-1.115,2.6292,-1.2696;-4.8604,.2469,.2174;-.8984,.4179,-.6446;-2.7966,-.7863,.1417;3.5633,.7858,1.0059;3.106,-.351,.1309;1.7857,-.6503,.44;1.0967,-1.6627,-.2414;1.3506,.2533,1.5365;4.0213,2.0291,.2565;3.8056,-1.0566,-.8409;1.798,-2.374,-1.2181;3.135,-2.0798,-1.5072;-1.509,-.6529,-.1612;-1.6714,1.4945,-.8164;-3.5504,.2972,-.0618;-3.0362,1.4984,-.548;.3146,2.6605,-1.4037;-5.3858,-.9777,.7589;4.3443,.452,1.6979;4.2445,2.8323,.9609;4.9232,1.8075,-.3199;3.2431,2.3667,-.4308;4.8378,-.8232,-1.0755;1.289,-3.1559,-1.7685;3.6468,-2.6512,-2.2732;-3.6506,2.3746,-.6873;.6614,1.8999,-2.1055;.791,2.5008,-.4341;.5416,3.6578,-1.7763;-4.8948,-1.2256,1.7016;-5.2491,-1.8024,.0571;-6.4446,-.7826,.918; 0.4714825 0.1866879 0.1614632 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= 992 RedAO= T EigKep= 1.12D-06 NBF= 992 NBsUse= 988 1.00D-06 EigRej= 9.80D-07 NBFU= 988 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= 1112 1112 1112 1112 1112 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1388.96599998317 -1389.04160148270 -0.075601499525 -1389.04131956963 0.000281913071 -1389.04210411035 -0.000784540725 -1389.04216759975 -0.000063489395 -1389.04217683832 -0.000009238576 -1389.04217780303 -0.000000964701 -1389.04217790009 -0.000000097068 -1389.04217792029 -0.000000020196 -1389.04217792112 -0.000000000832 -1389.04217792155 -0.000000000424 -1389.04217792145 0.000000000099 -1389.04217792 12 1.384138807009e+03 -7.221511167659e+03 2.467685551837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413031735 LenY= 1411767235 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. PT28858.200S Sat Sep 7 03:52:49 2024 -88.86536 -19.17068 -19.16911 -19.16747 -19.11119 -14.31197 -14.31159 -10.30352 -10.27932 -10.27893 -10.27527 -10.25832 -10.23272 -10.22559 -10.22081 -10.21133 -10.20758 -10.20587 -10.20436 -10.20107 -10.18743 -10.17462 -7.95039 -5.91413 -5.91020 -5.90511 -1.10763 -1.09198 -1.08722 -1.03178 -0.98855 -0.89639 -0.88912 -0.82623 -0.80722 -0.79234 -0.77758 -0.74058 -0.73567 -0.69928 -0.67454 -0.66281 -0.63307 -0.62506 -0.61857 -0.57426 -0.55663 -0.54523 -0.53360 -0.51012 -0.50109 -0.49709 -0.49134 -0.48895 -0.47643 -0.47552 -0.46102 -0.45848 -0.44563 -0.43912 -0.42713 -0.42299 -0.41998 -0.41742 -0.40926 -0.40211 -0.39213 -0.38679 -0.37234 -0.36950 -0.36352 -0.36091 -0.35553 -0.34727 -0.31593 -0.30884 -0.29441 -0.28596 -0.28128 -0.27914 -0.27268 -0.26303 -0.23008 -0.07119 -0.04595 -0.02611 -0.01287 -0.01051 0.00310 0.00651 0.01020 0.01513 0.02291 0.02412 0.03001 0.03217 0.03489 0.03717 0.04132 0.04508 0.05028 0.05325 0.05919 0.06049 0.06248 0.06408 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0.48972 0.49335 0.49844 0.50350 0.50945 0.51095 0.52021 0.52192 0.52576 0.52804 0.53889 0.54255 0.54342 0.54486 0.55072 0.55293 0.55920 0.56378 0.56864 0.57756 0.57952 0.58344 0.58609 0.59102 0.59527 0.60074 0.60315 