Gaussian 09 GINC-KIMIK2064 CBGUSER 000074524 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17904.inp" -scrdir="/scratch/" chk=000074524.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 6 8 14 7 8 11 7 9 10 13 11 15 12 16 12 17 18 19 20 1.2542 1.2542 1.3713 1.367 1.0115 1.376 1.3143 1.4212 1.3922 1.3953 1.4051 1.4746 1.3988 1.0847 1.4004 1.0853 1.3967 1.088 1.0945 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 5 5 9 10 10 11 8 8 8 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 14 14 8 2 11 11 7 9 9 6 10 10 4 13 13 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 107.7821 125.9694 126.2485 105.0441 122.1318 118.9331 118.9351 104.3895 132.2941 123.3164 110.8257 130.0025 119.1718 111.9585 121.3089 126.7325 116.748 120.0569 123.195 118.4922 121.0273 120.4804 119.2816 119.4714 121.247 121.0246 117.2543 121.7211 110.704 110.7636 110.7536 107.9931 107.9995 108.5249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 14 6 6 14 14 8 8 7 7 1 1 2 2 3 3 9 9 3 3 7 7 4 4 6 6 3 3 3 4 4 4 6 6 15 15 7 7 16 16 5 5 9 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 7 7 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 7 9 7 9 4 13 4 13 6 10 3 13 9 12 9 12 4 10 4 10 11 15 11 15 12 16 12 16 18 19 20 18 19 20 5 12 5 12 11 17 11 17 10 17 10 17 -0.0098 179.9832 -179.9879 0.0051 0.0159 -179.9245 179.9939 0.0535 0.008 -179.9957 -0.0145 179.922 179.9345 -0.001 -0.0855 179.979 0.0013 -179.9955 -179.9926 0.0106 -179.993 0.0202 -0.0011 -179.9879 179.9941 -0.0075 -0.0099 179.9886 -179.9452 -60.1791 60.2872 0.1238 119.8899 -119.6438 -179.9435 -0.0092 0.0429 179.9772 0.0 179.9925 -179.9985 -0.006 179.944 -0.0481 0.0098 -179.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 111 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3949 LenP2D= 14034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.78D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01411 0.01697 0.01915 0.02050 0.02072 0.02077 0.02099 0.02105 0.02116 0.02126 0.02132 0.02138 0.02380 0.07321 0.07645 0.09788 0.11228 0.15838 0.16000 0.16000 0.16002 0.16040 0.16083 0.21341 0.22581 0.23698 0.23994 0.24919 0.24995 0.25052 0.25205 0.31377 0.34241 0.34298 0.34319 0.35014 0.35350 0.35418 0.35915 0.39265 0.41109 0.41778 0.43858 0.44298 0.45490 0.45750 0.45895 0.47917 0.48543 0.52064 0.60815 0.75122 0.81655 RFO step: Lambda=-8.78703001D-07. 1 2 0.00063798 0.00000033 0.00000429 0.00000428 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.44222 2.44687 2.64895 2.65376 1.92522 2.66143 2.54765 2.79298 2.72523 2.64852 2.67351 2.82763 2.67000 2.06483 2.65394 2.06588 2.69185 2.06446 2.07821 2.08951 2.08953 1.88154 2.20643 2.19522 1.83964 2.15789 2.06406 2.06123 1.82392 2.31597 2.14330 1.92505 2.26604 2.09209 1.95463 2.13922 2.18933 2.01398 2.17610 2.09311 2.06745 2.09686 2.11887 2.05660 2.07031 2.15627 2.09329 2.12150 2.06840 1.89716 1.94954 1.94950 1.89244 1.89235 1.88128 0.00001 -3.14158 3.14155 -0.00004 -0.00001 -3.14149 -3.14155 0.00016 0.00001 3.14158 0.00000 3.14148 -3.14097 0.00063 -0.00095 3.14064 -0.00001 -3.14159 3.14158 0.00001 3.14157 -0.00002 -0.00002 3.14158 -3.14157 0.00003 0.00000 -3.14158 -3.14020 -1.05284 1.05577 0.00152 2.08889 -2.08569 -3.14156 0.00003 0.00003 -3.14157 0.00000 3.14158 3.14159 -0.00002 3.14157 0.00000 -0.00002 -3.14159 0.00004 