Gaussian 09 GINC-KIMIK2032 CBGUSER 000101388 EM64L-G09RevD.01 28-Jul-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 214.11399999999992 0 1 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2310.inp" -scrdir="/scratch/" chk=000101388.chk nprocshared=4 mem=7GB #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 000101388 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 R22 R23 R24 R25 1 2 2 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 13 16 16 16 14 15 25 15 7 8 14 21 7 14 16 9 10 12 17 13 18 12 13 15 19 20 22 23 24 1.2333 1.3613 0.981 1.2353 1.2357 1.395 1.4131 1.0154 1.4922 1.4121 1.4585 1.3949 1.3949 1.3948 1.08 1.3948 1.0871 1.3949 1.3948 1.4544 1.0871 1.0864 1.0942 1.0942 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 8 8 14 7 7 14 4 5 5 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 1 1 5 2 2 3 6 6 6 22 22 23 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 25 14 21 21 14 16 16 6 9 10 10 12 17 17 13 18 18 13 15 15 11 19 19 11 20 20 5 6 6 3 11 11 22 23 24 23 24 24 111.8436 128.5267 114.1366 117.3367 120.8898 118.2193 120.8909 113.6362 120.0174 119.9896 119.9929 120.0014 124.8211 115.1775 120.0016 120.7736 119.2248 119.9912 119.9992 120.0096 120.0057 118.9494 121.0449 120.0073 117.5773 122.4154 123.5343 121.2203 115.2454 122.1024 112.4755 125.4221 109.0579 109.0617 111.5294 109.9946 108.593 108.5935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 14 14 21 21 8 8 21 21 14 16 7 7 16 16 7 7 7 14 14 14 5 5 10 10 5 5 9 9 8 8 17 17 8 8 18 18 13 13 15 15 12 12 15 15 12 12 13 13 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 15 15 8 8 8 8 14 14 14 14 7 7 14 14 14 14 16 16 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 3 11 9 10 9 10 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 20 2 3 2 3 -0.0124 -179.9632 -0.0046 179.91 -179.974 -0.0594 0.0349 -179.9959 -179.9965 -0.0273 -179.9992 -0.0091 179.9931 0.0232 0.0033 -179.9667 60.0737 -60.0662 -179.9977 -119.9361 119.9239 -0.0076 179.9051 -0.0904 -0.0095 179.9949 -179.9051 0.0695 0.0095 179.9842 0.0 179.9849 179.996 -0.0191 0.0 -179.9911 -179.9751 0.0338 0.0095 -179.9751 179.9338 -0.0508 -0.0095 179.9812 -179.9338 0.0569 179.9473 -0.0016 -0.1284 179.9227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5616 LenP2D= 18886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.35D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00916 0.01000 0.01369 0.01516 0.01520 0.01529 0.01641 0.01758 0.01911 0.02036 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02204 0.04066 0.05993 0.07598 0.07773 0.12496 0.14332 0.15811 0.16000 0.16001 0.16045 0.16061 0.16107 0.16520 0.17168 0.21916 0.22041 0.22944 0.23181 0.24397 0.24771 0.25001 0.25003 0.25300 0.25874 0.28246 0.33875 0.34330 0.34379 0.34592 0.35113 0.35149 0.35209 0.36316 0.36824 0.36900 0.39650 0.42289 0.42493 0.44277 0.45020 0.45252 0.46335 0.46497 0.47013 0.49017 0.51209 0.52535 0.53689 0.80754 0.85094 0.86544 RFO step: Lambda=-5.00290287D-07. 1 2 0.00061965 0.00000032 0.00000042 0.00000037 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 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 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 2.37642 2.65983 1.87892 2.37258 2.41262 2.67819 2.61003 1.94531 2.64018 2.75725 2.78163 2.68795 2.68994 2.65603 2.06204 2.65184 2.07263 2.68104 2.68265 2.80125 2.06902 2.06561 2.08517 2.08517 2.07619 1.89370 2.22957 2.05771 1.99590 2.04251 2.12957 2.11111 1.99728 2.15121 2.03856 2.09341 2.08019 2.09215 2.11084 2.09988 2.09101 2.09229 2.08340 2.06917 2.13061 2.11413 2.10067 2.06839 2.09536 2.10460 2.08323 2.23002 2.09239 1.96077 2.11890 1.96379 2.20050 1.91764 1.91763 1.87741 1.88882 1.93127 1.93128 0.00054 3.14101 -0.00001 3.14159 3.14157 -0.00002 0.00001 3.14159 -3.14157 0.00000 -3.14044 0.00116 -3.14159 0.00002 0.00000 -3.14158 1.03821 -1.03802 -3.14150 -2.10338 2.10358 0.00010 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -0.00002 -3.14158 3.14157 0.00001 0.00002 3.14159 -3.14157 -0.00001 0.00004 -3.14158 -3.14156 0.00000 -0.00004 3.14158 3.14156 0.00000 -3.14101 -0.00060 0.00058 3.14098 0.00013 -0.00007 0.00013 0.00017 -0.00013 0.00002 -0.00007 0.00000 -0.00009 0.00013 -0.00003 0.00002 0.00008 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 0.00009 -0.00008 0.00010 -0.00002 -0.00001 -0.00004 0.00006 -0.00009 0.00007 -0.00004 -0.00003 -0.00001 -0.00008 0.00009 