Gaussian 09 GINC-KIMIK2033 CBGUSER 000117745 EM64L-G09RevD.01 3-Oct-2017 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 132.07639999999998 0 1 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19191.inp" -scrdir="/scratch/" chk=000117745.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 000117745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 4 4 6 8 9 10 6 7 11 12 13 14 8 15 16 10 17 18 19 20 1.2342 1.2248 1.4932 1.3699 1.4699 1.4218 1.544 1.5396 1.1042 1.1042 1.1098 1.1098 1.5083 1.1123 1.1123 1.3767 1.1071 1.1019 1.1071 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 1 1 2 6 6 6 7 7 11 3 3 3 5 5 13 5 5 5 8 8 15 3 3 7 3 3 3 17 17 18 4 4 8 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 2 10 10 7 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 10 10 17 18 19 18 19 19 8 20 20 113.5105 121.0313 125.4582 123.0128 118.9957 117.9915 106.1584 111.21 111.2104 110.9971 110.9985 106.3466 104.6075 110.0897 110.0866 112.0709 112.0694 107.9066 106.4018 112.9584 112.9602 110.5473 110.5502 103.5038 109.3219 124.7731 125.905 110.7763 111.1678 110.7757 108.0221 107.9494 108.0232 123.1551 114.6694 122.1755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 1 1 2 2 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 15 15 16 16 3 3 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 5 13 14 5 13 14 7 10 7 10 17 18 19 17 18 19 8 20 8 20 3 13 14 3 13 14 3 13 14 8 15 16 8 15 16 8 15 16 3 10 3 10 3 10 4 20 4 20 -0.0185 -120.6012 120.5608 179.9806 59.3979 -59.4401 0.0048 -179.9934 -179.9943 0.0075 120.1012 -0.0151 -120.1323 -59.8999 179.9839 59.8667 -0.0008 179.9979 179.999 -0.0023 0.024 119.2795 -119.2271 -120.8135 -1.558 119.9354 120.8635 -119.881 1.6125 -0.0219 -121.4908 121.4518 120.9529 -0.516 -117.5734 -120.998 117.5331 0.4756 0.0112 -179.9906 123.0061 -56.9957 -122.9876 57.0106 -179.9978 0.0035 0.0043 -179.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3109 LenP2D= 11227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.29D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00263 0.00766 0.00817 0.00993 0.01403 0.01476 0.01950 0.02397 0.03045 0.03312 0.04692 0.05083 0.05325 0.05685 0.07229 0.07252 0.07414 0.07574 0.08367 0.08602 0.09623 0.10298 0.11236 0.13790 0.16000 0.16008 0.16100 0.21958 0.22522 0.23124 0.24299 0.24962 0.25692 0.27625 0.28092 0.29933 0.32112 0.32308 0.32361 0.32615 0.32625 0.32895 0.32909 0.33217 0.33225 0.33474 0.33854 0.34867 0.35959 0.41821 0.48568 0.57422 0.61252 0.89867 RFO step: Lambda=-1.00379098D-07. 1 2 3 0.00188198 0.00000268 0.00000000 0.00000214 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.47455 2.46687 2.80203 2.59481 2.76773 2.69053 2.93922 2.95028 2.08263 2.08262 2.09290 2.09299 2.86917 2.08273 2.08288 2.62810 2.09251 2.08098 2.09248 2.05853 1.99448 2.12439 2.16431 2.14097 2.10251 2.03970 1.85438 1.93249 1.93323 1.93502 1.93538 1.87432 1.82369 1.91883 1.91868 1.96172 1.96236 1.87848 1.83945 1.97684 1.97634 1.92041 1.92024 1.83174 1.91275 2.13481 2.23563 1.93928 1.91057 1.93948 1.89267 1.88801 1.89260 2.15509 1.97073 2.15736 -0.00650 -2.11529 2.10297 3.13963 1.03084 -1.03408 0.00179 -3.13923 3.13873 -0.00229 2.08626 -0.00370 -2.09370 -1.05034 -3.14030 1.05288 -0.00068 3.14087 3.14072 -0.00092 0.00828 2.08831 -2.07190 -2.09417 -0.01415 2.10883 2.11160 -2.09156 0.03142 -0.00743 -2.10771 2.09236 2.09339 -0.00688 -2.09001 -2.10936 2.07355 -0.00957 0.00374 -3.13847 2.14072 -1.00149 -2.13256 1.00842 -3.14144 0.00020 0.00084 -3.14070 -0.00007 0.00006 0.00004 -0.00002 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00007 