Gaussian 09 GINC-KIMIK2026 CBGUSER 000282353 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.18689999999987 0 1 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8521.inp" -scrdir="/scratch/" chk=000282353.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 000282353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 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 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 1 2 3 4 4 4 5 5 5 6 7 8 8 11 11 11 12 12 13 14 14 15 15 16 12 16 9 10 7 9 10 6 10 20 8 13 9 11 17 18 19 13 14 21 15 22 16 23 24 1.7495 1.7375 1.2082 1.2025 1.3838 1.449 1.4505 1.3487 1.4399 1.0331 1.3084 1.3059 1.5012 1.4897 1.1016 1.1026 1.1026 1.4525 1.3685 1.1075 1.4428 1.0859 1.362 1.0827 1.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 12 7 7 9 6 6 10 5 4 6 6 9 2 2 4 3 3 4 8 8 8 17 17 18 1 1 13 7 7 12 12 12 15 14 14 16 1 1 15 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 10 10 10 20 20 8 13 9 11 11 4 8 8 4 5 5 17 18 19 18 19 19 13 14 14 12 21 21 15 22 22 16 23 23 15 24 24 92.8636 126.3293 110.9822 122.6885 126.7532 115.2163 118.0305 119.1699 122.9437 123.9896 120.0499 115.9605 120.3346 125.6211 114.0443 127.1752 119.4703 113.3545 112.3469 110.965 110.9643 107.6686 107.6676 106.9947 119.1728 109.9751 130.8521 116.5179 127.1386 116.3434 113.1856 124.2714 122.543 113.5807 121.4701 124.9492 110.395 121.1858 128.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 9 10 7 7 10 10 7 7 9 9 10 20 6 6 20 20 5 5 4 4 6 6 11 11 6 6 6 9 9 9 1 1 14 14 1 1 13 13 12 12 22 22 14 14 23 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 12 12 16 16 7 7 9 9 9 9 10 10 10 10 6 6 10 10 10 10 8 8 13 13 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 14 15 24 13 13 2 8 2 8 3 5 3 5 8 8 3 4 3 4 9 11 12 21 2 4 2 4 17 18 19 17 18 19 7 21 7 21 15 22 15 22 16 23 16 23 1 24 1 24 179.9998 -0.0003 0.0 -179.9998 0.0444 -179.976 -0.0038 179.9966 -179.9811 0.0193 0.0099 -179.9949 179.9903 -0.0145 0.0037 179.9988 179.9979 0.0023 0.003 -179.9927 0.0022 179.9985 179.996 -0.0052 179.9873 -0.0131 -0.0091 179.9905 -0.0372 -120.63 120.5538 179.9594 59.3666 -59.4496 -179.9994 0.0017 0.0007 -179.9982 0.0005 179.9991 -179.9996 -0.001 -0.0005 -179.9994 -179.9992 0.002 0.0003 -180.0 179.9991 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5904 LenP2D= 19467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.64D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00901 0.00937 0.01013 0.01103 0.01167 0.01230 0.01387 0.01433 0.01510 0.01611 0.01704 0.01925 0.01962 0.02056 0.02067 0.02168 0.02283 0.02971 0.04481 0.07351 0.07409 0.12534 0.14419 0.16000 0.16001 0.16006 0.16013 0.16080 0.16124 0.17888 0.21700 0.22271 0.22819 0.23608 0.24808 0.25000 0.25023 0.25120 0.25199 0.26093 0.28673 0.29901 0.30902 0.31760 0.32876 0.33399 0.33406 0.33513 0.33678 0.35283 0.35680 0.36445 0.37024 0.37814 0.38130 0.41166 0.42538 0.45005 0.48200 0.51572 0.52784 0.61963 0.63713 0.83096 0.90150 1.00382 RFO step: Lambda=-5.86797096D-07. 1 2 3 0.00120451 0.00000378 0.00000000 0.00000098 0.00000041 0.00000041 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 A39 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 3.43071 3.37509 2.39429 2.35809 2.65524 2.72010 2.74011 2.60581 2.65955 1.92961 2.51219 2.50629 2.80630 2.84165 2.08021 2.08765 2.08766 2.74102 2.64276 2.07149 2.70801 2.06380 2.63001 2.06416 2.05697 1.57272 2.21348 1.93313 2.13657 2.25280 2.00916 2.02123 2.03367 2.12351 2.15740 2.07185 2.05394 2.13216 2.13296 2.01807 2.18994 2.12537 1.96787 1.91571 1.93184 1.93180 1.91308 1.91305 1.85755 2.08318 1.93247 2.26753 2.03581 2.16901 2.07837 1.98348 2.11765 2.18206 1.98118 2.15879 2.14322 1.95494 2.07728 2.25097 3.13967 -0.00015 0.00007 3.14140 0.00136 -3.14153 -0.00073 3.13985 -3.14088 -0.00031 0.00144 -3.14004 -3.14138 0.00033 0.00022 -3.14146 3.14141 -0.00029 -0.00009 3.14139 -0.00018 -3.14139 3.13979 -0.00023 3.14080 0.00023 -0.00116 3.14145 -0.00036 -2.11436 2.11357 3.14158 1.02759 -1.02766 -3.14116 -0.00105 -0.00172 3.13838 0.00019 3.14120 -3.13939 0.00162 -0.00014 3.14146 -3.14112 0.00048 0.00002 -3.14127 -3.14158 0.00031 0.00002 0.00004 0.00016 -0.00004 0.00020 0.00007 0.00016 0.00008 -0.00002 -0.00001 -0.00011 -0.00007 0.00015 0.00000 0.00002 0.00001 0.00001 0.00004 0.00015 -0.00001 0.00004 0.00000 0.00018 0.00003 0.00005 -0.00001 0.00004 -0.00011 0.00007 0.00006 -0.00003 -0.00004 0.00003 0.00011 0.00001 0.00006 -0.00007 0.00010 -0.00003 -0.00007 -0.00003 0.00013 -0.00010 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00006 0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 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 0.00002 0.00003 -0.00002 0.00002 -0.00004 0.00015 -0.00004 -0.00008 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00005 0.00008 -0.00001 0.00003 -0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00011 0.00003 0.00009 0.00001 0.00007 -0.00008 0.00008 -0.00006 -0.00004 -0.00003 -0.00006 0.00008 -0.00007 0.00007 -0.00003 -0.00002 0.00004 0.00001 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00008 0.00019 -0.00019 0.00056 -0.00046 0.00069 0.00046 -0.00013 -0.00008 -0.00020 -0.00001 0.00063 -0.00005 0.00005 0.00003 0.00003 0.00006 0.00027 0.00001 0.00018 0.00001 0.00033 0.00006 0.00013 0.00002 0.00001 -0.00038 0.00037 0.00023 -0.00024 0.00001 -0.00007 -0.00015 0.00004 0.00022 -0.00026 0.00052 -0.00035 -0.00017 -0.00022 0.00062 -0.00040 0.00004 -0.00001 -0.00005 0.00005 0.00006 -0.00010 0.00002 0.00013 -0.00015 0.00001 -0.00003 0.00002 -0.00013 0.00030 -0.00018 -0.00010 -0.00014 0.00023 0.00007 0.00016 -0.00023 -0.00039 -0.00045 0.00054 0.00027 0.00033 0.00214 -0.00013 0.00334 -0.00214 0.00133 -0.00044 -0.00258 0.00129 -0.00086 -0.00014 -0.00062 -0.00183 0.00023 -0.00135 0.00071 0.00067 0.00016 0.00214 0.00057 0.00223 -0.00124 0.00273 -0.00074 0.00020 0.00011 0.00027 -0.00028 -0.00037 -0.00021 -0.00130 0.00019 -0.00122 0.00027 0.00026 0.00015 0.00019 0.00008 0.00015 -0.00018 0.00026 -0.00006 -0.00050 -0.00019 -0.00018 0.00013 -0.00013 -0.00005 0.00017 -0.00017 0.00052 -0.00031 0.00066 0.00039 -0.00009 -0.00007 -0.00021 -0.00005 0.00062 -0.00004 0.00005 0.00003 0.00003 0.00008 0.00028 0.00001 0.00018 0.00001 0.00035 0.00007 0.00013 0.00001 -0.00001 -0.00037 0.00038 0.00024 -0.00021 -0.00003 -0.00002 -0.00007 0.00003 0.00025 -0.00028 0.00048 -0.00027 -0.00021 -0.00019 0.00061 -0.00042 0.00004 0.00000 -0.00005 0.00004 0.00005 -0.00008 0.00003 0.00014 -0.00017 0.00001 0.00002 -0.00003 -0.00013 0.00033 -0.00020 -0.00010 -0.00015 0.00025 0.00007 0.00018 -0.00025 -0.00037 -0.00046 0.00055 0.00028 0.00034 0.00217 -0.00001 0.00337 -0.00205 0.00134 -0.00037 -0.00267 0.00137 -0.00093 -0.00018 -0.00064 -0.00189 0.00031 -0.00142 0.00078 0.00064 0.00013 0.00219 0.00058 0.00218 -0.00120 0.00268 -0.00070 0.00020 0.00012 0.00026 -0.00027 -0.00035 -0.00022 -0.00131 0.00021 -0.00121 0.00031 0.00027 0.00016 0.00017 0.00006 0.00015 -0.00018 0.00026 -0.00007 -0.00051 -0.00020 -0.00018 0.00013 3.43058 3.37504 2.39446 2.35793 2.65576 2.71979 2.74077 2.60620 2.65945 1.92954 2.51199 2.50624 2.80691 2.84160 2.08026 2.08768 2.08769 2.74110 2.64304 2.07150 2.70819 2.06380 2.63035 2.06423 2.05710 1.57272 2.21347 1.93276 2.13695 2.25304 2.00896 2.02119 2.03364 2.12344 2.15743 2.07209 2.05366 2.13264 2.13269 2.01786 2.18975 2.12598 1.96745 1.91575 1.93184 1.93175 1.91312 1.91310 1.85747 2.08320 1.93262 2.26737 2.03582 2.16903 2.07834 1.98335 2.11798 2.18186 1.98108 2.15863 2.14347 1.95501 2.07746 2.25072 3.13930 -0.00061 0.00062 -3.14151 0.00169 -3.13936 -0.00074 -3.13997 3.14026 0.00103 0.00107 3.14048 -3.14001 -0.00060 0.00004 3.14109 3.13952 0.00002 -0.00152 -3.14102 0.00046 -3.14126 -3.14121 0.00035 -3.14020 -0.00097 0.00152 3.14074 -0.00017 -2.11424 2.11383 3.14131 1.02723 -1.02788 3.14072 -0.00085 -0.00293 3.13870 0.00046 3.14136 -3.13922 0.00168 0.00001 3.14128 -3.14086 0.00041 -0.00049 -3.14147 3.14143 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000053 0.004840 0.001204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.392280e-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 1 2 3 4 4 4 5 5 5 6 7 8 8 11 11 11 12 12 13 14 14 15 15 16 12 16 9 10 7 9 10 6 10 20 8 13 9 11 17 18 19 13 14 21 15 22 16 23 24 1.8155 1.786 1.267 1.2478 1.4051 1.4394 1.45 1.3789 1.4074 1.0211 1.3294 1.3263 1.485 1.5037 1.1008 1.1047 1.1047 1.4505 1.3985 1.0962 1.433 1.0921 1.3917 1.0923 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A39 12 7 7 9 6 6 10 5 4 6 6 9 2 2 4 3 3 4 8 8 8 17 17 18 1 1 13 7 7 12 12 12 15 14 14 16 1 1 15 1 4 4 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 9 10 10 10 20 20 8 13 9 11 11 4 8 8 4 5 5 17 18 19 18 19 19 13 14 14 12 21 21 15 22 22 16 23 23 15 24 24 90.1099 126.8233 110.7602 122.4165 129.0757 115.1167 115.8077 116.5205 121.6681 123.6099 118.7081 117.682 122.1637 122.2096 115.6267 125.4742 121.775 112.7508 109.7619 110.6863 110.684 109.6113 109.6098 106.4298 119.3572 110.7225 129.9202 116.6431 124.2748 119.082 113.645 121.3324 125.0226 113.513 123.6894 122.7976 112.0096 119.0192 128.9712 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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|-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 16 16 12 12 9 10 7 7 10 10 7 7 9 9 10 20 6 6 20 20 5 5 4 4 6 6 11 11 6 6 6 9 9 9 1 1 14 14 1 1 13 13 12 12 22 22 14 14 23 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 12 12 16 16 7 7 9 9 9 9 10 10 10 10 6 6 10 10 10 10 8 8 13 13 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 13 14 15 24 13 13 2 8 2 8 3 5 3 5 8 8 3 4 3 4 9 11 12 21 2 4 2 4 17 18 19 17 18 19 7 21 7 21 15 22 15 22 16 23 16 23 1 24 1 179.8901 -0.0086 0.0042 -180.0112 0.0777 -179.9965 -0.0416 -180.0999 180.0407 -0.0177 0.0827 180.0892 -179.9878 0.0188 0.0128 180.0078 179.9896 -0.0167 -0.0054 -180.0116 -0.0101 -179.9885 -180.1033 -0.0129 -180.0453 0.0131 -0.0667 179.9916 -0.0209 -121.1441 121.0988 179.9995 58.8763 -58.8808 180.025 -0.0604 -0.0986 179.816 0.0109 179.9775 -179.8739 0.0927 -0.008 179.9925 -179.9731 0.0273 0.0011 -179.9816 180.0007 -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 = 0.0|-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 0 228.18689999999987 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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 0.74103 1.22737 0.97739 1.00727 1.09258 0.83736 1.79137 1.80100 1.80529 0.21105 0.20951 0.20948 0.62079 0.74554 0.79187 0.27339 0.55885 0.79274 1.13243 0.85923 0.97199 0.83847 1.27779 1.10800 1.03143 0.37509 0.25773 0.35286 1.13246 0.85920 0.97835 0.81901 1.25951 1.10007 1.04975 0.37417 0.25120 0.34159 1.15932 0.83085 0.83558 0.74629 0.91868 0.99982 1.12308 0.12424 0.16477 0.39734 1.15921 0.83110 0.83175 0.74635 0.94563 0.98716 1.15300 0.17611 0.19641 0.41495 1.15986 0.83014 0.90357 0.74323 1.14149 0.89009 0.85349 0.22154 -0.02792 0.21885 1.15982 0.83016 0.89729 0.75964 0.82488 1.13932 0.92994 -0.05119 0.19164 0.27143 1.17433 0.81409 0.76635 0.36807 0.88514 0.88215 0.82245 0.12182 -0.02577 0.19000 1.17449 0.81399 0.79657 0.19893 0.91321 0.83051 0.77660 0.03378 0.08053 0.14221 1.17443 0.81440 0.79769 0.10637 0.84830 0.86072 0.80725 0.08490 0.09526 0.13651 1.17415 0.81433 0.72547 0.71410 0.91908 0.90138 0.93007 0.19385 0.15942 0.20763 1.17431 0.81391 0.74902 0.62133 0.91040 0.87175 0.85540 -0.08816 -0.01919 0.25573 1.17437 0.81408 0.76839 0.52077 0.90232 0.92772 0.77023 -0.06269 0.19634 0.20217 1.17436 0.81410 0.75464 0.52491 0.90505 0.92725 0.79218 0.07783 0.11633 0.18886 1.17439 0.81419 0.75985 0.44060 0.91720 0.90783 0.80143 0.05431 0.05158 0.21370 1.17435 0.81417 0.76148 0.61509 0.91501 0.89530 0.83208 0.15712 0.09291 0.27143 0.50613 0.24502 0.50573 0.24906 0.50574 0.24909 0.48039 0.15900 0.49884 0.21758 0.50983 0.19382 0.51522 0.22931 0.51044 0.20921 -0.2738 0.5618 0.2153 0.6610 -76.0187 -102.6535 -100.8137 1.6425 -0.1501 -0.8760 17.1432 -9.4915 -7.6517 1.6425 -0.1501 -0.8760 9.9468 -61.7520 1.2886 -37.8604 -22.5705 -6.2768 -39.5402 -19.8877 -0.6267 0.8053 -5053.4175 -1157.1845 -236.4501 -172.8607 -3.6513 -184.7220 -192.7440 16.4202 -173.2297 -993.6553 -1034.4291 -230.9113 19.9256 16.3984 -76.1540 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.18689999999987 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982625 0.000000 6.575158 4.764618 0.000000 5.210442 2.370426 2.399947 0.000000 7.575822 4.033854 2.321074 2.379407 0.000000 7.933292 3.624493 3.626150 2.849838 1.378938 0.000000 4.034381 2.956494 2.688749 1.405094 3.610096 4.247169 0.000000 7.082551 2.411721 4.105359 2.475127 2.303439 1.329395 3.823441 0.000000 5.598856 1.267004 3.695486 1.439416 2.767133 2.481567 2.543735 1.485030 0.000000 6.381987 3.692349 1.247849 1.450004 1.407371 2.515703 2.349711 2.861310 2.532223 0.000000 7.848648 2.870708 5.608774 3.845583 3.692102 2.439055 5.092481 1.503734 2.557607 4.365035 0.000000 1.815455 4.173373 4.781266 3.685062 5.973012 6.517582 2.363943 5.867389 4.411573 4.695103 6.887492 0.000000 2.825197 2.784574 4.012217 2.385370 4.753342 5.149204 1.326271 4.428790 2.964189 3.607430 5.440630 1.450484 0.000000 2.654881 5.362760 4.734445 4.348763 6.392127 7.176057 2.944830 6.741771 5.368218 5.008791 7.915713 1.398491 2.581303 0.000000 2.643839 6.541500 6.118660 5.753381 7.825140 8.592692 4.348797 8.104200 6.692398 6.440536 9.213233 2.369988 3.783482 1.433017 0.000000 1.786021 6.510316 7.038745 6.229288 8.478897 9.066474 4.876882 8.390603 6.918584 7.153662 9.326402 2.549156 3.962920 2.362588 1.391740 0.000000 8.913284 3.950722 6.053065 4.617546 3.893201 2.517859 5.948903 2.142975 3.480049 4.851805 1.100802 7.878452 6.427972 8.839015 10.172442 10.352399 0.000000 7.716480 2.845906 6.096186 4.182617 4.334774 3.176160 5.306167 2.157620 2.840580 4.865086 1.104736 6.902641 5.490017 8.004073 9.244265 9.258122 1.802372 0.000000 7.717070 2.846712 6.095814 4.182520 4.334464 3.175882 5.306738 2.157593 2.840578 4.864779 1.104741 6.903204 5.490831 8.003916 9.243710 9.257830 1.802358 1.769542 0.000000 8.431179 5.054554 2.513000 3.303406 1.021103 2.034561 4.409360 3.202794 3.788032 2.067513 4.471282 6.761944 5.629126 7.030155 8.454467 9.215286 4.470624 5.146489 5.146147 0.000000 2.940377 2.073101 4.757400 2.696918 5.027275 5.128609 2.144323 4.170754 2.700383 4.105112 4.918780 2.202546 1.096187 3.524449 4.557383 4.438616 5.975361 4.858863 4.859585 5.988980 0.000000 3.705010 5.542865 3.930087 4.070388 5.832384 6.777447 2.750544 6.541587 5.293174 4.425103 7.842724 2.176443 2.902759 1.092115 2.245569 3.398473 8.679954 8.021516 8.021135 6.352179 3.973919 0.000000 3.696313 7.542774 6.581892 6.554590 8.478523 9.353740 5.158010 8.969639 7.600165 7.073769 10.145281 3.399238 4.762231 2.232303 1.092306 2.185631 11.071096 10.209233 10.208298 9.017887 5.601007 2.665713 0.000000 2.502172 7.436477 8.120578 7.294619 9.560775 10.122357 5.954738 9.406123 7.926196 8.240661 10.283230 3.609560 4.992104 3.417458 2.242166 1.088499 11.327429 10.174460 10.174052 10.303113 5.367242 4.413714 2.668971 0.000000 1.0932633 0.2287789 0.1894126 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 34812 LenC2= 5894 LenP2D= 19392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.66D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 177 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1113.75830201572 -1113.21563421479 0.542667800934 -1113.84223038173 -0.626596166945 -1114.19509733717 -0.352866955434 -1114.20775902932 -0.012661692151 -1114.22294932784 -0.015190298518 -1114.22455855470 -0.001609226862 -1114.22489977142 -0.000341216722 -1114.22494854867 -0.000048777250 -1114.22495227532 -0.000003726652 -1114.22507324366 -0.000120968343 -1114.22507297910 0.000000264568 -1114.22507344529 -0.000000466195 -1114.22507353564 -0.000000090348 -1114.22507357384 -0.000000038203 -1114.22507357733 -0.000000003484 -1114.22507357768 -0.000000000357 -1114.22507357766 0.000000000023 -1114.22507357768 -0.000000000020 -1114.22507358 19 1.110842063549e+03 -4.863590878685e+03 1.515815176785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07729507e-01 2.21018384e-01 8.47196019e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000599248 0.045259080 0.016588331 0.027423556 0.069150165 0.024445036 0.038843271 -0.052010654 -0.020252358 -0.014412679 -0.007868890 -0.002406731 0.015956488 -0.005543475 -0.002520700 -0.022391423 -0.002950394 -0.000382941 -0.001707775 -0.010734188 -0.003878460 0.015190524 0.013594737 0.004479269 -0.033664425 -0.067070979 -0.023465968 -0.046075135 0.039463402 0.015888481 -0.009099677 0.007591881 0.003057861 -0.020558694 0.000980054 0.000956232 0.012556990 0.017628662 0.006044485 0.020272301 -0.023592629 -0.009280836 -0.014199793 -0.028378335 -0.009942820 0.012487697 0.006538164 0.002039427 0.001095736 -0.004046293 -0.001517764 0.001946906 0.002058245 -0.000018150 0.001985687 0.001597394 0.001243015 0.009304002 0.006617004 0.002122019 -0.001974174 -0.007721861 -0.002759780 -0.004419981 -0.001897924 -0.000561683 0.006078552 -0.003183158 -0.001350233 0.005961294 0.004519994 0.001474266 0.069150165 0.019949528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.24118402510 -1114.24124790531 -0.000063880206 -1114.24123831775 0.000009587561 -1114.24124941050 -0.000011092747 -1114.24124951578 -0.000000105282 -1114.24124969661 -0.000000180830 -1114.24124970487 -0.000000008257 -1114.24124970521 -0.000000000344 -1114.24124970530 -0.000000000087 -1114.24124970532 -0.000000000025 -1114.24124971 10 1.110047885294e+03 -4.840458532725e+03 1.504758096038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 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 0.74107 1.22731 0.97822 1.00688 1.09616 0.85865 1.79076 1.79943 1.80516 0.21132 0.20999 0.20973 0.60972 0.72167 0.78614 0.30657 0.56831 0.80622 1.13253 0.85915 0.97462 0.86709 1.28159 1.06544 1.02531 0.40291 0.27472 0.37046 1.13255 0.85913 0.98125 0.84200 1.23907 1.08227 1.05155 0.38581 0.27291 0.35898 1.15933 0.83086 0.83598 0.74633 0.91992 0.99791 1.11550 0.13260 0.15281 0.39126 1.15920 0.83110 0.83325 0.73419 0.95079 0.99216 1.14827 0.16369 0.20759 0.41438 1.16001 0.83000 0.91253 0.77842 1.10831 0.87684 0.85221 0.22279 -0.01065 0.22607 1.15991 0.83008 0.90201 0.78577 0.80218 1.12960 0.92794 -0.03399 0.19511 0.27670 1.17439 0.81405 0.77034 0.37728 0.88680 0.87727 0.80489 0.10903 -0.02915 0.18866 1.17452 0.81404 0.79407 0.21571 0.90331 0.82149 0.77450 0.02869 0.07309 0.15363 1.17446 0.81444 0.79777 0.10472 0.84770 0.85000 0.80420 0.08807 0.09366 0.14321 1.17417 0.81434 0.72643 0.71534 0.91427 0.89662 0.93049 0.18702 0.15593 0.20882 1.17441 0.81394 0.74621 0.64557 0.89670 0.84514 0.84337 -0.07939 -0.01101 0.25768 1.17439 0.81407 0.77105 0.52387 0.90391 0.92548 0.76255 -0.06872 0.18827 0.20545 1.17440 0.81411 0.75711 0.53489 0.90770 0.91754 0.78177 0.06439 0.11018 0.19013 1.17442 0.81422 0.76025 0.45541 0.91775 0.89632 0.79573 0.04581 0.04882 0.21489 1.17446 0.81417 0.76101 0.63411 0.89844 0.87473 0.81439 0.16366 0.09400 0.27584 0.50648 0.24897 0.50396 0.24786 0.50397 0.24789 0.48586 0.15160 0.50093 0.19963 0.50578 0.19679 0.51023 0.23755 0.50643 0.22265 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 S O O N N N N C C C C C C C C C H H H H H H H H 0.266694 -0.253833 -0.205522 -0.282492 -0.434602 0.043457 0.024691 0.026447 0.246963 0.281784 -0.723412 -0.132625 -0.200314 -0.252215 -0.123615 -0.504816 0.244545 0.248179 0.248144 0.362540 0.299433 0.297429 0.252224 0.270919 0.00000 2.50700123e-03 2.60426962e-01 9.77390249e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0064 0.6619 0.2484 0.7071 -73.6510 -103.7851 -101.5398 1.4662 -0.3064 -1.0595 19.3410 -10.7932 -8.5478 1.4662 -0.3064 -1.0595 18.0797 -60.6349 1.0064 -35.6692 -22.3715 -6.4726 -40.1146 -20.2384 0.4286 1.9056 -5044.3564 -1203.5076 -242.8931 -186.9019 -9.6223 -193.0864 -201.0204 14.4539 -180.6687 -1005.9326 -1047.6224 -239.8559 20.6131 16.1577 -79.6603 0 -1114.2412497 9.116E-9 9.097E-5 14.3795602,-8.0244471,-6.355113,1.0900753,-0.2278222,-0.7876756 C01 [X(C9H8N4O2S1)] 0.002507 0.260427 0.097739 @ -0.000028229 0.000047106 0.000000058 0.000020050 0.000141330 0.000094922 0.000040513 0.000066335 0.000030135 -0.000231582 0.000129325 -0.000011759 0.000078394 0.000057339 0.000037106 0.000010775 0.000135128 0.000022961 0.000212408 0.000025212 0.000044482 -0.000247096 -0.000186696 0.000021622 0.000140562 0.000033180 -0.000115310 -0.000055181 -0.000355602 -0.000129354 0.000031132 0.000026147 -0.000002884 0.000017209 0.000158841 0.000029744 -0.000079176 -0.000105994 0.000020884 -0.000047007 -0.000136679 -0.000039188 0.000034022 -0.000135717 -0.000066574 -0.000023607 0.000157709 0.000076221 -0.000014735 -0.000003385 -0.000004135 0.000008258 0.000009430 -0.000002710 0.000009992 0.000003594 0.000004274 0.000010357 0.000010693 0.000002953 0.000026742 -0.000001793 0.000004050 0.000029185 -0.000019944 -0.000007370 -0.000001553 -0.000038286 -0.000009393 0.000058566 -0.000017276 -0.000000736 228.18689999999987 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282353 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18689999999987 0 1 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9033.inp" -scrdir="/scratch/" chk=000282353-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 000282353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 2 2 2 0 0 0 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 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| 0.000385 0.000091 0.006440 0.001865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.641908e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.4112725750 184 428 184 61 61 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 24 24 24 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 0 228.18689999999987 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.982625 0.000000 6.575158 4.764619 0.000000 5.210442 2.370426 2.399947 0.000000 7.575822 4.033855 2.321075 2.379408 0.000000 7.933292 3.624493 3.626150 2.849838 1.378937 0.000000 4.034381 2.956494 2.688749 1.405093 3.610096 4.247168 0.000000 7.082551 2.411721 4.105360 2.475128 2.303439 1.329396 3.823441 0.000000 5.598857 1.267004 3.695486 1.439415 2.767133 2.481566 2.543735 1.485029 0.000000 6.381987 3.692349 1.247850 1.450005 1.407371 2.515702 2.349711 2.861310 2.532223 0.000000 7.848648 2.870709 5.608775 3.845584 3.692103 2.439056 5.092481 1.503734 2.557608 4.365035 0.000000 1.815455 4.173372 4.781265 3.685061 5.973012 6.517581 2.363943 5.867389 4.411573 4.695103 6.887491 0.000000 2.825197 2.784574 4.012217 2.385369 4.753342 5.149203 1.326271 4.428790 2.964189 3.607430 5.440630 1.450484 0.000000 2.654882 5.362760 4.734444 4.348762 6.392126 7.176056 2.944830 6.741771 5.368218 5.008791 7.915713 1.398492 2.581303 0.000000 2.643839 6.541500 6.118659 5.753381 7.825140 8.592691 4.348797 8.104199 6.692398 6.440537 9.213233 2.369989 3.783481 1.433017 0.000000 1.786021 6.510315 7.038745 6.229287 8.478897 9.066474 4.876882 8.390603 6.918585 7.153663 9.326402 2.549156 3.962920 2.362589 1.391740 0.000000 8.913285 3.950723 6.053066 4.617547 3.893202 2.517860 5.948903 2.142976 3.480050 4.851805 1.100802 7.878452 6.427973 8.839015 10.172442 10.352399 0.000000 7.716480 2.845906 6.096186 4.182617 4.334774 3.176160 5.306167 2.157619 2.840580 4.865086 1.104736 6.902640 5.490017 8.004072 9.244264 9.258121 1.802372 0.000000 7.717070 2.846713 6.095815 4.182521 4.334464 3.175882 5.306738 2.157594 2.840578 4.864780 1.104740 6.903204 5.490832 8.003916 9.243711 9.257831 1.802358 1.769542 0.000000 8.431179 5.054555 2.513000 3.303406 1.021103 2.034561 4.409360 3.202794 3.788031 2.067513 4.471282 6.761944 5.629126 7.030154 8.454466 9.215287 4.470625 5.146488 5.146148 0.000000 2.940377 2.073100 