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00007 0.00004 0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00004 -0.00010 0.00013 -0.00010 0.00012 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00004 0.00004 0.00029 0.00032 0.00009 -0.00003 -0.00001 0.00003 -0.00015 -0.00003 -0.00025 -0.00015 -0.00008 0.00000 0.00006 -0.00014 -0.00002 -0.00013 -0.00003 -0.00003 0.00003 -0.00018 -0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00013 0.00002 0.00008 -0.00010 -0.00017 0.00012 0.00006 0.00009 0.00009 -0.00016 0.00008 -0.00009 -0.00043 0.00052 -0.00001 -0.00016 0.00018 0.00008 -0.00008 0.00000 0.00002 0.00019 -0.00021 -0.00008 0.00031 -0.00023 -0.00014 -0.00017 0.00031 -0.00031 0.00010 0.00020 -0.00004 -0.00003 0.00010 -0.00011 0.00004 0.00004 -0.00042 0.00045 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00032 -0.00030 0.00000 0.00001 -0.00001 0.00000 -0.00010 0.00008 -0.00001 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00046 0.00045 -0.00046 0.00045 -0.00009 -0.00036 0.00018 0.00027 -0.00013 0.00004 -0.00002 0.00004 -0.00003 0.00036 -0.00003 0.00010 0.00017 0.00008 0.00008 0.00007 0.00007 0.00010 0.00004 0.00050 0.00004 0.00006 0.00004 0.00004 0.00015 0.00051 -0.00035 0.00042 -0.00007 0.00006 -0.00026 0.00020 -0.00028 0.00027 -0.00009 -0.00018 0.00003 -0.00011 0.00008 0.00011 0.00009 -0.00021 -0.00016 -0.00012 0.00029 0.00014 -0.00011 -0.00003 0.00006 -0.00008 0.00002 0.00008 -0.00022 0.00014 -0.00001 0.00028 -0.00027 0.00006 0.00006 -0.00016 -0.00010 0.00007 0.00007 -0.00011 0.00012 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00007 -0.00004 0.00006 -0.00088 -0.00092 0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00001 -0.00001 -0.00007 -0.00003 -0.00005 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00012 0.00013 -0.00011 0.00013 0.00021 -0.00004 0.00027 0.00023 -0.00013 0.00007 -0.00017 0.00001 -0.00027 0.00021 -0.00011 0.00010 0.00023 -0.00007 0.00006 -0.00007 0.00004 0.00007 0.00007 0.00032 0.00003 0.00003 0.00003 0.00003 0.00010 0.00037 -0.00033 0.00050 -0.00017 -0.00012 -0.00015 0.00026 -0.00019 0.00036 -0.00026 -0.00010 -0.00006 -0.00054 0.00060 0.00010 -0.00007 -0.00003 -0.00009 -0.00020 0.00029 0.00017 0.00007 -0.00024 -0.00002 0.00024 -0.00022 -0.00005 -0.00040 0.00045 -0.00032 0.00038 -0.00006 0.00003 0.00003 -0.00006 -0.00021 0.00011 0.00011 -0.00053 0.00057 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00006 -0.00005 0.00005 -0.00120 -0.00122 0.00003 -0.00006 0.00005 -0.00004 -0.00014 0.00009 -0.00002 -0.00016 0.00007 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00058 0.00058 -0.00057 0.00059 2.37662 2.65979 1.87919 2.37282 2.41249 2.67825 2.60986 1.94533 2.63991 2.75746 2.78152 2.68805 2.69017 2.65596 2.06209 2.65177 2.07267 2.68110 2.68271 2.80157 2.06905 2.06563 2.08520 2.08520 2.07629 1.89407 2.22924 2.05821 1.99574 2.04239 2.12942 2.11137 1.99709 2.15157 2.03831 2.09331 2.08014 2.09160 2.11144 2.09998 2.09094 2.09226 2.08332 2.06897 2.13090 2.11429 2.10075 2.06815 2.09534 2.10484 2.08301 2.22997 2.09199 1.96123 2.11858 1.96417 2.20044 1.91767 1.91766 1.87735 1.88860 1.93138 1.93139 0.00001 3.14158 -0.00001 3.14158 3.14158 -0.00001 -0.00003 -3.14154 3.14156 0.00005 3.14155 -0.00006 -3.14156 -0.00004 0.00005 3.14157 1.03807 -1.03793 -3.14153 -2.10354 2.10364 0.00005 -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 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -0.00002 0.00001 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000050 0.002336 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.168866e-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 R22 R23 R24 R25 1 2 2 3 4 5 5 5 6 6 6 8 8 9 9 10 10 11 11 11 12 13 16 16 16 14 15 25 15 7 8 14 21 7 14 16 9 10 12 17 13 18 12 13 15 19 20 22 23 24 1.2575 1.4075 0.9943 1.2555 1.2767 1.4172 1.3812 1.0294 1.3971 1.4591 1.472 1.4224 1.4235 1.4055 1.0912 1.4033 1.0968 1.4187 1.4196 1.4824 1.0949 1.0931 1.1034 1.1034 1.0987 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 8 8 14 7 7 14 4 5 5 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 1 1 5 2 2 3 6 6 6 22 22 23 2 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 25 14 21 21 14 16 16 6 9 10 10 12 17 17 13 18 18 13 15 15 11 19 19 11 20 20 5 6 6 3 11 11 22 23 24 23 24 24 108.5009 127.7448 117.8983 114.3569 117.0272 122.0152 120.9576 114.4359 123.2554 116.8011 119.9435 119.1863 119.8712 120.9425 120.3143 119.8062 119.8796 