Gaussian 09 GINC-KIMIK2065 CBGUSER 000299632 EM64L-G09RevD.01 19-Apr-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 138.1057 0 1 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15312.inp" -scrdir="/scratch/" chk=000299632.chk nprocshared=4 mem=3GB #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 000299632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 2 5 6 7 4 11 7 8 12 13 14 15 16 17 18 9 19 10 20 11 21 22 1.3557 1.4943 1.4953 1.3077 1.3694 1.3554 1.4784 1.4101 1.1009 1.1037 1.1011 1.102 1.1056 1.1003 1.0994 1.3959 1.09 1.3977 1.0898 1.4054 1.0858 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 3 3 7 1 1 1 12 12 13 1 1 1 15 15 16 2 2 4 4 4 9 8 8 10 9 9 11 3 3 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 4 18 18 9 19 19 10 20 20 11 21 21 10 22 22 120.2397 110.9244 112.5982 123.1524 118.2086 114.5686 121.9717 123.4593 113.8694 109.3451 109.5471 108.5758 108.4327 106.829 108.1499 109.9754 113.6512 107.612 109.3134 107.9752 118.4709 127.0441 114.4844 118.8426 119.8919 121.2655 119.6062 120.111 120.2828 118.4427 121.0041 120.5531 122.928 115.8416 121.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 11 11 4 4 3 3 8 8 3 3 7 7 4 4 19 19 8 8 20 20 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 4 4 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 12 13 14 12 13 14 15 16 17 15 16 17 4 18 7 8 10 22 2 18 2 18 9 19 9 19 10 20 10 20 11 21 11 21 3 22 3 22 21.9647 156.3181 57.9077 -63.7303 179.5098 -75.7539 162.6081 45.8481 155.5846 38.3297 -82.8456 -66.4142 176.3309 55.1556 171.1158 -9.1663 179.947 0.1543 -0.0976 179.9499 170.882 -8.8705 -9.3287 170.9187 -0.1201 179.9061 -179.8941 0.1321 0.0253 179.9881 179.9987 -0.0385 0.0288 179.9763 -179.934 0.0135 0.0073 179.9573 -179.9405 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3640 LenP2D= 12706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.75D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00295 0.00767 0.01053 0.01696 0.02009 0.02049 0.02062 0.02074 0.02095 0.02132 0.02154 0.02227 0.03599 0.04772 0.06998 0.07017 0.07253 0.07475 0.15537 0.15927 0.15996 0.16000 0.16000 0.16003 0.16026 0.16045 0.16224 0.16537 0.17566 0.21990 0.21993 0.22459 0.23962 0.24405 0.25047 0.25856 0.30836 0.33024 0.33098 0.33321 0.33533 0.33580 0.33644 0.33709 0.34105 0.34136 0.34826 0.34899 0.35451 0.36177 0.37673 0.41063 0.44128 0.45104 0.46209 0.50456 0.52936 0.58265 0.70038 RFO step: Lambda=-2.60612085D-07. 1 2 3 0.00160341 0.00000222 0.00000000 0.00000525 0.00000487 0.00000487 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.57451 2.77801 2.77138 2.51185 2.60773 2.57608 2.76852 2.69677 2.09936 2.09309 2.08064 2.08933 2.07878 2.09800 2.08028 2.65786 2.06655 2.68041 2.07082 2.67091 2.06849 2.07280 2.14439 2.02251 2.09381 2.10403 2.05666 2.00689 2.12858 2.14772 1.94849 1.93442 1.90182 1.88452 1.89880 1.89474 1.93175 1.87904 1.95636 1.90620 1.89332 1.89642 2.09729 2.18239 2.00351 2.07813 2.07388 2.13117 2.08179 2.09994 2.10145 2.06111 2.12004 2.10204 2.16011 2.01742 2.10566 0.08324 2.99804 1.04359 -1.05800 3.14126 -1.86232 2.31929 0.23535 2.39602 0.31380 -1.77087 -0.96535 -3.04756 1.15095 3.11484 -0.02374 -3.13973 0.00072 -0.00007 -3.14134 3.13320 -0.01111 -0.00724 3.13164 -0.00108 3.13992 3.13928 -0.00291 0.00076 3.14136 -3.14022 0.00038 -0.00015 3.14060 -3.14074 0.00001 -0.00021 3.14104 -3.14098 0.00028 0.00005 -0.00018 -0.00004 0.00007 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00008 -0.00001 -0.00002 -0.00002 -0.00007 -0.00002 0.00000 -0.00006 -0.00003 0.00009 -0.00018 -0.00001 0.00000 -0.00002 0.00002 0.00009 -0.00002 0.00002 -0.00004 -0.00005 -0.00002 0.00004 0.00002 0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 -0.00009 -0.00003 0.00009 0.00003 0.00003 -0.00008 0.00003 