Gaussian 09 GINC-KIMIK2034 CBGUSER 000058735 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.1541999999999 0 1 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25426.inp" -scrdir="/scratch/" chk=000058735.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 000058735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 9 12 13 14 10 13 11 8 8 9 10 11 10 14 11 12 13 12 15 16 17 14 18 1.7175 1.7151 1.2259 1.264 1.2641 1.4467 1.3663 1.4033 1.3166 1.3812 1.3799 1.288 1.3997 1.4873 1.0927 1.0926 1.099 1.3791 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 10 10 11 3 3 4 5 5 5 12 12 15 1 1 5 2 2 5 7 7 9 1 1 8 6 6 13 1 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 10 11 11 14 12 4 13 13 12 15 16 15 16 16 5 6 6 5 7 7 9 17 17 8 14 14 13 18 18 89.2794 124.7981 110.4077 124.7942 108.9645 106.9213 120.9249 119.5429 119.5322 97.8196 112.3027 112.3063 110.0773 110.0761 113.2109 115.9504 116.2427 127.8069 126.2592 124.8394 108.9014 115.95 123.5179 120.5321 120.3362 109.5944 130.0694 115.919 118.6531 125.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 10 10 10 11 11 11 9 9 11 11 9 9 10 10 14 14 10 10 12 12 11 11 3 3 4 4 5 5 15 15 16 16 1 1 8 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 13 13 13 13 10 10 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 11 11 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 14 5 6 8 14 12 15 16 12 15 16 1 6 1 6 2 7 2 7 1 5 13 18 2 5 9 17 1 14 1 14 7 17 7 17 7 17 6 18 6 18 179.9446 0.0057 179.9452 0.0 179.9968 64.4747 -64.4812 -0.0134 -115.5355 115.5086 0.0617 179.9924 -179.9266 0.0041 179.984 -0.0116 -0.0262 179.9782 -0.0094 -179.9399 0.0094 -179.9841 -179.9602 0.0354 -0.0477 -179.9941 -179.9245 0.008 0.0274 179.96 0.0384 179.9866 117.2992 -62.7526 -117.226 62.7222 -0.0054 179.9876 -179.9436 0.0494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 4656 NPrTT= 24176 LenC2= 4171 LenP2D= 14262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.79D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01147 0.01440 0.01561 0.01696 0.01750 0.01870 0.01921 0.02059 0.02129 0.02138 0.02237 0.02336 0.05880 0.07274 0.08350 0.09475 0.10052 0.12004 0.15848 0.16074 0.21823 0.23707 0.23997 0.24741 0.25000 0.25004 0.25017 0.25199 0.26112 0.29056 0.30887 0.33646 0.34196 0.34509 0.34878 0.35717 0.38554 0.41689 0.45519 0.46414 0.47451 0.50267 0.53883 0.56984 0.67811 0.76878 0.78376 0.98249 RFO step: Lambda=-7.29736300D-06. 1 2 0.00114672 0.00000072 0.00000989 0.00000988 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.51868 3.42125 2.32848 2.44645 2.45386 2.77784 2.60784 2.76725 2.51680 2.61357 2.78166 2.47120 2.71195 2.87091 2.09344 2.09343 2.06784 2.62882 2.06008 1.48514 2.14906 1.92283 2.21130 1.94694 1.88518 2.18110 2.05180 2.05028 1.75147 1.95822 1.95823 1.95143 1.95142 1.89179 2.07609 2.01198 2.19512 2.22212 2.20370 1.85737 2.00793 2.12907 2.14618 2.10628 1.95500 2.22191 2.02572 2.09568 2.16178 -3.14158 0.00005 3.14155 -0.00008 -3.14155 1.06742 -1.06735 -0.00002 -2.07423 2.07419 0.00031 -3.14132 -3.14121 0.00034 -3.14135 -0.00003 0.00018 3.14150 0.00000 -3.14155 -0.00007 -3.14156 3.14140 0.00007 -0.00009 3.14157 3.14064 -0.00091 0.00085 -3.14070 0.00007 -3.14159 2.07924 -1.06242 -2.07910 1.06243 0.00011 3.14159 -3.14152 -0.00004 0.00081 -0.00005 0.00108 0.00062 0.00051 0.00042 0.00056 0.00043 0.00009 0.00013 0.00026 0.00046 0.00060 0.00072 0.00015 0.00015 -0.00010 0.00045 0.00007 -0.00014 -0.00007 0.00006 0.00002 0.00014 0.00018 0.00032 -0.00016 -0.00017 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00006 0.00004 -0.00006 0.00001 0.00002 0.00002 -0.00003 -0.00021 0.00013 0.00008 0.00015 0.00027 -0.00043 -0.00022 0.00007 0.00015 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00009 0.00009 -0.00009 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00182 0.00230 -0.00014 0.00054 0.00069 0.00045 0.00008 0.00107 0.00057 0.00008 0.00169 0.00026 0.00059 0.00031 0.00026 0.00026 -0.00001 -0.00007 0.00013 -0.00054 -0.00050 -0.00009 0.00060 0.00027 0.00034 0.00063 -0.00034 -0.00045 0.00055 0.00009 0.00009 0.00033 0.00034 -0.00123 0.00084 -0.00005 -0.00079 0.00023 0.00030 -0.00052 -0.00028 -0.00044 0.00072 0.00010 0.00011 -0.00022 0.00021 0.00045 -0.00066 -0.00003 -0.00004 0.00005 0.00006 -0.00002 -0.00076 0.00072 -0.00002 -0.00076 0.00072 0.00000 0.00001 0.00001 0.00002 -0.00006 0.00006 -0.00006 0.00006 0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00007 0.00007 0.00002 0.00067 0.00066 -0.00067 -0.00067 -0.00003 0.00002 0.00052 0.00057 -0.00059 -0.00054 -0.00007 -0.00001 -0.00006 0.00000 0.00215 -0.00150 0.00075 0.00022 0.00000 0.00023 0.00046 0.00015 -0.00073 0.00012 -0.00025 0.00034 0.00063 0.00117 0.00014 0.00014 -0.00021 0.00062 0.00005 -0.00032 0.00023 0.00025 -0.00048 0.00056 0.00007 0.00017 -0.00012 -0.00005 -0.00038 -0.00014 -0.00014 0.00019 0.00021 0.00023 -0.00063 -0.00042 0.00105 -0.00003 -0.00011 0.00014 -0.00008 0.00046 -0.00038 0.00025 0.00093 -0.00118 -0.00075 -0.00012 0.00087 0.00000 -0.00001 -0.00002 0.00002 -0.00008 -0.00003 -0.00012 -0.00007 -0.00002 -0.00011 -0.00002 -0.00002 -0.00004 -0.00003 -0.00026 0.00014 -0.00025 0.00015 0.00000 -0.00001 0.00002 -0.00001 0.00023 -0.00016 0.00012 0.00007 0.00014 0.00010 -0.00007 -0.00011 -0.00003 0.00002 -0.00033 -0.00027 0.00025 0.00031 -0.00002 0.00001 0.00001 0.00004 0.00397 0.00081 0.00060 0.00076 0.00069 0.00068 0.00054 0.00122 -0.00016 0.00020 0.00144 0.00059 0.00122 0.00148 0.00040 0.00040 -0.00022 0.00055 0.00018 -0.00086 -0.00027 0.00016 0.00011 0.00083 0.00041 0.00085 -0.00040 -0.00045 0.00018 -0.00006 -0.00006 0.00053 0.00054 -0.00100 0.00021 -0.00047 0.00026 0.00019 0.00019 -0.00038 -0.00036 0.00002 0.00033 0.00036 0.00104 -0.00140 -0.00054 0.00033 0.00021 -0.00003 -0.00005 0.00003 0.00007 -0.00010 -0.00079 0.00061 -0.00009 -0.00078 0.00061 -0.00002 0.00000 -0.00003 -0.00001 -0.00031 0.00020 -0.00031 0.00021 0.00001 -0.00001 0.00005 -0.00003 0.00027 -0.00024 0.00019 0.00009 0.00080 0.00076 -0.00074 -0.00078 -0.00006 0.00004 0.00020 0.00030 -0.00033 -0.00023 -0.00009 0.00000 -0.00005 0.00004 3.52265 3.42205 2.32908 2.44722 2.45455 2.77851 2.60839 2.76847 2.51664 2.61377 2.78310 2.47180 2.71317 2.87239 2.09383 2.09383 2.06762 2.62937 2.06027 1.48428 2.14879 1.92299 2.21141 1.94777 1.88559 2.18195 2.05140 2.04983 1.75165 1.95816 1.95817 1.95196 1.95196 1.89078 2.07629 2.01151 2.19538 2.22231 2.20389 1.85698 2.00757 2.12910 2.14652 2.10663 1.95604 2.22051 2.02518 2.09602 2.16199 3.14157 0.00000 3.14158 -0.00001 3.14153 1.06663 -1.06674 -0.00011 -2.07502 2.07480 0.00029 -3.14132 -3.14124 0.00033 3.14152 0.00017 -0.00013 -3.14147 0.00001 -3.14156 -0.00002 -3.14159 -3.14151 -0.00016 0.00010 -3.14153 3.14144 -0.00015 0.00011 -3.14148 0.00001 -3.14155 2.07944 -1.06212 -2.07943 1.06220 0.00002 3.14159 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001083 0.000244 0.004275 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.601420e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 5 5 5 6 6 7 7 8 9 9 9 12 13 14 10 13 11 8 8 9 10 11 10 14 11 12 13 12 15 16 17 14 18 1.862 1.8104 1.2322 1.2946 1.2985 1.47 1.38 1.4644 1.3318 1.383 1.472 1.3077 1.4351 1.5192 1.1078 1.1078 1.0943 1.3911 1.0901 -DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 10 9 9 10 10 11 3 3 4 5 5 5 12 12 15 1 1 5 2 2 5 7 7 9 1 1 8 6 6 13 1 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 10 11 11 14 12 4 13 13 12 15 16 15 16 16 5 6 6 5 7 7 9 17 17 8 14 14 13 18 18 85.0924 123.1321 110.1698 126.6981 111.5513 108.0131 124.9677 117.5596 117.4726 100.3519 112.1977 112.1982 111.8088 111.808 108.3914 118.951 115.2777 125.7713 127.3179 126.2627 106.4194 115.0458 121.9869 122.9673 120.6807 112.0132 127.3061 116.0653 120.0737 123.8609 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 13 13 10 10 10 10 10 11 11 11 9 9 11 11 9 9 10 10 14 14 10 10 12 12 11 11 3 3 4 4 5 5 15 15 16 16 1 1 8 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 13 13 13 10 10 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 11 11 12 12 13 13 13 13 12 12 12 12 12 12 14 14 14 5 6 8 14 12 15 16 12 15 16 1 6 1 6 2 7 2 7 1 5 13 18 2 5 9 17 1 14 1 14 7 17 7 17 7 17 6 18 6 180.0006 0.0026 179.9973 -0.0047 180.0022 61.1584 -61.1547 -0.001 -118.8449 118.8421 0.018 -179.9843 -179.9782 0.0195 180.0138 -0.0018 0.0104 -180.0052 0.0002 -179.9975 -0.0042 -179.998 -180.011 0.0043 -0.0053 -180.0016 179.9453 -0.0523 0.0489 -179.9487 0.004 -179.9998 119.1316 -60.8722 -119.1237 60.8726 0.0063 179.9998 -179.9959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.606929 0.000000 3.873382 7.139321 0.000000 2.913962 7.255826 2.199504 0.000000 2.621080 2.346748 6.021921 5.511414 0.000000 2.585089 2.872904 4.267073 4.622164 2.409451 0.000000 4.837755 2.310824 8.256788 7.748970 2.264549 4.309512 0.000000 2.706587 6.491113 1.263966 1.264105 5.063214 3.697046 7.326465 0.000000 2.964921 3.525344 6.775573 5.801702 1.446675 3.736092 2.355343 5.660755 0.000000 1.717460 2.911100 4.677885 4.389520 1.366286 1.316573 3.579070 3.784156 2.493113 0.000000 3.973747 1.225917 7.067803 6.811714 1.403337 2.976252 1.379928 6.234889 2.340526 2.454445 0.000000 4.391673 3.322372 8.108982 7.267806 2.211463 4.594981 1.287980 7.050170 1.487347 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0.00175 0.00071 -0.00022 0.00122 0.00117 0.00426 0.00054 -0.00047 0.00157 0.00126 -0.00277 0.00204 0.00228 0.00000 -0.00600 -0.00732 0.01227 0.00067 -0.00048 -0.00024 -0.01560 0.00274 0.00343 -0.00094 -0.00120 0.00935 0.00260 0.02383 0.00001 -0.01880 -0.00007 0.04297 0.02365 -0.04911 0.02080 -0.00121 0.07485 -0.00003 -0.01059 0.11754 -0.00006 -0.00011 -0.00002 -0.08347 0.00697 -0.00002 -0.04407 0.00003 -0.01871 -0.04074 0.00002 -0.00006 -0.00006 -0.07123 -0.00020 0.00016 -0.04573 0.12165 -0.13882 0.11511 0.44147 -0.43153 0.46039 -0.19070 -0.00090 0.42339 0.03418 -0.00021 -0.22095 0.38773 0.47263 0.03168 1.26769 -0.84063 0.00068 -1.08287 -1.03631 1.25624 -0.38613 -0.00699 0.88867 -0.00456 0.98923 -0.13956 -0.00602 -0.99543 2.03013 1.10279 0.29715 -0.00617 -0.23822 0.10479 0.01012 -0.77404 0.42335 0.03516 -0.00317 -0.00269 -0.09215 0.81004 2.13063 0.00119 0.95402 -0.48041 0.00237 -0.00228 0.22214 0.00033 -0.94227 -1.15559 0.55162 0.00021 -0.34552 -0.64194 0.54276 0.08911 -0.18787 0.22938 0.27265 0.16093 1.23395 -1.05972 2.32082 -0.00093 0.65278 1.84822 3.53275 -1.25033 -0.26758 -1.30096 0.56921 0.84438 0.15862 -0.53483 0.00027 -0.24691 -0.12845 0.23878 -0.14819 -0.13276 0.08684 -0.04600 -0.00593 -0.01352 -0.10139 -0.03324 0.03414 -0.04487 0.02907 0.01709 -0.05861 0.05023 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74105 1.22733 0.97788 1.00605 1.10530 0.79637 1.79132 1.80015 1.80673 0.21080 0.20888 0.20869 0.62289 0.74474 0.81718 0.24559 0.45781 0.80462 1.13254 0.85911 0.98444 0.84019 1.34178 1.05786 0.97698 0.41399 0.18917 0.33356 1.13271 0.85885 0.98830 0.92858 1.11470 1.13797 1.05451 0.30786 0.31137 0.36334 1.13270 0.85886 0.98680 0.92791 1.34402 0.91159 1.05517 0.43409 0.18862 0.37106 1.15908 0.83108 0.82576 0.65677 0.98114 0.97549 1.18068 0.11137 0.03889 0.39946 1.15976 0.83025 0.89188 0.75144 0.98268 1.06336 0.88412 0.00916 0.11329 0.26989 1.15983 0.83016 0.90480 0.73550 1.13043 0.98069 0.81647 0.23884 -0.10188 0.26063 1.15951 0.83058 0.89566 0.57110 1.00412 0.97177 0.99839 0.12903 0.04499 0.29407 1.17419 0.81422 0.74062 0.63250 0.90504 0.81565 0.98525 0.04869 0.03664 0.26329 1.17427 0.81419 0.78325 0.37472 0.88056 0.90070 0.85411 -0.00464 0.13376 0.24343 1.17440 0.81412 0.80297 0.15958 0.85373 0.89885 0.79872 0.22283 0.03711 0.15968 1.17446 0.81403 0.78241 0.49700 0.92522 0.93988 0.70239 0.11916 0.09586 0.15674 1.17416 0.81413 0.76362 0.43647 0.81659 0.91285 0.94627 -0.03682 -0.00126 0.28680 1.17440 0.81411 0.77484 0.44926 0.86489 0.96640 0.76483 0.15437 0.11801 0.17086 0.50582 0.20876 0.50587 0.20867 0.50814 0.22468 0.50751 0.18395 3.4727 -5.3579 -0.0008 6.3849 -115.7266 -87.5978 -83.0005 -23.6089 -0.0132 0.0035 -20.2849 7.8438 12.4411 -23.6089 -0.0132 0.0035 93.2725 8.2871 -0.0042 18.4925 -28.2410 -0.0205 4.9497 7.3720 0.0001 -0.0075 -4358.8052 -711.9348 -87.1053 -213.5507 -0.2507 -114.2186 0.0091 -0.0033 0.0086 -715.4950 -580.9547 -130.5381 0.0042 -0.0024 3.7521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.882643 0.000000 4.008063 7.222678 0.000000 2.985520 7.483823 2.299799 0.000000 2.803420 2.418752 6.131870 5.718772 0.000000 2.712688 2.982096 4.245101 4.677705 2.413909 0.000000 5.083815 2.414671 8.445500 8.045374 2.351534 4.434009 0.000000 2.826428 6.668998 1.294607 1.298525 5.229045 3.729836 7.578764 0.000000 3.110392 3.599596 6.961079 6.071278 1.469968 3.757211 2.387515 5.883931 0.000000 1.862003 3.038685 4.756848 4.523351 1.380012 1.331832 3.695992 3.901934 2.506543 0.000000 4.221655 1.232177 7.177992 7.055061 1.464366 3.035080 1.471989 6.425363 2.406160 2.542460 0.000000 4.592713 3.433917 8.320871 7.570608 2.295958 4.690730 1.307705 7.308890 1.519221 3.641344 2.251078 0.000000 1.810446 5.248180 2.335534 