Gaussian 09 GINC-KIMIK2021 CBGUSER 000255441 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.08919999999995 0 1 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25427.inp" -scrdir="/scratch/" chk=000255441.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000255441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 11 11 11 13 13 13 10 12 7 8 10 11 8 13 17 10 12 18 9 9 12 14 15 16 19 20 21 1.215 1.2066 1.1896 1.4169 1.4528 1.4872 1.3739 1.4783 1.018 1.3911 1.4588 1.0328 1.4222 1.4153 1.4523 1.1161 1.1022 1.1022 1.1091 1.1015 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 8 8 13 10 10 12 3 4 4 5 7 7 8 1 1 4 4 4 4 14 14 15 2 2 6 5 5 5 19 19 20 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 11 11 13 17 17 12 18 18 9 5 9 9 8 12 12 4 6 6 14 15 16 15 16 16 6 9 9 19 20 21 20 21 21 123.022 121.8034 115.1745 125.1426 120.4857 114.3695 125.2684 117.2274 117.5041 120.8581 115.5361 118.5325 125.9313 117.8774 119.8721 122.2501 119.4861 124.7507 115.7632 109.5655 111.4297 111.4356 106.5272 106.5464 111.0885 114.7674 130.0791 115.1534 111.485 109.5467 111.5276 108.5674 106.9567 108.6531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 13 13 17 17 8 8 8 17 17 17 12 12 18 18 10 10 18 18 3 3 4 4 5 5 7 7 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 12 5 9 5 9 1 6 1 6 14 15 16 14 15 16 4 9 4 9 19 20 21 19 20 21 1 4 1 4 2 9 2 9 8 12 7 12 7 12 2 6 2 6 -179.3952 0.488 0.4494 -179.6674 -179.8176 0.2737 0.3283 -179.5804 179.7504 62.1166 -62.5885 -0.3936 -118.0273 117.2676 179.5879 -0.2854 -0.9742 179.1526 -58.6375 -178.8277 60.8476 121.8942 1.704 -118.6207 179.7089 -0.3879 -0.1925 179.7107 179.7951 -0.244 -0.3038 179.6572 -179.747 0.018 178.5739 -1.1851 -1.5562 178.6847 1.2553 -178.6984 -178.9903 1.056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4190 LenP2D= 14769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.71D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00642 0.00981 0.01125 0.01162 0.01226 0.01340 0.01390 0.01453 0.01485 0.01572 0.01839 0.02043 0.04490 0.07017 0.07178 0.07543 0.07709 0.15653 0.15819 0.16000 0.16006 0.16012 0.16016 0.16121 0.16171 0.19804 0.22121 0.23877 0.24044 0.25001 0.25004 0.25065 0.25607 0.27970 0.32049 0.32685 0.32756 0.33440 0.33446 0.33508 0.33672 0.34752 0.35463 0.35870 0.36872 0.39671 0.40670 0.42451 0.44404 0.46110 0.46832 0.54565 0.72626 0.82008 0.96774 1.00542 RFO step: Lambda=-6.70556108D-07. 1 2 3 0.00132804 0.00000120 0.00000000 0.00000075 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.38133 2.37537 2.44363 2.65984 2.71065 2.79500 2.58504 2.79249 1.92696 2.61293 2.71904 1.93780 2.68265 2.71082 2.78398 2.07887 2.08999 2.08994 2.07953 2.08774 2.07953 2.14634 2.12164 2.01520 2.26503 2.02068 1.99748 2.24017 2.02760 2.01542 2.06242 1.99949 2.09453 2.18917 2.00593 2.18065 2.09660 2.12371 2.15901 2.00047 1.86177 1.94345 1.94303 1.89008 1.89109 1.93157 2.06018 2.23478 1.98822 1.94507 1.86753 1.94631 1.91950 1.86541 1.92064 -3.13951 0.00313 0.00033 -3.14021 -3.13932 0.00258 0.00392 -3.13736 -3.13971 1.08466 -1.07992 0.00025 -2.05855 2.06005 3.13470 -0.00800 -0.00803 3.13245 -1.02335 -3.12234 1.05974 2.11937 0.02039 -2.08072 3.14112 -0.00080 -0.00217 3.13910 3.13735 -0.00617 -0.00256 3.13711 -3.13832 -0.00249 3.12550 -0.01063 -0.01493 3.13213 0.01549 -3.12394 -3.13215 0.01160 0.00016 0.00020 0.00010 -0.00011 0.00013 -0.00003 -0.00003 0.00001 0.00004 -0.00001 0.00010 0.00000 0.00031 -0.00001 0.00017 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00014 -0.00010 -0.00004 0.00006 -0.00001 -0.00005 -0.00012 -0.00011 0.00003 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00006 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00015 -0.00006 -0.00008 