Gaussian 09 GINC-KIMIK2077 CBGUSER 000232620 EM64L-G09RevD.01 20-Dec-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3178.inp" -scrdir="/scratch/" chk=000232620.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 000232620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 5 11 17 5 6 7 13 14 8 15 9 16 10 18 10 19 20 21 22 23 1.3882 1.4533 1.2131 1.4865 1.4001 1.0225 1.5101 1.4008 1.403 1.1147 1.1198 1.3986 1.0882 1.3965 1.0933 1.3981 1.0888 1.3995 1.0892 1.0885 1.0958 1.0942 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 5 5 11 5 5 6 3 3 3 4 4 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 6 7 7 4 13 14 13 14 14 8 15 15 9 16 16 10 18 18 10 19 19 9 20 20 2 3 3 21 22 23 22 23 23 115.3717 117.5422 115.524 117.2611 120.5097 119.5419 119.9484 112.2689 107.1893 108.8623 111.7442 110.3444 106.1817 119.8864 120.3658 119.7476 119.9401 119.7858 120.2739 120.1612 119.8441 119.9947 120.1204 119.8687 120.0109 119.9433 120.054 120.0027 123.6438 108.0892 128.1661 110.3485 108.7676 102.3711 110.9067 112.0554 112.0369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 11 17 17 17 5 5 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 18 18 7 7 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 3 21 22 23 4 13 14 4 13 14 1 2 1 2 3 13 14 3 13 14 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -6.9366 169.6757 47.7133 -74.1566 167.1434 -82.2921 154.6344 40.1809 62.9405 -60.133 -174.5865 161.6154 -21.9719 16.9881 -166.5993 -101.9478 18.5254 136.4222 77.9669 -161.5599 -43.6631 -179.897 -0.0671 0.1886 -179.9814 179.9753 -0.1831 -0.1095 179.7321 -0.1382 179.8569 -179.9692 0.0258 -0.0205 -179.9629 -179.8613 0.1963 0.0084 179.984 -179.9867 -0.011 0.0711 -179.9045 -179.9865 0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4175 LenP2D= 14519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.97D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00322 0.00699 0.00915 0.01482 0.01617 0.01823 0.02069 0.02099 0.02104 0.02109 0.02111 0.02116 0.02123 0.02177 0.04935 0.06399 0.06462 0.10081 0.10159 0.10621 0.13907 0.15523 0.15884 0.15996 0.16000 0.16003 0.16046 0.16074 0.16348 0.16571 0.21730 0.21964 0.22003 0.22810 0.23387 0.24331 0.25108 0.26117 0.28646 0.31469 0.32011 0.32223 0.33614 0.34229 0.34242 0.34451 0.34628 0.34925 0.34972 0.35011 0.35586 0.39785 0.41576 0.41841 0.42416 0.44114 0.44908 0.45759 0.46191 0.49756 0.51150 0.86014 RFO step: Lambda=-2.32939005D-08. 1 2 3 0.00268800 0.00000314 0.00000000 0.00000220 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.66641 2.79040 2.37908 2.77619 2.60054 1.92884 2.88510 2.67631 2.68042 2.09403 2.09060 2.67256 2.07391 2.66790 2.07188 2.67063 2.07085 2.67493 2.07097 2.07063 2.08507 2.08487 2.07777 1.99892 2.13273 2.09273 2.05773 2.09941 2.10756 2.07596 1.97530 1.92296 1.84649 1.91310 1.93313 1.86915 2.10603 2.08716 2.08999 2.10342 2.08281 2.09695 2.09532 2.09248 2.09538 2.09811 2.09169 2.09338 2.08751 2.09791 2.09776 2.16780 1.90525 2.21013 1.92984 1.92998 1.82781 1.90271 1.93607 1.93695 -0.00525 3.14039 1.07148 -1.03763 -3.12523 -2.18653 1.94788 -0.06676 0.95640 -1.19237 3.07618 -3.13347 0.01230 0.00681 -3.13061 -2.33597 -0.18176 1.87696 0.83008 2.98429 -1.24018 -3.11164 0.02968 0.00593 -3.13593 3.11431 -0.02767 -0.00315 3.13805 -0.00461 -3.14137 3.13725 0.00049 -0.00095 -3.13939 3.14104 0.00260 0.00044 -3.13884 3.13719 -0.00209 0.00232 -3.14158 3.14076 -0.00315 -0.00003 0.00001 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 -0.00010 0.00011 0.00000 0.00025 -0.00005 -0.00004 -0.00016 0.00004 -0.00002 0.00005 0.00002 -0.00007 -0.00002 