0.00000 -0.00012 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00012 -0.00001 -0.00003 -0.00003 -0.00011 -0.00005 0.00001 0.00002 -0.00046 -0.00005 -0.00039 -0.00006 0.00000 -0.00002 0.00002 0.00027 -0.00014 -0.00022 0.00003 0.00005 0.00000 0.00008 0.00002 0.00011 0.00008 -0.00019 -0.00010 0.00006 -0.00011 0.00006 0.00005 -0.00013 0.00009 -0.00003 0.00003 0.00000 0.00004 0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00016 -0.00183 0.00041 0.00029 0.00051 0.00256 0.00243 0.00266 0.00065 0.00049 0.00053 -0.00128 -0.00144 -0.00139 -0.00056 -0.00060 0.00003 -0.00001 0.00006 -0.00001 0.00077 0.00080 0.00081 0.00084 -0.00001 -0.00008 -0.00005 -0.00012 -0.00002 0.00004 0.00005 0.00011 0.00006 0.00008 0.00001 0.00002 -0.00009 -0.00001 -0.00011 -0.00003 -0.00010 -0.00046 -0.00014 0.00010 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00013 0.00003 0.00012 -0.00001 -0.00005 -0.00005 -0.00007 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 -0.00001 -0.00004 0.00041 0.00036 -0.00014 0.00004 0.00000 -0.00006 0.00006 0.00026 0.00006 0.00025 -0.00019 -0.00023 -0.00018 0.00036 0.00001 0.00008 -0.00023 -0.00025 0.00001 -0.00011 -0.00007 0.00018 0.00002 -0.00006 0.00004 0.00003 0.00004 -0.00007 0.00000 -0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00188 0.00179 0.00143 0.00145 0.00148 -0.00238 -0.00236 -0.00234 -0.00437 -0.00431 -0.00438 -0.00088 -0.00082 -0.00088 0.00000 0.00019 -0.00011 0.00005 -0.00003 -0.00005 0.00061 0.00044 0.00045 0.00027 -0.00008 -0.00005 0.00009 0.00012 0.00007 0.00012 0.00004 0.00009 -0.00005 0.00001 -0.00010 -0.00004 0.00002 0.00005 -0.00003 -0.00001 0.00021 -0.00055 -0.00016 0.00019 0.00005 0.00006 -0.00009 0.00003 -0.00001 0.00001 0.00004 0.00014 -0.00003 -0.00001 -0.00007 -0.00020 -0.00001 -0.00004 -0.00005 -0.00016 -0.00006 0.00001 0.00001 -0.00002 0.00034 -0.00053 -0.00002 0.00000 -0.00007 0.00007 0.00053 -0.00008 0.00004 -0.00016 -0.00017 -0.00018 0.00045 0.00003 0.00019 -0.00014 -0.00044 -0.00009 -0.00005 -0.00018 0.00024 0.00006 -0.00019 0.00013 0.00000 0.00007 -0.00006 0.00004 0.00002 -0.00006 0.00000 -0.00001 0.00001 -0.00170 -0.00004 0.00185 0.00175 0.00199 0.00017 0.00007 0.00031 -0.00372 -0.00382 -0.00384 -0.00216 -0.00226 -0.00228 -0.00056 -0.00041 -0.00008 0.00005 0.00003 -0.00006 0.00138 0.00124 0.00125 0.00111 -0.00009 -0.00013 0.00004 0.00000 0.00006 0.00017 0.00010 0.00020 0.00002 0.00009 -0.00009 -0.00002 -0.00007 0.00003 -0.00014 -0.00004 2.57472 2.77746 2.77122 2.51205 2.60777 2.57614 2.76843 2.69680 2.09935 2.09311 2.08068 2.08947 2.07875 2.09798 2.08021 2.65766 2.06654 2.68037 2.07077 2.67075 2.06842 2.07280 2.14440 2.02249 2.09414 2.10350 2.05664 2.00689 2.12850 2.14780 1.94903 1.93434 1.90186 1.88436 1.89863 1.89456 1.93219 1.87907 1.95655 1.90606 1.89288 1.89633 2.09723 2.18221 2.00374 2.07819 2.07369 2.13130 2.08179 2.10000 2.10139 2.06114 2.12006 2.10198 2.16010 2.01741 2.10567 0.08153 2.99800 1.04543 -1.05625 -3.13994 -1.86215 2.31935 0.23567 2.39230 0.30998 -1.77471 -0.96750 -3.04982 1.14867 3.11428 -0.02415 -3.13981 0.00077 -0.00003 -3.14140 3.13457 -0.00987 -0.00599 3.13276 -0.00117 3.13979 3.13932 -0.00290 0.00082 3.14152 -3.14012 0.00058 -0.00013 3.14069 -3.14083 -0.00001 -0.00028 3.14108 -3.14112 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000037 0.006711 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.476585e-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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 2 5 6 7 4 11 7 8 12 13 14 15 16 17 18 9 19 10 20 11 21 22 1.3624 1.4701 1.4665 1.3292 1.3799 1.3632 1.465 1.4271 1.1109 1.1076 1.101 1.1056 1.1 1.1102 1.1008 1.4065 1.0936 1.4184 1.0958 1.4134 1.0946 1.0969 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 5 1 4 3 3 7 1 1 