Gaussian 16 GINC-DALTON-N05 MUMA AWUYEX ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 39 39 C1[X(C8H4NO2)] C1[X(C8H4NO2)] RwB97XD Gen FOpt #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/gen 142.09109999999998 -1 1 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:2.8627,1.1133,6.6851;2.4799,.3745,7.1012;2.5147,1.4561,5.4058;1.891,.9423,4.9477;3.076,2.5513,4.7895;2.8235,2.7685,3.9208;4.0018,3.3241,5.439;4.3794,4.0658,5.023;4.3623,2.9755,6.7283;3.8005,1.8967,7.348;5.4535,2.6885,8.735;5.3131,3.6752,7.6512;4.3077,1.7637,8.739;5.8548,4.8056,7.5399;3.874,1.0479,9.6787; g16 /home/support/apps/apps/gaussian/g16/l1.exe "/home/shared/scratch/Gau-3450070.inp" -scrdir="/home/shared/scratch/" chk=phthalimide-anion.chk nprocshared=32 mem=64GB #p freq opt scrf=(smd,solvent=DiMethylSulfoxide) int=ultrafine wb97xd/ 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,70=32201,71=1,72=21,74=-58,75=-5/1,2,3 4//1 5/5=2,38=5,53=21/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,70=32205,71=1,72=21,74=-58,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 AWUYEX 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 12 1 12 1 12 1 12 12 14 12 12 16 16 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 0 1 0 1 0 1 0 1 0 0 2 0 0 0 0 -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 /home/support/apps/apps/gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 13 2 3 10 4 5 6 7 8 9 10 12 13 12 13 14 15 0.9303 1.3694 1.3902 0.9289 1.3764 0.9304 1.3697 0.9305 1.3834 1.3651 1.4984 1.4865 1.4724 1.4725 1.2584 1.2584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 12 9 9 11 10 10 11 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 12 12 12 13 13 13 3 10 10 4 5 5 6 7 7 8 9 9 10 12 12 9 13 13 13 11 14 14 11 15 15 120.8018 120.7843 118.4138 119.5306 120.9224 119.547 119.5503 120.8146 119.6351 120.7992 118.4172 120.7836 120.9963 128.4402 110.5216 120.4307 128.7512 110.798 110.4072 101.5921 129.6512 128.7568 101.933 129.2004 128.8667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 12 12 7 7 10 10 1 1 9 9 13 13 12 12 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 13 13 4 5 4 5 9 13 9 13 6 7 6 7 8 9 8 9 10 12 10 12 1 13 1 13 11 14 11 14 11 15 11 15 9 14 10 15 -0.2192 179.7715 179.8626 -0.1466 179.6903 -2.1011 -0.3916 177.8171 -179.7924 0.2516 0.1984 -179.7577 -179.8317 0.1779 0.2123 -179.7781 -0.7201 -178.1339 179.2896 1.8757 0.8354 -177.6703 178.6727 0.1671 -169.6559 10.3183 12.7111 -167.3147 168.6673 -11.3152 -12.9849 167.0326 -21.2965 158.729 21.4686 -158.5489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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= 186 RedAO= T EigKep= 3.25D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Berny optimization. local minimum Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01424 0.01759 0.01941 0.02300 0.02357 0.02416 0.02439 0.02441 0.02468 0.05823 0.06335 0.15918 0.15995 0.16000 0.16000 0.22000 0.22324 0.23795 0.24533 0.25000 0.25002 0.28078 0.31347 0.33513 0.35088 0.35889 0.44225 0.44945 0.47149 0.49604 0.49892 0.50821 0.53198 0.62352 0.62373 0.62642 0.80206 0.84571 -3.51145790e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.05202 2.64582 2.61507 2.05207 2.63882 2.05207 2.64582 2.05202 2.61507 2.62191 2.85766 2.85765 2.58563 2.58562 2.33188 2.33188 2.11230 2.12167 2.04922 2.08801 2.11155 2.08363 2.08363 2.11155 2.08801 2.11230 2.04922 2.12167 2.12242 2.31086 1.84991 2.12242 2.31087 1.84990 1.89342 1.91577 2.16429 2.20313 1.91578 2.16428 2.20313 -0.00007 3.14156 -3.14158 0.00005 -3.14156 0.00042 -0.00005 -3.14125 3.14153 0.00000 -0.00002 -3.14155 -3.14155 -0.00006 0.00010 -3.14159 0.00006 3.14126 3.14155 -0.00043 -0.00000 3.14129 -3.14130 -0.00000 -3.14104 0.00037 0.00021 -3.14157 3.14105 -0.00036 -0.00020 3.14158 -0.00034 3.14145 0.00033 -3.14145 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00001 0.00006 