0.00006 -0.00002 0.00006 -0.00001 -0.00008 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00010 -0.00026 0.00037 0.00013 -0.00011 -0.00002 -0.00034 0.00010 -0.00006 0.00013 0.00033 -0.00016 0.00000 -0.00010 0.00010 0.00002 0.00007 -0.00008 0.00002 0.00008 -0.00010 -0.00001 -0.00010 0.00011 0.00000 -0.00007 0.00007 -0.00004 0.00011 -0.00007 -0.00002 -0.00004 -0.00003 0.00000 0.00011 -0.00002 0.00003 0.00020 -0.00217 -0.00212 -0.00206 -0.00264 -0.00265 -0.00247 -0.00103 -0.00104 -0.00086 0.00071 0.00089 -0.00088 -0.00070 0.00213 0.00211 0.00219 0.00213 0.00211 0.00219 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00021 0.00002 -0.00021 0.00003 0.00009 0.00002 0.00007 -0.00001 -0.00006 0.00022 0.00017 -0.00003 0.00006 -0.00008 0.00001 0.00002 -0.00007 0.00006 -0.00003 -0.00003 -0.00004 -0.00007 -0.00002 0.00007 0.00002 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00007 0.00004 -0.00005 0.00001 0.00006 -0.00003 0.00005 0.00001 -0.00009 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00006 0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00006 -0.00005 0.00001 0.00001 -0.00002 0.00005 -0.00006 0.00001 0.00006 -0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00012 0.00020 -0.00095 -0.00099 -0.00093 -0.00043 -0.00047 -0.00047 -0.00045 -0.00049 -0.00050 0.00011 0.00019 0.00013 0.00021 0.00044 0.00046 0.00040 0.00042 0.00044 0.00038 -0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00006 -0.00004 0.00004 0.00006 -0.00004 0.00003 -0.00006 0.00007 0.00012 -0.00001 0.00004 -0.00003 -0.00016 0.00007 -0.00006 -0.00004 0.00009 -0.00008 0.00005 -0.00012 0.00007 -0.00007 0.00023 0.00002 -0.00003 -0.00011 0.00001 0.00000 0.00005 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00007 -0.00005 -0.00025 0.00029 0.00016 -0.00015 -0.00001 -0.00027 0.00007 -0.00001 0.00014 0.00024 -0.00017 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 -0.00001 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00001 0.00005 -0.00006 0.00004 -0.00008 -0.00005 0.00002 0.00011 -0.00005 0.00015 0.00039 -0.00312 -0.00312 -0.00299 -0.00308 -0.00312 -0.00295 -0.00149 -0.00153 -0.00136 0.00082 0.00107 -0.00074 -0.00049 0.00257 0.00257 0.00259 0.00255 0.00255 0.00257 -0.00007 -0.00003 -0.00006 -0.00001 0.00000 -0.00015 -0.00002 -0.00017 0.00009 0.00005 0.00005 0.00001 0.00006 0.00006 0.00021 0.00021 -0.00006 -0.00010 -0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00002 2.66629 2.79047 2.37901 2.77641 2.60056 1.92881 2.88500 2.67632 2.68042 2.09409 2.09061 2.67254 2.07389 2.66792 2.07187 2.67064 2.07084 2.67491 2.07096 2.07063 2.08502 2.08486 2.07776 1.99899 2.13268 2.09249 2.05802 2.09958 2.10741 2.07595 1.97503 1.92303 1.84648 1.91325 1.93337 1.86898 2.10603 2.08711 2.09004 2.10343 2.08282 2.09693 2.09533 2.09254 2.09531 2.09810 2.09165 2.09343 2.08751 2.09786 2.09781 2.16781 1.90530 2.21007 1.92988 1.92990 1.82776 1.90273 1.93618 1.93691 -0.00510 3.14079 1.06836 -1.04074 -3.12822 -2.18961 1.94477 -0.06971 0.95492 -1.19389 3.07482 -3.13265 0.01337 0.00607 -3.13110 -2.33340 -0.17919 1.87955 0.83263 2.98683 -1.23761 -3.11172 0.02964 0.00588 -3.13595 3.11431 -0.02782 -0.00318 3.13788 -0.00452 -3.14132 3.13731 0.00050 -0.00089 -3.13933 3.14125 0.00281 0.00038 -3.13894 3.13718 -0.00214 0.00230 -3.14156 3.14074 -0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000010 0.007998 0.002688 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.724112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 11 12 11 5 11 17 5 6 7 13 14 8 15 9 16 10 18 10 19 20 21 22 23 1.411 1.4766 1.259 1.4691 