4.757400 2.696918 5.027276 5.128608 2.144323 4.170753 2.700383 4.105112 4.918780 2.202546 1.096188 3.524450 4.557383 4.438616 5.975361 4.858862 4.859585 5.988980 0.000000 3.705010 5.542864 3.930086 4.070387 5.832384 6.777446 2.750544 6.541587 5.293174 4.425103 7.842724 2.176444 2.902759 1.092115 2.245569 3.398474 8.679954 8.021516 8.021136 6.352179 3.973919 0.000000 3.696313 7.542774 6.581892 6.554590 8.478523 9.353739 5.158010 8.969639 7.600165 7.073769 10.145281 3.399238 4.762231 2.232303 1.092306 2.185631 11.071096 10.209233 10.208298 9.017887 5.601008 2.665713 0.000000 2.502172 7.436477 8.120579 7.294619 9.560776 10.122356 5.954739 9.406123 7.926197 8.240662 10.283231 3.609561 4.992105 3.417459 2.242167 1.088499 11.327430 10.174460 10.174053 10.303114 5.367242 4.413714 2.668971 0.000000 C9H8N4O2S 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 0 228.18689999999987 AuxInfo=1/0/N:11,15,14,16,13,8,12,9,10,7,6,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,14.1,15.1/rA:24SO1O1NNN2N2C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s4;s6;s2s4s8;s3s4s5;s8;s1;s7s12;s12;s14;s1s15;s11;s11;s11;s5;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0932632 0.2287789 0.1894126 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= 6786 NPrTT= 34812 LenC2= 5894 LenP2D= 19392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.66D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1113.76093813495 -1113.00059872210 0.760339412849 -1113.72319489369 -0.722596171591 -1114.20921461457 -0.486019720875 -1114.21770851783 -0.008493903259 -1114.23708272493 -0.019374207102 -1114.24055879484 -0.003476069916 -1114.24109612518 -0.000537330338 -1114.24116623145 -0.000070106269 -1114.24117015396 -0.000003922507 -1114.24125937213 -0.000089218168 -1114.24125835811 0.000001014019 -1114.24125962120 -0.000001263097 -1114.24125970683 -0.000000085622 -1114.24125974110 -0.000000034275 -1114.24125974841 -0.000000007311 -1114.24125974920 -0.000000000785 -1114.24125974924 -0.000000000041 -1114.24125974924 -0.000000000001 -1114.24125975 19 1.110047777090e+03 -4.840458212489e+03 1.504757903075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021819. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 1.10D+03 2.81D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 3.00D+02 4.68D+00. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 1.52D+00 1.27D-01. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 2.53D-03 5.35D-03. 66 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 1.08D-06 9.37D-05. 19 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 7.72D-11 1.76D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 1.39D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.509 -4.798 169.944 -0.050 0.020 60.516 575.968 13.863 435.305 -0.178 0.070 91.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1094.800S 2018-04-25T00:28:51.000+02:00 -88.13310 -18.77566 -18.76741 -14.11295 -14.09618 -14.07982 -14.05282 -10.06094 -10.03942 -9.97923 -9.96402 -9.95241 -9.94701 -9.92679 -9.92344 -9.90928 -7.73468 -5.75644 -5.75168 -5.74651 -1.02208 -0.98475 -0.96303 -0.93522 -0.82935 -0.80956 -0.80488 -0.70364 -0.68811 -0.68237 -0.64546 -0.62607 -0.58343 -0.55357 -0.53649 -0.52393 -0.49094 -0.47445 -0.46082 -0.45935 -0.40715 -0.39915 -0.39429 -0.39187 -0.39149 -0.37936 -0.36809 -0.36085 -0.36030 -0.35592 -0.34614 -0.32158 -0.32148 -0.30122 -0.26987 -0.26255 -0.24231 -0.24199 -0.23821 -0.22042 -0.20973 -0.12370 -0.08936 -0.05333 -0.02873 -0.01653 0.02705 0.02935 0.04250 0.04817 0.06738 0.08730 0.09732 0.11416 0.12219 0.12597 0.13276 0.13745 0.14806 0.16229 0.16555 0.17163 0.19506 0.21711 0.22004 0.22878 0.23522 0.25055 0.25429 0.25518 0.27065 0.27625 0.28224 0.28817 0.28876 0.29906 0.30715 0.32344 0.32397 0.33660 0.34187 0.34421 0.35789 0.36682 0.38680 0.38976 0.39571 0.41006 0.42897 0.43769 0.43789 0.45143 0.45905 0.46404 0.48037 0.48876 0.49187 0.51165 0.53273 0.54064 0.54875 