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00016 0.00017 -0.00005 -0.00006 0.00016 0.00001 0.00004 -0.00005 0.00004 -0.00013 0.00010 0.00001 0.00087 -0.00013 -0.00012 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00003 0.00012 0.00013 -0.00019 0.00006 0.00008 0.00009 -0.00016 -0.00010 -0.00014 0.00005 0.00010 -0.00006 -0.00003 0.00009 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00015 -0.00011 -0.00004 0.00003 0.00000 -0.00002 0.00004 -0.00001 0.00033 0.00021 0.00018 0.00006 -0.00048 0.00027 -0.00033 0.00041 -0.00075 -0.00072 -0.00074 -0.00089 -0.00086 -0.00088 0.00011 0.00024 -0.00040 -0.00027 -0.00032 -0.00029 -0.00030 0.00019 0.00022 0.00021 0.00019 -0.00057 0.00032 -0.00044 -0.00005 0.00036 -0.00018 0.00023 -0.00003 0.00013 -0.00028 -0.00043 -0.00042 -0.00057 0.00046 0.00000 0.00063 0.00017 0.00004 0.00007 0.00018 -0.00012 0.00016 -0.00003 -0.00010 0.00006 0.00005 0.00007 0.00011 0.00000 -0.00008 0.00004 0.00055 -0.00003 0.00006 0.00002 -0.00007 0.00004 -0.00001 0.00014 0.00004 -0.00018 0.00038 -0.00026 -0.00012 0.00022 -0.00010 -0.00013 -0.00045 -0.00003 0.00005 -0.00003 -0.00006 0.00010 -0.00004 0.00001 0.00016 -0.00017 -0.00006 0.00015 -0.00014 -0.00008 0.00015 -0.00002 0.00054 -0.00035 -0.00019 -0.00002 -0.00010 -0.00014 0.00016 0.00013 -0.00003 -0.00038 -0.00202 -0.00054 -0.00217 0.00030 0.00026 0.00044 0.00041 0.00136 0.00141 0.00143 0.00122 0.00127 0.00129 -0.00161 0.00013 -0.00058 0.00116 -0.00037 -0.00050 -0.00032 -0.00139 -0.00151 -0.00133 0.00105 0.00109 0.00020 0.00024 -0.00092 -0.00058 -0.00007 0.00026 -0.00049 -0.00002 0.00296 0.00250 0.00113 0.00068 -0.00138 -0.00176 -0.00088 -0.00126 0.00021 0.00024 0.00013 -0.00018 0.00033 -0.00002 -0.00006 0.00001 0.00009 -0.00006 0.00022 0.00001 0.00080 -0.00008 0.00043 -0.00003 0.00008 0.00004 -0.00007 0.00004 -0.00001 0.00006 0.00001 -0.00007 0.00052 -0.00045 -0.00006 0.00030 -0.00001 -0.00029 -0.00054 -0.00017 0.00010 0.00007 -0.00012 0.00007 0.00005 0.00002 0.00017 -0.00020 -0.00008 0.00018 -0.00011 -0.00011 0.00015 -0.00004 0.00050 -0.00020 -0.00030 -0.00006 -0.00007 -0.00015 0.00015 0.00017 -0.00004 -0.00006 -0.00181 -0.00036 -0.00211 -0.00018 0.00053 0.00011 0.00081 0.00061 0.00070 0.00069 0.00033 0.00041 0.00041 -0.00149 0.00037 -0.00098 0.00088 -0.00069 -0.00079 -0.00061 -0.00120 -0.00130 -0.00112 0.00124 0.00052 0.00052 -0.00020 -0.00096 -0.00022 -0.00025 0.00049 -0.00053 0.00011 0.00268 0.00207 0.00072 0.00011 -0.00092 -0.00175 -0.00026 -0.00109 2.38154 2.37561 2.44376 2.65966 2.71098 2.79497 2.58498 2.79250 1.92705 2.61287 2.71926 1.93781 2.68345 2.71074 2.78441 2.07884 2.09007 2.08998 2.07946 2.08778 2.07953 2.14639 2.12165 2.01514 2.26554 2.02023 1.99742 2.24046 2.02759 2.01513 2.06188 1.99932 2.09463 2.18924 2.00581 2.18072 2.09665 2.12373 2.15918 2.00027 1.86169 1.94363 1.94293 1.88996 1.89124 1.93153 2.06068 2.23459 1.98792 1.94501 1.86746 1.94617 1.91965 1.86558 1.92060 -3.13956 0.00132 -0.00002 3.14086 -3.13950 0.00311 0.00403 -3.13654 -3.13910 1.08536 -1.07923 0.00058 -2.05814 2.06046 3.13321 -0.00762 -0.00902 3.13333 -1.02405 -3.12313 1.05913 2.11817 0.01909 -2.08184 -3.14083 -0.00028 -0.00165 3.13890 3.13639 -0.00639 -0.00281 3.13760 -3.13885 -0.00238 3.12817 -0.00856 -0.01421 3.13224 0.01457 -3.12570 -3.13240 0.01052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000307 0.000063 0.006536 0.001328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.846784e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 11 11 11 13 13 13 10 12 7 8 10 11 8 13 17 10 12 18 9 9 12 14 15 16 19 20 21 1.2601 1.257 1.2931 1.4075 1.4344 1.479 1.3679 1.4777 1.0197 1.3827 1.4389 1.0254 1.4196 1.4345 1.4732 1.1001 1.106 1.1059 1.1004 1.1048 