1.3761 1.0207 1.5267 1.4162 1.4184 1.1081 1.1063 1.4143 1.0975 1.4118 1.0964 1.4132 1.0958 1.4155 1.0959 1.0957 1.1034 1.1033 1.0995 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 5 5 11 5 5 6 3 3 3 4 4 13 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 1 1 1 21 21 22 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 11 17 17 6 7 7 4 13 14 13 14 14 8 15 15 9 16 16 10 18 18 10 19 19 9 20 20 2 3 3 21 22 23 22 23 23 114.5296 122.1962 119.9048 117.899 120.2874 120.7545 118.9435 113.1765 110.1775 105.796 109.6128 110.76 107.0944 120.6669 119.5855 119.7476 120.5173 119.3364 120.1463 120.0532 119.8901 120.0561 120.2128 119.8451 119.9418 119.6054 120.2017 120.1928 124.2058 109.1626 126.6311 110.5717 110.5798 104.7255 109.0171 110.9284 110.9792 -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 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 12 12 11 11 11 11 11 11 17 17 17 5 5 17 17 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 18 18 7 7 19 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 12 12 12 5 5 5 5 5 5 11 11 11 11 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 3 21 22 23 4 13 14 4 13 14 1 2 1 2 3 13 14 3 13 14 8 15 8 15 9 16 9 16 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -0.3006 179.9313 61.3914 -59.4516 -179.0624 -125.2791 111.6055 -3.825 54.7979 -68.3175 176.252 -179.5344 0.7045 0.3901 -179.371 -133.8411 -10.4142 107.5418 47.5601 170.987 -71.057 -178.2841 1.7003 0.3399 -179.6757 178.4368 -1.5856 -0.1806 179.7971 -0.2644 -179.9874 179.7512 0.0282 -0.0543 -179.8736 179.9682 0.1489 0.0251 -179.8425 179.7476 -0.12 0.133 -179.9994 179.9522 -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 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294470 0.000000 2.257085 2.351850 0.000000 4.218986 3.564689 2.488253 0.000000 3.622527 2.892195 1.486546 1.510054 0.000000 5.200807 4.908669 3.433672 1.400805 2.527907 0.000000 4.346121 3.365519 3.213760 1.402997 2.517510 2.427532 0.000000 6.112540 5.836228 4.636252 2.422935 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2.459477 3.857169 1.414256 2.824134 0.000000 5.991854 5.679256 4.375293 2.457399 3.859286 2.820807 1.411792 2.444886 0.000000 7.016493 6.663039 5.145323 2.844369 4.370806 2.449337 2.451141 1.413237 1.415514 0.000000 1.411005 1.258955 1.376149 3.615513 2.491269 4.902930 3.853219 6.056330 5.238385 6.199003 0.000000 1.476615 2.748451 3.621620 5.926605 4.910454 7.242391 5.875190 8.308548 7.143283 8.268930 2.429263 0.000000 4.254483 3.591954 2.123487 2.166695 1.108115 2.627095 3.460360 4.038243 4.621670 4.855841 3.163842 5.502871 0.000000 3.884963 2.414571 2.065663 2.179944 1.106297 3.203379 2.954484 4.434487 4.255731 4.861133 2.506582 4.873456 1.781155 0.000000 6.224441 5.645559 3.961997 2.178287 2.752446 1.097467 3.437190 2.178255 3.918266 3.441776 5.200249 7.572402 2.364577 3.396454 0.000000 4.018436 3.663438 2.781966 2.176655 2.759555 3.434139 1.096392 3.920525 2.179438 3.445113 3.264530 5.040029 3.817818 2.961695 4.341433 0.000000 2.356626 3.231509 1.020700 2.823371 2.166854 3.839997 3.259795 4.913299 4.469586 5.176386 2.061579 3.829551 2.599077 2.998370 4.125160 3.108958 0.000000 7.948889 7.501883 5.791711 3.449382 4.730248 2.178452 3.919969 1.095846 3.439755 2.179320 7.029369 9.310064 4.716787 5.308625 2.504899 5.016355 5.800219 0.000000 6.369327 6.150221 5.057681 3.447965 4.735074 3.916710 2.175803 3.438681 1.095908 2.180192 5.746139 7.396832 5.590274 5.042670 5.014171 2.507800 5.126283 4.346740 0.000000 8.013165 7.705386 6.211154 3.940101 5.466510 3.443416 3.444223 2.180786 2.182743 