0.00006 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00004 -0.00000 -0.00003 0.00003 0.00009 -0.00008 -0.00005 0.00014 -0.00008 -0.00005 0.00014 0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00031 0.00005 -0.00027 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00005 -0.00004 0.00027 0.00002 0.00032 -0.00001 0.00024 -0.00024 0.00000 -0.00028 -0.00048 -0.00001 -0.00021 0.00029 0.00046 0.00001 0.00018 0.00002 0.00022 -0.00002 -0.00019 -0.00004 -0.00000 -0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00004 -0.00012 -0.00012 -0.00002 -0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00005 0.00005 -0.00010 0.00004 0.00005 -0.00009 0.00005 0.00002 0.00001 -0.00002 -0.00003 -0.00009 0.00002 -0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00002 -0.00007 -0.00004 -0.00003 0.00005 0.00001 0.00008 0.00001 0.00006 -0.00005 0.00000 -0.00025 0.00011 -0.00019 0.00018 0.00024 -0.00010 0.00019 -0.00015 0.00031 -0.00007 -0.00031 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00006 -0.00005 -0.00005 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00003 -0.00001 0.00004 -0.00004 -0.00000 0.00004 0.00006 0.00002 -0.00002 -0.00006 -0.00002 -0.00040 0.00006 -0.00032 0.00005 -0.00000 0.00001 -0.00005 -0.00002 0.00007 -0.00008 0.00001 -0.00006 0.00032 0.00003 0.00041 0.00000 0.00029 -0.00029 0.00000 -0.00054 -0.00037 -0.00020 -0.00003 0.00053 0.00036 0.00020 0.00002 0.00033 0.00015 -0.00032 -0.00015 2.05201 2.64583 2.61508 2.05206 2.63886 2.05206 2.64583 2.05201 2.61508 2.62195 2.85760 2.85760 2.58557 2.58557 2.33187 2.33188 2.11231 2.12168 2.04919 2.08800 2.11156 2.08362 2.08363 2.11156 2.08800 2.11231 2.04919 2.12168 2.12243 2.31085 1.84990 2.12243 2.31085 1.84991 1.89349 1.91574 2.16428 2.20317 1.91574 2.16428 2.20317 -0.00001 3.14158 3.14158 -0.00001 -3.14158 0.00002 0.00001 -3.14157 3.14159 -0.00000 -0.00001 3.14159 -3.14158 0.00001 0.00002 -3.14158 -0.00001 3.14157 3.14158 -0.00002 -0.00000 3.14158 -3.14159 -0.00000 -3.14158 0.00000 0.00001 3.14158 3.14158 0.00000 -0.00001 -3.14158 -0.00001 -3.14159 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.000578 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.755106e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 13 2 3 10 4 5 6 7 8 9 10 12 13 12 13 14 15 1.0859 1.4001 1.3838 1.0859 1.3964 1.0859 1.4001 1.0859 1.3838 1.3875 1.5122 1.5122 1.3683 1.3683 1.234 1.234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 12 9 9 11 10 10 11 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 12 12 12 13 13 13 3 10 10 4 5 5 6 7 7 8 9 9 10 12 12 9 13 13 13 11 14 14 11 15 15 121.0261 121.5625 117.4114 119.6339 120.9829 119.3832 119.3832 120.9829 119.6339 121.0259 117.4115 121.5626 121.6055 132.4027 105.9918 121.6058 132.4029 105.9914 108.4851 109.7655 124.0046 126.2298 109.7662 124.004 126.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 12 12 7 7 10 10 1 1 9 9 13 13 12 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 13 4 5 4 5 9 13 9 13 6 7 6 7 8 9 8 9 10 12 10 12 1 13 1 13 11 14 11 14 11 15 11 15 9 14 10 -0.0042 179.9982 180.0005 0.0029 -179.9982 0.0242 -0.0029 -179.9806 179.9967 0.0002 -0.001 180.0025 -179.9978 -0.0033 0.0057 -179.9997 0.0033 179.9809 179.9978 -0.0246 -0.0002 179.9826 -179.983 -0.0002 -179.9683 0.0211 0.0119 180.0013 179.9687 -0.0206 -0.0115 -180.0008 -0.0193 -180.0085 0.0192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 2 4 6 8 6-31g(d,p) 1 3 5 7 9 10 12 13 6-31g(d,p) 11 6-31+g(d,p) 14 15 6-31+g(d,p) 0.10000e-02 0.10000e-05 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 15 15 15 1.00e+00 60 F Grimme-D2 -0.0071911457 PCM SMD-Coulomb. Total charges None On-the-fly selection DiMethylSulfoxide 46.826000 