1.1004 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0 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 8 8 10 8 8 13 10 10 12 3 4 4 5 7 7 8 1 1 4 4 4 4 14 14 15 2 2 6 5 5 5 19 19 20 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 10 11 11 13 17 17 12 18 18 9 5 9 9 8 12 12 4 6 6 14 15 16 15 16 16 6 9 9 19 20 21 20 21 21 122.976 121.5612 115.4627 129.7764 115.7765 114.4471 128.352 116.1728 115.4751 118.1682 114.5624 120.0076 125.43 114.9313 124.9419 120.126 121.6795 123.7021 114.6184 106.6715 111.3513 111.3277 108.2934 108.3512 110.6707 118.0396 128.0437 113.9166 111.4443 107.0016 111.5156 109.9792 106.8801 110.0447 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 10 11 11 8 8 11 11 8 8 8 10 10 10 13 13 17 17 8 8 8 17 17 17 12 12 18 18 10 10 18 18 3 3 4 4 5 5 7 7 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 8 8 8 8 13 13 13 13 13 13 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 5 9 5 9 1 6 1 6 14 15 16 14 15 16 4 9 4 9 19 20 21 19 20 21 1 4 1 4 2 9 2 9 8 12 7 12 7 12 2 6 2 -179.8805 0.1793 0.0192 180.0789 -179.8701 0.148 0.2246 -179.7573 -179.8924 62.1467 -61.8747 0.0144 -117.9465 118.0321 179.6052 -0.4583 -0.4604 179.4761 -58.6339 -178.8968 60.7186 121.431 1.1681 -119.2166 -180.0271 -0.0456 -0.1243 179.8572 179.7569 -0.3534 -0.1464 179.7433 -179.8125 -0.1428 179.0779 -0.6091 -0.8554 179.4576 0.8876 -178.9889 -179.4587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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-0.05130 0.14861 0.08683 0.03111 -0.01838 -0.91607 0.57255 -1.05630 0.06861 0.51008 -0.04182 -0.20744 0.15437 0.89013 0.19374 -1.92699 0.74422 0.63616 -0.20324 0.07244 0.17879 0.04028 0.06548 0.41436 0.43582 -0.06550 0.20991 0.06345 -0.02249 -0.02826 -0.08149 -0.11275 -0.13643 -0.00342 0.02245 -0.02437 0.04234 -0.03591 -0.00123 0.02056 0.00468 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 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13243 0.85926 0.97073 0.83450 1.05684 1.29988 1.06125 0.20713 0.42683 0.37634 1.13245 0.85919 0.97513 0.83536 1.29518 1.09705 1.01734 0.39301 0.21585 0.35169 1.13255 0.85900 0.98266 0.90898 1.26333 1.15965 0.93542 0.36694 0.24737 0.32277 1.15919 0.83108 0.81909 0.73330 0.94796 0.95534 1.17355 0.07584 0.12649 0.43362 1.15908 0.83125 0.81805 0.72555 0.98522 0.95988 1.17465 0.14354 0.13023 0.45650 1.15924 0.83100 0.83374 0.73581 0.98218 0.97073 1.15086 0.11620 0.17177 0.46696 1.15998 0.82987 0.92620 0.75532 0.95201 1.12637 0.76516 0.14624 0.11672 0.23336 1.17447 0.81409 0.77989 0.23825 0.83543 0.90714 0.78159 -0.06102 -0.05193 0.16163 1.17417 0.81402 0.75137 0.38977 0.85973 0.87520 0.92375 0.03180 0.00770 0.28378 1.17442 0.81440 0.79363 0.12157 0.87661 0.85286 0.79274 0.05216 0.17020 0.14658 1.17422 0.81439 0.72879 0.73118 0.92700 0.81535 0.95358 0.22348 0.11698 0.18977 1.17448 0.81398 0.79376 0.19752 0.82677 0.92737 0.76838 0.08388 0.08848 0.15103 1.17429 0.81435 0.73868 0.69387 0.75603 0.94912 0.96781 0.06767 0.19300 0.24304 0.49186 0.20267 0.51028 0.24766 0.51016 0.24717 0.49437 0.16386 0.47705 0.16632 0.50337 0.22911 0.51431 0.28103 0.50327 0.22806 2.5419 -7.9948 -0.3406 8.3961 -91.6886 -66.4357 -74.3288 7.7448 2.7059 -1.9161 -14.2043 11.0487 3.1556 7.7448 2.7059 -1.9161 -15.4345 -42.1163 -18.8283 26.2182 -24.8204 -6.3905 -3.8310 8.8088 -10.3414 6.1302 -1822.5412 -1182.8430 -115.7153 28.8921 148.2095 84.0896 -18.2153 104.1768 2.8277 -429.6177 -275.8724 -229.0834 -6.9371 32.7256 -0.8704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.641675 0.000000 6.371015 2.809360 0.000000 2.354587 4.129208 4.782829 0.000000 4.688864 4.929889 4.124345 2.335192 0.000000 2.330984 2.313167 4.291026 2.371047 4.138970 0.000000 5.579731 3.065894 