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00009 0.00010 -0.00011 -0.00011 0.00006 0.00005 0.00007 0.00005 0.00004 0.00006 0.00007 0.00006 0.00008 -0.00005 -0.00009 -0.00002 -0.00004 -0.00008 -0.00001 -0.00007 -0.00011 -0.00004 0.00003 0.00003 0.00006 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00008 0.00015 -0.00009 0.00003 0.00006 -0.00001 -0.00009 0.00003 0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00003 0.00008 -0.00001 0.00003 -0.00003 0.00004 -0.00010 -0.00010 0.00019 0.00012 -0.00012 0.00000 -0.00003 -0.00017 0.00003 -0.00011 0.00019 0.00008 0.00002 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00003 0.00009 0.00001 -0.00016 0.00001 0.00005 -0.00007 0.00002 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00009 0.00033 -0.00041 -0.00301 -0.00301 -0.00297 -0.00173 -0.00172 -0.00169 0.00070 0.00086 -0.00062 -0.00046 -0.00115 -0.00116 -0.00112 0.00026 0.00025 0.00029 -0.00031 -0.00028 -0.00019 -0.00017 0.00396 0.00394 0.00395 0.00420 0.00418 0.00419 0.00419 0.00417 0.00418 -0.00364 -0.00368 -0.00378 -0.00392 -0.00396 -0.00406 -0.00377 -0.00381 -0.00391 0.00194 0.00176 0.00199 0.00181 0.00191 0.00174 -0.00010 -0.00013 0.00009 0.00006 -0.00015 0.00008 0.00016 -0.00010 0.00004 -0.00005 -0.00002 -0.00009 0.00003 0.00002 -0.00006 0.00001 -0.00001 -0.00002 0.00004 0.00009 -0.00001 0.00003 -0.00003 0.00004 -0.00010 -0.00011 0.00020 0.00016 -0.00015 -0.00001 -0.00004 -0.00015 0.00005 -0.00010 0.00020 0.00004 0.00002 -0.00004 -0.00003 0.00001 0.00004 0.00000 0.00002 0.00004 0.00010 0.00004 -0.00014 -0.00006 0.00006 -0.00002 -0.00004 0.00005 -0.00006 -0.00002 0.00002 0.00001 0.00001 0.00008 0.00041 -0.00049 -0.00306 -0.00306 -0.00302 -0.00176 -0.00176 -0.00172 0.00071 0.00087 -0.00062 -0.00046 -0.00117 -0.00118 -0.00114 0.00026 0.00025 0.00029 -0.00022 -0.00018 -0.00031 -0.00027 0.00402 0.00399 0.00402 0.00425 0.00422 0.00426 0.00427 0.00424 0.00427 -0.00369 -0.00377 -0.00380 -0.00396 -0.00404 -0.00406 -0.00384 -0.00392 -0.00394 0.00196 0.00179 0.00205 0.00187 0.00191 0.00173 -0.00010 -0.00014 0.00010 0.00006 2.47439 2.46695 2.80219 2.59470 2.76777 2.69048 2.93920 2.95019 2.08266 2.08263 2.09285 2.09300 2.86916 2.08271 2.08292 2.62819 2.09250 2.08100 2.09246 2.05857 1.99437 2.12429 2.16451 2.14113 2.10236 2.03969 1.85434 1.93234 1.93328 1.93491 1.93558 1.87436 1.82371 1.91879 1.91865 1.96172 1.96240 1.87848 1.83946 1.97688 1.97644 1.92045 1.92010 1.83168 1.91280 2.13478 2.23560 1.93932 1.91050 1.93946 1.89269 1.88802 1.89261 2.15516 1.97115 2.15688 -0.00956 -2.11835 2.09996 3.13787 1.02908 -1.03580 0.00250 -3.13836 3.13810 -0.00275 2.08509 -0.00488 -2.09484 -1.05008 -3.14005 1.05317 -0.00090 3.14068 3.14041 -0.00119 0.01231 2.09230 -2.06787 -2.08992 -0.00993 2.11309 2.11586 -2.08733 0.03569 -0.01112 -2.11148 2.08856 2.08943 -0.01092 -2.09407 -2.11320 2.06963 -0.01352 0.00570 -3.13668 2.14277 -0.99962 -2.13065 1.01015 -3.14154 0.00006 0.00094 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.007240 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.255350e-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 1 2 3 3 3 4 5 5 5 5 6 6 7 7 7 8 9 9 9 10 4 4 6 8 9 10 6 7 11 12 13 14 8 15 16 10 17 18 19 20 1.3095 1.3054 1.4828 1.3731 1.4646 1.4238 1.5554 1.5612 1.1021 1.1021 1.1075 1.1076 1.5183 1.1021 1.1022 1.3907 1.1073 1.1012 1.1073 1.0893 -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 = 0.0|-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 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 6 6 8 1 1 2 6 6 6 7 7 11 3 3 3 5 5 13 5 5 5 8 8 15 3 3 7 3 3 3 17 17 18 4 4 8 