2.337748 3.835306 2.353458 6.175690 1.435104 4.628616 2.483543 4.993540 5.988957 0.000000 2.664752 4.347243 2.877492 3.657852 3.576769 1.383042 5.755570 2.532712 4.732952 2.244957 4.395709 5.868785 1.391112 0.000000 3.043523 4.306193 6.933758 5.854059 2.149065 4.136970 3.133691 5.801405 1.107799 2.868487 3.167064 2.187635 4.659032 4.947675 0.000000 3.043172 4.306081 6.933422 5.853501 2.149068 4.137087 3.133634 5.801266 1.107796 2.868469 3.167047 2.187623 4.658926 4.947705 1.796891 0.000000 5.402701 4.438944 9.257924 8.333082 3.353763 5.763244 2.103217 8.189144 2.305356 4.661766 3.302561 1.094255 6.922850 6.903722 2.713536 2.713524 0.000000 3.720551 4.868863 2.712622 4.147770 4.523903 2.147630 6.572486 2.878010 5.763471 3.257463 5.147306 6.817192 2.193983 1.090149 5.998521 5.998617 7.875985 0.000000 1.7959632 0.3218513 0.2734190 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= 150 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4656 NPrTT= 24176 LenC2= 4138 LenP2D= 14058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1072.29607056600 -1071.21626368862 1.079806877384 -1071.99076112525 -0.774497436637 -1072.52873534780 -0.537974222550 -1072.53648879231 -0.007753444508 -1072.51661504397 0.019873748339 -1072.70630694679 -0.189691902816 -1072.71746673294 -0.011159786150 -1072.72259865743 -0.005131924489 -1072.72302864203 -0.000429984601 -1072.72304285384 -0.000014211813 -1072.72304675806 -0.000003904223 -1072.72299620929 0.000050548774 -1072.72299536302 0.000000846269 -1072.72299633333 -0.000000970314 -1072.72299633419 -0.000000000856 -1072.72299640351 -0.000000069323 -1072.72299640954 -0.000000006021 -1072.72299640979 -0.000000000253 -1072.72299640980 -0.000000000012 -1072.72299640981 -0.000000000011 -1072.72299640983 -0.000000000017 -1072.72299641 22 1.070364300040e+03 -4.463208720733e+03 1.350336738978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36627098e+00 -2.10797077e+00 -3.02080717e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 -0.009120152 -0.079197787 0.000005743 -0.002298425 0.029448190 0.000005817 -0.019241998 0.040082073 0.000020234 0.003809596 -0.048341058 0.000047512 -0.016749808 0.002527235 -0.000037344 -0.006804574 0.023610547 -0.000015344 0.046264487 -0.016237822 -0.000017336 -0.011783612 0.006841568 -0.000082639 -0.000877827 0.003684624 -0.000132567 0.022409772 0.004768950 0.000059586 -0.013043109 0.040410728 0.000003731 0.028878413 -0.039553180 0.000085231 -0.003289377 0.020578172 0.000004730 -0.001273085 0.021638519 -0.000007585 -0.006555255 -0.008838313 -0.003791825 -0.006573659 -0.008884703 0.003866493 0.000640127 0.004158874 -0.000014818 -0.004391514 0.003303383 0.000000383 0.079197787 0.019721237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.75293844043 -1072.75311735031 -0.000178909879 -1072.75304931267 0.000068037635 -1072.75318351959 -0.000134206921 -1072.75320411295 -0.000020593363 -1072.75320917824 -0.000005065288 -1072.75317120990 0.000037968347 -1072.75317014860 0.000001061291 -1072.75317139828 -0.000001249676 -1072.75317121439 0.000000183891 -1072.75317144697 -0.000000232578 -1072.75317147575 -0.000000028780 -1072.75317147678 -0.000000001033 -1072.75317147684 -0.000000000065 -1072.75317147683 0.000000000017 -1072.75317148 15 1.069004367040e+03 -4.405021202064e+03 1.322291891656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74112 1.22722 0.97943 1.00546 1.10957 0.83242 1.78968 1.79653 1.80739 0.21160 0.21026 0.20923 0.59317 0.68605 0.81588 0.30432 0.49491 0.85154 1.13258 0.85906 0.98915 0.84333 1.32163 1.05474 0.98507 0.40208 0.18939 0.33788 1.13278 0.85880 0.99316 0.93485 1.16512 1.05517 1.05865 0.34650 0.28598 0.37349 1.13279 0.85880 0.99258 0.93512 1.33832 0.88893 1.05043 0.44042 0.19921 0.37810 1.15919 0.83105 0.82514 0.69535 0.95913 0.96292 1.16479 0.10529 0.05722 0.41052 1.15976 0.83029 0.89011 0.75361 0.98514 1.04733 0.89206 0.02873 0.11530 0.28275 1.16000 0.83006 0.90991 0.78788 1.08999 0.96067 0.80723 0.26307 -0.06402 0.27333 1.15962 0.83054 0.89326 0.62478 0.98731 0.95420 0.98258 0.13727 0.03661 0.30304 1.17426 0.81426 0.73753 0.65617 0.88895 0.80469 0.97544 0.05895 0.04581 0.24328 1.17449 0.81419 0.77711 0.43326 0.85189 0.85980 0.82175 -0.00134 0.13339 0.23994 1.17459 0.81416 0.80311 0.21294 0.82022 0.87748 0.76988 0.20065 0.03639 0.16088 1.17452 0.81409 0.78479 0.50324 0.91675 0.92812 0.69777 0.12498 0.06923 0.16998 1.17436 0.81412 0.76162 0.47966 0.78746 0.87950 0.91888 -0.03645 0.00520 0.28494 1.17443 0.81414 0.77537 0.45927 0.85895 0.96134 0.76176 0.15106 0.09020 0.17762 0.50083 0.21978 0.50083 0.21978 0.50743 0.22360 0.50290 0.19090 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N N C C C C C C H H H H 0.334228 -0.114904 -0.204514 -0.214690 -0.170605 0.014919 -0.018124 0.090777 -0.399324 -0.104485 0.129684 -0.183486 -0.069286 -0.224143 0.279395 0.279388 0.268973 0.306198 0.00000 1.55394634e+00 -2.04171083e+00 -1.46738493e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9497 -5.1895 -0.0037 6.5216 -115.3014 -86.6696 -84.2750 -23.0214 0.0029 -0.0005 -19.8861 8.7458 11.1403 -23.0214 0.0029 -0.0005 106.4818 10.1403 -0.0001 22.4599 -31.1292 -0.0608 6.5060 9.4021 -0.0094 -0.0054 -4615.1966 -746.2909 -89.4619 -224.3980 0.0890 -112.1908 -0.0344 0.0012 -0.0195 -755.4043 -622.5836 -138.3484 -0.0057 -0.0076 4.5931 0 -1072.7531715 8.567E-9 3.586E-4 -14.7848152,6.502259,8.2825562,-17.115865,0.0021898,-0.0003429 C01 [X(C6H4N4O3S1)] 1.5539463 -2.0417108 -0.0014674 @ -0.000629380 -0.000619645 -0.000007479 -0.000040527 0.001084410 -0.000012324 -0.000237722 0.000596649 -0.000084191 0.000052796 -0.000545625 -0.000082280 0.000124442 0.000021148 -0.000005689 0.000021279 -0.000109740 0.000007453 0.000095618 0.000290989 -0.000015539 -0.000450562 0.000029708 0.000234130 -0.000373207 -0.000185751 -0.000008757 0.000100328 0.000632195 -0.000000983 0.000179709 -0.000571214 0.000033854 0.000880776 -0.000543837 0.000006409 0.000893842 -0.000662462 -0.000051970 -0.000307305 0.000669192 -0.000019249 -0.000114289 -0.000114626 -0.000066235 -0.000113263 -0.000115154 0.000068952 -0.000081417 0.000064542 0.000001015 -0.000001118 0.000079223 0.000002883 208.1541999999999 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000058735 EM64L-G09RevD.01 28-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H4N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1541999999999 0 1 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25875.inp" -scrdir="/scratch/" chk=000058735-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 