0.55304 0.56650 0.58533 0.59881 0.60646 0.61646 0.62643 0.63230 0.64435 0.66958 0.71352 0.74617 0.76277 0.76333 0.80312 0.80604 0.81911 0.83871 0.85687 0.87227 0.88753 0.89856 0.91208 0.93576 0.94478 0.98459 1.03427 1.05519 1.07296 1.07593 1.10900 1.12504 1.17849 1.21385 1.23552 1.26678 1.31432 1.36414 1.37307 1.39801 1.51909 1.64130 1.69568 5.07241 5.10105 5.21215 7.42790 22.29277 22.31417 22.36735 22.44702 22.56164 22.57280 22.62602 22.66141 22.71895 31.37492 31.42350 31.47349 31.52084 41.51793 41.52918 191.68938 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 S O O N N N N C C C C C C C C C H H H H H H H H 0.266679 -0.253791 -0.205517 -0.282458 -0.434615 0.043445 0.024755 0.026443 0.246939 0.281791 -0.723415 -0.132529 -0.200527 -0.252265 -0.123586 -0.504842 0.244552 0.248178 0.248148 0.362536 0.299488 0.297445 0.252219 0.270927 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 S O O N N N N C C C C C C C C C 0.266679 -0.253791 -0.205517 -0.282458 -0.072080 0.043445 0.024755 0.026443 0.246939 0.281791 0.017463 -0.132529 0.098961 0.045180 0.128633 -0.233916 0.00000 -2.62990264e-02 -2.76984187e-01 2.34157197e-03 2.94509114e+02 -4.79778259e+00 1.69944004e+02 -5.04392544e-02 1.97818072e-02 6.05161183e+01 -2.4710 -0.0018 -0.0014 -0.0009 3.7827 6.9269 27.0972 45.3358 66.1457 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0618 45.3304 66.1447 99.2505 101.7719 135.4274 155.7922 189.2482 217.5036 242.6004 300.2998 310.3699 352.9961 390.4226 412.1294 459.0851 468.5274 486.1993 510.1643 573.7911 581.2693 602.3407 629.4210 670.5344 698.4714 708.5109 715.4759 738.3701 768.9455 800.2834 828.0677 853.2823 910.8157 932.3463 982.8127 985.5847 1031.8697 1040.5477 1066.4305 1081.9744 1092.3911 1161.4526 1177.4841 1218.5566 1242.6413 1316.3327 1346.8677 1359.7128 1399.8676 1431.3039 1446.5356 1452.4015 1454.7118 1516.0044 1537.1161 1562.6950 1581.6607 1677.0872 2997.7310 3077.1160 3121.9604 3126.2926 3179.7848 3198.2417 3239.7730 3569.8339 5.5541 8.0535 6.3626 5.2740 4.5815 1.1184 5.3062 5.0449 13.0498 3.8717 3.5573 4.0068 8.3863 10.5173 9.7177 6.1050 7.1276 11.3321 6.1640 8.1132 3.5008 5.9017 8.4144 2.0930 7.3657 1.1847 1.9904 6.8917 8.9627 5.4090 4.7658 1.2759 5.0429 1.3867 1.4446 2.0126 2.0415 1.4732 3.5666 1.8535 2.1560 2.2723 4.8805 6.7895 1.4616 6.0886 1.9274 2.5551 1.2749 1.4944 1.0442 2.9803 1.3690 8.4005 6.3188 5.3351 6.6507 7.5036 1.0369 1.0969 1.0916 1.1005 1.0899 1.0984 1.0999 1.0792 0.0024 0.0098 0.0164 0.0306 0.0280 0.0121 0.0759 0.1065 0.3637 0.1343 0.1890 0.2274 0.6157 0.9445 0.9725 0.7581 0.9219 1.5783 0.9452 1.5738 0.6969 1.2616 1.9641 0.5544 2.1172 0.3504 0.6003 2.2137 3.1223 2.0411 1.9254 0.5474 2.4648 0.7102 0.8221 1.1518 1.2807 0.9398 2.3898 1.2785 1.5158 1.8060 3.9868 5.9399 1.3298 6.2159 2.0601 2.7832 1.4719 1.8038 1.2873 3.7041 1.7070 11.3751 8.7963 7.6760 9.8027 12.4347 5.4900 6.1193 6.2688 6.3373 6.4931 6.6196 6.8020 8.1027 0.8518 2.5344 1.8254 0.5764 0.1246 0.6786 5.5405 0.6538 1.8435 15.1392 5.2005 1.5215 6.2326 19.5230 1.1149 4.0587 16.7753 40.8526 2.1264 5.1804 3.8872 13.7673 0.5937 39.0516 10.6082 64.5044 139.6645 10.3153 4.9288 18.5202 12.8475 13.5240 11.7549 0.7557 24.3057 8.1478 25.0532 4.1805 13.8833 13.6395 17.6087 4.0073 100.1873 115.9405 68.7893 8.0835 55.3951 16.8928 43.7448 12.0408 16.6957 100.3871 10.0258 114.0962 80.7467 25.9794 219.7315 301.3048 8.5522 10.2878 2.1906 9.8225 6.3278 2.5384 0.3924 102.1381 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.26 0.00 0.00 -0.31 0.00 0.00 -0.09 0.00 0.00 -0.27 -0.06 0.05 -0.23 0.06 -0.05 -0.23 0.00 0.00 0.06 0.00 0.00 0.26 0.00 0.00 -0.40 0.00 0.00 -0.49 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 0.40 0.00 0.00 0.06 0.00 0.00 0.12 0.00 0.00 -0.20 0.00 0.00 -0.27 0.00 0.00 0.16 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 -0.34 -0.16 -0.05 -0.06 0.16 0.05 -0.06 0.00 0.00 -0.32 0.00 0.00 0.15 0.00 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