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 2 10 10 7 11 12 11 12 12 5 13 14 13 14 14 8 15 16 15 16 16 7 10 10 17 18 19 18 19 19 8 20 20 114.2751 121.7187 124.0056 122.6688 120.4651 116.8661 106.2479 110.7235 110.766 110.8682 110.8891 107.3905 104.49 109.9407 109.9321 112.398 112.4349 107.6291 105.3925 113.2643 113.2358 110.0315 110.0218 104.9512 109.5922 122.3154 128.0924 111.1125 109.4675 111.1238 108.4421 108.1751 108.4381 123.4775 112.9148 123.6077 -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|-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 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 1 1 2 2 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 15 15 16 16 3 3 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 5 13 14 5 13 14 7 10 7 10 17 18 19 17 18 19 8 20 8 20 3 13 14 3 13 14 3 13 14 8 15 16 8 15 16 8 15 16 3 10 3 10 3 10 4 20 4 -0.3725 -121.1974 120.4915 179.8874 59.0625 -59.2486 0.1026 -179.8645 179.8359 -0.1312 119.5341 -0.2119 -119.96 -60.18 -179.9261 60.3259 -0.039 179.9583 179.9501 -0.0525 0.4747 119.6512 -118.7109 -119.9874 -0.8108 120.8271 120.9857 -119.8378 1.8001 -0.4257 -120.7628 119.8831 119.9427 -0.3944 -119.7485 -120.8572 118.8057 -0.5484 0.2141 -179.8212 122.6545 -57.3809 -122.1866 57.7781 -179.9913 0.0117 0.0481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.161126 0.000000 4.143851 4.704358 0.000000 1.234181 1.224795 3.738926 0.000000 4.218168 5.722065 2.403426 4.515972 0.000000 4.931880 5.936756 1.493202 4.843205 1.543998 0.000000 2.680698 4.261028 2.349282 3.039011 1.539603 2.465237 0.000000 2.773947 3.542770 1.369905 2.461262 2.440692 2.395474 1.508349 0.000000 5.139246 5.124564 1.469930 4.430307 3.814977 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 1.13255 0.85902 0.97398 0.91295 1.36442 0.91716 1.08373 0.44320 0.16685 0.38812 1.13257 0.85899 0.97679 0.91337 1.10870 1.18071 1.06803 0.28956 0.32742 0.37466 1.15916 0.83111 0.81875 0.70586 0.94886 0.94743 1.18271 0.07838 0.08234 0.42302 1.15948 0.83063 0.90415 0.52880 1.02420 0.97542 0.99358 0.15521 0.01952 0.29583 1.17425 0.81424 0.72251 0.62898 0.85440 0.88440 0.93897 0.06711 0.13566 0.24713 1.17437 0.81423 0.73681 0.62691 0.86308 0.80191 0.95340 0.11055 0.08110 0.22420 1.17424 0.81420 0.72739 0.64296 0.89017 0.85019 0.94694 0.09861 0.09097 0.28383 1.17448 0.81410 0.77708 0.24807 0.86841 0.92767 0.75154 -0.08566 -0.08430 0.16562 1.17423 0.81444 0.73307 0.71397 0.95093 0.78387 0.96007 0.21231 0.08810 0.22025 1.17414 0.81432 0.73934 0.48268 0.79868 0.93086 0.93873 0.03916 0.16132 0.29298 0.51450 0.24463 0.51449 0.24466 0.51450 0.25295 0.51450 0.25294 0.50285 0.22625 0.50287 0.22621 0.50866 0.24234 0.51078 0.25111 0.50866 0.24235 0.51049 0.22287 8.3765 0.2833 -0.2551 8.3851 -70.6542 -55.2680 -58.4222 2.6760 0.7728 0.0713 -9.2061 6.1801 3.0259 2.6760 0.7728 0.0713 65.6910 -1.9090 -5.3796 13.8112 -6.8926 -4.9730 -6.2021 -4.9374 -1.7378 1.1007 -1551.0743 -588.5461 -84.8931 98.9336 33.5109 65.1290 -14.5948 21.8207 -13.4073 -353.9075 -239.0968 -109.0956 -7.9128 9.9632 15.0876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.294391 0.000000 4.227658 4.746329 0.000000 1.309473 1.305413 3.739253 0.000000 4.354474 5.866680 2.402471 4.591790 0.000000 5.046389 6.013953 1.482770 4.873598 1.555366 0.000000 2.793890 4.412328 2.364069 3.112788 1.561221 2.493072 0.000000 2.854999 3.624424 1.373112 2.479052 2.449691 2.399609 1.518297 0.000000 5.169716 5.061559 1.464621 4.359178 3.814725 2.574346 3.780330 2.506003 0.000000 2.373260 2.326165 2.421006 1.423766 3.813996 3.717214 2.616241 1.390732 2.935951 0.000000 4.845083 