Gaussian 09 GINC-KIMIK2025 CBGUSER 000248210 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 144.0904 0 1 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24427.inp" -scrdir="/scratch/" chk=000248210.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 000248210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 10 10 10 11 8 7 8 14 6 11 15 9 11 9 20 21 8 9 10 12 13 16 17 18 19 1.2307 1.485 1.4008 1.0089 1.4168 1.3898 0.9992 1.4093 1.3599 1.3748 1.0075 1.0211 1.4553 1.4254 1.5267 1.1129 1.1194 1.0982 1.0947 1.0971 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 11 9 9 9 20 3 3 8 2 2 2 10 10 12 1 1 2 4 4 5 7 7 7 16 16 17 3 3 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 14 14 11 15 15 11 20 21 21 8 9 9 10 12 13 12 13 13 2 6 6 5 6 6 16 17 18 17 18 18 4 19 19 120.1784 116.0022 121.8527 107.3992 124.644 127.9269 105.7773 118.9158 117.0113 117.3945 129.6848 105.2729 125.0284 111.7537 108.0508 108.7731 110.7755 110.2684 107.0685 120.1586 121.3145 118.4995 123.3048 109.7865 126.7977 111.4081 112.5099 110.7485 107.5691 106.974 107.3697 111.7451 123.8569 124.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 14 14 14 7 7 14 14 11 11 15 15 6 6 15 15 11 11 9 9 20 20 21 21 3 3 9 9 3 3 8 8 2 2 2 12 12 12 13 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 13 10 12 13 1 6 1 6 8 9 8 9 4 19 4 19 5 6 3 19 4 6 4 6 1 2 1 2 4 5 4 5 16 17 18 16 17 18 16 17 18 107.254 -130.6243 -14.7225 -57.0863 65.0354 -179.0628 6.8667 -175.0138 170.2713 -11.6093 177.854 -0.8235 -4.0032 177.3194 -0.0017 -179.7279 -178.0647 2.2092 175.0392 -1.3631 0.8376 -179.438 18.8407 -165.388 169.4857 -14.743 -176.4469 5.4564 1.995 -176.1017 1.3584 -174.8864 -177.3987 6.3565 -59.9826 60.9107 -178.9195 179.4731 -59.6336 60.5362 61.1303 -177.9764 -57.8066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3523 LenP2D= 12386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.67D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00409 0.00534 0.00803 0.00964 0.01357 0.01534 0.01658 0.01685 0.01745 0.01858 0.01964 0.02040 0.04147 0.04651 0.05281 0.05402 0.05531 0.05663 0.09482 0.12803 0.13811 0.15939 0.15965 0.15999 0.16000 0.16005 0.16023 0.16271 0.22004 0.22062 0.22942 0.24186 0.24865 0.24976 0.25198 0.27223 0.29799 0.32065 0.32345 0.33736 0.33928 0.34086 0.34670 0.35606 0.37419 0.39139 0.40060 0.43307 0.44235 0.45248 0.46162 0.46588 0.46963 0.49662 0.51293 0.51804 0.75655 RFO step: Lambda=-2.11602085D-06. 1 2 3 0.00186373 0.00000678 0.00000000 0.00002642 0.00002590 0.00002590 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.43782 2.78348 2.63762 1.92858 2.69023 2.61257 1.92278 2.65373 2.55203 2.58614 1.91940 1.93631 2.74646 2.68761 2.91758 2.09352 2.08420 2.08545 2.09064 2.08923 2.05561 2.13029 2.05213 2.09346 1.87744 2.21410 2.19021 1.83554 2.09384 2.03482 2.15452 2.27675 1.81685 2.18951 1.97020 1.90741 1.84932 1.92518 1.92374 1.88479 2.11187 2.09215 2.07916 2.14777 1.93477 2.20065 1.92703 1.94835 1.92451 1.89084 1.89026 1.88116 1.96016 2.14742 2.17559 1.87171 -2.26220 -0.23535 -1.14009 1.00918 3.03603 0.02300 -3.11961 3.03181 -0.11080 3.12780 -0.00138 -0.06920 3.08481 -0.00221 3.13681 -3.08935 0.04966 3.13776 -0.00570 0.00482 -3.13414 0.01549 -3.12394 -3.12329 0.02046 3.10153 -0.03905 -0.05484 3.08776 0.00439 -3.13914 -3.12561 0.01405 -1.04927 1.05519 -3.13745 3.09454 -1.08418 1.00636 1.01480 3.11926 -1.07338 -0.00020 -0.00007 0.00016 0.00016 -0.00014 -0.00007 0.00026 -0.00025 -0.00008 -0.00036 -0.00007 -0.00035 -0.00008 -0.00026 0.00006 -0.00008 -0.00004 0.00006 0.00015 0.00006 0.00000 0.00002 0.00004 -0.00006 -0.00013 0.00008 0.00005 -0.00024 -0.00006 0.00006 -0.00001 0.00013 -0.00004 -0.00009 0.00004 -0.00003 -0.00004 0.00000 0.00001 0.00002 0.00035 -0.00017 -0.00018 -0.00014 0.00024 -0.00011 -0.00003 0.00000 -0.00003 0.00003 0.00004 0.00000 0.00017 -0.00008 -0.00008 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00005 -0.00001 0.00000 -0.00006 0.00004 0.00003 0.00001 0.00001 -0.00005 -0.00001 -0.00002 0.00001 -0.00005 -0.00001 0.00004 0.00000 -0.00002 -0.00006 0.00011 0.00007 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00019 0.00006 0.00003 -0.00010 -0.00008 0.00006 -0.00013 0.00006 0.00004 -0.00007 -0.00008 0.00004 -0.00004 0.00010 -0.00005 0.00006 0.00003 -0.00005 -0.00011 -0.00005 -0.00003 0.00002 -0.00016 0.00024 0.00003 -0.00023 0.00019 0.00004 0.00024 -0.00006 0.00019 -0.00007 0.00004 0.00005 -0.00006 -0.00007 0.00016 0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00014 -0.00007 -0.00007 0.00003 0.00004 0.00009 -0.00008 -0.00010 0.00003 -0.00004 0.00009 -0.00004 -0.00010 -0.00014 -0.00013 -0.00082 -0.00086 -0.00085 -0.00031 -0.00089 0.00039 -0.00018 0.00064 -0.00018 0.00021 -0.00061 -0.00036 0.00010 0.00009 0.00054 -0.00030 -0.00085 0.00073 0.00027 -0.00317 -0.00254 0.00126 0.00189 -0.00099 -0.00042 -0.00001 0.00055 0.00064 0.00007 -0.00013 -0.00069 -0.00029 -0.00035 -0.00023 -0.00018 -0.00024 -0.00013 -0.00014 -0.00021 -0.00009 -0.00069 -0.00009 0.00041 0.00033 -0.00035 -0.00017 0.00052 -0.00060 -0.00010 -0.00058 -0.00012 -0.00077 -0.00003 -0.00067 0.00006 -0.00024 -0.00013 0.00022 0.00042 0.00018 0.00000 -0.00024 -0.00013 -0.00035 -0.00049 0.00006 0.00035 -0.00090 -0.00024 0.00058 -0.00036 0.00045 -0.00007 -0.00038 0.00010 -0.00035 -0.00030 0.00014 0.00018 0.00021 0.00122 -0.00035 -0.00087 -0.00042 0.00077 -0.00034 -0.00015 0.00000 -0.00012 0.00018 0.00017 -0.00007 0.00069 -0.00030 -0.00039 -0.00385 -0.00386 -0.00394 0.00249 0.00248 0.00240 0.00312 0.00201 -0.00335 -0.00446 0.00299 0.00216 0.00153 0.00069 -0.00167 -0.00069 -0.00022 0.00076 -0.00121 0.00105 0.00040 -0.00060 -0.00218 -0.00480 0.00511 0.00249 -0.00032 0.00078 0.00068 0.00178 -0.00200 0.00035 -0.00278 -0.00044 0.00076 0.00089 0.00072 0.00103 0.00116 0.00100 0.00057 0.00070 0.00054 -0.00087 -0.00003 0.00044 0.00023 -0.00043 -0.00011 0.00039 -0.00054 -0.00006 -0.00065 -0.00019 -0.00074 -0.00007 -0.00057 0.00001 -0.00018 -0.00010 0.00017 0.00031 0.00013 -0.00003 -0.00022 -0.00030 -0.00013 -0.00046 -0.00018 0.00053 -0.00086 -0.00015 0.00038 -0.00032 0.00038 -0.00003 -0.00033 0.00004 -0.00042 -0.00014 0.00018 0.00015 0.00018 0.00123 -0.00034 -0.00089 -0.00028 0.00070 -0.00041 -0.00012 0.00003 -0.00003 0.00010 0.00007 -0.00004 0.00065 -0.00021 -0.00044 -0.00395 -0.00400 -0.00407 0.00167 0.00162 0.00155 0.00281 0.00112 -0.00295 -0.00464 0.00363 0.00198 0.00174 0.00008 -0.00203 -0.00060 -0.00013 0.00130 -0.00152 0.00020 0.00113 -0.00033 -0.00535 -0.00734 0.00637 0.00439 -0.00131 0.00036 0.00066 0.00233 -0.00136 0.00042 -0.00291 -0.00113 0.00048 0.00054 0.00049 0.00085 0.00092 0.00087 0.00043 0.00049 0.00045 2.43695 2.78344 2.63806 1.92881 2.68980 2.61247 1.92317 2.65319 2.55197 2.58549 1.91920 1.93557 2.74639 2.68704 2.91758 2.09334 2.08411 2.08562 2.09095 2.08935 2.05559 2.13007 2.05183 2.09333 1.87698 2.21392 2.19074 1.83468 2.09369 2.03520 2.15420 2.27714 1.81682 2.18918 1.97024 1.90700 1.84918 1.92535 1.92389 1.88497 2.11310 2.09181 2.07828 2.14749 1.93547 2.20023 1.92691 1.94838 1.92448 1.89094 1.89032 1.88112 1.96081 2.14721 2.17516 1.86776 -2.26620 -0.23942 -1.13842 1.01080 3.03758 0.02581 -3.11849 3.02886 -0.11545 3.13143 0.00060 -0.06746 3.08489 -0.00423 3.13622 -3.08949 0.05096 3.13624 -0.00550 0.00596 -3.13447 0.01013 -3.13128 -3.11692 0.02485 3.10022 -0.03870 -0.05418 3.09009 0.00303 -3.13872 -3.12852 0.01292 -1.04879 1.05573 -3.13696 3.09540 -1.08327 1.00723 1.01524 3.11976 -1.07293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000358 0.000107 0.007235 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.030762e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 10 10 10 11 8 7 8 14 6 11 15 9 11 9 20 21 8 9 10 12 13 16 17 18 19 1.29 1.473 1.3958 1.0206 1.4236 1.3825 1.0175 1.4043 1.3505 1.3685 1.0157 1.0246 1.4534 1.4222 1.5439 1.1078 1.1029 1.1036 1.1063 1.1056 1.0878 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 8 6 6 11 9 9 9 20 3 3 8 2 2 2 10 10 12 1 1 2 4 4 5 7 7 7 16 16 17 3 3 4 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 8 14 14 11 15 15 11 20 21 21 8 9 9 10 12 13 12 13 13 2 6 6 5 6 6 16 17 18 17 18 18 4 19 19 122.0567 117.5781 119.9465 107.5693 126.8586 125.4897 105.1687 119.9681 116.5866 123.4451 130.4484 104.0978 125.4498 112.884 109.2866 105.9583 110.3045 110.2222 107.9906 121.0014 119.8713 119.1273 123.0581 110.8541 126.0877 110.4109 111.6321 110.2664 108.3372 108.3037 107.7827 112.3092 123.0383 124.6523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 8 8 14 14 14 7 7 14 14 11 11 15 15 6 6 15 15 11 11 9 9 20 20 21 21 3 3 9 9 3 3 8 8 2 2 2 12 12 12 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 11 11 9 9 9 9 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 13 10 12 13 1 6 1 6 8 9 8 9 4 19 4 19 5 6 3 19 4 6 4 6 1 2 1 2 4 5 4 5 16 17 18 16 17 18 16 17 107.2411 -129.6146 -13.4847 -65.3225 57.8219 173.9517 1.3179 -178.7404 173.7098 -6.3485 179.2098 -0.0789 -3.9646 176.7467 -0.1264 179.7261 -177.0069 2.8455 179.7803 -0.3268 0.2764 -179.5732 0.8873 -178.9888 -178.9514 1.1725 177.7048 -2.2376 -3.142 176.9156 0.2516 -179.8595 -179.084 0.8049 -60.1185 60.458 -179.7624 177.3043 -62.1191 57.6604 58.144 178.7206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85933 0.96290 0.84634 1.29035 1.06553 1.06878 0.44778 0.25521 0.36157 1.15917 0.83116 0.82281 0.71707 0.95026 1.01541 1.14122 0.13262 0.21262 0.41867 1.15916 0.83112 0.83201 0.71905 0.99157 1.02191 1.10594 0.12550 0.21348 0.39302 1.15983 0.83032 0.88980 0.75114 1.09131 0.91507 0.89684 0.28264 0.05913 0.22954 1.15908 0.83131 0.82476 0.73623 1.01801 0.99065 1.14352 0.19249 0.24090 0.45779 1.17417 0.81418 0.74340 0.35197 0.91426 0.81568 0.90649 0.00870 0.01894 0.19519 1.17432 0.81434 0.73106 0.62225 0.76151 0.95675 0.90798 0.05156 