1 12 12 13 1 1 1 15 15 16 2 2 4 4 4 9 8 8 10 9 9 11 3 3 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 4 18 18 9 19 19 10 20 20 11 21 21 10 22 22 122.8645 115.881 119.9662 120.552 117.8378 114.9863 121.9584 123.0553 111.6404 110.8342 108.9665 107.9751 108.7934 108.5606 110.6809 107.6613 112.0913 109.2173 108.4791 108.6569 120.1656 125.0418 114.7924 119.068 118.8247 122.1072 119.278 120.3176 120.4044 118.0927 121.4692 120.4381 123.765 115.5894 120.6455 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 5 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 11 11 4 4 3 3 8 8 3 3 7 7 4 4 19 19 8 8 20 20 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 4 4 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 12 13 14 12 13 14 15 16 17 15 16 17 4 18 7 8 10 22 2 18 2 18 9 19 9 19 10 20 10 20 11 21 11 21 3 22 3 4.7691 171.7751 59.7931 -60.6187 -180.0193 -106.7028 132.8853 13.4847 137.2817 17.9795 -101.4634 -55.3103 -174.6126 65.9446 178.4675 -1.3603 -179.8933 0.0412 -0.0039 -179.9854 179.5189 -0.6364 -0.4148 179.4299 -0.0618 179.9043 179.8674 -0.1665 0.0438 179.9864 -179.9211 0.0215 -0.0088 179.9434 -179.9513 0.0008 -0.0122 179.9685 -179.9648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.355664 0.000000 4.738491 3.582552 0.000000 3.670881 2.395614 1.369378 0.000000 1.494331 2.472109 5.089554 4.343271 0.000000 1.495305 2.349825 5.888965 4.714016 2.487213 0.000000 2.342431 1.307725 2.396710 1.478366 2.866215 3.568677 0.000000 4.219775 2.885580 2.430772 1.410143 5.233924 4.960384 2.544180 0.000000 5.613960 4.275332 2.809270 2.415798 6.583376 6.323779 3.799244 1.395873 0.000000 6.374760 5.045203 2.425450 2.766702 7.107047 7.256688 4.242476 2.414460 1.397664 0.000000 5.964357 4.723114 1.355356 2.338115 6.422884 7.026604 3.651731 2.756706 2.408219 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110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 1.15942 0.83088 0.84580 0.72452 0.87644 1.18296 0.93426 0.04051 0.40171 0.07700 1.15980 0.83025 0.89553 0.73422 0.87676 0.84821 1.17940 -0.06669 0.26865 0.26846 1.15974 0.83032 0.88699 0.74670 0.97170 0.84208 1.11570 -0.03941 0.27376 0.26234 1.17442 0.81394 0.77117 0.39120 0.90838 0.77188 0.88929 -0.08228 0.19459 0.04731 1.17425 0.81438 0.73531 0.70202 0.91918 0.94486 0.82751 0.20044 0.21690 0.11661 1.17430 0.81433 0.73894 0.67849 0.90322 0.93580 0.83694 0.17923 0.19638 0.14152 1.17432 0.81415 0.76129 0.52282 0.88784 0.81272 0.91739 0.01922 0.24217 0.19048 1.17435 0.81407 0.75546 0.51253 0.93278 0.77174 0.92649 0.06000 0.22245 0.12935 1.17441 0.81413 0.75981 0.49340 0.92896 0.75145 0.93416 -0.01743 0.22276 0.12701 1.17437 0.81417 0.75648 0.49351 0.94331 0.77746 0.90870 0.14379 0.22843 -0.05486 1.17442 0.81417 0.76922 0.48761 0.87778 0.76647 0.94331 0.14883 0.21992 0.16835 0.51039 0.25438 0.51132 0.24027 0.51115 0.25248 0.51365 0.26451 0.50734 0.23606 0.51402 0.26451 0.51057 0.24929 0.51270 0.21773 0.51833 0.24495 0.51799 0.25058 0.51740 0.24612 -2.1256 0.1774 -1.0389 2.3725 -44.4384 -69.4865 -63.6540 -0.4659 -3.9558 0.0067 14.7546 -10.2936 -4.4610 -0.4659 -3.9558 0.0067 -2.1369 20.0943 -31.5058 2.7235 11.1439 -6.0154 0.5315 1.5310 -5.6638 4.3351 -2326.8494 -128.0486 -480.4262 -63.1851 -36.3310 -114.3384 -28.8014 -54.1315 -23.0195 -498.3864 -480.2387 -103.3633 2.3101 -13.7721 -29.2335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.1057 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362371 0.000000 4.736617 3.624339 0.000000 3.682120 2.422857 1.379949 0.000000 1.470059 2.488121 5.027093 4.303612 0.000000 1.466550 2.398141 6.004675 4.813572 2.542745 0.000000 2.337496 1.329215 2.399689 1.465037 2.838928 3.635053 0.000000 4.273565 2.911753 2.454687 1.427071 5.236295 5.073546 2.542364 0.000000 5.676791 4.314736 