0.60538 0.60796 0.61515 0.62086 0.62413 0.63186 0.63565 0.64149 0.64632 0.64885 0.65323 0.65725 0.66623 0.66639 0.66959 0.67464 0.67980 0.68564 0.68758 0.69258 0.69527 0.69547 0.70287 0.71018 0.71220 0.71606 0.71875 0.72109 0.72589 0.72945 0.73310 0.74070 0.74781 0.75607 0.75970 0.76005 0.76319 0.77379 0.77704 0.77964 0.78448 0.78763 0.79529 0.80035 0.80454 0.81237 0.81572 0.81781 0.82544 0.82914 0.83241 0.83847 0.84409 0.84740 0.85116 0.85848 0.86323 0.87026 0.87505 0.88269 0.88586 0.89358 0.89466 0.90005 0.90670 0.91314 0.91842 0.92185 0.93299 0.93768 0.94192 0.95228 0.95689 0.96037 0.96654 0.97272 0.98146 0.98467 0.98842 0.99024 0.99368 1.00219 1.01319 1.01560 1.01771 1.02290 1.02999 1.03380 1.03645 1.04785 1.04993 1.05572 1.06587 1.07070 1.07339 1.08073 1.08801 1.09190 1.09503 1.09886 1.10154 1.10922 1.11522 1.12039 1.12626 1.13154 1.13510 1.14140 1.14427 1.15062 1.15164 1.16190 1.16843 1.17121 1.17554 1.17973 1.18158 1.18553 1.19015 1.19175 1.20749 1.21032 1.21200 1.21570 1.22057 1.22542 1.22796 1.23264 1.23427 1.24445 1.24624 1.25275 1.25433 1.25615 1.26590 1.26987 1.27581 1.27790 1.28805 1.29159 1.29961 1.30115 1.31019 1.31346 1.32310 1.32653 1.32883 1.33326 1.34361 1.34902 1.35367 1.36271 1.36518 1.36660 1.37188 1.38227 1.38611 1.38921 1.39448 1.39852 1.40386 1.40499 1.41211 1.41989 1.42309 1.43055 1.43692 1.44610 1.45224 1.45977 1.46738 1.46998 1.47838 1.47977 1.48884 1.49287 1.50203 1.50854 1.51242 1.51388 1.52624 1.53686 1.54475 1.54685 1.55424 1.56006 1.56695 1.57370 1.57943 1.59022 1.59643 1.60068 1.60485 1.61919 1.62688 1.63612 1.64972 1.65429 1.67217 1.67811 1.68493 1.69027 1.70699 1.71261 1.71809 1.73417 1.73925 1.74718 1.75319 1.76633 1.78423 1.79373 1.79829 1.81285 1.82366 1.82862 1.84107 1.84368 1.85373 1.86172 1.87023 1.88299 1.88951 1.90292 1.90635 1.91364 1.92053 1.93327 1.94217 1.95065 1.96346 1.96652 1.96894 1.97631 1.98536 1.98897 1.99554 1.99927 2.00737 2.01436 2.02461 2.03044 2.04087 2.04655 2.05123 2.06132 2.06995 2.07564 2.08878 2.09160 2.09525 2.10124 2.11280 2.11516 2.12251 2.12585 2.13759 2.14787 2.15655 2.16144 2.17167 2.18174 2.19168 2.19876 2.20784 2.21363 2.22644 2.23613 2.25868 2.26173 2.27387 2.27781 2.29496 2.31344 2.32498 2.33270 2.34093 2.34341 2.36351 2.38642 2.39998 2.40630 2.41383 2.42272 2.45330 2.46028 2.47460 2.49120 2.49934 2.51746 2.53544 2.55621 2.56371 2.57756 2.59220 2.60596 2.61013 2.64206 2.65147 2.66224 2.69064 2.70905 2.71063 2.71970 2.72935 2.75392 2.76259 2.76943 2.77399 2.77879 2.79136 2.79720 2.81527 2.82010 2.83389 2.84546 2.84871 2.85877 2.86129 2.87146 2.87816 2.88182 2.88640 2.89211 2.89858 2.91371 2.91685 2.91944 2.92549 2.93705 2.94486 2.94678 2.95370 2.96857 2.97930 2.98192 2.98476 2.99055 3.00106 3.01265 3.01469 3.01965 3.02847 3.04016 3.04763 3.05120 3.05860 3.06272 3.06957 3.07906 3.08589 3.09286 3.10628 3.10827 3.12822 3.13433 3.14629 