2.007889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:2.8627,1.1133,6.6851;2.4799,.3745,7.1012;2.5147,1.4561,5.4058;1.891,.9423,4.9477;3.076,2.5513,4.7895;2.8235,2.7685,3.9208;4.0018,3.3241,5.439;4.3794,4.0658,5.023;4.3623,2.9755,6.7283;3.8005,1.8967,7.348;5.4535,2.6885,8.735;5.3131,3.6752,7.6512;4.3077,1.7637,8.739;5.8548,4.8056,7.5399;3.874,1.0479,9.6787; 0.000000 0.930323 0.000000 1.369388 2.011331 0.000000 1.997999 2.303641 0.928896 0.000000 2.388858 3.230751 1.376353 2.004528 0.000000 3.222201 3.995528 2.005736 2.293270 0.930361 0.000000 2.781717 3.712038 2.387885 3.220221 1.369736 2.000503 0.000000 3.712171 4.642490 3.230198 3.994253 2.011737 2.306221 0.930460 0.000000 2.391329 3.232288 2.733351 3.662207 2.365049 3.208241 1.383393 2.024128 0.000000 1.390187 2.030268 2.370559 3.212244 2.738489 3.668823 2.392127 3.231988 1.365085 0.000000 3.659999 4.106847 4.608571 5.484912 4.608503 5.486330 3.657190 4.102388 2.302158 2.298505 0.000000 3.674390 4.384534 4.218681 5.146690 3.802249 4.575598 2.595498 2.816345 1.498448 2.354347 1.472383 0.000000 2.594138 2.820127 3.797327 4.570459 4.211407 5.140771 3.663117 4.371894 2.348266 1.486547 1.472457 2.418258 0.000000 4.828684 5.587196 5.189375 6.111962 4.513114 5.141631 3.168940 3.009801 2.497083 3.566299 2.464001 1.258400 3.617222 0.000000 3.160465 3.006711 4.502429 5.130847 5.176994 6.100606 4.813791 5.571254 3.557958 2.481542 2.465193 3.617281 1.258400 4.755879 0.000000 C8H4NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:-1.3292,1.3837,.0215;-1.3379,2.314,.0254;-2.4985,.6715,-.0029;-3.3099,1.1237,-.0125;-2.4884,-.7048,-.0134;-3.2941,-1.1694,-.0329;-1.3071,-1.3979,.0053;-1.3004,-2.3283,-.0042;-.124,-.6817,.0389;-.1284,.6834,.0385;2.0503,.014,.3361;1.2809,-1.2025,.0262;1.2595,1.2156,.0215;1.7034,-2.368,-.19;1.6592,2.3877,-.2027; 1.6771768 1.2413485 0.7191994 -19.24921 -19.24872 -14.40339 -10.39386 -10.39309 -10.29369 -10.29303 -10.27803 -10.27720 -10.27386 -10.27323 -1.11336 -1.10556 -0.98758 -0.93865 -0.86300 -0.84163 -0.73979 -0.72251 -0.65707 -0.65502 -0.56875 -0.56265 -0.54461 -0.53213 -0.51403 -0.50521 -0.49784 -0.45190 -0.44557 -0.44504 -0.43863 -0.37642 -0.33784 -0.33055 -0.31883 -0.31219 -0.28164 0.00597 0.05782 0.12868 0.14823 0.15850 0.16812 0.17843 0.19016 0.22058 0.23671 0.24934 0.25003 0.27194 0.27575 0.28432 0.29118 0.29467 0.32270 0.32501 0.34963 0.35819 0.36422 0.37421 0.38431 0.40728 0.42720 0.45012 0.47828 0.52490 0.54994 0.57020 0.61838 0.65949 0.68425 0.68791 0.69137 0.70255 0.70914 0.72036 0.74026 0.75143 0.76780 0.77872 0.77942 0.83538 0.85117 0.86921 0.89301 0.91232 0.95692 0.97550 1.00330 1.00695 1.02995 1.05496 1.06707 1.07481 1.08690 1.10442 1.12996 1.13825 1.14648 1.17855 1.23714 1.24256 1.24530 1.26359 1.27395 1.28695 1.30125 1.33430 1.34015 1.36586 1.37691 1.37870 1.42290 1.46385 1.48637 1.50049 1.51069 1.55643 1.57366 1.59078 1.59254 1.60141 1.61571 1.77377 1.82390 1.84025 1.85302 1.86345 1.87320 1.88993 1.94152 1.96228 2.00194 2.02886 2.04801 2.06888 2.08049 2.09484 2.09687 2.12311 2.12849 2.15474 2.16263 2.16686 2.23394 2.24594 2.26139 2.33225 2.33491 2.39640 2.40754 2.43014 2.48787 2.49723 2.58354 2.59438 2.59887 2.62154 2.62355 2.65551 2.66218 2.70868 2.73923 2.74086 2.78085 2.79656 2.82894 2.87006 2.89900 2.94054 2.95851 3.04580 3.08335 3.12688 3.13529 3.24367 3.25418 3.37684 3.40606 3.51446 3.74876 3.85849 3.92841 4.08599 4.44338 1-A. -14.0373 -0.1084 -0.1720 14.0388 -86.1379 -83.4254 -65.3380 0.0161 -1.1532 0.1211 -7.8374 -5.1250 12.9624 0.0161 -1.1532 0.1211 -104.1697 -1.1034 -3.2813 -57.4850 0.2118 -5.2798 -1.1672 -0.0607 6.7450 -0.0773 -1228.5381 -943.6505 -76.1798 0.8264 -15.2768 -0.1187 1.0014 -6.9004 -0.0567 -384.2981 -216.7299 -147.2776 0.1982 10.0133 -0.2157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:2.8472,1.1057,6.7157;2.4011,.2448,7.2046;2.5042,1.4478,5.4021;1.7811,.8443,4.8615;3.0784,2.5551,4.7743;2.7935,2.7966,3.7547;4.0141,3.3561,5.4399;4.461,4.2174,4.9525;4.3436,3.0064,6.7377;3.7731,1.9062,7.3614;5.2591,2.8866,8.907;5.2895,3.6145,7.7488;4.3764,1.8535,8.7471;5.9753,4.618,7.5358;4.0971,.9959,9.5892; 