119.3702 118.5549 122.0749 121.1305 120.3597 118.5098 120.0552 120.5845 119.3603 127.771 119.885 112.344 121.4041 112.5167 126.0792 109.8728 109.8722 107.5679 108.2212 110.6539 110.6544 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 25 25 14 14 21 21 8 8 21 21 14 16 7 7 16 16 7 7 7 14 14 14 5 5 10 10 5 5 9 9 8 8 17 17 8 8 18 18 13 13 15 15 12 12 15 15 12 12 13 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 15 15 8 8 8 8 14 14 14 14 7 7 14 14 14 14 16 16 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 3 11 9 10 9 10 1 6 1 6 4 4 1 5 1 5 22 23 24 22 23 24 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 20 2 3 2 0.0307 179.9664 -0.0004 179.9998 179.9989 -0.0009 0.0004 -180.0004 180.0011 0.0003 180.0661 0.0665 -179.9997 0.001 -0.0001 180.0006 59.4848 -59.4743 -179.9949 -120.5147 120.5261 0.0056 -179.9996 0.0005 0.0002 -179.9998 179.9996 -0.0002 -0.0002 180.0 -0.0011 180.0005 179.9988 0.0004 0.0012 179.9996 -179.999 -0.0006 0.0021 -179.9995 180.0016 0.0 -0.0021 -180.0006 -180.0016 0.0 -179.9664 -0.0343 0.0331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 214.11399999999992 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0.47649 0.13711 1.9397 -2.0128 -0.0011 2.7953 -89.4987 -93.7828 -92.3826 18.2484 0.0133 -0.0046 2.3893 -1.8948 -0.4945 18.2484 0.0133 -0.0046 -45.8612 -12.2634 -0.0075 -7.8561 -8.6214 -0.1100 5.9409 -0.0223 0.0130 -0.0039 -5807.4785 -746.4955 -94.9193 716.6008 0.7139 -19.4082 -0.0037 -0.0074 0.0123 -1261.2635 -1012.8369 -148.8554 -0.0379 0.0131 -19.1000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774579 0.000000 7.187111 2.323591 0.000000 4.599225 10.026853 10.415353 0.000000 2.369968 6.415620 6.539105 3.895474 0.000000 2.353462 8.772015 8.744591 2.248930 2.359824 0.000000 3.585095 8.807494 9.140989 1.276705 2.619227 1.397124 0.000000 3.021632 5.050332 5.134863 5.281454 1.417236 3.736443 4.006328 0.000000 2.949238 4.863071 4.314056 6.346267 2.498538 4.475732 5.080997 1.422403 0.000000 4.418880 4.180213 4.885466 5.846681 2.419509 4.742161 4.632689 1.423454 2.463883 0.000000 5.382728 2.403441 2.442489 8.060473 4.248209 6.555922 6.796071 2.832751 2.459694 2.445384 0.000000 4.306573 3.711008 2.909118 7.653785 3.760558 5.864020 6.378684 2.438956 1.405508 2.818319 1.418743 0.000000 5.419122 2.776922 3.711049 7.249953 3.716158 6.072403 6.033339 2.451921 2.841821 1.403291 1.419595 2.450237 0.000000 1.257545 7.545759 7.344080 3.572259 1.381168 1.459074 2.435878 2.512501 3.044273 3.744153 5.245170 4.444683 4.952854 0.000000 6.746595 1.407521 1.255518 9.533500 5.730446 8.031191 8.272559 4.314503 3.797467 3.817066 1.482358 2.494147 2.539205 6.700200 0.000000 2.848046 10.085702 9.854192 2.706983 3.737019 1.471976 2.509818 5.037549 5.540139 6.152463 7.795677 6.945297 7.442951 2.550531 9.248136 0.000000 2.239776 5.840054 4.982991 6.303130 2.753426 4.216324 5.093913 2.181734 1.091182 3.451659 3.451684 2.177908 3.932973 2.765167 4.671381 5.040827 0.000000 4.915249 4.821440 5.846644 5.378814 2.626410 4.701452 4.269797 2.186606 3.456283 1.096791 3.439527 3.915101 2.169259 4.005269 4.705179 6.167890 4.356177 0.000000 4.759739 4.054162 2.575776 8.520077 4.665274 6.597366 7.255782 3.437569 2.174804 3.912992 2.166667 1.094877 3.434164 5.143181 2.671621 7.540531 2.519965 5.009782 0.000000 6.455147 2.412111 4.014249 7.858478 4.592105 6.911158 6.701302 3.446663 3.934835 2.173696 2.175241 3.438264 1.093072 5.897080 2.759432 8.326157 5.026005 2.505873 4.330542 0.000000 3.219881 6.741359 7.176206 3.297192 1.029415 2.396052 2.066743 2.105594 3.403432 2.566216 4.783300 4.544397 3.966624 2.034717 6.247232 3.867800 3.770665 2.319858 5.523954 4.660464 0.000000 3.607280 10.689899 10.514460 2.703441 4.356054 2.118611 2.815710 5.673355 6.227779 6.720637 8.433947 7.621391 8.029306 3.272404 9.887347 1.103426 5.754465 6.660783 8.228941 8.876408 4.374381 0.000000 3.607389 10.689830 10.514448 2.702404 4.356082 2.118602 2.815631 5.673401 6.227860 6.720659 8.434010 7.621472 8.029338 3.272464 9.887420 1.103424 5.754569 6.660778 8.229040 8.876429 4.374362 1.787880 0.000000 2.337615 10.005715 9.523085 3.774259 3.919741 2.085683 3.384588 5.040555 5.255706 6.306419 7.642970 6.633950 7.492171 2.562267 9.045193 1.098675 4.571050 6.507794 7.088826 8.455804 4.315063 1.811035 1.811039 0.000000 8.633160 0.994284 2.380722 11.016450 7.375289 9.726022 9.792769 5.993748 5.693412 5.170054 3.254815 4.445288 3.767160 8.470966 