0.00017 0.00007 0.00014 0.00005 0.00019 0.00021 0.00033 0.00020 0.00007 0.00006 0.00006 0.00004 0.00005 0.00001 0.00003 0.00014 0.00003 0.00003 0.00006 0.00006 0.00002 -0.00003 0.00001 -0.00011 0.00007 -0.00005 -0.00003 -0.00003 0.00007 -0.00005 0.00006 -0.00011 0.00005 0.00006 0.00005 -0.00011 -0.00003 0.00012 -0.00009 -0.00001 -0.00006 0.00007 -0.00005 -0.00002 0.00008 -0.00003 0.00006 -0.00003 -0.00006 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00008 0.00008 0.00000 0.00000 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 -0.00001 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 0.00041 0.00038 0.00025 0.00027 0.00002 0.00029 0.00022 0.00039 0.00028 -0.00017 0.00001 0.00011 0.00003 0.00004 -0.00010 0.00005 0.00001 0.00004 0.00006 0.00006 0.00006 0.00013 0.00007 -0.00020 0.00018 0.00004 0.00010 -0.00021 -0.00002 0.00005 -0.00003 -0.00011 0.00006 0.00005 -0.00019 0.00024 -0.00005 -0.00023 0.00061 -0.00038 0.00009 -0.00007 -0.00002 -0.00024 -0.00020 0.00044 -0.00032 0.00078 -0.00046 -0.00026 0.00004 0.00005 0.00012 0.00011 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00065 -0.00065 0.00067 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00024 -0.00004 -0.00017 -0.00006 0.00007 0.00012 0.00014 0.00062 0.00014 0.00025 0.00004 0.00005 0.00009 0.00007 0.00010 0.00003 0.00022 0.00001 0.00002 0.00009 0.00009 -0.00007 -0.00012 0.00019 -0.00053 0.00013 -0.00025 0.00011 -0.00012 0.00034 -0.00022 0.00032 -0.00064 0.00032 0.00040 0.00016 -0.00055 -0.00005 0.00059 -0.00054 -0.00014 -0.00045 0.00058 -0.00011 -0.00006 0.00017 -0.00008 0.00008 -0.00001 -0.00025 0.00013 0.00012 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00018 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00010 0.00004 -0.00005 -0.00011 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00017 0.00035 0.00009 0.00020 0.00009 0.00042 0.00036 0.00101 0.00042 0.00009 0.00005 0.00016 0.00012 0.00011 0.00000 0.00008 0.00023 0.00005 0.00007 0.00015 0.00015 0.00006 -0.00005 -0.00001 -0.00035 0.00019 -0.00012 -0.00007 -0.00013 0.00039 -0.00026 0.00021 -0.00058 0.00037 0.00021 0.00040 -0.00061 -0.00028 0.00121 -0.00092 -0.00005 -0.00052 0.00057 -0.00035 -0.00026 0.00061 -0.00039 0.00086 -0.00047 -0.00051 0.00017 0.00017 0.00013 0.00013 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00071 -0.00071 0.00084 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 0.00005 -0.00005 -0.00012 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 2.44238 2.44721 2.64904 2.65397 1.92531 2.66184 2.54801 2.79399 2.72566 2.64861 2.67356 2.82779 2.67012 2.06494 2.65394 2.06596 2.69208 2.06451 2.07828 2.08966 2.08968 1.88160 2.20638 2.19521 1.83930 2.15808 2.06395 2.06116 1.82379 2.31636 2.14304 1.92526 2.26547 2.09246 1.95484 2.13962 2.18873 2.01369 2.17731 2.09218 2.06740 2.09635 2.11944 2.05625 2.07005 2.15688 2.09290 2.12236 2.06793 1.89665 1.94971 1.94967 1.89257 1.89247 1.88120 0.00000 -3.14158 3.14156 -0.00003 0.00001 -3.14150 -3.14155 0.00013 0.00001 3.14159 -0.00002 3.14149 3.14150 -0.00008 -0.00011 3.14149 -0.00001 -3.14159 3.14158 0.00000 3.14158 -0.00002 0.00000 3.14158 -3.14157 0.00003 0.00001 -3.14158 -3.14022 -1.05292 1.05582 0.00148 2.08877 -2.08568 -3.14158 0.00000 0.00001 -3.14158 0.00000 3.14158 3.14159 -0.00001 