3.15405 3.16220 3.16829 3.17563 3.19054 3.19451 3.21079 3.21963 3.22690 3.23638 3.24811 3.25704 3.26977 3.28122 3.28639 3.29527 3.30320 3.30645 3.31279 3.31702 3.32909 3.33310 3.33734 3.35392 3.35874 3.36520 3.36958 3.37535 3.38003 3.39085 3.39113 3.41045 3.41880 3.42557 3.42722 3.44335 3.44845 3.46025 3.47137 3.49127 3.49382 3.49782 3.51047 3.52785 3.54036 3.54684 3.55865 3.56009 3.56385 3.57229 3.57506 3.58176 3.58999 3.59824 3.60674 3.61204 3.62225 3.63149 3.64474 3.66387 3.67227 3.67568 3.68439 3.69704 3.70171 3.71172 3.73305 3.75241 3.75529 3.76747 3.76929 3.78839 3.79072 3.81571 3.81903 3.82934 3.83101 3.83909 3.85246 3.86378 3.88653 3.90664 3.92544 3.93989 3.94697 3.96025 3.96689 3.97596 3.99336 4.00128 4.02238 4.05403 4.07702 4.09791 4.11304 4.11559 4.12831 4.13145 4.14906 4.15729 4.18683 4.19255 4.20010 4.20642 4.22835 4.23104 4.23748 4.24290 4.25636 4.26241 4.27280 4.28321 4.28818 4.29728 4.30405 4.31097 4.32201 4.32487 4.33223 4.34069 4.35115 4.35891 4.36615 4.36732 4.37428 4.37695 4.39212 4.40480 4.41126 4.41345 4.43668 4.44806 4.45115 4.46762 4.47625 4.48753 4.50878 4.51268 4.51652 4.52323 4.53577 4.54124 4.55409 4.56000 4.56871 4.58210 4.59806 4.60568 4.61357 4.62074 4.62794 4.63479 4.64833 4.65969 4.66661 4.70152 4.71208 4.74095 4.76837 4.79056 4.80826 4.85592 4.87312 4.88881 4.91998 4.92347 4.93148 4.97705 4.99526 5.03670 5.05338 5.07121 5.10345 5.11235 5.12179 5.13759 5.17970 5.18639 5.21344 5.22513 5.25121 5.25701 5.28134 5.28500 5.31561 5.35474 5.37151 5.39418 5.39906 5.42423 5.43566 5.47339 5.48797 5.51489 5.51998 5.54450 5.55605 5.56731 5.57933 5.59723 5.60852 5.65184 5.67841 5.68482 5.69060 5.70227 5.72492 5.75899 5.76238 5.77286 5.78352 5.79698 5.81826 5.83647 5.86090 5.87363 5.89515 5.90537 5.92067 5.94511 5.95234 5.96413 5.98868 6.00614 6.02439 6.03961 6.10691 6.16143 6.27974 6.38811 6.40637 6.41347 6.43731 6.45974 6.55529 6.58051 6.61716 6.86426 6.93110 6.95125 7.04274 7.07860 7.11212 7.12072 7.14170 7.15380 7.17648 7.19061 7.20702 7.22615 7.22912 7.25619 7.26830 7.27646 7.30199 7.30837 7.32702 7.33883 7.34408 7.35714 7.37959 7.39270 7.39961 7.40943 7.41937 7.42979 7.44039 7.45478 7.46166 7.48687 7.49446 7.51324 7.54048 7.54946 7.56526 7.59655 7.62155 7.63268 7.68063 7.68881 7.69940 7.71216 7.76683 7.80840 7.84635 7.86055 7.89092 7.90897 7.93166 7.94091 7.94599 7.94714 7.95580 7.96212 7.96948 7.97198 7.99668 8.04503 8.11017 8.11295 8.12424 8.15999 8.21634 8.25746 8.27938 8.29984 8.34339 8.36174 8.40577 8.42192 8.45564 8.53306 8.55232 8.60468 8.67124 8.73335 8.92151 9.40168 10.41135 10.49520 10.57374 10.65288 10.70528 10.73846 11.04032 11.18050 11.32992 11.71792 14.41694 14.41935 14.42713 14.45411 14.46287 14.49078 14.49456 14.50813 14.53490 14.55065 14.56798 14.73680 14.76502 14.99598 14.99737 15.02804 15.09134 15.12111 15.14412 15.22180 17.63883 17.97487 18.06562 24.02823 24.30539 