2.841418 2.442342 6.588507 6.460787 3.808309 1.406476 0.000000 6.424370 5.097852 2.449015 2.793506 7.091374 7.410016 4.256451 2.437486 1.418414 0.000000 5.977026 4.766023 1.363201 2.349353 6.371378 7.159103 3.655549 2.771882 2.428504 1.413384 0.000000 2.144710 2.836576 4.834961 4.275056 1.110933 3.202907 2.892614 5.314601 6.602152 6.983707 6.172868 0.000000 2.132163 2.827701 4.758547 4.220835 1.107618 3.349304 2.832256 5.286286 6.570393 6.933625 6.104096 1.794564 0.000000 2.103676 3.371545 6.127191 5.373039 1.101026 2.584825 3.909449 6.227172 7.603465 8.165820 7.470321 1.798481 1.793164 0.000000 2.125666 3.232054 6.779452 5.634442 2.811974 1.105626 4.397405 5.940160 7.325775 8.258935 7.966145 3.674225 3.465833 2.490788 0.000000 2.083208 2.427527 5.980964 4.673227 3.435505 1.100041 3.756662 4.623305 5.949127 7.044140 7.000111 4.065712 4.113668 3.634155 1.798095 0.000000 2.146626 3.034156 6.497447 5.345977 2.909967 1.110212 4.181177 5.609629 6.969836 7.907062 7.647532 3.258074 3.915109 2.805791 1.798082 1.795560 0.000000 2.667816 2.158465 2.522138 2.170425 2.552710 4.110313 1.100836 3.483853 4.612677 4.784059 3.884225 2.424140 2.312219 3.646650 4.744599 4.476376 4.589662 0.000000 3.889209 2.600694 3.426346 2.176525 5.080854 4.407905 2.766611 1.093571 2.192960 3.445392 3.864196 5.285969 5.277363 5.962456 5.276093 3.788930 4.952694 3.844414 0.000000 6.350499 5.005490 3.937251 3.442215 7.397987 6.947317 4.711334 2.176020 1.095833 2.187705 3.430297 7.463942 7.443837 8.364207 7.808370 6.290912 7.440789 5.599074 2.540960 0.000000 7.514025 6.181383 3.426751 3.887413 8.181993 8.472737 5.349233 3.440538 2.197968 1.094596 2.182504 8.054948 8.005156 9.258660 9.324474 8.063794 8.959536 5.844092 4.372154 2.544463 0.000000 6.822949 5.689323 2.086415 3.322531 7.044524 8.078493 4.486092 3.868213 3.433628 2.186609 1.096878 6.768997 6.690084 8.141871 8.857944 7.995623 8.547849 4.496523 4.959859 4.355101 2.527021 0.000000 3.2615830 0.5005468 0.4366082 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3916 NPrTT= 19965 LenC2= 3638 LenP2D= 12691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.77D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.856319468523 -474.892774231728 -0.036454763205 -474.959123496192 -0.066349264463 -474.748695035749 0.210428460443 -474.990259802497 -0.241564766748 -475.009960583239 -0.019700780742 -475.010627176440 -0.000666593201 -475.010715359783 -0.000088183343 -475.010718173309 -0.000002813525 -475.010719147269 -0.000000973960 -475.010792080497 -0.000072933228 -475.010791917647 0.000000162850 -475.010792178436 -0.000000260789 -475.010792197680 -0.000000019244 -475.010792207746 -0.000000010067 -475.010792208143 -0.000000000397 -475.010792208162 -0.000000000019 -475.010792208164 -0.000000000001 -475.010792208 18 4.729388777962e+02 -2.224947368848e+03 7.170922109362e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.36276779e-01 6.97974956e-02 -4.08718085e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.027294037 0.022475423 -0.003486513 0.010523767 -0.008622297 -0.012337148 -0.001281524 0.000974762 0.008777352 -0.012263941 0.002789715 0.008629484 0.001371045 -0.015175049 0.002639043 0.000434276 -0.016830013 -0.003286850 0.016043696 0.003303478 0.004618696 -0.005192059 -0.002265858 -0.008536332 0.000307909 -0.002294881 -0.011035226 0.009524913 0.002875509 0.006167126 0.001604408 0.001132944 0.004784695 0.002885479 0.006730569 -0.001381381 0.000825081 0.000462951 0.000901932 -0.000303360 -0.000508530 -0.002820676 -0.002932650 0.001082536 0.000126052 0.002119796 -0.000371271 0.005371341 0.000140131 0.006004887 0.003408364 -0.001927869 -0.001148402 0.001400067 -0.002890695 -0.000625965 -0.000402625 0.001607667 -0.000776975 -0.003633431 0.006147923 0.000727956 