1.964149 11.017984 6.615619 5.812136 4.595262 3.375706 7.727687 11.628493 11.628362 10.896936 0.000000 1.7391495 0.1921757 0.1732445 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= 169 169 170 170 170 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5597 LenP2D= 18791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -812.064958981319 -810.886799782066 1.178159199253 -811.578860116079 -0.692060334012 -809.815804526491 1.763055589587 -812.347199582465 -2.531395055974 -812.206435383476 0.140764198990 -812.423735496152 -0.217300112676 -812.476738242699 -0.053002746547 -812.480509795778 -0.003771553079 -812.482235075111 -0.001725279333 -812.482320731244 -0.000085656133 -812.482333691105 -0.000012959861 -812.482335650825 -0.000001959720 -812.482386410055 -0.000050759230 -812.482386322559 0.000000087496 -812.482386574063 -0.000000251504 -812.482386630904 -0.000000056841 -812.482386647104 -0.000000016200 -812.482386651114 -0.000000004010 -812.482386651240 -0.000000000126 -812.482386651266 -0.000000000026 -812.482386651283 -0.000000000016 -812.482386651 22 8.097082715285e+02 -3.936681972399e+03 1.296777917601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.63139575e-01 -7.91898655e-01 -4.25904014e-04 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001667365 0.038907997 -0.000035082 -0.006390503 -0.031966988 -0.000013454 -0.018872517 0.029606120 0.000057753 0.028294008 -0.003206337 -0.000009000 0.026453904 -0.005220415 0.000027327 0.017120497 -0.020496407 -0.000006695 -0.042674485 0.018735119 0.000006782 0.014623438 0.017613659 -0.000134118 -0.019820648 0.024073381 0.000006699 -0.003750776 -0.014143541 -0.000010693 -0.008884446 -0.003976704 0.000100019 0.005776908 0.006477056 0.000034919 0.012395598 -0.016961179 0.000027345 -0.024412862 -0.039231086 0.000110231 0.009096937 0.004465843 -0.000141427 0.001968652 0.002817684 -0.000027719 0.011682126 -0.000231002 0.000000758 0.003957080 -0.005509742 0.000009658 -0.005519095 0.002544819 -0.000008817 -0.006795080 -0.000093894 -0.000011895 0.010538378 -0.006275614 -0.000000905 0.006785275 -0.001295254 -0.003254137 0.006789995 -0.001300843 0.003263228 -0.006992167 0.001373846 0.000001587 -0.009702853 0.003293481 0.000007638 0.042674485 0.013414178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.499535122397 -812.499569860641 -0.000034738244 -812.499569643450 0.000000217191 -812.499569999002 -0.000000355552 -812.499570095703 -0.000000096701 -812.499570119027 -0.000000023324 -812.499570120417 -0.000000001390 -812.499570120543 -0.000000000126 -812.499570120544 0.000000000000 -812.499570120551 -0.000000000007 -812.499570121 10 8.089388614099e+02 -3.917909853552e+03 1.287720260209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.820238 -18.812417 -18.782646 -18.766709 -14.149193 -14.107736 -14.073508 -10.073852 -10.040193 -9.985474 -9.955899 -9.936658 -9.932907 -9.931566 -9.928362 -9.923390 -1.084650 -1.016756 -1.009061 -0.936133 -0.916959 -0.891593 -0.800172 -0.727704 -0.709632 -0.702032 -0.659649 -0.612017 -0.595509 -0.555426 -0.540529 -0.519809 -0.494726 -0.480817 -0.472063 -0.465057 -0.429136 -0.415336 -0.412283 -0.411029 -0.404978 -0.401093 -0.393052 -0.391936 -0.385130 -0.371059 -0.363944 -0.354163 -0.341941 -0.322893 -0.300151 -0.277305 -0.274158 -0.262035 -0.250070 -0.236724 -0.224410 -0.224313 -0.140594 -0.096092 -0.058930 -0.036470 0.008898 0.036866 0.047946 0.059008 0.078069 0.081672 0.097147 0.097727 0.112032 0.134079 0.140142 0.145273 0.147687 0.154162 0.164096 0.178406 0.185999 0.192049 0.200865 0.200982 0.224030 0.235423 0.243877 0.244551 0.267622 0.268093 0.277234 0.283463 0.303967 0.304542 0.315497 0.321520 0.324023 0.339983 0.347313 0.350886 0.366107 0.374954 0.391565 0.394552 0.401029 0.412882 0.415250 0.415357 0.427850 0.442672 0.450080 0.455725 0.478472 0.483329 0.493541 0.528194 0.553940 0.564533 0.583651 0.592552 0.593117 0.602666 0.611914 0.631803 0.640864 0.651661 0.668444 0.675328 0.688878 0.716283 0.757357 0.774376 0.789319 0.802305 0.810111 0.822462 0.828893 0.861140 0.867300 0.904889 0.918603 0.934915 0.939819 0.960453 0.987090 1.026177 1.039905 1.042802 1.044687 1.080378 1.104899 1.141334 1.173955 1.199618 1.228354 1.296304 1.346410 1.367102 1.415811 1.462163 1.574716 1.657927 1.673390 1.719614 22.241370 22.354039 22.465635 22.520743 22.554293 22.557456 22.630443 22.707607 22.757991 31.277289 31.421037 31.479206 41.456890 