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000069 0.003295 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.083831e-07 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 1 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 6 8 14 7 8 11 7 9 10 13 11 15 12 16 12 17 18 19 20 1.2924 1.2948 1.4018 1.4043 1.0188 1.4084 1.3482 1.478 1.4421 1.4015 1.4148 1.4963 1.4129 1.0927 1.4044 1.0932 1.4245 1.0925 1.0997 1.1057 1.1057 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 11 7 7 12 5 5 9 10 10 11 8 8 8 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 14 14 8 2 11 11 7 9 9 6 10 10 4 13 13 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 107.8042 126.4189 125.777 105.4036 123.638 118.2621 118.0998 104.5028 132.6954 122.8018 110.2973 129.8348 119.8679 111.9921 122.5685 125.4394 115.3924 124.6815 119.9261 118.456 120.1415 121.4025 117.8347 118.6202 123.5451 119.9368 121.5528 118.5104 108.6992 111.7004 111.6982 108.429 108.4234 107.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 14 14 6 6 14 14 8 8 7 7 1 1 2 2 3 3 9 9 3 3 7 7 4 4 6 6 3 3 3 4 4 4 6 6 15 15 7 7 16 16 5 5 9 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 8 8 8 8 7 7 8 8 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 7 9 7 9 4 13 4 13 6 10 3 13 9 12 9 12 4 10 4 10 11 15 11 15 12 16 12 16 18 19 20 18 19 20 5 12 5 12 11 17 11 17 10 17 10 0.0007 -179.9993 179.9975 -0.0024 -0.0005 -179.994 -179.9974 0.0091 0.0003 179.9992 0.0001 179.9934 180.0357 0.036 -0.0546 179.9457 -0.0006 -179.9996 179.9993 0.0003 179.9989 -0.0009 -0.0011 179.9991 -179.9987 0.0018 0.0001 -179.9994 -179.92 -60.323 60.4911 0.0873 119.6844 -119.5015 -179.9982 0.0015 0.0016 -179.9987 0.0002 179.9991 179.9998 -0.0014 179.9986 -0.0002 -0.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195290 0.000000 6.013110 5.177015 0.000000 6.308756 6.238705 2.222580 0.000000 1.254209 1.254187 4.948387 5.570630 0.000000 4.685030 4.106538 1.371321 2.278943 3.686040 0.000000 4.933778 4.950528 2.183490 1.375961 4.211962 1.392197 0.000000 6.809192 6.303831 1.367021 1.314313 5.880579 2.212302 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1.15908 0.83108 0.83228 0.71291 0.99228 1.01139 1.15527 0.08486 0.18814 0.45431 1.15971 0.83031 0.88683 0.73428 0.97498 1.08568 0.89132 0.00558 0.15680 0.28740 1.15952 0.83050 0.89751 0.58444 1.02472 0.96604 0.98166 0.16355 0.05995 0.30673 1.17422 0.81392 0.76173 0.24613 0.89344 0.90965 0.84498 -0.13858 -0.05551 0.20772 1.17427 0.81385 0.76750 0.36346 0.88736 0.93482 0.81607 -0.04778 0.10604 0.21329 1.17437 0.81407 0.78256 0.26153 0.91438 0.85477 0.80130 -0.09025 0.13654 0.19287 1.17427 0.81405 0.74418 0.57904 0.90797 0.96368 0.78093 0.14209 0.20204 0.21661 1.17435 0.81404 0.75183 0.56162 0.91553 0.95591 0.75568 -0.03640 0.17325 0.22822 1.17427 0.81396 0.76838 0.30792 0.80616 0.95320 0.86763 -0.09445 -0.24665 0.22297 1.17433 0.81407 0.75227 0.54557 0.95049 0.92508 0.76189 0.15694 0.08955 0.22495 1.17410 0.81433 0.72470 0.69811 0.88184 0.95599 0.93758 0.15854 0.25028 0.18695 0.49231 0.18675 0.51001 0.20049 0.51512 0.22365 0.50968 0.20176 0.50631 0.21385 0.50969 0.24869 0.50965 0.24862 6.4366 2.5194 0.0015 6.9121 -86.2610 -68.5365 -74.9793 15.0929 -0.0006 -0.0045 -9.6687 8.0558 1.6129 15.0929 -0.0006 -0.0045 119.8008 -1.0891 -0.0042 7.7124 17.9267 0.0322 -8.8742 