6.471571 3.157240 5.196526 1.102080 2.201561 2.208576 3.203534 4.503567 4.512338 0.000000 4.848681 6.479316 3.164662 5.203064 1.102073 2.202096 2.208836 3.210196 4.511448 4.520194 1.776281 0.000000 5.770978 6.664727 2.131979 5.565857 2.226770 1.107517 3.262209 3.143462 2.867405 4.381317 2.367408 2.961141 0.000000 5.763461 6.658875 2.131905 5.559523 2.227266 1.107564 3.255840 3.139019 2.868551 4.376463 2.966414 2.369022 1.787814 0.000000 2.543860 4.366031 3.121385 3.102742 2.238605 3.273362 1.102134 2.160163 4.464257 2.937984 2.389190 2.966426 3.793689 4.177823 0.000000 2.551078 4.371330 3.118389 3.107952 2.238314 3.267039 1.102212 2.160099 4.460176 2.940123 2.971011 2.389096 4.177862 3.777015 1.748254 0.000000 5.224535 4.839284 2.130629 4.298648 4.424271 3.305767 4.205055 2.849156 1.107309 2.950973 5.264214 4.960806 3.812746 3.366038 4.982895 4.653874 0.000000 6.170403 6.162561 2.105422 5.431654 4.103647 2.620700 4.449774 3.390437 1.101206 4.008689 4.707814 4.714672 2.648780 2.653568 5.170986 5.165775 1.791724 0.000000 5.226329 4.839179 2.130759 4.299486 4.424434 3.308422 4.207394 2.850236 1.107295 2.951348 4.951180 5.271028 3.370322 3.816486 4.661069 4.982596 1.793638 1.791667 0.000000 3.294679 2.443155 2.739443 2.102737 4.620783 4.196158 3.606403 2.190398 2.668329 1.089327 5.331945 5.341076 4.760194 4.756628 3.963538 3.964599 2.482591 3.764597 2.481614 0.000000 2.4213688 0.8648347 0.6476259 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= 118 118 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3103 LenP2D= 11192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.595931292125 -493.695350478821 -0.099419186696 -493.836716099222 -0.141365620401 -493.846421440036 -0.009705340814 -493.858244293593 -0.011822853557 -493.862214458211 -0.003970164618 -493.863694061336 -0.001479603125 -493.863815168607 -0.000121107271 -493.863824104573 -0.000008935966 -493.864013187250 -0.000189082677 -493.864013366191 -0.000000178941 -493.864013323935 0.000000042256 -493.864013411322 -0.000000087386 -493.864013456398 -0.000000045076 -493.864013457453 -0.000000001055 -493.864013457506 -0.000000000053 -493.864013457540 -0.000000000034 -493.864013457540 0.000000000000 -493.864013458 18 4.921585822488e+02 -2.239060907695e+03 7.104775173134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403599. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.29556028e+00 1.11470945e-01 -1.00344797e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013011957 -0.094627646 -0.004054840 -0.074019100 0.069930775 0.005682570 0.011489735 0.000060331 -0.000309793 0.068460886 0.018917286 -0.001302159 0.006452492 -0.007832684 -0.000592302 0.002904457 0.005356869 0.000129124 -0.013033884 -0.013033412 -0.000192399 0.001929978 -0.005877016 -0.000360653 -0.005642272 -0.000541274 0.000144529 0.012446332 0.018049785 0.000491340 0.000232059 0.001527444 -0.000118146 0.000237104 0.001484251 0.000261862 -0.000649229 0.001222989 -0.001434429 -0.000541223 0.001113393 0.001589707 0.003124307 0.003463882 -0.004253666 0.003408169 0.003058000 0.004313412 -0.000270127 0.000324067 -0.000248787 -0.000430325 -0.003400330 -0.000145912 -0.000242946 0.000308510 0.000300285 -0.002844456 0.000494781 0.000100257 0.094627646 0.020762424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -493.878761586642 -493.879023290853 -0.000261704211 -493.878947650363 0.000075640490 -493.879030472559 -0.000082822197 -493.879039467601 -0.000008995042 -493.879040194746 -0.000000727145 -493.879238507482 -0.000198312736 -493.879238506745 0.000000000737 -493.879238628213 -0.000000121468 -493.879238771768 -0.000000143554 -493.879238788732 -0.000000016964 -493.879238791203 -0.000000002471 -493.879238791236 -0.000000000033 -493.879238791247 -0.000000000011 -493.879238791241 0.000000000007 -493.879238791 15 4.916417176530e+02 -2.224718163014e+03 7.036925883752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27403012. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.752601 -18.752541 -14.171024 -14.062024 -9.979835 -9.962528 -9.956088 -9.932240 -9.924202 -9.919689 -1.058847 -0.913932 -0.901011 -0.752671 -0.743412 -0.683113 -0.657098 -0.577705 -0.561613 -0.503132 -0.468675 -0.466460 -0.447715 -0.428998 -0.426020 -0.414484 -0.396603 -0.382750 -0.382557 -0.367554 -0.340764 -0.337228 -0.336707 -0.277287 -0.223106 -0.216952 -0.196724 -0.194666 -0.091510 -0.000200 0.041502 0.054238 0.070237 0.092246 0.096026 0.096282 0.102873 0.115212 0.124171 0.140212 0.141695 0.160846 0.179970 0.190190 0.191963 0.209231 0.214518 0.227632 0.255234 0.261236 0.273733 0.279308 0.288768 0.299226 0.305707 0.309685 0.323823 0.358621 0.363630 0.387891 0.399575 0.411097 0.426583 0.436413 0.442295 0.478830 0.500286 0.545029 0.546765 0.570995 0.586505 0.629340 0.639530 0.695746 0.707015 0.751513 0.760383 0.802099 0.843339 0.857390 0.862907 0.892814 0.938921 0.946939 0.966260 0.996205 1.000972 1.052727 1.056752 1.078342 1.108427 1.121658 1.188772 1.232369 1.278875 1.369396 1.417939 1.500278 1.588395 1.762333 22.346162 22.496335 22.530661 22.591430 22.648756 22.663166 31.344908 31.501988 41.494541 41.586449 29.117569 29.117574 22.048017 22.046230 15.957272 15.958805 15.957608 15.954369 15.957646 15.956408 2.461661 1.828357 2.790563 1.734466 1.529126 1.835379 1.527573 1.540244 1.753586 1.523947 1.842503 0.937722 1.534155 1.880342 1.642208 0.992062 1.973073 1.569828 1.049515 1.501960 1.395007 1.159000 1.378587 1.304856 2.436693 2.375808 1.696914 2.554229 2.478944 1.849177 1.425144 1.192630 1.346137 1.271411 1.462192 1.088820 2.029319 1.533064 1.773427 1.473958 1.024809 1.510843 1.619915 1.319801 1.779157 1.568736 2.412157 1.234771 1.429094 1.446627 1.543336 1.650519 2.078285 2.454694 1.268497 2.071344 1.792609 2.609941 1.053681 1.059221 2.334295 2.561573 2.028274 1.418537 2.210697 2.526671 2.762292 2.000289 2.550933 2.429778 2.566533 2.314338 2.263133 2.201523 2.658452 2.385953 2.402864 2.313942 3.063449 2.789710 2.602406 2.930231 2.953105 2.956655 2.974848 2.751898 2.470660 2.645868 2.515877 2.817992 2.640733 2.608383 2.737438 2.771117 3.072045 3.269379 3.348477 3.753746 4.916752 5.331726 57.406830 57.400307 57.403263 57.399873 57.391198 57.380420 80.068128 80.071972 105.852031 105.839360 4.916417176530D+02 PT583.400S Tue Oct 3 16:00:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.241990 -0.230799 -0.177621 0.113178 -0.467631 -0.386554 -0.519492 0.442970 -0.651243 -0.372203 0.240869 0.240852 0.232549 0.232556 0.270900 0.270913 0.248996 0.238108 0.248996 0.266645 0.00000 -9.96253 -9.95609 -9.93224 -9.92420 -9.91969 -1.05885 -0.91393 -0.90101 -0.75267 -0.74341 -0.68311 -0.65710 -0.57771 -0.56161 -0.50313 -0.46867 -0.46646 -0.44772 -0.42900 -0.42602 -0.41448 -0.39660 -0.38275 -0.38256 -0.36755 -0.34076 -0.33723 -0.33671 -0.27729 -0.22311 -0.21695 -0.19672 -0.19467 -0.09151 -0.00020 0.04150 0.05424 0.07024 0.09225 0.09603 0.09628 0.10287 0.11521 0.12417 0.14021 0.14170 0.16085 0.17997 0.19019 0.19196 0.20923 0.21452 0.22763 0.25523 0.26124 0.27373 0.27931 0.28877 0.29923 0.30571 0.30969 0.32382 0.35862 0.36363 0.38789 0.39957 0.41110 0.42658 0.43641 0.44229 0.47883 0.50029 0.54503 0.54676 0.57100 0.58650 0.62934 0.63953 0.69575 0.70702 