1.293114 3.710895 2.831244 3.792043 0.000000 3.642730 3.712660 3.591543 1.407526 1.367943 2.777561 2.406218 0.000000 4.166046 2.456179 2.328202 2.461402 2.490828 2.441184 1.419597 1.434505 0.000000 1.260148 3.626498 5.125963 1.434416 3.686548 1.382705 4.320500 2.497296 2.905941 0.000000 2.744715 5.604543 6.097561 1.479048 2.750351 3.704507 4.924639 2.519519 3.829776 2.463607 0.000000 3.686073 1.256994 2.874602 2.878406 3.809086 1.438854 2.565398 2.519832 1.473216 2.539905 4.356399 0.000000 6.123740 5.534368 3.922536 3.773245 1.477721 5.278944 2.752195 2.577117 3.145162 5.053184 4.192725 4.612985 0.000000 2.161990 5.952757 6.863907 2.081190 3.822760 3.800307 5.769682 3.388889 4.541689 2.423373 1.100091 4.759818 5.280069 0.000000 3.486910 6.123923 6.361211 2.145204 2.776909 4.357539 5.152091 2.863778 4.208277 3.198545 1.105976 4.884135 4.087829 1.788063 0.000000 3.489880 6.117920 6.367314 2.144890 2.772707 4.355378 5.157511 2.861594 4.207423 3.198828 1.105949 4.880107 4.079864 1.788692 1.819297 0.000000 4.647028 5.738977 5.139121 2.423648 1.019704 4.606774 3.846534 2.030822 3.367672 3.858059 2.235879 4.549419 2.114397 3.332905 2.111460 2.112575 0.000000 2.537464 2.477627 4.934647 3.296197 5.163762 1.025441 4.631655 3.803002 3.361608 2.052852 4.510467 2.095490 6.293156 4.408155 5.183687 5.181236 5.606583 0.000000 6.490973 5.394817 3.558567 4.206166 2.140948 5.424217 2.541843 2.936793 3.180893 5.368689 4.782004 4.605724 1.100442 5.834864 4.886250 4.539807 2.863890 6.403042 0.000000 6.730038 6.610208 5.000770 4.392718 2.087804 6.177646 3.854393 3.406360 4.188985 5.770970 4.461821 5.639707 1.104783 5.559254 4.212364 4.196402 2.226553 7.202001 1.806188 0.000000 6.503502 5.426253 3.568470 4.216240 2.141827 5.446293 2.549674 2.949390 3.201272 5.383899 4.784339 4.632423 1.100442 5.839383 4.543602 4.879570 2.853563 6.426840 1.767826 1.806911 0.000000 1.0309978 0.7668753 0.4422827 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4180 LenP2D= 14715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -676.905031721105 -676.878099251692 0.026932469413 -676.915032005458 -0.036932753766 -675.260313809575 1.654718195882 -677.141861030015 -1.881547220440 -677.096608645699 0.045252384316 -677.179304621978 -0.082695976278 -677.227582064716 -0.048277442738 -677.230796439939 -0.003214375223 -677.231214228361 -0.000417788422 -677.231238849519 -0.000024621158 -677.231242194811 -0.000003345292 -677.231181211444 0.000060983367 -677.231180825817 0.000000385627 -677.231181484459 -0.000000658642 -677.231181510188 -0.000000025729 -677.231181542636 -0.000000032448 -677.231181545920 -0.000000003284 -677.231181546028 -0.000000000108 -677.231181546031 -0.000000000002 -677.231181546035 -0.000000000004 -677.231181546 21 6.749268576808e+02 -3.216102282288e+03 1.048278615168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00006307e+00 -3.14539523e+00 -1.34004847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.064323107 0.003372717 -0.009762846 -0.040588495 0.068599708 0.007082647 -0.074815370 0.118050120 0.010264889 -0.005197829 -0.000160288 0.000875161 -0.010156963 0.006240652 0.001362379 0.001141374 -0.019998330 -0.000500851 0.056318608 -0.126928993 -0.008079183 0.017898486 -0.011455411 -0.002573576 -0.000608390 0.007973541 0.000446927 -0.053338458 0.000368431 0.008063995 0.007000699 0.003347082 -0.001004835 0.052677347 -0.042814968 -0.008319428 -0.008567352 0.000835498 0.001103905 -0.011627793 0.003498248 0.001788818 -0.003029981 -0.001722339 -0.000976683 -0.002618036 -0.001681702 0.001817055 0.005809169 0.003726103 -0.000874344 -0.004495370 -0.005493027 0.000604401 0.001779826 -0.001113211 -0.005467004 0.004873583 -0.003665727 -0.000622058 0.003221838 -0.000978104 0.004770631 0.126928993 0.030559754 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -677.255134439511 -677.255200910167 -0.000066470657 -677.255200907235 0.000000002932 -677.255201289957 -0.000000382722 -677.255201556235 -0.000000266279 -677.255201587604 -0.000000031368 -677.255201591655 -0.000000004052 -677.255201592146 -0.000000000491 -677.255201592178 -0.000000000031 -677.255201592194 -0.000000000016 -677.255201592 10 6.743570598343e+02 -3.201527746822e+03 1.041244168059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.774642 -18.767645 -18.754338 -14.101668 -14.083758 -14.072488 -14.064859 -10.071214 -10.052191 -10.029732 -9.974446 -9.955660 -9.955074 -1.013938 -1.000415 -0.967158 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1.143161 1.182829 1.284262 1.352833 1.371562 1.435893 1.473940 1.633214 1.657352 1.720091 22.252592 22.370776 22.506093 22.512517 22.543791 22.654740 31.417253 31.437882 31.465466 31.504919 41.504480 41.512280 41.555976 29.117456 29.117622 29.116913 22.045491 22.046033 22.046624 22.043090 15.958796 15.958154 15.957206 15.956636 15.957914 15.952610 2.228584 2.530093 2.565538 2.062520 2.192638 2.139157 1.881151 1.765101 1.590416 2.027478 1.663599 1.915410 1.495458 1.630337 1.721320 1.112960 1.653089 1.683459 1.092540 1.248551 1.557674 2.345359 1.614728 1.485517 1.649424 2.439412 1.421838 1.763661 2.053919 1.887571 2.402547 2.143346 2.440562 1.923200 2.575825 2.365456 2.113658 2.302674 1.389006 1.791942 1.679666 2.301050 1.436858 1.384836 1.365106 2.036386 2.245583 1.116931 2.069487 2.420250 1.348625 0.894986 1.376875 2.128356 1.468112 2.267805 1.345523 2.135498 1.506867 1.733586 1.209601 2.134019 2.250593 2.577084 1.852052 1.792695 1.386710 2.130581 1.330235 2.506007 2.221334 1.538507 2.168388 2.090097 3.042992 2.901776 2.954639 2.216516 2.256127 2.852104 2.535614 2.115677 2.185111 2.205010 2.625247 2.263352 2.527211 2.445414 2.493982 2.479802 2.495571 2.593206 2.503240 3.031461 2.597135 2.574922 2.990132 2.893432 2.656046 2.736533 2.979310 2.843887 2.797260 2.664570 2.561958 2.808908 2.820458 2.504207 2.677532 2.844913 2.933734 2.762636 3.138374 3.472760 3.691217 3.936546 4.360726 5.144591 4.939822 5.183459 57.409457 57.400496 57.395268 57.395006 57.395122 57.390430 80.071740 80.074246 80.069264 80.070286 105.846407 105.845500 105.842908 6.743570598343D+02 PT899.600S 2018-02-13T09:22:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C H H H H H H H H -0.225185 -0.172256 -0.178652 -0.255468 -0.383954 -0.418493 -0.011220 0.420482 -0.111293 0.204831 -0.674753 0.174341 -0.597844 0.305466 0.242064 0.242671 0.341775 0.356632 0.267525 0.204657 0.268674 0.00000 -14.07249 -14.06486 -10.07121 -10.05219 -10.02973 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1.63321 1.65735 1.72009 22.25259 22.37078 22.50609 22.51252 22.54379 22.65474 31.41725 31.43788 31.46547 31.50492 41.50448 41.51228 41.55598 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 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 -18.77464 -18.76764 -18.75434 -14.10167 -14.08376 -14.07249 -14.06486 -10.07121 -10.05219 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13253 0.85918 0.97442 0.85751 1.01949 1.29861 1.06180 0.22245 0.44001 0.38942 1.13256 0.85910 0.98051 0.85807 1.28210 1.07050 1.01175 0.40553 0.23523 0.36264 1.13276 0.85887 0.99203 0.94071 1.23752 1.10580 0.93258 0.39574 0.28135 0.35044 1.15915 0.83109 0.81991 0.71975 0.95598 0.96511 1.17094 0.07046 0.11743 0.42849 1.15909 0.83123 0.81923 0.72658 0.99027 0.96102 1.16767 0.14550 0.12939 0.45291 1.15920 0.83104 0.83345 0.72357 0.98763 0.98454 1.14878 0.10409 0.16286 0.45670 1.16018 0.82975 0.93029 0.81269 0.92739 1.08476 0.75568 0.13158 