2.1757 -0.0092 0.0079 -3014.4724 -498.4002 -80.1561 92.0651 -0.0877 42.0181 -0.0283 0.0076 0.0096 -605.3741 -473.6865 -114.3163 -0.0372 -0.0246 -5.6360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280508 0.000000 6.120185 5.244812 0.000000 6.405039 6.335184 2.282009 0.000000 1.292366 1.294827 5.027996 5.656791 0.000000 4.758289 4.148108 1.401763 2.339305 3.732634 0.000000 4.997685 5.021447 2.248817 1.408367 4.267198 1.442131 0.000000 6.927079 6.400912 1.404310 1.348158 5.979104 2.267339 2.193099 0.000000 3.641672 2.749663 2.567815 3.671604 2.476048 1.401538 2.496790 3.652437 0.000000 4.178775 4.827435 3.593798 2.556899 3.788110 2.472529 1.414759 3.582874 2.906356 0.000000 2.379815 2.379868 3.751016 4.179955 1.477981 2.378846 2.789402 4.566339 1.412901 2.449115 0.000000 2.774512 3.660399 4.168971 3.779102 2.496087 2.802165 2.422259 4.565814 2.499947 1.404405 1.424468 0.000000 8.413120 7.767883 2.544277 2.529013 7.433245 3.701156 3.653452 1.496320 5.043200 5.003684 6.043856 6.052548 0.000000 6.606114 5.394111 1.018784 3.253641 5.417903 2.167611 3.242971 2.163991 2.964450 4.543119 4.311060 4.961831 2.838849 0.000000 3.957743 2.397855 2.976730 4.552905 2.672472 2.213820 3.510053 4.272439 1.092660 3.998039 2.174987 3.477172 5.519917 3.003015 0.000000 4.848490 5.801893 4.427020 2.869096 4.677421 3.466243 2.179427 4.114956 3.999512 1.093214 3.450609 2.183441 5.397538 5.421579 5.091252 0.000000 2.410345 3.962055 5.261013 4.718410 2.675239 3.893231 3.428291 5.607190 3.464678 2.184388 2.169834 1.092467 7.080921 6.048940 4.341640 2.545693 0.000000 8.930282 8.521154 3.425873 2.631225 8.053511 4.378742 3.976610 2.122153 5.771695 5.185162 6.609710 6.391604 1.099740 3.876847 6.375869 5.357709 7.349180 0.000000 8.828195 8.034551 2.886808 3.255596 7.798637 4.126850 4.259333 2.164514 5.381959 5.617322 6.465461 6.586821 1.105723 2.940827 5.737907 6.063278 7.628454 1.789101 0.000000 8.828192 8.035158 2.887853 3.254617 7.799055 4.127284 4.258830 2.164495 5.382633 5.616556 6.465678 6.586440 1.105733 2.942777 5.739053 6.062074 7.627929 1.789047 1.786716 0.000000 2.4559613 0.4291121 0.3661395 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 142 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3927 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.29D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.581998048732 -622.694321004102 -0.112322955371 -622.844750794087 -0.150429789985 -622.197760047378 0.646990746709 -622.835153846010 -0.637393798632 -622.895911389662 -0.060757543652 -622.900918823498 -0.005007433836 -622.901636391595 -0.000717568097 -622.901682454056 -0.000046062461 -622.901685678566 -0.000003224510 -622.901662273754 0.000023404812 -622.901661434087 0.000000839667 -622.901662419469 -0.000000985382 -622.901662433158 -0.000000013689 -622.901662457111 -0.000000023953 -622.901662459814 -0.000000002703 -622.901662459871 -0.000000000058 -622.901662459891 -0.000000000020 -622.901662459885 0.000000000007 -622.901662460 19 6.211965926415e+02 -2.945041360267e+03 9.557215763465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.53234311e+00 9.91191149e-01 5.77093642e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.032739492 -0.041129256 -0.000049529 -0.006427354 0.054278710 0.000002387 -0.002302017 0.033005219 0.000003426 