0.75151 0.76038 0.80210 0.84334 0.85739 0.86291 0.89281 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 1.13273 0.85891 0.98367 0.93539 1.34436 0.86901 1.08403 0.45986 0.19289 0.40789 1.13275 0.85888 0.98606 0.93865 1.10938 1.11192 1.06690 0.33041 0.32838 0.39767 1.15916 0.83110 0.82091 0.69950 0.95255 0.95268 1.17452 0.08218 0.07772 0.42007 1.15966 0.83056 0.89630 0.61898 0.99747 0.94602 0.97095 0.15077 0.02292 0.31499 1.17427 0.81425 0.72285 0.63609 0.84578 0.88003 0.94122 0.07208 0.13451 0.24131 1.17436 0.81423 0.73702 0.62815 0.86030 0.80587 0.95539 0.10722 0.08433 0.22555 1.17425 0.81420 0.72881 0.64322 0.88485 0.84477 0.95374 0.10561 0.09057 0.27870 1.17451 0.81411 0.77746 0.26742 0.86011 0.92505 0.74702 -0.08147 -0.09082 0.16808 1.17423 0.81443 0.73344 0.71575 0.95455 0.78198 0.96099 0.21434 0.08271 0.22038 1.17419 0.81432 0.74222 0.49045 0.79040 0.93421 0.92556 0.01450 0.15073 0.28626 0.51486 0.24325 0.51480 0.24353 0.51511 0.24870 0.51510 0.24865 0.50646 0.21843 0.50649 0.21897 0.50817 0.24041 0.51161 0.25091 0.50817 0.24031 0.50954 0.21713 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.268737 -0.261016 -0.170392 0.091381 -0.462388 -0.392417 -0.518713 0.438527 -0.652800 -0.322831 0.241894 0.241669 0.236188 0.236243 0.275111 0.274534 0.251418 0.237478 0.251520 0.273329 0.00000 3.57539466e+00 3.34890259e-02 -1.14379055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.0877 0.0851 -0.2907 9.0928 -72.1270 -55.3972 -58.5449 3.0932 0.8513 0.0485 -10.1040 6.6258 3.4782 3.0932 0.8513 0.0485 73.7916 -5.1721 -5.6699 15.7486 -9.7726 -5.3415 -4.7914 -5.5357 -1.9131 1.2489 -1585.4795 -607.8927 -84.9707 117.3728 35.3713 83.6198 -15.8983 23.1429 -14.4693 -366.0047 -243.9003 -111.6642 -8.7208 10.6992 20.3095 0 -493.8792388 4.555E-9 3.469E-5 -7.512054,4.9261152,2.5859387,2.2997057,0.6329434,0.0360519 C01 [X(C6H10N2O2)] 3.5753947 0.033489 -0.1143791 @ 0.000058438 0.000062590 -0.000005557 -0.000018847 0.000066408 0.000004677 -0.000077724 0.000052905 0.000057714 -0.000085196 -0.000149613 -0.000000029 -0.000031464 -0.000007244 -0.000032150 0.000035637 -0.000031989 -0.000002255 0.000020214 -0.000040950 0.000035682 0.000051254 -0.000015479 -0.000023300 0.000004665 0.000004989 -0.000003067 -0.000008325 0.000020668 0.000008209 -0.000007530 0.000023772 0.000028460 0.000016384 -0.000015526 0.000008138 0.000004788 -0.000000514 -0.000023642 -0.000012973 0.000004069 -0.000012350 -0.000006339 -0.000004323 -0.000021939 0.000004891 0.000027159 -0.000022716 0.000004595 0.000002361 0.000003683 0.000011258 -0.000005496 0.000006103 -0.000000629 -0.000004463 -0.000004440 0.000036903 0.000010675 -0.000001222 132.07639999999998 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000117745 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31697.inp" -scrdir="/scratch/" chk=000117745-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 000117745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000258 0.000065 0.013318 0.004964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.482706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.5046153692 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.294391 0.000000 4.227658 4.746329 0.000000 1.309473 1.305413 3.739252 0.000000 4.354474 5.866680 2.402472 4.591790 0.000000 5.046390 6.013953 1.482770 4.873598 1.555367 0.000000 2.793891 4.412328 2.364069 3.112788 1.561221 2.493071 0.000000 2.854998 3.624424 1.373112 2.479052 2.449691 2.399610 1.518297 0.000000 5.169716 5.061560 1.464621 4.359178 3.814725 2.574346 3.780330 2.506003 0.000000 2.373260 2.326166 2.421005 1.423766 