0.000073562 0.000550046 0.000058513 0.000022469 0.027294037 0.007133141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -475.017132567820 -475.017185159418 -0.000052591598 -475.017184875865 0.000000283554 -475.017249701478 -0.000064825614 -475.017249309600 0.000000391879 -475.017249843249 -0.000000533649 -475.017249851637 -0.000000008388 -475.017249856657 -0.000000005020 -475.017249857207 -0.000000000550 -475.017249857234 -0.000000000028 -475.017249857 10 4.726878239328e+02 -2.218977804174e+03 7.142822818010e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779733. IVT= 72450 IEndB= 72450 NGot= 402653184 MDV= 364049704 LenX= 364049704 LenY= 364031839 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -14.054152 -14.030297 -13.983405 -9.936665 -9.934825 -9.930656 -9.924159 -9.913670 -9.912232 -9.903107 -9.899884 -0.933633 -0.850643 -0.773567 -0.717151 -0.688861 -0.672056 -0.620634 -0.564709 -0.550779 -0.504287 -0.471651 -0.453751 -0.433199 -0.427329 -0.412830 -0.398144 -0.372738 -0.369854 -0.367197 -0.350807 -0.350555 -0.338958 -0.313274 -0.310785 -0.248273 -0.236158 -0.222401 -0.191392 -0.169501 -0.064714 -0.044508 0.013567 0.069408 0.082940 0.098466 0.107714 0.116022 0.117404 0.134387 0.137119 0.139423 0.146348 0.155240 0.167008 0.171859 0.190169 0.201382 0.208940 0.212545 0.222763 0.233496 0.251236 0.277904 0.282052 0.284261 0.295923 0.302885 0.321882 0.326206 0.330341 0.339429 0.347096 0.358362 0.375167 0.378116 0.383597 0.396886 0.401911 0.418645 0.428541 0.445410 0.466358 0.481536 0.500418 0.549090 0.553444 0.589758 0.593531 0.612332 0.618329 0.624572 0.632949 0.669433 0.689217 0.704949 0.719023 0.769491 0.860718 0.869636 0.882366 0.899648 0.921465 0.940376 0.966258 1.001117 1.027926 1.040990 1.057607 1.077557 1.102865 1.115532 1.128385 1.185801 1.222777 1.247349 1.288528 1.329087 1.412664 1.488057 1.534677 22.320271 22.487351 22.505017 22.542447 22.551731 22.632515 22.689206 22.747021 31.405504 31.530432 31.560898 22.048743 22.047280 22.046266 15.957496 15.955188 15.957739 15.955889 15.954040 15.956151 15.955683 15.954504 2.009122 1.819278 1.883019 1.693064 1.686491 1.466904 1.664335 1.586193 1.619033 1.535675 1.310901 1.189438 1.283769 1.056496 1.502937 1.380887 1.193081 1.073198 1.295355 1.162235 1.085844 1.375317 1.452895 1.360340 1.272571 1.250785 1.879165 1.856334 1.610271 1.759481 1.529030 1.671553 1.396111 1.350059 1.280384 1.838987 1.671352 1.227708 0.960088 1.152372 1.158764 1.267003 1.099786 1.340375 1.454176 0.865973 1.348023 1.406887 1.248681 1.594599 1.301052 1.187979 1.279704 1.424574 1.671200 1.188592 1.669286 1.416799 1.381864 2.066410 1.338834 1.979695 2.579225 1.792469 2.003247 1.544198 2.418866 2.388949 1.577926 1.881286 1.528339 2.211921 2.333244 2.727557 2.368145 2.215982 2.204298 2.417189 2.662643 2.347587 2.108256 2.141686 2.131878 2.039552 2.561296 2.351198 2.305605 2.700226 2.993837 3.061740 2.901699 2.781753 2.784625 2.798606 2.797876 2.573725 2.572129 2.619267 2.556007 2.676238 2.643148 2.576046 2.605355 2.739748 2.885476 2.858589 3.471934 3.571344 3.389974 3.898858 57.410635 57.411804 57.392514 57.401851 57.395784 57.396458 57.392079 57.383283 80.095165 80.051121 80.064366 4.726878239328D+02 PT841.500S 2018-04-19T18:03:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N C C C C C C C C H H H H H H H H H H H -0.073499 0.005409 -0.049918 0.120088 -0.651462 -0.599148 -0.342397 -0.299206 -0.188666 -0.185360 -0.370077 0.235229 0.248408 0.236374 0.221832 0.256596 0.221473 0.240137 0.269563 0.236712 0.231429 0.236480 0.00000 -9.93066 -9.92416 -9.91367 -9.91223 -9.90311 -9.89988 -0.93363 -0.85064 -0.77357 -0.71715 -0.68886 -0.67206 -0.62063 -0.56471 -0.55078 -0.50429 -0.47165 -0.45375 -0.43320 -0.42733 -0.41283 -0.39814 -0.37274 -0.36985 -0.36720 -0.35081 -0.35055 -0.33896 -0.31327 -0.31079 -0.24827 -0.23616 -0.22240 -0.19139 -0.16950 -0.06471 -0.04451 0.01357 0.06941 0.08294 0.09847 0.10771 0.11602 0.11740 0.13439 0.13712 0.13942 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 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 22 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|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|22 H 1S|2S 1.15919 0.83123 0.82678 0.66304 0.88926 1.21624 0.94661 0.04906 0.41335 0.07560 1.15987 0.83020 0.89765 0.75725 0.85377 0.85473 1.16766 -0.07231 0.27635 0.27410 1.15977 0.83030 0.88782 0.75774 0.96678 0.83655 1.11354 -0.03643 0.28976 0.25641 1.17443 0.81395 0.77053 0.39667 0.90971 0.76468 0.88724 -0.08643 0.20841 0.03032 1.17424 0.81443 0.73500 0.70382 0.92615 0.95002 0.81697 0.20762 0.21883 0.09775 1.17427 0.81442 0.73888 0.67848 0.90596 0.94755 0.83121 0.16619 0.20258 0.13480 1.17431 0.81417 0.75786 0.52730 0.88693 0.82617 0.90622 0.00198 0.26479 0.18567 1.17437 0.81410 0.75452 0.52095 0.92913 0.76149 0.92694 0.05673 0.23107 0.13040 1.17444 0.81416 0.75910 0.50762 0.92371 0.73787 0.93436 -0.01535 0.23702 0.11599 1.17439 0.81420 0.75522 0.50399 0.93644 0.77012 0.90596 0.13957 0.25063 -0.06484 1.17444 0.81418 0.76942 0.48924 0.87537 0.75415 0.94898 0.14575 0.22726 0.16653 0.50717 0.24957 0.50859 0.24087 0.51136 0.25706 0.51207 0.26708 0.50823 0.23220 0.51098 0.26565 0.51064 0.24841 0.51176 0.22396 0.51567 0.25254 0.51410 0.26016 0.51723 0.24911 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 N N N C C C C C C C C H H H H H H H H H H H -0.070350 0.000731 -0.062253 0.130491 -0.644844 -0.594348 -0.345389 -0.299704 -0.188921 -0.185689 -0.365304 0.243257 0.250534 0.231576 0.220852 0.259574 0.223366 0.240950 0.264277 0.231784 0.225746 0.233663 0.00000 -1.12282129e+00 -4.72426574e-02 -4.41093665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8539 -0.1201 -1.1211 3.0686 -43.0701 -69.2294 -63.9330 0.9051 -3.6419 0.3330 15.6741 -10.4852 -5.1888 0.9051 -3.6419 0.3330 -10.8685 13.9017 -31.3170 -1.5642 3.5442 -5.5946 0.5706 1.7543 -5.5308 1.3328 -2346.4653 -106.5752 -498.8110 -49.0939 -39.2088 -94.5808 -26.1054 -65.1807 -21.3503 -501.6108 -488.1040 -104.1443 1.6736 -16.7598 -25.2818 0 -475.0172499 9.371E-9 6.795E-5 11.6532909,-7.7955257,-3.8577652,0.6729557,-2.7076378,0.2475966 C01 [X(C8H11N3)] -1.1228213 -0.0472427 -0.4410937 @ -0.000219570 0.000018995 0.000196504 0.000050312 -0.000053192 -0.000155256 -0.000015963 -0.000009430 0.000009554 -0.000056192 -0.000002997 -0.000044062 0.000172088 0.000012273 -0.000233845 0.000153296 0.000028801 0.000074688 0.000033206 0.000022279 0.000142867 0.000124160 0.000016881 -0.000019439 -0.000071873 -0.000012461 0.000013617 -0.000030767 0.000000871 0.000030975 0.000071908 -0.000012839 -0.000057645 -0.000037423 -0.000011303 0.000046630 0.000002672 -0.000002312 0.000012711 -0.000016493 -0.000002979 0.000026821 -0.000040946 -0.000003562 -0.000029642 -0.000020477 0.000002667 -0.000014331 -0.000031575 -0.000022304 -0.000027392 -0.000030531 0.000021836 -0.000024479 -0.000012665 -0.000003938 0.000019174 0.000002678 0.000007665 0.000021618 -0.000022151 0.000001566 0.000007032 -0.000003693 0.000003483 0.000003902 138.1057 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299632 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.1057 0 1 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15924.inp" -scrdir="/scratch/" chk=000299632-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000071 0.031947 0.008427 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 556.9904535471 132 308 132 40 40 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 22 22 22 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 0 138.1057 