0.000000 1.085882 0.000000 1.400108 2.169494 0.000000 2.154769 2.496772 1.085908 0.000000 2.433757 3.420854 1.396406 2.148757 0.000000 3.410273 4.309024 2.148755 2.462003 1.085907 0.000000 2.837908 3.923790 2.433758 3.410276 1.400109 2.154770 0.000000 3.923789 5.009671 3.420853 4.309025 2.169493 2.496770 1.085881 0.000000 2.419191 3.408510 2.756219 3.842021 2.378925 3.368261 1.383834 2.160377 0.000000 1.383835 2.160378 2.378924 3.368261 2.756216 3.842017 2.419187 3.408507 1.387457 0.000000 3.713593 4.248051 4.684479 5.712580 4.684478 5.712578 3.713590 4.248049 2.357608 2.357610 0.000000 3.650503 4.471469 4.237893 5.321566 3.854706 4.780347 2.650297 2.978112 1.512210 2.316869 1.368255 0.000000 2.650294 2.978112 3.854700 4.780343 4.237883 5.321555 3.650491 4.471457 2.316858 1.512204 1.368253 2.220671 0.000000 4.774305 5.657719 5.162559 6.243712 4.502630 5.266715 3.135495 3.021130 2.428307 3.497733 2.321766 1.233978 3.415551 0.000000 3.135482 3.021118 4.502616 5.266702 5.162543 6.243694 4.774288 5.657704 3.497719 2.428294 2.321762 3.415550 1.233977 4.567667 0.000000 C8H4NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:-1.3237,1.4189,0;-1.3229,2.5048,-.0001;-2.5241,.6982,.0001;-3.4703,1.231,.0002;-2.5241,-.6982,.0001;-3.4703,-1.231,.0003;-1.3237,-1.419,0;-1.3229,-2.5048,-.0001;-.1451,-.6937,-.0002;-.1451,.6937,-.0002;2.1081,0,.0003;1.3086,-1.1103,0;1.3085,1.1103,0;1.6902,-2.2838,0;1.6901,2.2838,0; 1.7812776 1.2109255 0.7208717 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= 196 196 196 196 196 MxSgAt= 15 MxSgA2= 15. 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= 186 RedAO= T EigKep= 3.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 196 196 196 196 196 MxSgAt= 15 MxSgA2= 15. 1 -5.52269331e+00 -4.26386026e-02 -6.76765888e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 6 1 6 1 6 1 6 6 7 6 6 8 8 0.074833209 0.128363803 -0.051445806 -0.070850516 -0.136160191 0.077690600 0.101211307 0.084468655 0.069309847 -0.117159413 -0.096415530 -0.086258733 0.037560133 -0.038461407 0.136502233 -0.046745116 0.040005471 -0.160728463 -0.053588769 -0.118728253 0.082177952 0.069807034 0.137227497 -0.076236653 0.003145273 0.032193401 -0.019553072 -0.030457370 -0.026559311 0.002531978 -0.026147707 0.021703784 0.013453075 0.008284118 -0.037189112 0.041893062 0.046314038 0.032052716 0.005664931 -0.018785506 -0.049936707 0.003896165 0.022579285 0.027435182 -0.038897116 0.160728463 0.071148776 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) Closed 1 1 1 -512.469314736400 -512.469317859114 -0.000003122713 -512.469318086345 -0.000000227232 -512.469318094182 -0.000000007836 -512.469318100095 -0.000000005913 -512.469318100351 -0.000000000256 -512.469318100358 -0.000000000008 -512.469318100365 -0.000000000006 -512.469318100 8 5.090660792999e+02 -2.290403749219e+03 7.281328201292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589848297 LenY= 8589809047 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 /home/support/apps/apps/gaussian/g16/l716.exe) PT5533.600S 2023-07-25T09:26:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C H C H C H C C N C C O O -0.112139 0.127853 -0.106669 0.126634 -0.107871 0.127279 -0.112837 0.127888 -0.022024 -0.019916 -0.840810 0.582241 0.580414 -0.674623 -0.675420 -1.00000 -19.22997 -19.22993 -14.40012 -10.37738 -10.37737 -10.30011 -10.30011 -10.29889 -10.29844 -10.29358 -10.29306 -1.12271 -1.10778 -0.99703 -0.94672 -0.84681 -0.84267 -0.71718 -0.70950 -0.65483 -0.63095 -0.56473 -0.54501 -0.53662 -0.51837 -0.51669 -0.50008 -0.48364 -0.44494 -0.44317 -0.43896 -0.42586 -0.36592 -0.32986 -0.32928 -0.32187 -0.31179 -0.30063 0.01797 0.05617 0.12711 0.15000 0.16717 0.17394 0.17823 0.19863 0.21756 0.22578 0.22884 0.25364 0.25693 0.26962 0.27642 0.27871 0.30079 0.30740 0.31458 0.34076 0.35387 0.37031 0.38265 