000058735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001085 0.000358 0.007195 0.002296 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.401721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.9717572284 156 364 156 54 54 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.882643 0.000000 4.008063 7.222679 0.000000 2.985520 7.483822 2.299799 0.000000 2.803420 2.418752 6.131870 5.718772 0.000000 2.712688 2.982095 4.245102 4.677706 2.413909 0.000000 5.083815 2.414671 8.445500 8.045374 2.351534 4.434008 0.000000 2.826428 6.668997 1.294606 1.298526 5.229045 3.729836 7.578764 0.000000 3.110392 3.599596 6.961079 6.071278 1.469969 3.757211 2.387515 5.883931 0.000000 1.862003 3.038685 4.756848 4.523351 1.380012 1.331832 3.695992 3.901934 2.506544 0.000000 4.221655 1.232176 7.177993 7.055062 1.464366 3.035079 1.471989 6.425363 2.406161 2.542460 0.000000 4.592713 3.433917 8.320871 7.570608 2.295957 4.690730 1.307705 7.308890 1.519221 3.641344 2.251078 0.000000 1.810446 5.248179 2.335535 2.337748 3.835306 2.353457 6.175690 1.435105 4.628616 2.483543 4.993539 5.988957 0.000000 2.664752 4.347242 2.877493 3.657852 3.576769 1.383042 5.755570 2.532713 4.732953 2.244956 4.395708 5.868784 1.391112 0.000000 3.043523 4.306193 6.933759 5.854060 2.149064 4.136969 3.133691 5.801405 1.107798 2.868488 3.167064 2.187635 4.659032 4.947674 0.000000 3.043171 4.306081 6.933422 5.853501 2.149068 4.137087 3.133634 5.801267 1.107797 2.868470 3.167048 2.187624 4.658926 4.947705 1.796891 0.000000 5.402700 4.438944 9.257924 8.333082 3.353763 5.763244 2.103217 8.189144 2.305355 4.661766 3.302561 1.094255 6.922849 6.903722 2.713535 2.713524 0.000000 3.720551 4.868862 2.712623 4.147771 4.523903 2.147630 6.572486 2.878011 5.763472 3.257463 5.147306 6.817192 2.193984 1.090150 5.998521 5.998617 7.875985 0.000000 C6H4N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:12,9,14,13,11,10,7,6,5,8,2,3,4,1/E:(12,13)/CRV:1.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1,13.1/rA:18SO1O1O1NN2N2NCC3C3C3C3C3HHHH/rB:;;;;;;s3s4;s5;s1s5s6;s2s5s7;s7s9;s1s8;s6s13;s9;s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;; 1.7959631 0.3218513 0.2734190 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= 4656 NPrTT= 24176 LenC2= 4138 LenP2D= 14058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.13D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1072.32515169253 -1071.13623201160 1.188919680932 -1071.77698153200 -0.640749520400 -1071.74914171242 0.027839819582 -1072.71869220564 -0.969550493225 -1072.68934465742 0.029347548223 -1072.72868370089 -0.039339043472 -1072.75300436541 -0.024320664520 -1072.75310164834 -0.000097282928 -1072.75319080016 -0.000089151818 -1072.75320674984 -0.000015949679 -1072.75320876426 -0.000002014422 -1072.75317092717 0.000037837088 -1072.75316922884 0.000001698336 -1072.75317105355 -0.000001824714 -1072.75317106935 -0.000000015798 -1072.75317117524 -0.000000105890 -1072.75317118529 -0.000000010054 -1072.75317118570 -0.000000000411 -1072.75317118573 -0.000000000031 -1072.75317118572 0.000000000012 -1072.75317119 21 1.069004366996e+03 -4.405021168953e+03 1.322291873543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 939524096 MDV= 864441998 LenX= 864441998 LenY= 864417221 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= 12246 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928913. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.66D-15 1.75D-09 XBig12= 8.69D+02 2.63D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.66D-15 1.75D-09 XBig12= 5.81D+02 5.92D+00. 54 vectors produced by pass 2 Test12= 9.66D-15 1.75D-09 XBig12= 2.21D+00 2.10D-01. 54 vectors produced by pass 3 Test12= 9.66D-15 1.75D-09 XBig12= 7.72D-03 1.11D-02. 53 vectors produced by pass 4 Test12= 9.66D-15 1.75D-09 XBig12= 3.73D-06 2.60D-04. 22 vectors produced by pass 5 Test12= 9.66D-15 1.75D-09 XBig12= 4.70D-10 2.70D-06. 2 vectors produced by pass 6 Test12= 9.66D-15 1.75D-09 XBig12= 1.02D-13 5.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.60D-15 Solved reduced A of dimension 293 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.904 -2.062 133.370 -0.007 -0.005 47.926 457.196 -50.298 412.532 -0.027 -0.014 73.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT647.100S 2017-05-28T09:36:47.000+02:00 -88.17454 -18.81124 -18.81113 -18.79863 -14.22970 -14.11390 -14.06368 -14.05313 -10.07291 -10.05524 -10.01399 -10.01377 -10.01326 -9.99226 -7.77526 -5.79718 -5.79322 -5.78610 -1.12141 -1.02629 -0.97039 -0.96544 -0.94210 -0.88625 -0.80487 -0.74861 -0.73568 -0.68710 -0.64056 -0.60408 -0.55735 -0.52796 -0.51147 -0.50321 -0.48583 -0.48533 -0.47657 -0.46006 -0.44443 -0.43573 -0.42198 -0.40750 -0.40324 -0.37824 -0.34322 -0.31474 -0.29788 -0.28923 -0.28132 -0.27639 -0.26716 -0.25743 -0.24741 -0.24488 -0.15744 -0.13490 -0.08351 -0.07529 -0.03489 -0.02242 -0.01036 0.02417 0.05220 0.06314 0.07071 0.08902 0.11017 0.11410 0.13257 0.13550 0.16167 0.18188 0.18554 0.19157 0.21396 0.22816 0.23824 0.24424 0.25969 0.25995 0.26705 0.27260 0.27928 0.30105 0.31027 0.32655 0.32858 0.34171 0.34937 0.35842 0.38824 0.41560 0.41890 0.43962 0.45862 0.47911 0.49401 0.49683 0.50062 0.52097 0.52443 0.53971 0.54770 0.56996 0.58188 0.58454 0.59474 0.61834 0.62384 0.66732 0.70161 0.71780 0.72002 0.73890 0.75267 0.75283 0.78124 0.79935 0.82861 0.84789 0.85294 0.87427 0.88707 0.91762 0.97456 0.98297 1.01723 1.02592 1.06727 1.16332 1.20889 1.28847 1.32064 1.39809 1.42615 1.52666 1.62379 1.72328 5.04138 5.07137 5.20045 7.41280 22.29756 22.37418 22.37931 22.40272 22.51656 22.57993 31.30941 31.41855 31.44608 31.48254 41.43643 41.48771 41.53922 191.68010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N N N N C C C C C C H H H H 0.334228 -0.114902 -0.204514 -0.214690 -0.170607 0.014920 -0.018124 0.090777 -0.399324 -0.104484 0.129683 -0.183486 -0.069285 -0.224144 0.279395 0.279388 0.268972 0.306198 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 S O O O N N N N C C C C C C 0.334228 -0.114902 -0.204514 -0.214690 -0.170607 0.014920 -0.018124 0.090777 0.159459 -0.104484 0.129683 0.085487 -0.069285 0.082054 0.00000 -1.55162230e+00 -2.04347269e+00 1.46781168e-03 2.15904485e+02 -2.06188052e+00 1.33370384e+02 -7.48940347e-03 -5.15800122e-03 4.79259717e+01 -16.1704 -8.4097 -6.4552 -0.0015 -0.0015 0.0013 22.0237 55.5167 86.9293 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0147 55.5096 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