0.013405429 -0.035545673 0.000014652 0.002230450 -0.001425960 0.000084371 -0.027592584 0.020655205 0.000016774 -0.014253225 -0.037217549 -0.000018946 0.028104376 0.009498230 0.000029921 0.008167359 0.012671705 -0.000004883 -0.004371294 -0.001963459 0.000012088 0.023632615 0.003381082 -0.000076651 0.007010509 -0.029081194 0.000006504 0.008771203 -0.001517671 -0.000029983 0.001746730 0.006087422 0.000000222 -0.007902412 0.004185554 0.000004075 0.002428007 -0.004820904 0.000001891 -0.006667596 0.002490310 0.000001429 0.000275801 -0.003613977 0.000004649 0.003246266 0.005053997 -0.005058448 0.003237228 0.005008209 0.005056052 0.054278710 0.015320077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.916411595663 -622.916931267475 -0.000519671813 -622.916853391606 0.000077875870 -622.916946282816 -0.000092891210 -622.916951405101 -0.000005122285 -622.916954730061 -0.000003324961 -622.916887423916 0.000067306146 -622.916887528731 -0.000000104815 -622.916887417441 0.000000111290 -622.916887526564 -0.000000109123 -622.916887559175 -0.000000032611 -622.916887559466 -0.000000000291 -622.916887559543 -0.000000000077 -622.916887559567 -0.000000000024 -622.916887560 14 6.201724241389e+02 -2.916680680577e+03 9.422756252227e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794599 -18.793870 -14.205916 -14.079418 -14.011412 -10.001252 -9.976515 -9.975504 -9.957643 -9.946140 -9.933043 -9.932147 -9.927648 -1.103129 -0.963668 -0.947271 -0.832777 -0.813400 -0.743927 -0.713554 -0.691584 -0.628644 -0.599991 -0.572230 -0.547191 -0.513472 -0.481264 -0.469958 -0.463451 -0.444867 -0.434704 -0.424540 -0.419977 -0.400048 -0.387526 -0.384204 -0.366997 -0.344941 -0.326613 -0.299297 -0.263172 -0.252793 -0.241523 -0.237216 -0.232609 -0.231543 -0.133393 -0.070169 -0.037896 -0.012037 0.026981 0.054956 0.077909 0.090964 0.100878 0.114938 0.123514 0.130344 0.137427 0.149513 0.152303 0.160989 0.169072 0.182528 0.192687 0.214915 0.227618 0.232118 0.237295 0.249918 0.266134 0.286358 0.300202 0.302616 0.308685 0.315979 0.329596 0.333216 0.353972 0.354811 0.364027 0.374852 0.383033 0.391205 0.396596 0.417957 0.421430 0.448252 0.456165 0.472737 0.483993 0.518642 0.520022 0.536118 0.559677 0.569863 0.584072 0.599411 0.614499 0.615171 0.635296 0.675755 0.681619 0.682050 0.696031 0.738458 0.775376 0.802166 0.826784 0.864180 0.881003 0.883140 0.891664 0.928534 0.934539 0.980443 1.020591 1.035036 1.045923 1.070760 1.102498 1.120397 1.199256 1.250638 1.278160 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13276 0.85883 0.99099 0.92956 1.13909 1.10539 1.04204 0.32893 0.31093 0.37335 1.13275 0.85884 0.98986 0.92980 1.35044 0.89005 1.04780 0.44568 0.19673 0.37785 1.15915 0.83109 0.82878 0.74081 0.97374 0.99878 1.14948 0.10848 0.20100 0.46258 1.15983 0.83022 0.89158 0.77061 0.95726 1.06383 0.88326 0.03601 0.16548 0.29873 1.15966 0.83046 0.89405 0.65011 1.00150 0.94527 0.96114 0.16675 0.05842 0.31505 1.17431 0.81399 0.75973 0.29198 0.87817 0.89087 0.83478 -0.14554 -0.07808 0.21305 1.17436 0.81392 0.76543 0.40971 0.87155 0.91502 0.80532 -0.04019 0.08732 0.22135 1.17448 0.81412 0.78290 0.29095 0.89743 0.83396 0.78905 -0.09253 0.11036 0.20107 1.17430 0.81406 0.74434 0.59114 0.90245 0.95883 0.77837 0.13554 0.19206 0.22107 1.17437 0.81407 0.75143 0.56775 0.91051 0.95083 0.75715 -0.02197 0.16041 0.22998 1.17439 0.81400 0.76689 0.36561 0.77786 0.94019 0.85429 -0.09979 -0.24696 0.23107 1.17437 0.81409 0.75307 0.55595 0.94832 0.91142 0.75823 0.14768 0.08621 0.22764 1.17414 0.81436 0.72336 0.71392 0.86622 0.95409 0.93257 0.15430 0.24620 0.19380 0.48846 0.19092 0.50415 0.20358 0.51080 0.22884 0.50649 0.20724 0.50407 0.21825 0.50500 0.25474 0.50499 0.25465 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.211866 -0.219797 -0.453888 -0.056820 0.017582 0.366741 -0.023804 0.198201 -0.512156 -0.294520 0.422451 -0.376978 -0.772966 0.320615 0.292267 0.260365 0.286274 0.277676 0.240260 0.240364 0.00000 2.55131929e+00 9.77076748e-01 -4.57764785e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4848 2.4835 -0.0012 6.9441 -85.7707 -68.2246 -75.7713 15.1178 0.0059 -0.0010 -9.1818 8.3643 0.8176 15.1178 0.0059 -0.0010 127.9325 -0.4838 -0.0259 8.9180 19.0475 -0.0192 -8.4601 2.0197 -0.0153 0.0090 -3093.9224 -516.5337 -81.7821 99.0002 -0.0060 39.5073 -0.0143 -0.0814 0.0092 -620.4301 -491.4203 -118.9536 0.0071 -0.0470 -6.5415 0 -622.9168876 9.602E-9 1.014E-4 -6.8264724,6.2186314,0.6078411,11.2396892,0.0044139,-0.0007292 C01 [X(C8H7N3O2)] 2.5513193 0.9770767 -0.0004578 @ 0.000004666 -0.000067049 -0.000070936 0.000003433 0.000169186 -0.000073013 -0.000004089 0.000028503 -0.000000004 0.000202402 -0.000362621 -0.000001199 -0.000324902 -0.000001249 0.000205222 -0.000069068 0.000175956 0.000004322 -0.000118759 0.000002963 -0.000002140 0.000009219 0.000159931 0.000002916 0.000056061 0.000062393 -0.000009219 -0.000063673 -0.000063775 0.000004022 0.000312679 -0.000013055 -0.000048810 0.000028709 -0.000155406 -0.000011661 0.000026573 -0.000048152 -0.000000811 -0.000012307 0.000049030 0.000000852 -0.000111504 0.000019688 -0.000000113 0.000068635 -0.000011172 0.000000465 -0.000045513 0.000013203 0.000000765 -0.000011712 -0.000042226 0.000000091 0.000025190 0.000041789 -0.000043798 0.000023962 0.000042063 0.000043048 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000074524 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18331.inp" -scrdir="/scratch/" chk=000074524-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000104 0.004370 0.001362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.200059e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.3157310133 144 340 144 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280508 0.000000 6.120185 5.244812 0.000000 6.405039 6.335184 2.282009 0.000000 1.292366 1.294827 5.027997 5.656791 0.000000 4.758289 4.148107 1.401764 2.339305 3.732634 0.000000 4.997685 5.021447 2.248817 1.408367 4.267198 1.442131 0.000000 6.927079 6.400912 1.404309 1.348158 5.979104 2.267340 2.193099 0.000000 3.641672 2.749663 2.567815 3.671604 2.476048 1.401537 2.496789 3.652436 0.000000 4.178775 4.827435 3.593798 2.556899 3.788110 2.472530 1.414759 3.582875 2.906355 0.000000 2.379815 2.379868 3.751017 4.179955 1.477981 2.378846 2.789402 4.566339 1.412902 2.449115 0.000000 2.774512 3.660399 4.168972 3.779102 2.496088 2.802166 2.422260 4.565814 2.499947 1.404405 1.424468 0.000000 8.413120 7.767883 2.544277 2.529012 7.433245 3.701156 3.653452 1.496320 5.043200 5.003684 6.043856 6.052548 0.000000 6.606114 5.394111 1.018784 3.253641 5.417904 2.167611 3.242970 2.163991 2.964450 4.543119 4.311060 4.961832 