0.41872 0.42894 0.43973 0.44300 0.50461 0.54173 0.56635 0.59896 0.61427 0.66064 0.67693 0.69004 0.69387 0.69642 0.70173 0.70510 0.72360 0.76294 0.76376 0.77256 0.80800 0.83614 0.84034 0.89582 0.89910 0.90517 0.91366 0.92235 0.93606 0.95599 0.99885 1.03650 1.03946 1.06020 1.08763 1.09659 1.10929 1.12098 1.13123 1.16638 1.22381 1.26778 1.27453 1.28085 1.28335 1.28588 1.32565 1.33259 1.37486 1.39105 1.40263 1.41012 1.42414 1.43336 1.47052 1.49376 1.50067 1.51202 1.52929 1.53211 1.54888 1.63812 1.69077 1.75016 1.83284 1.84829 1.85483 1.88075 1.89238 1.93021 1.93079 1.94618 1.96771 2.02113 2.02755 2.02893 2.04914 2.05683 2.08077 2.10700 2.13220 2.14308 2.14725 2.20853 2.23347 2.24196 2.24766 2.31585 2.32472 2.38292 2.38894 2.43226 2.48337 2.50684 2.51429 2.52289 2.53890 2.57089 2.61395 2.64858 2.65075 2.65381 2.67298 2.67858 2.73954 2.79495 2.82127 2.83030 2.84943 2.86974 2.87463 2.96946 2.98094 3.07468 3.17390 3.20645 3.29323 3.32485 3.33637 3.34079 3.35155 3.45429 3.51780 3.60592 3.98504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C H C H C H C C N C C O O -0.175311 0.166467 -0.153161 0.159485 -0.153161 0.159485 -0.175313 0.166466 -0.015512 -0.015509 -0.763202 0.588534 0.588531 -0.688899 -0.688899 -1.00000 -5.22648363e+00 -3.92035665e-05 -3.96519843e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.2844 -0.0001 -0.0010 13.2844 -85.0823 -83.9029 -64.9801 0.0000 -0.0043 -0.0001 -7.0939 -5.9145 13.0083 0.0000 -0.0043 -0.0001 -96.4825 -0.0011 -0.0014 -57.7441 0.0003 -0.0048 4.1677 0.0000 0.0008 -0.0000 -1250.8810 -905.5958 -66.8813 0.0009 -0.0383 -0.0002 -0.0003 -0.0051 0.0000 -387.2937 -221.5434 -143.6164 -0.0005 -0.0017 -0.0001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -512.4693181 3.387E-9 1.38E-5 3.0485514,0.2793815,-3.327933,-6.1085675,-3.9647643,2.6620602 C01 [X(C8H4N1O2)] -2.7846118 -0.9986826 -4.3086775 -0.000019584 -0.000008452 0.000013815 0.000007141 0.000004725 -0.000005244 -0.000011292 -0.000017797 0.000001774 0.000006627 0.000006658 0.000004407 0.000006835 0.000012244 -0.000015292 0.000000874 -0.000002073 0.000009449 -0.000004043 0.000025596 -0.000006374 0.000000238 -0.000009651 0.000002568 0.000021635 0.000012039 0.000007357 0.000010127 -0.000009872 0.000019840 -0.000047096 0.000009431 -0.000030532 0.000018331 -0.000016936 0.000004077 0.000023799 -0.000006881 -0.000001682 -0.000004932 0.000004821 -0.000005648 -0.000008660 -0.000003851 0.000001484 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:2.8472,1.1057,6.7157;2.4011,.2448,7.2046;2.5042,1.4478,5.4021;1.7811,.8443,4.8615;3.0784,2.5551,4.7743;2.7935,2.7966,3.7547;4.0141,3.3561,5.4399;4.461,4.2174,4.9525;4.3436,3.0064,6.7377;3.7731,1.9062,7.3614;5.2591,2.8866,8.907;5.2895,3.6145,7.7488;4.3764,1.8535,8.7471;5.9753,4.618,7.5358;4.0971,.9959,9.5892; Gaussian 16 GINC-DALTON-N05 MUMA AWUYEX ES64L-G16RevC.01 39 C1[X(C8H4NO2)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:2.8472,1.1057,6.7157;2.4011,.2448,7.2046;2.5042,1.4478,5.4021;1.7811,.8443,4.8615;3.0784,2.5551,4.7743;2.7935,2.7966,3.7547;4.0141,3.3561,5.4399;4.461,4.2174,4.9525;4.3436,3.0064,6.7377;3.7731,1.9062,7.3614;5.2591,2.8866,8.907;5.2895,3.6145,7.7488;4.3764,1.8535,8.7471;5.9753,4.618,7.5358;4.0971,.9959,9.5892; AWUYEX Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 12 1 12 1 12 1 12 1 12 12 14 12 12 16 16 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 15.9949146 15.9949146 0 1 0 1 0 1 0 1 0 0 2 0 0 0 0 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 5.6000000 5.6000000 (Enter /home/support/apps/apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "phthalimide-anion.