0.14177 0.25724 1.17446 0.81410 0.78032 0.24361 0.83237 0.91005 0.78177 -0.05882 -0.05651 0.16462 1.17424 0.81404 0.75355 0.40219 0.85471 0.86692 0.90566 0.00429 0.00689 0.27075 1.17445 0.81442 0.79336 0.12389 0.87016 0.84612 0.79035 0.04373 0.18197 0.15136 1.17421 0.81436 0.72994 0.73717 0.93757 0.81268 0.95307 0.22117 0.10712 0.18603 1.17453 0.81405 0.79125 0.22431 0.82153 0.90997 0.76059 0.09863 0.07711 0.16197 1.17429 0.81435 0.74104 0.68865 0.76459 0.93539 0.97622 0.07182 0.18021 0.23941 0.49747 0.19477 0.50852 0.24752 0.50847 0.24743 0.49639 0.16282 0.47990 0.15452 0.50607 0.22069 0.51334 0.28783 0.50611 0.22029 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C H H H H H H H H -0.255415 -0.197992 -0.227810 -0.238308 -0.382889 -0.391858 -0.031327 0.414027 -0.053231 0.210190 -0.673325 0.166052 -0.585967 0.307764 0.243963 0.244099 0.340786 0.365573 0.273240 0.198824 0.273604 0.00000 1.16895775e+00 -3.37977111e+00 -1.64377849e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9712 -8.5905 -0.4178 9.0994 -94.2521 -67.4753 -74.6605 8.8666 3.1701 -2.1593 -15.4562 11.3207 4.1355 8.8666 3.1701 -2.1593 -14.7318 -51.1841 -19.3114 26.4507 -27.9047 -6.9971 -3.2080 6.8143 -10.5001 6.3051 -1877.2222 -1233.1497 -116.9841 42.9765 156.5896 89.2229 -19.5980 107.2142 1.5250 -439.6650 -281.4051 -233.4662 -8.9680 33.8767 1.3993 0 -677.2552016 9.813E-9 9.085E-5 -11.491279,8.4166345,3.0746445,6.5920744,2.3569083,-1.6054183 C01 [X(C6H8N4O3)] 1.1689577 -3.3797711 -0.1643778 @ 0.000166395 -0.000020207 0.000033819 -0.000158738 0.000154077 0.000038413 -0.000013100 0.000108147 0.000006528 -0.000164540 -0.000125781 0.000124719 -0.000059899 0.000103758 -0.000002369 0.000056154 -0.000195324 0.000030955 -0.000280921 -0.000177321 0.000077843 0.000065421 -0.000004004 -0.000143094 0.000258468 -0.000086744 -0.000001128 -0.000017152 0.000163028 -0.000126701 -0.000001146 0.000022260 0.000040998 0.000128344 0.000133550 -0.000071758 -0.000037789 -0.000038011 0.000050251 -0.000014775 0.000011274 -0.000017383 0.000010594 -0.000016445 -0.000020927 -0.000022652 -0.000000322 0.000012259 0.000054874 -0.000013535 0.000006191 -0.000017458 0.000010206 0.000004164 0.000024482 -0.000010542 -0.000014918 0.000008544 -0.000017128 -0.000021491 0.000014893 -0.000000936 -0.000006373 176.08919999999995 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000255441 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H8N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08919999999995 0 1 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28522.inp" -scrdir="/scratch/" chk=000255441-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 000255441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000347 0.000098 0.054408 0.014592 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.459749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 808.6713097685 146 344 146 48 48 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 21 21 21 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 0 176.08919999999995 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.641675 0.000000 6.371015 2.809360 0.000000 2.354587 4.129209 4.782829 0.000000 4.688864 4.929889 4.124344 2.335192 0.000000 2.330984 2.313167 4.291025 2.371047 4.138970 0.000000 5.579731 3.065894 1.293114 3.710895 2.831244 3.792043 0.000000 3.642730 3.712661 3.591543 1.407526 1.367942 2.777562 2.406219 0.000000 4.166046 2.456180 2.328202 2.461402 2.490827 2.441185 1.419597 1.434505 0.000000 1.260148 3.626498 5.125963 1.434415 3.686548 1.382705 4.320500 2.497296 2.905941 0.000000 2.744715 5.604544 6.097561 1.479048 2.750351 3.704507 4.924639 2.519519 3.829776 2.463607 0.000000 3.686073 1.256994 2.874602 2.878406 3.809086 