24.30702 24.32051 24.50318 24.59226 24.91401 24.98818 25.11157 25.15553 25.24593 25.36949 25.40098 25.59830 25.77891 36.32203 36.39340 50.24376 50.26935 50.27399 50.53889 189.76536 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 S O O O O N N 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 -0.523648 -0.723894 -0.691528 -0.679891 -0.642448 -0.802088 -0.880395 0.319988 0.153245 0.544822 0.593002 0.468213 -0.502340 -0.058350 -0.599690 -0.354204 0.671626 1.193333 1.104299 -0.565620 -0.114976 -0.098645 0.143105 0.153222 0.155877 0.191367 0.138962 0.144905 0.138176 0.145218 0.171667 0.190337 0.142541 0.167009 0.163049 0.143756 -0.00000 4.0236 -0.3690 -3.0676 5.0730 -106.4649 -130.9413 -140.0625 4.1289 -5.8500 -0.3310 19.3580 -5.1184 -14.2396 4.1289 -5.8500 -0.3310 4.7166 22.2144 -9.9149 8.9184 -13.4252 16.7719 -1.5126 -7.8549 -13.0783 8.2155 -5586.0976 -2074.1440 -992.4724 198.1907 -107.1437 24.3611 15.9021 -10.8390 -10.6902 -1363.2625 -1173.8084 -490.6056 14.1750 -35.1221 -13.2368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON36 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriftalid CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.0421779 RMSD=5.789e-09 Dipole=-0.7573515,1.7474071,-0.5970978 Quadrupole=0.7177624,-3.6770023,2.9592398,-9.5194388,6.968515,-6.6837906 PG=C01 [X(C15H14N2O4S1)] 0 -0.4819305513 0.1642779742 2.1623937724 0 -2.0513321412 -0.7423780268 -2.2037457386 0 -0.9408350356 -1.7334772085 -0.5133268159 0 2.7237220461 0.3182860398 -1.6846935169 0 3.877164335 -2.0900386028 2.160341313 0 1.2726786143 0.2505581774 0.1089172018 0 1.8441994289 -0.9999121242 2.0535119308 0 -2.7370027682 0.5046038803 -2.4648492935 0 -2.5154690518 1.3125247808 -1.2138435601 0 -1.7676406045 0.5573907506 -0.3200312183 0 -1.3958341395 1.0755933222 0.9277946055 0 -1.5033182982 -0.7665963949 -0.9406694564 0 -2.1937213216 1.1333913786 -3.7402828958 0 -2.9491368103 2.5952899895 -0.9004710131 0 -1.8312012962 2.3644284022 1.2455055049 0 -2.6030509171 3.1093293665 0.3472295549 0 1.0433725872 -0.2331169662 1.3200042431 0 2.436718886 -0.1046702711 -0.4431846183 0 3.0105374631 -1.3202315976 1.4872691871 0 3.3751171992 -0.8968487845 0.2098639398 0 1.6920360371 1.009789518 -2.4059477992 0 3.4862079172 -2.5631578218 3.461176363 0 -3.798163078 0.2606324164 -2.5855996997 0 -2.3109911496 0.4449374636 -4.5788806394 0 -2.7375961248 2.0546933072 -3.964229572 0 -1.1350372207 1.3735444033 -3.6243737533 0 -3.5371933863 3.1794757491 -1.5989746858 0 -1.5512754357 2.7955803432 2.1990434027 0 -2.9211831309 4.1072588834 0.6269104211 0 4.3108859626 -1.1804920834 -0.2467555432 0 1.3869677941 1.9181982488 -1.8833671789 0 0.8231263824 0.3622102201 -2.5409733799 0 2.1354369504 1.2527104606 -3.3699152996 0 2.5777108273 -3.1645445986 3.3968890222 0 3.3143260779 -1.7277984459 4.142375522 0 4.3234257742 -3.1688781241 3.8026465462