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 13 2 3 10 4 5 6 7 8 9 10 12 13 12 13 14 15 1.0859 1.4001 1.3838 1.0859 1.3964 1.0859 1.4001 1.0859 1.3838 1.3875 1.5122 1.5122 1.3683 1.3683 1.234 1.234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 12 9 9 11 10 10 11 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 12 12 12 13 13 13 3 10 10 4 5 5 6 7 7 8 9 9 10 12 12 9 13 13 13 11 14 14 11 15 15 121.0261 121.5625 117.4114 119.6339 120.9829 119.3832 119.3832 120.9829 119.6339 121.0259 117.4115 121.5626 121.6055 132.4027 105.9918 121.6058 132.4029 105.9914 108.4851 109.7655 124.0046 126.2298 109.7662 124.004 126.2298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 12 12 7 7 10 10 1 1 9 9 13 13 12 12 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 13 13 4 5 4 5 9 13 9 13 6 7 6 7 8 9 8 9 10 12 10 12 1 13 1 13 11 14 11 14 11 15 11 15 9 14 10 15 -0.0042 179.9982 -179.9995 0.0029 -179.9982 0.0242 -0.0029 -179.9806 179.9967 0.0002 -0.001 -179.9975 -179.9978 -0.0033 0.0057 -179.9997 0.0033 179.9809 179.9978 -0.0246 -0.0002 179.9826 -179.983 -0.0002 -179.9683 0.0211 0.0119 -179.9987 179.9687 -0.0206 -0.0115 179.9992 -0.0193 179.9915 0.0192 -179.9918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00878 0.01415 0.01659 0.01754 0.01804 0.02012 0.02384 0.02620 0.02911 0.03094 0.05826 0.06272 0.10731 0.10761 0.12106 0.12363 0.15765 0.18654 0.19095 0.19647 0.21668 0.22219 0.24720 0.26237 0.27767 0.32977 0.35896 0.36404 0.36738 0.36807 0.36890 0.37062 0.42550 0.43301 0.49173 0.49419 0.52625 0.77364 0.80826 Angle between quadratic step and forces= 67.45 degrees. 1 2 0.00012905 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.05202 2.64582 2.61507 2.05207 2.63882 2.05207 2.64582 2.05202 2.61507 2.62191 2.85766 2.85765 2.58563 2.58562 2.33188 2.33188 2.11230 2.12167 2.04922 2.08801 2.11155 2.08363 2.08363 2.11155 2.08801 2.11230 2.04922 2.12167 2.12242 2.31086 1.84991 2.12242 2.31087 1.84990 1.89342 1.91577 2.16429 2.20313 1.91578 2.16428 2.20313 -0.00007 3.14156 -3.14158 0.00005 -3.14156 0.00042 -0.00005 -3.14125 3.14153 0.00000 -0.00002 -3.14155 -3.14155 -0.00006 0.00010 -3.14159 0.00006 3.14126 3.14155 -0.00043 -0.00000 3.14129 -3.14130 -0.00000 -3.14104 0.00037 0.00021 -3.14157 3.14105 -0.00036 -0.00020 3.14158 -0.00034 3.14145 0.00033 -3.14145 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00002 0.00004 -0.00004 -0.00000 0.00004 0.00007 0.00003 -0.00001 -0.00005 -0.00003 -0.00042 0.00005 -0.00034 0.00006 -0.00000 0.00002 -0.00004 -0.00004 0.00006 -0.00010 -0.00000 -0.00006 0.00033 0.00004 0.00043 0.00000 0.00030 -0.00030 0.00000 -0.00055 -0.00037 -0.00021 -0.00002 0.00055 0.00036 0.00020 0.00001 0.00034 0.00015 -0.00033 -0.00014 -0.00003 0.00000 0.00001 -0.00003 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00004 -0.00006 -0.00005 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00002 0.00004 -0.00004 -0.00000 0.00004 0.00007 0.00003 -0.00001 -0.00005 -0.00003 -0.00042 0.00005 -0.00034 0.00006 -0.00000 0.00002 -0.00004 -0.00004 0.00006 -0.00010 -0.00000 -0.00006 0.00033 0.00004 0.00043 0.00000 0.00030 -0.00030 0.00000 -0.00055 -0.00037 -0.00021 -0.00002 0.00055 0.00036 0.00020 0.00001 0.00034 0.00015 -0.00033 -0.00014 2.05199 2.64583 2.61508 2.05204 2.63886 2.05204 2.64583 2.05199 2.61508 2.62195 2.85760 2.85760 2.58558 2.58558 2.33189 2.33189 2.11232 2.12167 2.04919 2.08802 2.11156 2.08360 2.08361 2.11156 2.08802 2.11232 2.04919 2.12167 2.12243 2.31085 1.84990 2.12243 2.31085 1.84990 1.89349 1.91574 2.16427 2.20317 1.91574 2.16427 2.20317 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 -3.14159 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 -0.00000 3.14159 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.000590 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.855398e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 5 5 7 7 9 9 10 11 11 12 13 2 3 10 4 5 6 7 8 9 10 12 13 12 13 14 15 1.0859 1.4001 1.3838 1.0859 1.3964 1.0859 1.4001 1.0859 1.3838 1.3875 1.5122 1.5122 1.3683 1.3683 1.234 1.234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 3 3 6 5 5 8 7 7 10 1 1 9 12 9 9 11 10 10 11 1 1 1 3 