2.838849 0.000000 3.957744 2.397855 2.976730 4.552905 2.672472 2.213819 3.510053 4.272439 1.092661 3.998040 2.174988 3.477173 5.519917 3.003016 0.000000 4.848489 5.801892 4.427020 2.869096 4.677420 3.466243 2.179427 4.114956 3.999511 1.093214 3.450608 2.183440 5.397538 5.421578 5.091252 0.000000 2.410344 3.962055 5.261013 4.718410 2.675239 3.893230 3.428290 5.607190 3.464677 2.184387 2.169834 1.092466 7.080920 6.048939 4.341640 2.545692 0.000000 8.930282 8.521154 3.425873 2.631225 8.053511 4.378743 3.976610 2.122153 5.771694 5.185162 6.609711 6.391604 1.099740 3.876847 6.375869 5.357709 7.349180 0.000000 8.828195 8.034551 2.886807 3.255596 7.798636 4.126850 4.259333 2.164514 5.381958 5.617322 6.465461 6.586821 1.105723 2.940826 5.737907 6.063277 7.628453 1.789101 0.000000 8.828193 8.035159 2.887854 3.254616 7.799055 4.127284 4.258830 2.164494 5.382633 5.616557 6.465679 6.586441 1.105733 2.942777 5.739054 6.062074 7.627928 1.789046 1.786716 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,12,10,9,8,11,7,6,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4;s6;s7;s5s9;s10s11;s8;s3;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.4559611 0.4291121 0.3661395 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22449 LenC2= 3927 LenP2D= 13915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.29D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.585397325305 -622.697419093342 -0.112021768037 -622.848808405100 -0.151389311758 -621.999771729595 0.849036675505 -622.825378866958 -0.825607137363 -622.910205957369 -0.084827090411 -622.916261429895 -0.006055472527 -622.916879497240 -0.000618067345 -622.916948318044 -0.000068820804 -622.916953375667 -0.000005057623 -622.916955005422 -0.000001629755 -622.916883000915 0.000072004507 -622.916882989102 0.000000011813 -622.916882950107 0.000000038995 -622.916883115969 -0.000000165861 -622.916883128613 -0.000000012644 -622.916883129251 -0.000000000638 -622.916883129365 -0.000000000114 -622.916883129357 0.000000000008 -622.916883129 19 6.201724514771e+02 -2.916680684489e+03 9.422756188697e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. MDV= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.16D-15 1.59D-09 XBig12= 7.17D+02 1.70D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 4.01D+02 5.33D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.05D+00 1.51D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.16D-03 4.95D-03. 51 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.41D-07 5.57D-05. 16 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.60D-11 7.40D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 3.52D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.055 5.548 119.280 -0.012 0.001 49.093 425.282 19.023 320.481 -0.022 0.001 73.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT630.900S Tue Jun 6 15:47:36 2017 -18.79460 -18.79387 -14.20592 -14.07942 -14.01141 -10.00125 -9.97651 -9.97550 -9.95764 -9.94614 -9.93304 -9.93215 -9.92765 -1.10313 -0.96367 -0.94727 -0.83278 -0.81340 -0.74393 -0.71355 -0.69158 -0.62864 -0.59999 -0.57223 -0.54719 -0.51347 -0.48126 -0.46996 -0.46345 -0.44487 -0.43470 -0.42454 -0.41998 -0.40005 -0.38753 -0.38420 -0.36700 -0.34494 -0.32661 -0.29930 -0.26317 -0.25279 -0.24152 -0.23722 -0.23261 -0.23154 -0.13339 -0.07017 -0.03790 -0.01204 0.02698 0.05496 0.07791 0.09096 0.10088 0.11494 0.12351 0.13034 0.13742 0.14951 0.15230 0.16099 0.16907 0.18253 0.19268 0.21492 0.22762 0.23212 0.23729 0.24993 0.26613 0.28635 0.30019 0.30261 0.30869 0.31598 0.32960 0.33322 0.35397 0.35481 0.36403 0.37487 0.38303 0.39121 0.39660 0.41796 0.42144 0.44825 0.45617 0.47273 0.48399 0.51864 0.52002 0.53611 0.55968 0.56986 0.58408 0.59941 0.61450 0.61517 0.63530 0.67576 0.68162 0.68205 0.69603 0.73846 0.77538 0.80217 0.82679 0.86418 0.88100 0.88314 0.89166 0.92854 0.93454 0.98044 1.02059 1.03504 1.04592 1.07076 1.10250 1.12040 1.19925 1.25064 1.27816 1.34716 1.40406 1.44154 1.45928 1.55702 1.75591 22.27855 22.42804 22.52577 22.55374 22.59759 22.61123 22.67822 22.74671 31.34736 31.46268 31.53892 41.45439 41.56263 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 O O N N N C C C C C C C C H H H H H H H -0.211867 -0.219797 -0.453847 -0.056803 0.017580 0.366767 -0.023837 0.198163 -0.512139 -0.294514 0.422430 -0.376971 -0.772974 0.320611 0.292255 0.260362 0.286274 0.277680 0.240262 0.240366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.211867 -0.219797 -0.133236 -0.056803 0.017580 0.366767 -0.023837 0.198163 -0.219885 -0.034152 0.422430 -0.090697 -0.014666 0.00000 -2.57123841e+00 -9.23444707e-01 -4.57529501e-04 2.04054792e+02 5.54795154e+00 1.19279955e+02 -1.17466865e-02 1.10915804e-03 4.90929665e+01 -10.9262 -4.2447 -1.9281 -0.0004 0.0006 0.0009 53.4489 63.1373 87.7725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0646 63.0438 87.7722 171.7059 179.0223 271.6775 279.5405 329.5824 346.8037 430.4482 443.9917 529.1649 542.7216 574.0018 619.1735 653.7229 666.7322 674.2768 703.8674 769.3799 777.7626 831.8003 849.6737 910.6149 924.8956 959.5855 985.6110 995.0216 1047.1230 1060.1404 1116.7743 1200.1551 1213.8233 1226.2575 1266.7573 1273.3547 1341.1720 1360.9571 1398.6947 1414.0813 1451.2144 1467.7514 1468.2789 1482.4212 1531.5278 1592.6682 1638.4239 2989.5850 3065.9583 3129.6464 3171.5155 3180.0690 3192.6850 3593.3175 1.1833 4.5650 5.3747 5.7189 4.6919 4.4237 3.8477 10.2846 5.4882 2.9402 4.9223 5.8274 5.3456 4.5517 1.3126 3.3533 7.6660 5.7943 5.7572 9.6895 3.6238 4.7587 1.6057 1.5218 3.7659 3.0092 1.3376 2.3929 1.5145 2.1198 1.4669 2.9607 2.8176 2.1861 2.7025 2.7782 3.2494 10.6593 1.2743 3.2843 2.4297 1.0447 1.5001 4.5261 4.9854 8.4140 7.6920 1.0393 1.0979 1.0968 1.0896 1.0934 1.0965 1.0816 0.0020 0.0107 0.0244 0.0993 0.0886 0.1924 0.1771 0.6582 0.3889 0.3210 0.5717 0.9614 0.9277 0.8836 0.2965 0.8443 2.0078 1.5521 1.6805 3.3794 1.2915 1.9399 0.6830 0.7435 1.8981 1.6326 0.7656 1.3958 0.9784 1.4037 1.0779 2.5126 2.4459 1.9368 2.5551 2.6541 3.4437 11.6323 1.4688 3.8693 3.0148 1.3260 1.9054 5.8603 6.8896 12.5748 12.1658 5.4729 6.0804 6.3295 6.4575 6.5149 6.5852 8.2286 0.4306 0.0377 1.3408 2.2663 13.0913 2.7381 3.5380 0.2296 0.0757 7.5569 3.9113 2.3891 5.1326 2.6757 86.1407 11.9125 8.5243 2.5097 29.6985 12.3023 0.0177 2.4387 34.8826 42.3321 3.7731 0.1513 0.6551 0.3626 4.9866 35.5995 29.2164 201.3639 80.9090 143.9274 62.0638 89.6868 80.0906 96.1433 3.8251 48.3675 31.4551 19.9853 10.9133 25.8348 140.9278 0.7619 14.3622 20.9230 13.4022 3.4719 2.3075 2.5230 2.7187 53.2066 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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