3.813996 3.717213 2.616240 1.390731 2.935951 0.000000 4.845083 6.471571 3.157240 5.196525 1.102079 2.201561 2.208576 3.203534 4.503568 4.512338 0.000000 4.848681 6.479315 3.164662 5.203063 1.102073 2.202096 2.208835 3.210196 4.511448 4.520193 1.776280 0.000000 5.770978 6.664727 2.131979 5.565856 2.226770 1.107516 3.262208 3.143462 2.867405 4.381316 2.367408 2.961140 0.000000 5.763460 6.658875 2.131905 5.559522 2.227266 1.107563 3.255839 3.139018 2.868551 4.376462 2.966414 2.369021 1.787814 0.000000 2.543860 4.366031 3.121385 3.102742 2.238605 3.273363 1.102134 2.160163 4.464258 2.937984 2.389190 2.966425 3.793689 4.177823 0.000000 2.551079 4.371330 3.118389 3.107953 2.238314 3.267039 1.102213 2.160099 4.460177 2.940122 2.971011 2.389096 4.177862 3.777014 1.748255 0.000000 5.224535 4.839285 2.130629 4.298648 4.424272 3.305767 4.205054 2.849156 1.107308 2.950973 5.264214 4.960805 3.812746 3.366038 4.982895 4.653874 0.000000 6.170404 6.162562 2.105423 5.431654 4.103648 2.620700 4.449774 3.390438 1.101206 4.008689 4.707815 4.714672 2.648780 2.653568 5.170987 5.165776 1.791724 0.000000 5.226329 4.839180 2.130759 4.299486 4.424434 3.308422 4.207394 2.850237 1.107294 2.951348 4.951180 5.271028 3.370322 3.816486 4.661070 4.982596 1.793638 1.791668 0.000000 3.294678 2.443155 2.739442 2.102735 4.620783 4.196158 3.606402 2.190398 2.668329 1.089327 5.331944 5.341075 4.760194 4.756627 3.963538 3.964598 2.482591 3.764597 2.481615 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:9,5,7,6,10,8,3,4,1,2/E:(9,10)/CRV:5.3,6.3,9.1,10.1/rA:20O1O1NNCCCC3CC3HHHHHHHHHH/rB:;;s1s2;;s3s5;s5;s3s7;s3;s4s8;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.4213686 0.8648346 0.6476259 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= 3240 NPrTT= 16530 LenC2= 3103 LenP2D= 11192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.37D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.596263020754 -493.695894856513 -0.099631835760 -493.814231107993 -0.118336251480 -490.650768485944 3.163462622050 -493.446623652547 -2.795855166604 -493.847053239713 -0.400429587166 -493.874427001591 -0.027373761878 -493.877845974302 -0.003418972712 -493.879326627563 -0.001480653260 -493.879392359850 -0.000065732287 -493.879394791636 -0.000002431786 -493.879238510137 0.000156281498 -493.879238654090 -0.000000143953 -493.879238579263 0.000000074828 -493.879238739452 -0.000000160189 -493.879238762689 -0.000000023237 -493.879238767869 -0.000000005180 -493.879238768098 -0.000000000229 -493.879238768107 -0.000000000010 -493.879238768 19 4.916416133929e+02 -2.224718057947e+03 7.036925904171e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27403212. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27399202. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 5.33D+02 2.10D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 3.03D+02 5.09D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 9.60D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 4.37D-04 3.20D-03. 39 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 1.12D-07 5.39D-05. 4 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 1.85D-11 6.95D-07. 2 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 1.85D-15 5.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.437 -0.428 91.791 -0.015 -0.028 51.881 316.554 3.522 193.867 -0.033 -0.148 82.