3 3 5 5 5 7 7 7 9 9 9 10 10 10 11 12 12 12 13 13 13 3 10 10 4 5 5 6 7 7 8 9 9 10 12 12 9 13 13 13 11 14 14 11 15 15 121.0261 121.5625 117.4114 119.6339 120.9829 119.3832 119.3832 120.9829 119.6339 121.0259 117.4115 121.5626 121.6055 132.4027 105.9918 121.6058 132.4029 105.9914 108.4851 109.7655 124.0046 126.2298 109.7662 124.004 126.2298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 10 10 2 2 3 3 1 1 4 4 3 3 6 6 5 5 8 8 7 7 12 12 7 7 10 10 1 1 9 9 13 13 12 1 1 1 1 1 1 1 1 3 3 3 3 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 13 4 5 4 5 9 13 9 13 6 7 6 7 8 9 8 9 10 12 10 12 1 13 1 13 11 14 11 14 11 15 11 15 9 14 10 -0.0042 -180.0018 180.0005 0.0029 180.0018 0.0242 -0.0029 -179.9806 179.9967 0.0002 -0.001 -179.9975 180.0022 -0.0033 0.0057 -179.9997 0.0033 179.9809 -180.0022 -0.0246 -0.0002 179.9826 -179.983 -0.0002 -179.9683 0.0211 0.0119 180.0013 179.9687 -0.0206 -0.0115 -180.0008 -0.0193 179.9915 0.0192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0069829216 PCM SMD-Coulomb. Total charges None Matrix inversion DiMethylSulfoxide 46.826000 2.007889 0.000000 1.085882 0.000000 1.400108 2.169494 0.000000 2.154769 2.496772 1.085908 0.000000 2.433757 3.420854 1.396406 2.148757 0.000000 3.410273 4.309024 2.148755 2.462003 1.085907 0.000000 2.837908 3.923790 2.433758 3.410276 1.400109 2.154770 0.000000 3.923789 5.009671 3.420853 4.309025 2.169493 2.496770 1.085881 0.000000 2.419191 3.408510 2.756219 3.842021 2.378925 3.368261 1.383834 2.160377 0.000000 1.383835 2.160378 2.378924 3.368261 2.756216 3.842017 2.419187 3.408507 1.387457 0.000000 3.713593 4.248051 4.684479 5.712580 4.684478 5.712578 3.713590 4.248049 2.357608 2.357610 0.000000 3.650503 4.471469 4.237893 5.321566 3.854706 4.780347 2.650297 2.978112 1.512210 2.316869 1.368255 0.000000 2.650294 2.978112 3.854700 4.780343 4.237883 5.321555 3.650491 4.471457 2.316858 1.512204 1.368253 2.220671 0.000000 4.774305 5.657719 5.162559 6.243712 4.502630 5.266715 3.135495 3.021130 2.428307 3.497733 2.321766 1.233978 3.415551 0.000000 3.135482 3.021118 4.502616 5.266702 5.162543 6.243694 4.774288 5.657704 3.497719 2.428294 2.321762 3.415550 1.233977 4.567667 0.000000 C8H4NO2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;3;5;7;9;10;12;13;11;14;15;2;4;6;8/rA:15nC0H0C0H0C0H0C0H0C0C0N0C0C0O0O0/rB:;;;;;;;;;;;;;;/rC:-1.3237,1.4189,0;-1.3229,2.5048,-.0001;-2.5241,.6982,.0001;-3.4703,1.231,.0002;-2.5241,-.6982,.0001;-3.4703,-1.231,.0003;-1.3237,-1.419,0;-1.3229,-2.5048,-.0001;-.1451,-.6937,-.0002;-.1451,.6937,-.0002;2.1081,0,.0003;1.3086,-1.1103,0;1.3085,1.1103,0;1.6902,-2.2838,0;1.6901,2.2838,0; 1.7812776 1.2109255 0.7208717 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= 186 RedAO= T EigKep= 3.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 196 196 196 196 196 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -512.469318100364 -512.469318100 1 5.090660787859e+02 -2.290403746104e+03 7.281328175281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589848297 LenY= 8589809047 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= 15. Will process 16 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) 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. 4513 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=338473250. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.17D-14 2.08D-09 XBig12= 8.03D+01 5.41D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.17D-14 2.08D-09 XBig12= 1.40D+01 7.91D-01. 45 vectors produced by pass 2 Test12= 1.17D-14 2.08D-09 XBig12= 4.31D-01 1.42D-01. 45 vectors produced by pass 3 Test12= 1.17D-14 2.08D-09 XBig12= 6.80D-03 1.65D-02. 45 vectors produced by pass 4 Test12= 1.17D-14 2.08D-09 XBig12= 5.34D-05 1.44D-03. 45 vectors produced by pass 5 Test12= 1.17D-14 2.08D-09 XBig12= 3.95D-07 1.19D-04. 45 vectors produced by pass 6 Test12= 1.17D-14 2.08D-09 XBig12= 2.36D-09 1.01D-05. 