1.095732 7.246299 9.246286 5.930691 5.934709 4.347690 4.350783 6.193582 2.513293 2.513563 0.000000 2.131383 2.742195 3.981889 6.011947 5.139394 7.395986 5.750092 8.370014 6.953478 8.181307 2.729116 1.103371 5.890017 4.954286 7.842876 4.794683 4.316386 9.416825 7.079805 9.116133 0.000000 2.131403 2.719588 3.972440 6.330171 5.121527 7.596842 6.464436 8.767656 7.802488 8.861151 2.714849 1.103264 5.570064 4.954089 7.798830 5.696357 4.316498 9.732943 8.145221 9.881412 1.796647 0.000000 2.052971 3.816908 4.324310 6.653578 5.715997 7.934647 6.551113 8.953264 7.748407 8.874530 3.315534 1.099509 6.264109 5.816414 8.271895 5.721918 4.296860 9.942819 7.946169 9.815836 1.814673 1.815138 0.000000 2.6410344 0.3856152 0.3626024 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4110 LenP2D= 14153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.03D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.817993028291 -553.799809656301 0.018183371989 -553.971510356008 -0.171700699707 -553.955894408218 0.015615947790 -554.033940941702 -0.078046533484 -554.050123556572 -0.016182614870 -554.050437063046 -0.000313506474 -554.050507973159 -0.000070910113 -554.050509946253 -0.000001973094 -554.050568667343 -0.000058721090 -554.050568757784 -0.000000090441 -554.050568839372 -0.000000081588 -554.050568928620 -0.000000089248 -554.050568933621 -0.000000005001 -554.050568933769 -0.000000000148 -554.050568933817 -0.000000000048 -554.050568933816 0.000000000000 -554.050568934 17 5.518642848923e+02 -2.630141899346e+03 8.558145409611e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40918635e-01 -3.41147449e-01 6.64028721e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003039618 -0.010594001 0.011635865 -0.002059908 0.042904622 -0.048827772 -0.006399227 0.014416081 -0.008421261 0.006339156 -0.007378692 -0.007167327 0.006889669 -0.010336775 -0.013543195 -0.001475203 -0.004346831 0.000813563 0.005789269 0.007553144 -0.003676507 -0.007950720 -0.005905821 0.005526744 0.000203064 0.010296493 0.000551533 -0.008337670 0.004962568 0.004627618 -0.004724375 -0.054801726 0.038699955 0.000400329 -0.000267954 0.007259988 -0.000500776 0.005408200 0.002303758 0.002046228 -0.002938029 0.010533734 0.000745959 -0.006044770 -0.000954019 0.001143620 0.000308215 -0.001523854 0.005010724 0.000508631 0.000902884 -0.003843992 -0.002352666 0.002155460 -0.000372904 0.004539727 -0.000116848 -0.004035553 0.002240701 0.002051294 0.001294538 0.005054115 -0.001204091 0.006866899 0.002285829 -0.002924892 0.006010491 0.004488937 0.001297371 0.054801726 0.012503528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.060189312050 -554.060247862852 -0.000058550801 -554.060248014024 -0.000000151173 -554.060248016656 -0.000000002632 -554.060248195945 -0.000000179289 -554.060248198178 -0.000000002233 -554.060248198278 -0.000000000100 -554.060248198319 -0.000000000040 -554.060248198312 0.000000000007 -554.060248198 9 5.513546370625e+02 -2.588132135297e+03 8.350972785799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797024 -18.741724 -14.029580 -10.040378 -9.945577 -9.942787 -9.920409 -9.911003 -9.910353 -9.910302 -9.909820 -9.907920 -1.002197 -0.921069 -0.854477 -0.780033 -0.705525 -0.677973 -0.657529 -0.616119 -0.550812 -0.539674 -0.535337 -0.490217 -0.464779 -0.437306 -0.423279 -0.412769 -0.405168 -0.385137 -0.380826 -0.378726 -0.373690 -0.358479 -0.348544 -0.322281 -0.308427 -0.305179 -0.302680 -0.245276 -0.234112 -0.230629 -0.224654 -0.213071 -0.044198 -0.041823 -0.001977 0.043620 0.077357 0.088357 0.094767 0.100753 0.108749 0.127393 0.129184 0.139431 