41.474567 41.509121 41.541141 29.116605 29.116298 29.117223 29.117207 22.048853 22.044019 22.043855 15.959018 15.956863 15.957147 15.956746 15.953887 15.954336 15.954594 15.954318 15.954121 2.456487 2.504689 2.435557 2.847404 2.342874 2.099482 1.568491 1.659537 1.985027 1.615845 1.939930 1.846968 1.474696 1.797466 1.658326 1.459506 1.809909 1.862915 1.321305 1.910976 1.795308 1.500814 1.407841 2.158214 1.653653 1.510213 1.462443 1.470623 1.690772 1.892620 1.856286 1.307943 2.060558 1.565588 1.585197 2.346819 2.127575 2.431004 1.175775 2.465206 2.564465 1.638031 2.497514 1.905766 1.399098 2.315784 2.117114 1.585482 1.891443 2.058269 1.976651 1.798464 1.882492 1.878310 1.787550 2.017075 1.622264 1.618957 0.912465 1.689518 2.026526 1.624621 2.006914 1.296313 1.504145 1.414551 1.711759 1.944413 1.975301 1.230763 1.275522 1.601025 1.561155 2.461680 1.284861 1.733913 2.129682 1.849011 1.349812 1.853978 2.238712 1.903065 1.573888 1.936991 1.929751 1.589444 2.277722 2.055112 2.419581 1.477988 2.175925 1.774073 2.305792 2.362571 2.922472 1.541034 2.561006 2.735635 2.511532 2.129676 2.339879 2.280045 2.456038 2.956993 2.702210 2.466364 2.026960 2.677513 2.419180 2.448169 2.643714 2.531019 2.616575 2.388555 2.621314 2.889128 2.812901 2.757327 2.787124 2.945945 2.589505 2.802995 2.799725 2.888637 2.831286 2.801074 2.710616 2.831609 2.849230 2.528737 2.973939 2.888228 2.934009 2.846927 3.050595 3.137596 2.741886 2.833564 3.763923 2.961978 3.664473 3.411247 4.827012 5.014583 5.032621 5.173989 57.410970 57.396297 57.406552 57.393535 57.407016 57.403360 57.390343 57.398717 57.382403 80.085929 80.064332 80.072999 105.853826 105.844537 105.845197 105.841373 8.089388614099D+02 PT1534.400S 2017-07-28T00:29:52.000+02:00 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 O O O O N N N C C C C C C C C C H H H H H H H H H -0.241892 -0.434259 -0.249409 -0.178553 -0.479471 -0.198748 0.070793 0.490854 -0.327924 -0.438264 0.258902 -0.389858 -0.309032 0.324296 0.114595 -0.636534 0.311716 0.236643 0.275766 0.278976 0.333353 0.257825 0.257830 0.285988 0.386406 0.00000 -14.10774 -14.07351 -10.07385 -10.04019 -9.98547 -9.95590 -9.93666 -9.93291 -9.93157 -9.92836 -9.92339 -1.08465 -1.01676 -1.00906 -0.93613 -0.91696 -0.89159 -0.80017 -0.72770 -0.70963 -0.70203 -0.65965 -0.61202 -0.59551 -0.55543 -0.54053 -0.51981 -0.49473 -0.48082 -0.47206 -0.46506 -0.42914 -0.41534 -0.41228 -0.41103 -0.40498 -0.40109 -0.39305 -0.39194 -0.38513 -0.37106 -0.36394 -0.35416 -0.34194 -0.32289 -0.30015 -0.27730 -0.27416 -0.26203 -0.25007 -0.23672 -0.22441 -0.22431 -0.14059 -0.09609 -0.05893 -0.03647 0.00890 0.03687 0.04795 0.05901 0.07807 0.08167 0.09715 0.09773 0.11203 0.13408 0.14014 0.14527 0.14769 0.15416 0.16410 0.17841 0.18600 0.19205 0.20087 0.20098 0.22403 0.23542 0.24388 0.24455 0.26762 0.26809 0.27723 0.28346 0.30397 0.30454 0.31550 0.32152 0.32402 0.33998 0.34731 0.35089 0.36611 0.37495 0.39156 0.39455 0.40103 0.41288 0.41525 0.41536 0.42785 0.44267 0.45008 0.45573 0.47847 0.48333 0.49354 0.52819 0.55394 0.56453 0.58365 0.59255 0.59312 0.60267 0.61191 0.63180 0.64086 0.65166 0.66844 0.67533 0.68888 0.71628 0.75736 0.77438 0.78932 0.80231 0.81011 0.82246 0.82889 0.86114 0.86730 0.90489 0.91860 0.93492 0.93982 0.96045 0.98709 1.02618 1.03991 1.04280 1.04469 1.08038 1.10490 1.14133 1.17396 1.19962 1.22835 1.29630 1.34641 1.36710 1.41581 1.46216 1.57472 1.65793 1.67339 1.71961 22.24137 22.35404 22.46563 22.52074 22.55429 22.55746 22.63044 22.70761 22.75799 31.27729 31.42104 31.47921 41.45689 41.47457 41.50912 41.54114 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82024 -18.81242 -18.78265 -18.76671 -14.14919 -14.10774 -14.07351 -10.07385 -10.04019 -9.98547 -9.95590 -9.93666 -9.93291 -9.93157 -9.92836 -9.92339 -1.08465 -1.01676 -1.00906 -0.93613 -0.91696 -0.89159 -0.80017 -0.72770 -0.70963 -0.70203 -0.65965 -0.61202 -0.59551 -0.55543 -0.54053 -0.51981 -0.49473 -0.48082 -0.47206 -0.46506 -0.42914 -0.41534 -0.41228 -0.41103 -0.40498 -0.40109 -0.39305 -0.39194 -0.38513 -0.37106 -0.36394 -0.35416 -0.34194 -0.32289 -0.30015 -0.27730 -0.27416 -0.26203 -0.25007 -0.23672 -0.22441 -0.22431 -0.14059 -0.09609 -0.05893 -0.03647 0.00890 0.03687 0.04795 0.05901 0.07807 0.08167 0.09715 0.09773 0.11203 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85916 0.97588 0.85739 1.29850 1.03226 1.04793 0.43951 0.21841 0.38909 1.13236 0.85939 0.95217 0.89298 1.03884 1.13533 