1.438854 2.565399 2.519833 1.473217 2.539906 4.356399 0.000000 6.123740 5.534368 3.922536 3.773245 1.477720 5.278944 2.752195 2.577116 3.145161 5.053184 4.192725 4.612985 0.000000 2.161990 5.952756 6.863906 2.081190 3.822760 3.800307 5.769681 3.388889 4.541688 2.423372 1.100091 4.759818 5.280068 0.000000 3.486910 6.123923 6.361211 2.145204 2.776909 4.357539 5.152091 2.863778 4.208276 3.198545 1.105975 4.884135 4.087829 1.788062 0.000000 3.489880 6.117920 6.367314 2.144890 2.772707 4.355378 5.157510 2.861593 4.207422 3.198828 1.105949 4.880107 4.079863 1.788693 1.819296 0.000000 4.647029 5.738978 5.139122 2.423649 1.019705 4.606775 3.846535 2.030822 3.367672 3.858059 2.235879 4.549419 2.114396 3.332906 2.111460 2.112575 0.000000 2.537464 2.477627 4.934646 3.296197 5.163761 1.025441 4.631656 3.803002 3.361608 2.052852 4.510468 2.095490 6.293156 4.408155 5.183687 5.181236 5.606584 0.000000 6.490973 5.394817 3.558567 4.206166 2.140948 5.424217 2.541843 2.936793 3.180892 5.368689 4.782004 4.605724 1.100443 5.834863 4.886250 4.539807 2.863891 6.403042 0.000000 6.730039 6.610209 5.000771 4.392718 2.087804 6.177647 3.854393 3.406360 4.188985 5.770970 4.461821 5.639708 1.104784 5.559254 4.212364 4.196401 2.226552 7.202001 1.806189 0.000000 6.503502 5.426253 3.568470 4.216241 2.141828 5.446294 2.549674 2.949390 3.201272 5.383899 4.784339 4.632423 1.100443 5.839382 4.543602 4.879570 2.853563 6.426840 1.767827 1.806911 0.000000 C6H8N4O3 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 0 176.08919999999995 AuxInfo=1/0/N:13,11,9,8,12,10,5,6,7,4,2,1,3/CRV:3.3,4.3,5.3,6.3,9.2,11.1,12.1,13.1/rA:21O1O1O1NNNN2C3C3C3CC3CHHHHHHHH/rB:;;;;;s3;s4s5;s7s8;s1s4s6;s4;s2s6s9;s5;s11;s11;s11;s5;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0309978 0.7668753 0.4422827 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= 4465 NPrTT= 23302 LenC2= 4180 LenP2D= 14715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.83D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -676.894165860433 -676.792073070887 0.102092789546 -676.864169114433 -0.072096043546 -674.549381317685 2.314787796748 -677.164574710735 -2.615193393050 -677.219262920177 -0.054688209442 -677.245657485576 -0.026394565399 -677.253852798536 -0.008195312959 -677.255083444921 -0.001230646386 -677.255157572173 -0.000074127252 -677.255165629650 -0.000008057477 -677.255166730435 -0.000001100785 -677.255194147540 -0.000027417105 -677.255194091245 0.000000056295 -677.255194310660 -0.000000219415 -677.255194352377 -0.000000041717 -677.255194376931 -0.000000024554 -677.255194379980 -0.000000003049 -677.255194380129 -0.000000000148 -677.255194380184 -0.000000000055 -677.255194380176 0.000000000008 -677.255194380 21 6.743570988650e+02 -3.201527988301e+03 1.041244385288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 5.10D+02 1.72D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 3.12D+02 4.04D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 1.63D+00 1.70D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 1.26D-03 4.42D-03. 49 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 3.00D-07 5.82D-05. 13 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 2.74D-11 9.47D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 7.56D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.940 -7.357 132.299 -0.083 -0.058 51.458 355.777 -59.183 272.752 -0.481 -0.162 80.