0.151884 0.153374 0.153829 0.171548 0.177810 0.180728 0.202027 0.211843 0.227947 0.234511 0.244250 0.257686 0.266157 0.270737 0.280705 0.291549 0.300964 0.317891 0.323922 0.335806 0.341461 0.355391 0.357737 0.360834 0.375954 0.378917 0.390770 0.406529 0.416026 0.418714 0.431117 0.432471 0.459904 0.481434 0.492823 0.504101 0.527448 0.574357 0.593888 0.612274 0.619916 0.628253 0.655217 0.691429 0.713159 0.723642 0.732325 0.776049 0.788943 0.816915 0.830244 0.848596 0.875392 0.904228 0.907599 0.941649 0.961316 1.007782 1.009953 1.043817 1.057613 1.061430 1.076856 1.110840 1.139955 1.157391 1.175625 1.248334 1.298406 1.348448 1.431487 1.471814 1.653240 1.687639 22.294121 22.365422 22.508916 22.525080 22.552095 22.611271 22.652523 22.678042 22.771207 31.475163 41.510662 41.535785 29.116776 29.117863 22.045798 15.959541 15.958808 15.957683 15.955673 15.955981 15.954342 15.956713 15.956332 15.954839 2.417643 2.767850 2.023391 1.511756 1.592096 1.605855 1.669548 1.648238 1.442331 1.682038 1.460951 1.597654 1.142041 1.428819 1.356068 1.301982 1.466191 1.526594 1.266955 1.572781 1.504749 1.473539 1.345923 1.030212 1.442447 2.119277 1.378330 2.297788 1.522197 1.207112 2.236927 1.747687 1.408371 1.405484 2.389917 2.008118 1.416053 1.576222 1.203417 1.429474 1.309403 1.239584 1.208718 1.465002 1.360350 1.256359 1.628572 1.335191 1.111034 1.182959 1.868398 0.918146 1.368234 1.193729 1.316377 1.350350 1.373114 1.443634 1.394672 1.332934 2.449394 2.225401 1.402390 1.587644 1.802251 2.018921 1.596805 1.827920 1.465825 1.568450 1.809574 1.772406 1.604780 2.062293 2.274830 1.755640 1.954550 1.721424 1.952566 2.644272 3.161803 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13238 0.85935 0.94906 0.88453 1.02520 1.24523 1.15037 0.23168 0.44353 0.38592 1.13252 0.85921 0.97323 0.85145 1.23730 1.10494 1.04162 0.43073 0.40729 0.25077 1.15909 0.83126 0.82088 0.69230 0.98893 1.15483 0.98483 0.16506 0.40658 0.16480 1.17442 0.81403 0.75743 0.38648 0.89572 0.90893 0.77438 -0.13987 -0.24248 0.19351 1.17427 0.81420 0.72728 0.70035 0.82183 0.93857 0.89595 0.06858 0.22469 0.15432 1.17440 0.81407 0.75177 0.55483 0.91050 0.92716 0.77331 0.07524 0.21205 0.24687 1.17439 0.81404 0.75196 0.55604 0.93087 0.91145 0.76971 0.14402 0.09074 0.22299 1.17442 0.81416 0.75640 0.51790 0.92352 0.91506 0.76369 0.10645 0.01969 0.22440 1.17442 0.81415 0.75634 0.51994 0.90710 0.93167 0.76376 -0.03311 0.15235 0.23513 1.17443 0.81418 0.75595 0.53001 0.92677 0.90706 0.76749 0.11705 0.01089 0.23710 1.17453 0.81439 0.80191 0.13216 0.83360 0.79746 0.83691 0.07585 0.14200 0.08989 1.17437 0.81434 0.75127 0.66760 0.73961 0.92094 0.96692 0.09391 0.17791 0.18792 0.51402 0.25894 0.50356 0.23149 0.51599 0.25254 0.51427 0.24005 0.48954 0.18622 0.51599 0.25681 0.51592 0.25673 0.51575 0.25434 0.51077 0.25033 0.51058 0.24910 0.51354 0.25775 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.307244 -0.289062 -0.368574 0.477442 -0.520047 -0.440199 -0.366217 -0.215694 -0.221754 -0.240929 0.301298 -0.494787 0.227037 0.264949 0.231474 0.245682 0.324245 0.227201 0.227350 0.229909 0.238892 0.240316 0.228711 0.00000 -3.06302871e-01 -1.93754887e-01 7.96952161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7785 -0.4925 2.0257 2.2253 -60.2208 -63.7766 -77.4387 2.6478 4.3773 2.4084 6.9245 3.3688 -10.2933 2.6478 4.3773 2.4084 17.0580 5.5892 2.6148 -8.8011 16.5451 25.7674 -7.3410 -1.7363 -0.0330 -0.9836 -2774.9149 -391.4718 -248.1018 21.3899 65.3113 -55.0858 -31.8395 73.0965 -44.3742 -574.5128 -657.4249 -114.0764 18.9185 9.5643 -26.7448 0 -554.0602482 4.415E-9 1.665E-5 