1.27128 0.26320 0.37650 0.52261 1.13254 0.85916 0.97578 0.85731 1.23140 1.11831 1.02363 0.37543 0.29647 0.38048 1.13274 0.85885 0.99293 0.93144 0.98459 1.32771 0.97839 0.21771 0.44188 0.36393 1.15908 0.83116 0.82112 0.74666 0.97250 1.00428 1.16287 0.13818 0.16880 0.46635 1.15943 0.83073 0.84805 0.71954 0.97494 0.92075 1.11533 0.15606 0.02844 0.41548 1.16039 0.82973 0.95112 0.84536 1.02802 0.89615 0.78851 0.08329 0.13595 0.24439 1.17442 0.81409 0.76970 0.30389 0.80593 0.96311 0.79339 -0.09220 -0.22473 0.19714 1.17434 0.81407 0.75041 0.55766 0.92995 0.93228 0.76886 0.03626 0.13188 0.23732 1.17433 0.81409 0.74674 0.55911 0.92636 0.91356 0.79125 0.12896 0.11714 0.25908 1.17432 0.81400 0.75385 0.43937 0.88227 0.92847 0.81190 -0.07324 -0.23685 0.24067 1.17441 0.81397 0.75467 0.58575 0.93000 0.94763 0.72386 0.07347 0.13113 0.21672 1.17440 0.81401 0.75549 0.56300 0.92814 0.94567 0.73072 0.03930 0.13743 0.21580 1.17446 0.81440 0.79587 0.11733 0.83520 0.87189 0.79246 0.06028 0.06321 0.15123 1.17464 0.81387 0.80664 0.23395 0.91843 0.79604 0.72664 0.14182 0.09919 0.17961 1.17421 0.81440 0.73524 0.70411 0.84028 0.89579 0.96728 0.10248 0.17669 0.21143 0.50612 0.19092 0.51396 0.25136 0.50960 0.21696 0.51095 0.21176 0.47799 0.16887 0.50483 0.23459 0.50482 0.23457 0.50113 0.22031 0.47240 0.14246 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 O O O O N N N C C C C C C C C C H H H H H H H H H -0.250665 -0.444664 -0.250492 -0.230170 -0.470991 -0.168744 0.037080 0.495248 -0.333034 -0.430618 0.265263 -0.351610 -0.303950 0.323658 0.109182 -0.621902 0.302959 0.234678 0.273446 0.277295 0.353135 0.260586 0.260612 0.278556 0.385140 0.00000 5.50248201e-01 -5.45248276e-01 -5.37112278e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3986 -1.3859 -0.0014 1.9689 -92.0408 -96.1257 -92.9133 18.8643 -0.0074 0.0002 1.6524 -2.4324 0.7800 18.8643 -0.0074 0.0002 -38.7848 -11.5882 0.0309 -15.6243 4.2307 -0.0152 7.6550 -0.5226 0.0054 0.0169 -5883.5548 -787.0272 -95.9401 733.7251 -0.3606 -39.0095 0.0126 -0.0109 -0.0016 -1313.8739 -1031.6110 -153.9036 -0.0305 -0.0162 -24.3597 0 -812.4995701 2.756E-9 8.066E-5 1.2285559,-1.8084384,0.5798825,14.0251509,-0.0054813,0.0001604 C01 [X(C9H9N3O4)] 0.5502482 -0.5452483 -0.0005371 @ 0.000004774 0.000132581 0.000002234 0.000060713 0.000142045 -0.000038861 -0.000118947 0.000125534 -0.000052768 -0.000116305 0.000070973 -0.000044828 -0.000029161 -0.000053861 0.000002250 0.000192044 0.000014194 -0.000026851 0.000082293 0.000010993 0.000065241 0.000109294 0.000191689 -0.000001206 -0.000177067 0.000070025 0.000002895 -0.000087169 -0.000040013 0.000004121 0.000045616 -0.000007110 -0.000037962 0.000080464 -0.000040002 -0.000007619 0.000101439 -0.000032340 -0.000007711 -0.000174818 -0.000275115 -0.000021195 0.000077403 -0.000227539 0.000139193 -0.000023803 -0.000054374 0.000026364 0.000078749 -0.000030922 0.000001162 0.000004447 -0.000003265 0.000000476 -0.000019929 -0.000005851 0.000000301 -0.000027590 0.000019431 0.000000142 0.000054278 0.000023069 -0.000001848 0.000014699 -0.000016078 0.000008657 0.000017395 -0.000009150 -0.000009284 -0.000009376 0.000018121 -0.000000762 -0.000139444 -0.000023034 -0.000002141 214.11399999999992 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000101388 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19813.inp" -scrdir="/scratch/" chk=000101388-Freq.chk nprocshared=4 mem=7GB #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 000101388 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000268 0.000081 0.002086 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.894195e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.7511873899 178 420 178 58 58 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 25 25 25 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 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.774578 0.000000 7.187111 2.323592 0.000000 4.599224 10.026853 10.415353 0.000000 2.369968 6.415619 6.539105 3.895474 0.000000 2.353462 8.772015 8.744591 2.248930 2.359825 0.000000 3.585095 8.807494 9.140989 1.276705 2.619228 1.397124 0.000000 3.021632 5.050331 5.134863 5.281454 1.417236 3.736443 4.006329 0.000000 2.949238 4.863071 4.314056 6.346266 2.498537 4.475732 5.080997 1.422402 0.000000 4.418880 4.180212 4.885466 5.846682 2.419509 4.742161 4.632689 1.423455 2.463883 0.000000 5.382727 2.403441 2.442489 8.060473 4.248208 6.555922 6.796071 2.832750 