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.200S 2018-02-13T09:25:39.000+01:00 -18.77464 -18.76765 -18.75434 -14.10166 -14.08375 -14.07249 -14.06485 -10.07121 -10.05218 -10.02973 -9.97444 -9.95566 -9.95508 -1.01393 -1.00042 -0.96716 -0.95339 -0.89056 -0.86684 -0.77143 -0.70613 -0.69586 -0.64275 -0.61595 -0.58609 -0.57166 -0.51348 -0.49903 -0.47691 -0.45569 -0.44513 -0.42509 -0.41858 -0.41296 -0.40463 -0.39180 -0.38033 -0.37922 -0.36889 -0.35733 -0.34150 -0.30690 -0.26502 -0.26377 -0.25862 -0.22626 -0.22350 -0.14651 -0.11425 -0.07339 -0.04345 0.00645 0.03523 0.05434 0.05901 0.06855 0.07317 0.09212 0.10938 0.13130 0.13511 0.13662 0.14355 0.15376 0.15772 0.17228 0.17918 0.19963 0.21834 0.21863 0.22467 0.23643 0.24904 0.25273 0.27219 0.28865 0.29823 0.30790 0.31937 0.32687 0.33873 0.34690 0.35857 0.38589 0.40799 0.42276 0.42793 0.44758 0.45530 0.47724 0.51343 0.51463 0.51846 0.53389 0.55574 0.58083 0.59249 0.60468 0.65031 0.65771 0.68269 0.71418 0.72950 0.74561 0.76548 0.76968 0.78394 0.79047 0.79386 0.83426 0.85092 0.87332 0.88547 0.92022 0.95597 0.97961 1.00295 1.03083 1.04751 1.05563 1.06380 1.09070 1.10274 1.14318 1.18286 1.28432 1.35286 1.37160 1.43592 1.47395 1.63325 1.65735 1.72008 22.25260 22.37078 22.50609 22.51253 22.54379 22.65474 31.41726 31.43789 31.46547 31.50492 41.50448 41.51229 41.55597 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 O O O N N N N C C C C C C H H H H H H H H -0.255467 -0.198019 -0.227797 -0.238674 -0.382844 -0.392139 -0.031355 0.414367 -0.053294 0.210440 -0.673250 0.166253 -0.586121 0.307726 0.243940 0.244076 0.340787 0.365587 0.273279 0.198851 0.273655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N N C C C C C C -0.255467 -0.198019 -0.227797 -0.238674 -0.042057 -0.026552 -0.031355 0.414367 -0.053294 0.210440 0.122491 0.166253 0.159665 0.00000 -1.53410460e+00 3.23433558e+00 1.24357247e-02 1.48940207e+02 -7.35668138e+00 1.32298539e+02 -8.33015880e-02 -5.82636032e-02 5.14582570e+01 -13.3110 -9.2152 -0.9533 0.0009 0.0012 0.0012 14.0482 62.4339 111.9350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6268 62.4310 111.9244 154.5438 168.3390 214.1489 215.5012 242.2807 254.6258 270.7125 320.8267 350.1145 356.0164 393.5668 414.7879 462.3531 503.1913 532.7462 568.3419 642.4318 701.8235 703.0306 725.2023 741.0068 770.7884 853.8830 974.6965 1055.3223 1093.5277 1114.0200 1121.2973 1149.6260 1203.6216 1226.6563 1237.5655 1303.6084 1342.1494 1359.0092 1374.9448 1435.1606 1445.3022 1445.9980 1467.3610 1480.2879 1506.7849 1554.9233 1562.4709 1633.8853 1662.5306 2976.0107 3003.2234 3062.5518 3107.6479 3115.5386 3118.7466 3516.4632 3565.9279 6.0984 4.2266 3.4143 6.2225 2.0946 9.4922 1.7183 2.0918 3.6583 1.5671 5.3829 7.2756 6.2235 4.4071 7.2118 5.8504 1.2575 6.8126 7.0914 3.4474 4.7170 5.8753 3.8605 6.4649 2.5384 4.1634 3.5002 2.2859 6.0740 1.2877 1.3004 1.7354 5.2248 8.0736 3.8453 7.2487 3.5139 2.0987 2.2690 1.2455 1.2332 1.0642 1.0824 1.1486 1.0439 2.0230 3.4751 8.7565 6.6800 1.0360 1.0356 1.1039 1.1003 1.0961 1.1014 1.0772 1.0753 0.0006 0.0097 0.0252 0.0876 0.0350 0.2565 0.0470 0.0723 0.1397 0.0677 0.3264 0.5255 0.4648 0.4022 0.7310 0.7369 0.1876 1.1392 1.3496 0.8383 1.3689 1.7109 1.1962 2.0915 0.8886 1.7885 1.9592 1.4999 4.2794 0.9416 0.9633 1.3514 4.4596 7.1576 3.4699 7.2578 3.7294 2.2838 2.5273 1.5114 1.5178 1.3111 1.3731 1.4829 1.3964 2.8819 4.9985 13.7729 10.8784 5.4063 5.5033 6.1002 6.2609 6.2685 6.3120 7.8479 8.0559 1.5200 0.0010 0.4383 5.6006 0.3218 2.9178 5.1774 0.0343 0.6471 0.0032 0.3691 4.1224 5.7040 18.9603 4.8877 12.9204 81.7189 30.9888 2.8963 28.8079 0.3441 1.7397 7.9954 13.7189 124.4442 28.9529 6.0287 21.5439 10.2299 0.4078 0.0124 5.2431 2.9553 118.1497 65.1287 372.5563 33.6760 4.5732 38.6088 28.2711 61.2346 23.2327 3.7288 135.1320 21.9747 332.2071 264.6376 238.9798 558.7114 33.1811 56.6255 18.9321 23.1654 3.4586 9.4939 62.3616 63.3381 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.12 0.00 0.00 0.31 0.00 0.00 -0.30 0.00 0.00 -0.04 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