5.1482159,2.5046121,-7.652828,1.9685422,3.2544293,1.7906154 C01 [X(C9H11N1O2)] -0.3063029 -0.1937549 0.7969522 @ -0.000014366 -0.000023965 -0.000034634 -0.000020149 -0.000014393 0.000068212 0.000014547 0.000034022 0.000045650 -0.000001966 -0.000012830 0.000008783 -0.000022084 0.000007201 -0.000005057 -0.000000229 -0.000006515 0.000002629 0.000006177 0.000001763 -0.000009278 0.000001022 -0.000003145 0.000002838 -0.000007713 -0.000000157 0.000001628 0.000001356 -0.000001594 0.000005286 0.000041527 0.000015955 -0.000056165 0.000009117 0.000031405 0.000001034 0.000009764 -0.000008270 -0.000015881 -0.000000706 -0.000004400 -0.000008389 0.000001882 0.000003569 0.000004175 -0.000002887 -0.000003330 0.000001194 -0.000012303 -0.000005291 -0.000010752 0.000001613 -0.000000460 0.000004107 -0.000001671 -0.000004629 -0.000001350 0.000000476 -0.000006026 -0.000000586 0.000000045 -0.000007059 -0.000005010 -0.000001475 0.000001847 0.000006296 -0.000001976 0.000006304 -0.000004731 154.10179999999997 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000232620 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26499.inp" -scrdir="/scratch/" chk=000232620-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 000232620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 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| 0.000084 0.000030 0.063233 0.022661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.288052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.6200046878 142 332 142 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360754 0.000000 2.271451 2.355036 0.000000 4.640841 4.088628 2.500921 0.000000 3.675733 2.919417 1.469094 1.526730 0.000000 5.902165 5.371688 3.681751 1.416241 2.552963 0.000000 4.706453 4.301892 3.016323 1.418418 2.560774 2.441715 0.000000 6.974846 6.530341 4.862019 2.459477 3.857168 1.414255 2.824134 0.000000 5.991854 5.679256 4.375293 2.457400 3.859286 2.820808 1.411792 2.444886 0.000000 7.016493 6.663038 5.145323 2.844369 4.370805 2.449336 2.451141 1.413236 1.415515 0.000000 1.411005 1.258955 1.376150 3.615513 2.491270 4.902931 3.853219 6.056330 5.238385 6.199003 0.000000 1.476614 2.748451 3.621620 5.926604 4.910454 7.242391 5.875190 8.308548 7.143283 8.268930 2.429262 0.000000 4.254484 3.591954 2.123487 2.166695 1.108115 2.627096 3.460360 4.038243 4.621671 4.855841 3.163842 5.502870 0.000000 3.884963 2.414571 2.065663 2.179944 1.106297 3.203380 2.954484 4.434487 4.255732 4.861133 2.506583 4.873456 1.781155 0.000000 6.224441 5.645558 3.961996 2.178287 2.752446 1.097468 3.437189 2.178255 3.918267 3.441776 5.200249 7.572401 2.364578 3.396454 0.000000 4.018436 3.663438 2.781966 2.176655 2.759556 3.434139 1.096392 3.920524 2.179438 3.445113 3.264531 5.040029 3.817819 2.961695 4.341433 0.000000 2.356626 3.231509 1.020700 2.823371 2.166854 3.839998 3.259794 4.913299 4.469586 5.176386 2.061580 3.829551 2.599077 2.998369 4.125160 3.108958 0.000000 7.948889 7.501883 5.791711 3.449382 4.730247 2.178451 3.919968 1.095847 3.439756 2.179320 7.029369 9.310063 4.716787 5.308625 2.504899 5.016355 5.800219 0.000000 6.369327 6.150221 5.057681 3.447965 4.735074 3.916710 2.175803 3.438680 1.095908 2.180193 5.746140 7.396832 5.590274 5.042670 5.014171 2.507800 5.126283 4.346740 0.000000 8.013165 7.705386 6.211154 3.940101 5.466510 3.443415 3.444223 2.180786 2.182744 1.095733 7.246300 9.246286 5.930692 5.934709 4.347690 4.350784 6.193582 2.513293 2.513564 0.000000 2.131382 2.742195 3.981889 6.011947 5.139395 7.395986 5.750092 8.370013 6.953477 8.181307 2.729115 1.103372 5.890017 4.954286 7.842876 