2.459694 2.445383 0.000000 4.306572 3.711008 2.909117 7.653784 3.760558 5.864021 6.378684 2.438955 1.405509 2.818319 1.418744 0.000000 5.419122 2.776922 3.711049 7.249952 3.716158 6.072403 6.033339 2.451921 2.841821 1.403291 1.419595 2.450237 0.000000 1.257545 7.545759 7.344080 3.572259 1.381169 1.459074 2.435878 2.512501 3.044273 3.744153 5.245170 4.444683 4.952853 0.000000 6.746595 1.407521 1.255518 9.533500 5.730446 8.031192 8.272559 4.314503 3.797468 3.817066 1.482358 2.494148 2.539206 6.700200 0.000000 2.848046 10.085701 9.854191 2.706983 3.737020 1.471976 2.509818 5.037549 5.540139 6.152463 7.795677 6.945297 7.442951 2.550531 9.248137 0.000000 2.239776 5.840053 4.982990 6.303130 2.753427 4.216324 5.093913 2.181734 1.091181 3.451658 3.451684 2.177908 3.932973 2.765167 4.671381 5.040827 0.000000 4.915248 4.821440 5.846644 5.378813 2.626409 4.701452 4.269797 2.186607 3.456283 1.096791 3.439527 3.915102 2.169259 4.005269 4.705179 6.167889 4.356177 0.000000 4.759739 4.054162 2.575775 8.520077 4.665273 6.597366 7.255782 3.437569 2.174804 3.912992 2.166667 1.094877 3.434164 5.143181 2.671622 7.540531 2.519965 5.009782 0.000000 6.455147 2.412110 4.014249 7.858478 4.592105 6.911159 6.701303 3.446664 3.934836 2.173696 2.175241 3.438265 1.093073 5.897080 2.759432 8.326158 5.026005 2.505874 4.330542 0.000000 3.219881 6.741359 7.176206 3.297191 1.029415 2.396053 2.066743 2.105594 3.403432 2.566217 4.783300 4.544398 3.966624 2.034717 6.247233 3.867800 3.770666 2.319858 5.523954 4.660464 0.000000 3.607280 10.689899 10.514460 2.703441 4.356055 2.118611 2.815710 5.673355 6.227779 6.720638 8.433947 7.621391 8.029305 3.272404 9.887347 1.103426 5.754466 6.660783 8.228941 8.876409 4.374381 0.000000 3.607389 10.689830 10.514448 2.702404 4.356082 2.118602 2.815630 5.673402 6.227860 6.720660 8.434010 7.621472 8.029338 3.272464 9.887421 1.103424 5.754570 6.660778 8.229040 8.876430 4.374362 1.787879 0.000000 2.337615 10.005715 9.523085 3.774258 3.919741 2.085682 3.384587 5.040555 5.255705 6.306419 7.642970 6.633950 7.492171 2.562267 9.045194 1.098674 4.571050 6.507794 7.088826 8.455804 4.315064 1.811035 1.811039 0.000000 8.633160 0.994284 2.380722 11.016450 7.375288 9.726023 9.792770 5.993748 5.693412 5.170053 3.254816 4.445289 3.767161 8.470966 1.964149 11.017984 6.615619 5.812136 4.595262 3.375706 7.727687 11.628493 11.628363 10.896936 0.000000 C9H9N3O4 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 0 214.11399999999992 AuxInfo=1/0/N:16,12,13,9,10,11,8,15,14,5,7,6,2,3,1,4/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:25O1OO1O1NNN2C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s4s6;s5;s8;s8;;s9s11;s10s11;s1s5s6;s2s3s11;s6;s9;s10;s12;s13;s5;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7391497 0.1921757 0.1732445 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= 6555 NPrTT= 34293 LenC2= 5597 LenP2D= 18791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.94D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 169 170 170 170 170 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -812.078002153695 -810.956972809830 1.121029343865 -811.412226055297 -0.455253245467 -809.721832651558 1.690393403739 -812.391745826593 -2.669913175034 -812.275756237611 0.115989588981 -812.429951106788 -0.154194869176 -812.495243074286 -0.065291967499 -812.498692841173 -0.003449766886 -812.499488631779 -0.000795790606 -812.499544375693 -0.000055743914 -812.499551022350 -0.000006646657 -812.499577996154 -0.000026973803 -812.499571646688 0.000006349466 -812.499578731631 -0.000007084944 -812.499578949432 -0.000000217801 -812.499578955612 -0.000000006180 -812.499578988361 -0.000000032749 -812.499578991718 -0.000000003357 -812.499578991928 -0.000000000209 -812.499578991983 -0.000000000055 -812.499578991991 -0.000000000008 -812.499578992 22 8.089388344853e+02 -3.917909872780e+03 1.287720271913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781545. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 6.77D+02 1.77D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 2.46D+02 3.47D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.36D+00 1.50D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.15D-03 3.55D-03. 67 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.42D-07 5.48D-05. 16 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.80D-11 3.66D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 2.34D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.678 6.469 140.576 0.004 0.001 56.843 447.343 47.472 359.778 0.025 0.008 84.