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT532.900S Tue Oct 3 16:02:52 2017 -18.75260 -18.75254 -14.17102 -14.06202 -9.97984 -9.96253 -9.95609 -9.93225 -9.92421 -9.91970 -1.05885 -0.91393 -0.90101 -0.75267 -0.74341 -0.68311 -0.65710 -0.57770 -0.56161 -0.50313 -0.46868 -0.46646 -0.44772 -0.42900 -0.42602 -0.41449 -0.39660 -0.38275 -0.38256 -0.36756 -0.34076 -0.33723 -0.33671 -0.27728 -0.22311 -0.21695 -0.19672 -0.19466 -0.09151 -0.00021 0.04151 0.05424 0.07025 0.09225 0.09603 0.09627 0.10287 0.11521 0.12417 0.14021 0.14169 0.16085 0.17995 0.19019 0.19196 0.20924 0.21452 0.22764 0.25522 0.26125 0.27372 0.27930 0.28877 0.29922 0.30565 0.30969 0.32382 0.35863 0.36367 0.38788 0.39958 0.41107 0.42659 0.43638 0.44230 0.47879 0.50029 0.54503 0.54676 0.57099 0.58652 0.62933 0.63952 0.69572 0.70701 0.75149 0.76037 0.80210 0.84333 0.85736 0.86292 0.89281 0.93893 0.94693 0.96627 0.99624 1.00099 1.05272 1.05675 1.07834 1.10845 1.12166 1.18877 1.23237 1.27890 1.36939 1.41795 1.50029 1.58839 1.76237 22.34616 22.49633 22.53066 22.59142 22.64875 22.66316 31.34491 31.50200 41.49454 41.58645 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 O O N N C C C C C C H H H H H H H H H H -0.268728 -0.261019 -0.170441 0.091414 -0.462396 -0.392306 -0.518777 0.438498 -0.652862 -0.322907 0.241903 0.241677 0.236182 0.236237 0.275148 0.274550 0.251429 0.237491 0.251538 0.273370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.268728 -0.261019 -0.170441 0.091414 0.021184 0.080113 0.030921 0.438498 0.087597 -0.049537 0.00000 -3.52848260e+00 5.89571510e-01 1.63277183e-03 1.39437465e+02 -4.28022652e-01 9.17909762e+01 -1.53241819e-02 -2.83936238e-02 5.18812692e+01 -116.9914 0.0003 0.0006 0.0009 7.6478 10.2624 13.8241 55.8837 109.5522 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 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 -116.9794 55.8825 109.5493 119.0753 165.9408 168.2495 241.3233 267.9189 371.8888 442.4186 522.6148 599.5435 668.5041 676.8697 710.2423 766.0750 780.3325 817.5769 902.6116 923.8526 943.6297 1001.1129 1059.7035 1070.5167 1109.4851 1111.5883 1172.4017 1206.9367 1230.6801 1238.1952 1240.1275 1254.0921 1296.0425 1310.7438 1320.7228 1375.5118 1419.6982 1445.6638 1467.2317 1470.3499 1483.8881 1495.2473 1504.6585 1620.6409 2964.6495 2974.0589 3017.8023 3033.2884 3038.7047 3046.1686 3080.7162 3103.1195 3109.0964 3207.6691 1.6417 3.7106 1.4016 3.3399 2.2329 5.0377 3.7099 4.4257 6.3059 4.3173 2.4814 4.8551 8.3075 4.5309 6.3628 1.2617 1.3928 4.6843 1.3514 4.6709 2.8560 2.8348 3.4975 1.6523 1.2918 1.9937 1.2030 1.1436 2.6024 1.1180 2.7713 1.8192 1.7595 1.7919 2.9893 2.1322 1.6838 1.1339 1.5120 1.0408 1.0845 1.1650 1.1839 5.9861 1.0385 1.0559 1.1070 1.0606 1.1012 1.0640 1.1032 1.1033 1.0978 1.0914 0.0132 0.0068 0.0099 0.0279 0.0362 0.0840 0.1273 0.1872 0.5138 0.4979 0.3993 1.0282 2.1874 1.2230 1.8911 0.4363 0.4997 1.8448 0.6487 2.3489 1.4984 1.6739 2.3141 1.1156 0.9369 1.4514 0.9743 0.9815 2.3223 1.0098 2.5111 1.6858 1.7413 1.8139 3.0722 2.3769 1.9995 1.3962 1.9178 1.3257 1.4069 1.5346 1.5792 9.2634 5.3779 5.5028 5.9400 5.7493 5.9910 5.8170 6.1691 6.2592 6.2521 6.6162 0.7914 0.2181 0.1892 0.0950 1.6878 3.5604 7.1356 3.2147 1.6575 0.6559 1.7197 1.3614 5.3845 0.2432 8.7582 14.3531 56.5052 4.4150 1.1614 6.9964 3.7803 21.3555 5.6451 0.0017 0.2841 23.8820 0.5286 0.2480 260.4019 0.3511 36.4665 171.6511 94.7939 17.3131 90.7004 27.0025 18.3910 24.9028 6.8988 14.2569 12.9309 11.9906 7.0955 470.1214 30.0013 95.3200 24.3299 35.8369 25.5441 5.4171 3.0294 25.7689 12.1554 3.9927 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.15 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.14 -0.26 0.36 0.13 0.25 0.36 0.22 -0.10 -0.33 -0.22 0.10 -0.33 -0.14 0.10 -0.22 0.15 -0.10 -0.22 0.07 0.01 -0.02 0.00 0.00 0.10 -0.07 -0.01 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