4.794682 4.316386 9.416825 7.079805 9.116133 0.000000 2.131402 2.719588 3.972440 6.330170 5.121526 7.596842 6.464435 8.767655 7.802488 8.861151 2.714848 1.103264 5.570063 4.954089 7.798829 5.696357 4.316498 9.732942 8.145220 9.881412 1.796647 0.000000 2.052971 3.816908 4.324311 6.653578 5.715997 7.934647 6.551112 8.953263 7.748406 8.874529 3.315533 1.099509 6.264108 5.816414 8.271895 5.721918 4.296860 9.942819 7.946169 9.815836 1.814672 1.815138 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,10,8,9,6,7,5,4,11,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1/rA:23OO1NC3CC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s6;s7;s8s9;s1s2s3;s1;s5;s5;s6;s7;s3;s8;s9;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.6410347 0.3856153 0.3626024 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4110 LenP2D= 14153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.03D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.828842207183 -553.754432773395 0.074409433788 -553.971419937907 -0.216987164512 -553.971777164128 -0.000357226220 -554.019530938878 -0.047753774751 -554.059728053688 -0.040197114810 -554.060132363385 -0.000404309696 -554.060226893281 -0.000094529897 -554.060252907881 -0.000026014599 -554.060260833859 -0.000007925979 -554.060258916285 0.000001917575 -554.060261176017 -0.000002259732 -554.060261190401 -0.000000014383 -554.060261219436 -0.000000029035 -554.060261220472 -0.000000001036 -554.060261220519 -0.000000000047 -554.060261220529 -0.000000000011 -554.060261221 17 5.513544880850e+02 -2.588131867404e+03 8.350971134106e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015708. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.26D+02 7.01D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 5.72D+01 2.81D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.52D-01 7.17D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.07D-04 1.09D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.62D-08 1.80D-05. 4 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.23D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 3.61D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.876 -3.570 102.156 -8.386 3.760 67.877 239.437 -6.613 195.938 -26.516 10.034 127.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692S 2017-12-20T01:27:52.000+01:00 -18.79702 -18.74172 -14.02959 -10.04038 -9.94558 -9.94279 -9.92042 -9.91101 -9.91036 -9.91031 -9.90983 -9.90793 -1.00220 -0.92107 -0.85448 -0.78004 -0.70553 -0.67798 -0.65753 -0.61612 -0.55082 -0.53968 -0.53534 -0.49022 -0.46478 -0.43731 -0.42328 -0.41277 -0.40517 -0.38514 -0.38083 -0.37873 -0.37369 -0.35848 -0.34855 -0.32229 -0.30843 -0.30518 -0.30268 -0.24527 -0.23411 -0.23063 -0.22465 -0.21307 -0.04420 -0.04183 -0.00198 0.04362 0.07735 0.08836 0.09475 0.10076 0.10875 0.12739 0.12918 0.13943 0.15188 0.15333 0.15383 0.17152 0.17782 0.18072 0.20203 0.21184 0.22793 0.23453 0.24424 0.25768 0.26614 0.27073 0.28069 0.29150 0.30093 0.31788 0.32391 0.33579 0.34146 0.35539 0.35775 0.36084 0.37596 0.37889 0.39075 0.40645 0.41598 0.41867 0.43113 0.43246 0.45991 0.48145 0.49283 0.50409 0.52745 0.57438 0.59388 0.61227 0.61992 0.62827 0.65521 0.69144 0.71316 0.72366 0.73232 0.77605 0.78894 0.81690 0.83025 0.84860 0.87538 0.90423 0.90760 0.94165 0.96131 1.00780 1.00993 1.04382 1.05763 1.06142 1.07685 1.11082 1.13994 1.15739 1.17563 1.24833 1.29840 1.34841 1.43149 1.47181 1.65325 1.68764 22.29411 22.36542 22.50892 22.52507 22.55209 22.61127 22.65252 22.67803 22.77120 31.47516 41.51067 41.53578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.307284 -0.289028 -0.368409 0.477266 -0.520129 -0.440128 -0.366142 -0.215690 -0.221724 -0.240920 0.301221 -0.494786 0.227042 0.264988 0.231449 0.245686 0.324225 0.227199 0.227340 0.229909 0.238887 0.240316 0.228713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.307284 -0.289028 -0.044183 0.477266 -0.028100 -0.208679 -0.120455 0.011508 0.005616 -0.011011 0.301221 0.213130 0.00000 3.33991186e-01 1.29715756e-01 -7.98836224e-01 1.51876342e+02 -3.56997114e+00 1.02155842e+02 -8.38581125e+00 3.75968925e+00 6.78772984e+01 -3.8523 -0.0005 -0.0001 0.0003 2.1017 10.5188 23.7559 32.0744 60.1936 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7367 32.0382 60.1897 75.6698 133.8615 175.3971 196.9017 264.8120 274.1506 335.5524 403.6790 449.6481 531.0987 564.5745 603.1453 617.4196 648.3364 699.0159 704.9899 750.7263 800.5726 854.0630 859.4649 915.8515 968.8444 977.7532 990.1055 996.1668 1024.5632 1027.0247 1084.6614 1118.3801 1118.6127 1148.8329 1172.4343 1186.1612 1201.9412 1213.9445 1240.4718 1315.2389 1356.7258 1388.6322 1423.9542 1442.2304 1451.2086 1469.3091 1472.8845 1486.5295 1494.7175 1595.8993 1615.4231 1669.3027 2979.6324 2999.9928 3041.9154 3099.5676 3115.7371 3124.6640 3136.4220 3141.2830 3147.4565 3164.0637 3568.5427 4.3989 4.0364 4.5910 1.2136 2.9373 4.4488 3.7860 3.2541 6.1002 3.1761 2.8016 2.9814 3.8558 2.2642 1.6174 5.9957 5.1808 9.9216 1.9238 1.7589 4.0387 1.2930 3.2016 1.4086 4.4122 1.3972 6.2196 1.3322 2.5390 2.2502 1.6400 1.2559 5.4804 1.4396 1.0545 1.1266 1.9633 2.6282 1.2597 1.3402 1.5021 4.5471 1.1523 2.1206 1.0502 1.0685 1.2287 1.8514 1.8468 6.0718 6.0483 8.9066 1.0632 1.0298 1.0980 1.1047 1.0873 1.0860 1.0912 1.1043 1.0961 1.1015 1.0773 0.0015 0.0024 0.0098 0.0041 0.0310 0.0806 0.0865 0.1344 0.2701 0.2107 0.2690 0.3552 0.6408 0.4252 0.3467 1.3466 1.2831 2.8563 0.5634 0.5840 1.5251 0.5557 1.3934 0.6961 2.4401 0.7870 3.5923 0.7789 1.5703 1.3984 1.1368 0.9255 4.0404 1.1194 0.8540 0.9339 1.6711 2.2820 1.1420 1.3659 1.6290 5.1660 1.3766 2.5989 1.3032 1.3591 1.5704 2.4104 2.4311 9.1113 9.2994 14.6229 5.5615 5.4604 5.9862 6.2529 6.2188 6.2474 6.3245 6.4200 6.3979 6.4974 8.0832 0.5500 0.5102 4.4232 2.4539 8.6246 0.5149 1.5377 12.3116 7.3327 15.3162 0.6382 3.6596 23.4967 42.5927 100.3014 1.9156 11.7961 25.7546 45.0953 42.8507 20.0710 1.0696 12.3247 2.9072 30.6084 0.6301 0.1382 2.4987 22.9336 32.6179 4.9410 0.2825 106.4964 60.3352 0.1129 8.7063 183.0314 3.1128 96.4232 12.8149 5.7199 4.6694 2.9912 22.1202 12.5515 48.2765 30.4057 4.7693 304.4317 0.5829 6.0837 309.6530 42.8740 46.0761 7.2683 31.7063 8.8515 0.6174 13.1962 19.4456 40.7479 21.1633 34.2160 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.10 -0.06 0.08 0.22 0.04 0.00 -0.17 0.00 -0.02 -0.05 0.04 0.01 -0.09 0.06 -0.02 0.03 -0.13 -0.05 -0.07 0.19 -0.05 0.08 -0.17 -0.08 -0.02 0.15 -0.08 0.05 -0.03 0.04 0.01 0.00 0.09 0.08 -0.07 0.04 -0.10 0.12 -0.02 -0.03 0.06 0.00 0.04 -0.24 -0.05 -0.12 0.33 -0.02 -0.30 -0.03 -0.05 0.14 -0.31 -0.10 -0.04 0.27 -0.10 0.09 -0.05 0.17 0.21 -0.21 0.06 0.19 0.11 0.08 -0.04 -0.12 -0.02 -0.02 -0.04 -0.13 -0.05 -0.01 0.03 0.12 0.10 0.02 0.05 0.07 0.00 0.12 0.15 -0.04 0.01 -0.09 0.12 0.04 0.15 -0.01 -0.04 -0.17 0.14 -0.02 0.07 0.08 -0.06 -0.10 -0.05 0.01 0.02 -0.09 -0.14 -0.13 -0.05 0.08 0.22 0.00 0.20 0.15 -0.11 0.03 -0.15 0.17 0.07 0.28 0.08 0.14 0.11 -0.07 -0.07 -0.30 0.22 -0.03 0.13 0.10 -0.10 -0.16 -0.22 -0.15 -0.10 -0.06 -0.20 -0.20 -0.06 -0.16 -0.16 -0.15 -0.14 -0.01 0.14 0.23 0.04 -0.03 0.08 -0.08 0.00 0.04 -0.09 -0.01 0.06 -0.13 -0.01 0.00 -0.05 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