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.500S 2017-07-28T00:34:33.000+02:00 -18.82024 -18.81241 -18.78265 -18.76671 -14.14919 -14.10774 -14.07351 -10.07385 -10.04019 -9.98547 -9.95590 -9.93666 -9.93291 -9.93157 -9.92836 -9.92339 -1.08465 -1.01676 -1.00906 -0.93613 -0.91696 -0.89159 -0.80017 -0.72770 -0.70963 -0.70203 -0.65965 -0.61202 -0.59551 -0.55543 -0.54053 -0.51981 -0.49473 -0.48082 -0.47206 -0.46506 -0.42914 -0.41533 -0.41228 -0.41103 -0.40498 -0.40109 -0.39305 -0.39194 -0.38513 -0.37106 -0.36394 -0.35416 -0.34194 -0.32289 -0.30015 -0.27730 -0.27416 -0.26203 -0.25007 -0.23672 -0.22441 -0.22431 -0.14059 -0.09609 -0.05893 -0.03647 0.00890 0.03687 0.04795 0.05901 0.07807 0.08167 0.09715 0.09773 0.11203 0.13408 0.14014 0.14527 0.14769 0.15416 0.16410 0.17841 0.18600 0.19205 0.20086 0.20098 0.22403 0.23542 0.24388 0.24455 0.26762 0.26809 0.27723 0.28346 0.30397 0.30454 0.31550 0.32152 0.32402 0.33998 0.34731 0.35089 0.36611 0.37496 0.39157 0.39455 0.40103 0.41289 0.41525 0.41536 0.42785 0.44267 0.45008 0.45573 0.47847 0.48332 0.49354 0.52819 0.55394 0.56453 0.58365 0.59255 0.59312 0.60267 0.61192 0.63180 0.64086 0.65166 0.66844 0.67533 0.68888 0.71628 0.75736 0.77438 0.78932 0.80230 0.81011 0.82246 0.82889 0.86114 0.86730 0.90489 0.91860 0.93491 0.93982 0.96045 0.98709 1.02618 1.03990 1.04280 1.04469 1.08038 1.10490 1.14133 1.17395 1.19962 1.22835 1.29630 1.34641 1.36710 1.41581 1.46216 1.57472 1.65792 1.67339 1.71962 22.24137 22.35404 22.46563 22.52074 22.55429 22.55746 22.63044 22.70761 22.75799 31.27729 31.42104 31.47920 41.45689 41.47457 41.50912 41.54114 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 O O O O N N N C C C C C C C C C H H H H H H H H H -0.250668 -0.444660 -0.250492 -0.230170 -0.471006 -0.168751 0.037078 0.495274 -0.333067 -0.430615 0.265279 -0.351615 -0.303963 0.323667 0.109183 -0.621898 0.302964 0.234680 0.273449 0.277291 0.353143 0.260587 0.260613 0.278557 0.385139 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 O O O O N N N C C C C C C C C C -0.250668 -0.059520 -0.250492 -0.230170 -0.117862 -0.168751 0.037078 0.495274 -0.030103 -0.195936 0.265279 -0.078166 -0.026673 0.323667 0.109183 0.177859 0.00000 -5.40249437e-01 -5.55182007e-01 5.37520231e-04 2.58678119e+02 6.46943518e+00 1.40576170e+02 4.48460527e-03 9.18461918e-04 5.68429212e+01 -7.7852 -0.0009 -0.0005 0.0003 3.2424 4.1751 37.1909 45.8512 79.4792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1626 45.8494 79.4743 81.9994 97.4010 127.6165 134.2708 167.5455 208.1602 208.2657 296.6581 308.6136 311.4393 365.8089 391.5273 412.6650 419.3179 478.0490 499.2546 507.9431 588.2639 589.0610 629.8306 686.4209 694.2207 718.7808 761.0106 761.3981 797.1386 826.0164 851.1698 853.1077 882.6316 920.7989 982.4571 997.5621 1008.0663 1021.5781 1088.3890 1117.4954 1128.9707 1151.5871 1184.0365 1198.1980 1255.7122 1285.9308 1310.9149 1323.8252 1370.7205 1383.2903 1417.9219 1426.3938 1462.6418 1470.4070 1501.0510 1529.0413 1586.2814 1622.7841 1644.3701 1663.2994 3008.2108 3094.2865 3127.2125 3150.5065 3158.8098 3181.6971 3197.5991 3424.1348 3535.5199 8.6527 5.1101 5.6078 7.7690 4.4648 1.4085 2.9129 9.8306 6.7850 7.0105 6.8614 5.3837 3.5672 7.3105 6.1510 2.9439 6.5244 10.1863 7.0553 2.7476 5.1012 1.2290 7.1739 3.8440 6.1909 5.4121 5.5482 3.8472 1.2700 5.8819 6.3459 1.3242 1.5585 3.1472 1.3727 4.7419 1.3417 2.8309 4.1501 1.3270 1.3417 1.6542 2.4984 1.1773 2.3158 3.9192 1.4278 2.7552 8.2557 5.6431 1.2262 4.1011 1.0425 1.0747 2.2937 2.6089 4.9045 5.8291 8.1648 8.8405 1.0336 1.1011 1.0909 1.1011 1.0911 1.0947 1.0951 1.0765 1.0642 0.0070 0.0063 0.0209 0.0308 0.0250 0.0135 0.0309 0.1626 0.1732 0.1792 0.3558 0.3021 0.2039 0.5764 0.5555 0.2954 0.6759 1.3716 1.0361 0.4177 1.0401 0.2513 1.6767 1.0671 1.7579 1.6474 1.8931 1.3141 0.4755 2.3645 2.7088 0.5678 0.7154 1.5722 0.7806 2.7803 0.8033 1.7407 2.8965 0.9764 1.0076 1.2925 2.0637 0.9959 2.1515 3.8184 1.4456 2.8449 9.1391 6.3620 1.4525 4.9162 1.3140 1.3690 3.0450 3.5938 7.2713 9.0442 13.0076 14.4102 5.5109 6.2115 6.2854 6.4393 6.4146 6.5294 6.5972 7.4362 7.8375 0.6809 0.8749 0.0453 0.9568 7.4806 3.1284 2.4754 2.6564 0.6410 5.1337 19.5165 1.1743 7.0754 28.4073 1.3940 0.4658 19.5323 4.0076 3.5959 54.5924 23.9228 74.2239 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