25 vectors produced by pass 7 Test12= 1.17D-14 2.08D-09 XBig12= 1.29D-11 6.16D-07. 3 vectors produced by pass 8 Test12= 1.17D-14 2.08D-09 XBig12= 5.96D-14 3.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 343 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.940 -0.000 185.014 -0.004 -0.000 54.343 130.227 -0.000 157.258 -0.004 -0.000 51.821 (Enter /home/support/apps/apps/gaussian/g16/l716.exe) PT1858.400S 2023-07-25T09:27:33.000 -19.22997 -19.22993 -14.40012 -10.37738 -10.37737 -10.30011 -10.30011 -10.29889 -10.29844 -10.29358 -10.29306 -1.12271 -1.10778 -0.99703 -0.94672 -0.84681 -0.84267 -0.71718 -0.70950 -0.65483 -0.63095 -0.56473 -0.54501 -0.53662 -0.51837 -0.51669 -0.50008 -0.48364 -0.44494 -0.44317 -0.43896 -0.42586 -0.36592 -0.32986 -0.32928 -0.32187 -0.31179 -0.30063 0.01797 0.05617 0.12711 0.15000 0.16717 0.17394 0.17823 0.19863 0.21756 0.22578 0.22884 0.25364 0.25693 0.26962 0.27642 0.27871 0.30079 0.30740 0.31458 0.34076 0.35387 0.37031 0.38265 0.41872 0.42894 0.43973 0.44300 0.50461 0.54173 0.56635 0.59896 0.61427 0.66064 0.67693 0.69004 0.69387 0.69642 0.70173 0.70510 0.72360 0.76294 0.76376 0.77256 0.80800 0.83614 0.84034 0.89582 0.89910 0.90517 0.91366 0.92235 0.93606 0.95599 0.99885 1.03650 1.03946 1.06020 1.08763 1.09659 1.10929 1.12098 1.13123 1.16638 1.22381 1.26778 1.27453 1.28085 1.28335 1.28588 1.32565 1.33259 1.37486 1.39105 1.40263 1.41012 1.42414 1.43336 1.47052 1.49376 1.50067 1.51202 1.52929 1.53211 1.54888 1.63812 1.69077 1.75016 1.83284 1.84829 1.85483 1.88075 1.89238 1.93021 1.93079 1.94618 1.96771 2.02113 2.02755 2.02893 2.04914 2.05683 2.08077 2.10700 2.13220 2.14308 2.14725 2.20853 2.23347 2.24196 2.24766 2.31585 2.32472 2.38292 2.38894 2.43226 2.48337 2.50684 2.51429 2.52289 2.53890 2.57089 2.61395 2.64858 2.65075 2.65381 2.67298 2.67858 2.73954 2.79495 2.82127 2.83030 2.84943 2.86974 2.87463 2.96946 2.98094 3.07468 3.17390 3.20645 3.29323 3.32485 3.33637 3.34079 3.35155 3.45429 3.51780 3.60592 3.98504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C H C H C H C C N C C O O -0.175311 0.166467 -0.153161 0.159485 -0.153161 0.159485 -0.175313 0.166466 -0.015512 -0.015509 -0.763202 0.588534 0.588531 -0.688899 -0.688899 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 5 7 9 10 11 12 13 14 15 C C C C C C N C C O O -0.008844 0.006324 0.006324 -0.008847 -0.015512 -0.015509 -0.763202 0.588534 0.588531 -0.688899 -0.688899 -1.00000 -5.22648335e+00 -3.95360171e-05 -3.96395431e-04 1.74940452e+02 -2.43223098e-04 1.85014392e+02 -4.08065537e-03 -8.98101213e-05 5.43432265e+01 -0.0011 -0.0010 -0.0003 9.5584 18.4128 20.9574 126.4186 177.3871 202.8351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 126.3816 177.3826 202.8347 250.0521 364.0782 421.8448 472.9078 546.6103 568.3215 665.1389 695.3366 700.6770 738.3888 762.5219 813.2883 814.3232 853.6546 918.2588 988.4161 1028.1941 1046.6598 1102.2772 1165.7264 1168.1015 1192.2471 1245.7374 1317.1813 1327.6662 1408.4347 1512.2242 1516.9520 1676.9323 1696.1050 1699.2352 1793.8423 3216.1967 3223.5491 3230.8557 3239.3767 5.0103 7.8296 9.6452 6.9052 11.0269 3.0093 4.9624 7.2255 9.2893 14.0968 4.8043 8.0443 2.2844 6.3322 6.5720 2.0240 8.2734 1.3589 1.4030 1.3130 2.1053 2.9082 2.1113 1.6235 1.7924 3.7434 1.8222 9.4044 6.7160 2.5913 2.7428 9.8888 7.8219 8.7507 12.7624 1.0868 1.0903 1.0951 1.0988 0.0471 0.1451 0.2338 0.2544 0.8612 0.3155 0.6539 1.2720 1.7677 3.6745 1.3686 2.3269 0.7338 2.1692 2.5612 0.7908 3.5522 0.6751 0.8076 0.8178 1.3588 2.0819 1.6904 1.3052 1.5011 3.4227 1.8627 9.7670 7.8494 3.4914 3.7187 16.3842 13.2578 14.8867 24.1964 6.6237 6.6755 6.7349 6.7934 0.0000 7.2822 0.2542 0.6940 18.4710 0.4044 0.0000 31.6794 11.0167 3.5330 0.0000 1.3072 159.0044 0.3001 0.0000 5.2751 20.7927 0.0000 1.3045 0.0000 11.7496 1.6892 77.1915 0.3354 5.1687 435.4462 52.7545 525.2158 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