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.362371 0.000000 4.736617 3.624339 0.000000 3.682119 2.422857 1.379949 0.000000 1.470059 2.488121 5.027093 4.303612 0.000000 1.466551 2.398141 6.004676 4.813572 2.542745 0.000000 2.337496 1.329215 2.399689 1.465037 2.838928 3.635054 0.000000 4.273565 2.911753 2.454687 1.427071 5.236295 5.073546 2.542365 0.000000 5.676791 4.314736 2.841418 2.442343 6.588506 6.460787 3.808309 1.406476 0.000000 6.424369 5.097852 2.449016 2.793506 7.091375 7.410016 4.256451 2.437486 1.418413 0.000000 5.977025 4.766023 1.363201 2.349352 6.371378 7.159103 3.655549 2.771881 2.428504 1.413384 0.000000 2.144710 2.836576 4.834961 4.275056 1.110933 3.202908 2.892613 5.314601 6.602152 6.983707 6.172868 0.000000 2.132163 2.827701 4.758547 4.220834 1.107618 3.349305 2.832256 5.286286 6.570392 6.933625 6.104096 1.794563 0.000000 2.103677 3.371545 6.127191 5.373039 1.101027 2.584826 3.909449 6.227172 7.603465 8.165821 7.470321 1.798481 1.793165 0.000000 2.125666 3.232054 6.779452 5.634441 2.811973 1.105625 4.397405 5.940160 7.325774 8.258934 7.966144 3.674225 3.465833 2.490787 0.000000 2.083208 2.427527 5.980964 4.673227 3.435505 1.100041 3.756662 4.623305 5.949127 7.044139 7.000110 4.065712 4.113668 3.634155 1.798096 0.000000 2.146626 3.034155 6.497447 5.345977 2.909967 1.110213 4.181178 5.609629 6.969836 7.907062 7.647532 3.258074 3.915109 2.805791 1.798082 1.795560 0.000000 2.667816 2.158465 2.522138 2.170424 2.552710 4.110313 1.100836 3.483853 4.612676 4.784059 3.884224 2.424140 2.312219 3.646651 4.744598 4.476376 4.589662 0.000000 3.889208 2.600694 3.426346 2.176525 5.080854 4.407905 2.766611 1.093571 2.192960 3.445392 3.864195 5.285969 5.277363 5.962456 5.276093 3.788929 4.952694 3.844414 0.000000 6.350499 5.005490 3.937251 3.442215 7.397987 6.947317 4.711334 2.176020 1.095834 2.187705 3.430297 7.463942 7.443837 8.364207 7.808370 6.290911 7.440788 5.599073 2.540960 0.000000 7.514025 6.181383 3.426751 3.887413 8.181994 8.472737 5.349233 3.440538 2.197968 1.094596 2.182504 8.054949 8.005156 9.258660 9.324474 8.063794 8.959536 5.844092 4.372154 2.544463 0.000000 6.822948 5.689323 2.086415 3.322530 7.044524 8.078493 4.486092 3.868212 3.433628 2.186609 1.096878 6.768997 6.690084 8.141871 8.857944 7.995622 8.547849 4.496523 4.959858 4.355101 2.527021 0.000000 C8H11N3 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 0 138.1057 AuxInfo=1/0/N:5,6,9,10,8,11,7,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:22NN2N2C3CCC3C3C3C3C3HHHHHHHHHHH/rB:s1;;s3;s1;s1;s2s4;s4;s8;s9;s3s10;s5;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.2615830 0.5005468 0.4366082 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= 3916 NPrTT= 19965 LenC2= 3638 LenP2D= 12691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.77D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -474.855940663176 -474.876772666347 -0.020832003172 -474.959298535027 -0.082525868679 -474.745168208859 0.214130326167 -475.000066056506 -0.254897847647 -475.016256495161 -0.016190438655 -475.017124165539 -0.000867670377 -475.017242920894 -0.000118755355 -475.017245721319 -0.000002800425 -475.017246583056 -0.000000861737 -475.017238241809 0.000008341246 -475.017238245791 -0.000000003981 -475.017238279835 -0.000000034045 -475.017238346512 -0.000000066677 -475.017238351091 -0.000000004579 -475.017238351512 -0.000000000420 -475.017238351550 -0.000000000039 -475.017238351552 -0.000000000001 -475.017238352 18 4.726878301105e+02 -2.218977703591e+03 7.142821815816e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779953. IVT= 72670 IEndB= 72670 NGot= 402653184 MDV= 364049484 LenX= 364049484 LenY= 364031619 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= 8778 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39713853. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.33D-15 1.45D-09 XBig12= 7.63D+02 2.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.33D-15 1.45D-09 XBig12= 2.47D+02 3.16D+00. 66 vectors produced by pass 2 Test12= 5.33D-15 1.45D-09 XBig12= 9.12D-01 1.26D-01. 66 vectors produced by pass 3 Test12= 5.33D-15 1.45D-09 XBig12= 2.12D-04 1.58D-03. 38 vectors produced by pass 4 Test12= 5.33D-15 1.45D-09 XBig12= 1.55D-08 1.92D-05. 4 vectors produced by pass 5 Test12= 5.33D-15 1.45D-09 XBig12= 1.87D-12 1.48D-07. 1 vectors produced by pass 6 Test12= 5.33D-15 1.45D-09 XBig12= 5.08D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.81D-15 Solved reduced A of dimension 307 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.271 -1.311 103.498 0.113 -0.380 53.584 436.497 -22.830 207.935 4.172 -2.122 80.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575S 2018-04-19T18:05:45.000+02:00 -14.05415 -14.03029 -13.98340 -9.93667 -9.93483 -9.93065 -9.92416 -9.91367 -9.91224 -9.90311 -9.89989 -0.93363 -0.85064 -0.77357 -0.71715 -0.68886 -0.67206 -0.62063 -0.56471 -0.55078 -0.50429 -0.47165 -0.45375 -0.43320 -0.42733 -0.41283 -0.39814 -0.37274 -0.36985 -0.36720 -0.35081 -0.35056 -0.33896 -0.31327 -0.31079 -0.24828 -0.23616 -0.22240 -0.19139 -0.16950 -0.06472 -0.04451 0.01357 0.06940 0.08294 0.09846 0.10771 0.11602 0.11739 0.13438 0.13711 0.13941 0.14635 0.15522 0.16700 0.17186 0.19017 0.20138 0.20893 0.21254 0.22274 0.23348 0.25124 0.27780 0.28204 0.28425 0.29590 0.30286 0.32185 0.32618 0.33032 0.33943 0.34708 0.35836 0.37515 0.37810 0.38359 0.39689 0.40190 0.41862 0.42855 0.44539 0.46636 0.48151 0.50041 0.54909 0.55344 0.58977 0.59354 0.61234 0.61832 0.62457 0.63295 0.66943 0.68922 0.70498 0.71900 0.76949 0.86070 0.86964 0.88236 0.89963 0.92146 0.94031 0.96626 1.00110 1.02793 1.04098 1.05758 1.07757 1.10287 1.11549 1.12838 1.18579 1.22277 1.24734 1.28854 1.32907 1.41263 1.48804 1.53467 22.32027 22.48735 22.50502 22.54244 22.55174 22.63251 22.68920 22.74702 31.40551 31.53043 31.56090 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 N N N C C C C C C C C H H H H H H H H H H H -0.070343 0.000760 -0.062162 0.130363 -0.644921 -0.594343 -0.345370 -0.299669 -0.188924 -0.185704 -0.365328 0.243263 0.250543 0.231590 0.220860 0.259572 0.223365 0.240938 0.264287 0.231779 0.225782 0.233664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N C C C C C C C C -0.070343 0.000760 -0.062162 0.130363 0.080474 0.109454 -0.104432 -0.035382 0.042854 0.040078 -0.131664 0.00000 -1.14500458e+00 3.76588836e-01 6.73759907e-02 2.16270990e+02 -1.31076334e+00 1.03498452e+02 1.12965449e-01 -3.80363721e-01 5.35838319e+01 -9.1988 -6.7133 0.0008 0.0010 0.0011 6.0218 51.0195 68.7804 96.0251 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 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 50.9389 68.7595 96.0229 100.9627 173.3740 191.9658 247.5474 290.9385 325.6737 350.5756 409.4533 446.6825 519.5404 531.9784 614.3001 646.3475 745.1345 784.4962 815.7764 875.8563 889.5075 899.4594 955.0774 955.6489 1000.8880 1031.7415 1033.5128 1047.5815 1085.3759 1087.5843 1123.0371 1157.0881 1240.0175 1265.7056 1270.9546 1290.3540 1323.8986 1371.9207 1411.2948 1417.2603 1431.8837 1455.5307 1459.6220 1469.5692 1483.8610 1493.5238 1551.3773 1558.9683 1581.9188 2939.5186 2949.5589 3017.6807 3035.1754 3073.9904 3107.8510 3120.5217 3123.6533 3134.1466 3160.3518 3171.9713 2.5804 2.3796 2.4402 3.5740 1.1980 1.6896 3.7756 2.9876 3.4460 3.5028 3.6110 3.0154 2.8514 4.5114 6.8926 5.5743 1.8442 1.9529 4.8955 3.8480 1.4284 1.4080 1.4554 6.3544 1.3283 1.8684 1.8549 2.1199 1.5970 1.2745 1.3376 1.0793 1.7801 3.6482 2.5255 1.6458 5.3085 2.3358 1.8950 1.1467 1.2720 1.8907 1.0858 1.0836 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