0.21025 0.10887 1.17444 0.81407 0.78986 0.15547 0.89794 0.84241 0.79337 0.07035 0.06054 0.14343 1.17439 0.81418 0.77017 0.31986 0.87740 0.85777 0.81934 0.10563 0.06058 0.13035 1.17423 0.81437 0.72872 0.66322 0.91495 0.92392 0.88289 0.20546 0.21583 0.14695 1.17440 0.81429 0.77659 0.42331 0.81246 0.89982 0.85438 0.10174 0.14947 0.20381 0.51317 0.27372 0.50004 0.24138 0.50843 0.22791 0.50297 0.20283 0.51131 0.24869 0.51558 0.28244 0.51223 0.26420 0.51276 0.22677 0.49824 0.19351 0.47897 0.16632 -2.3832 -3.2320 -2.3663 4.6610 -67.1727 -54.1499 -67.7718 3.6161 0.5312 4.7868 -4.1412 8.8816 -4.7404 3.6161 0.5312 4.7868 -47.1893 -4.8970 -24.3937 26.6192 -4.4131 -7.6617 3.3528 -5.3931 -11.6396 12.3299 -2187.8088 -359.1012 -267.7107 -38.2271 -26.2684 9.1284 -55.7419 -16.7263 -98.8582 -364.7591 -401.5767 -103.5262 -0.2361 6.6437 -13.4014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338203 0.000000 3.736842 3.059690 0.000000 4.291744 4.766923 2.269935 0.000000 2.825618 4.458459 3.579733 2.437532 0.000000 2.375724 2.456675 1.423607 2.327388 2.487667 0.000000 2.845700 1.472952 4.532609 6.155616 5.479097 3.829141 0.000000 1.290038 1.395769 2.612189 3.725112 3.072288 1.453364 2.510006 0.000000 2.921688 3.794419 2.244040 1.404292 1.368528 1.422225 5.061835 2.555911 0.000000 3.804524 2.514342 5.321034 6.965527 6.329796 4.722906 1.543915 3.512753 5.923258 0.000000 4.604626 4.381990 1.382514 1.350474 3.503626 2.264114 5.848924 3.691240 2.188214 6.616491 0.000000 3.686141 2.115384 5.008649 6.784388 6.263439 4.482782 1.107844 3.274901 5.769915 2.190446 6.357954 0.000000 2.340727 2.068646 4.955604 6.247228 5.150879 3.978493 1.102913 2.533667 5.005809 2.185699 6.169923 1.788435 0.000000 3.248352 1.020559 2.733691 4.774385 4.968350 2.643509 2.145459 2.100445 4.062066 2.871971 4.113119 2.499305 2.984470 0.000000 4.244672 2.962630 1.017489 3.239473 4.542518 2.190820 4.377540 2.991825 3.236348 5.101364 2.140084 4.696966 4.998296 2.326490 0.000000 3.554311 2.787577 5.270346 6.663943 5.886825 4.555255 2.188600 3.416030 5.595513 1.103574 6.453901 3.105985 2.519352 3.231844 5.211140 0.000000 4.554722 2.810019 5.286830 7.140440 6.866811 4.978277 2.206119 3.984967 6.266041 1.106321 6.598957 2.568183 3.114425 2.761757 4.886398 1.791658 0.000000 4.515211 3.461240 6.382155 7.991629 7.181887 5.724178 2.188255 4.425936 6.888877 1.105571 7.684534 2.518810 2.539632 3.872377 6.154157 1.790672 1.786990 0.000000 5.670081 5.231413 2.175878 2.162780 4.513608 3.306697 6.703387 4.695968 3.243799 7.415917 1.087784 7.135243 7.118282 4.805052 2.568002 7.294664 7.272368 8.497886 0.000000 3.795361 5.467376 4.302183 2.658610 1.015700 3.388383 6.490571 4.085298 2.072002 7.312024 3.928894 7.274822 6.132600 5.942257 5.304463 6.818462 7.846043 8.156362 4.821385 0.000000 2.091574 4.108166 3.996163 3.332529 1.024649 2.675084 4.905163 2.731194 2.044001 5.760926 4.225876 5.720735 4.419653 4.795560 4.860386 5.312979 6.428412 6.516981 5.287638 1.796867 0.000000 2.3105882 0.6297077 0.5174853 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 19176 LenC2= 3521 LenP2D= 12355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.70D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -527.982451556261 -527.837079705093 0.145371851169 -528.116207057849 -0.279127352757 -528.173989363693 -0.057782305843 -528.212632284214 -0.038642920522 -528.215566819311 -0.002934535097 -528.215912661457 -0.000345842146 -528.215988852394 -0.000076190937 -528.215997191584 -0.000008339190 -528.215998271263 -0.000001079679 -528.216053887245 -0.000055615982 -528.216053984995 -0.000000097750 -528.216054012499 -0.000000027504 -528.216054081117 -0.000000068618 -528.216054090758 -0.000000009641 -528.216054090884 -0.000000000126 -528.216054090919 -0.000000000036 -528.216054090926 -0.000000000007 -528.216054091 18 5.260010587047e+02 -2.442204696639e+03 7.834798401429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.37605256e-01 -1.27155665e+00 -9.30985744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008992530 0.064944918 0.031709104 -0.009990406 0.012130188 0.005525928 0.014509393 0.016185623 0.005856859 -0.002135788 -0.004004593 0.000517304 -0.005986792 0.003054827 -0.005796797 0.004259938 0.005392549 0.002276655 0.003195609 -0.002147201 0.010046876 0.008301405 -0.059452983 -0.025984933 -0.001467053 -0.012462004 -0.004352264 -0.003730600 0.004959251 -0.003268070 -0.005661151 0.010105594 0.005113538 -0.000126634 0.002529866 -0.001882950 0.005239408 -0.009304971 -0.006277217 0.003302612 -0.009110063 -0.004823222 -0.006412936 -0.015076944 -0.006640255 0.003289219 0.003143435 -0.001025927 0.000030079 -0.007229227 -0.003549840 -0.005765247 0.000724206 0.001903185 0.001011487 -0.002178779 -0.001558346 0.011386347 0.001856131 0.000214141 -0.004256362 -0.004059821 0.001996230 0.064944918 0.013754070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -528.223896682353 -528.224033148968 -0.000136466614 -528.224014432110 0.000018716858 -528.224036132258 -0.000021700149 -528.224045766400 -0.000009634141 -528.224045135914 0.000000630486 -528.224046009258 -0.000000873344 -528.224046001765 0.000000007493 -528.224046024867 -0.000000023102 -528.224046026007 -0.000000001141 -528.224046026026 -0.000000000019 -528.224046026035 -0.000000000009 -528.224046026 12 5.257793880268e+02 -2.438204936766e+03 7.816552607609e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.722887 -14.062170 -14.022815 -13.995632 -13.988643 -10.000345 -9.965451 -9.965289 -9.932989 -9.931827 -9.890916 -0.944242 -0.928003 -0.842709 -0.831430 -0.790577 -0.697868 -0.671541 -0.592386 -0.576760 -0.543606 -0.535063 -0.525095 -0.471459 -0.443203 -0.431303 -0.408287 -0.402450 -0.392034 -0.381978 -0.366369 -0.343990 -0.332706 -0.322424 -0.307452 -0.294232 -0.232849 -0.223892 -0.210350 -0.203456 -0.165771 -0.050999 0.007341 0.012907 0.072054 0.083268 0.093600 0.099850 0.104590 0.115720 0.130956 0.138675 0.159559 0.163881 0.167936 0.173057 0.179708 0.201682 0.217650 0.227147 0.244159 0.251498 0.255938 0.268760 0.273708 0.282168 0.289075 0.294691 0.316011 0.324681 0.332579 0.356863 0.374650 0.383846 0.395312 0.420370 0.425029 0.432782 0.454189 0.470626 0.473083 0.490689 0.521782 0.527650 0.553241 0.569409 0.577954 0.590447 0.625946 0.645175 0.672168 0.730299 0.757907 0.781056 0.792536 0.811342 0.823075 0.867759 0.870809 0.893623 0.917940 0.939050 0.972420 1.003866 1.046272 1.057875 1.073492 1.095286 1.097112 1.126746 1.140297 1.148999 1.200156 1.272517 1.371044 1.390367 1.437322 1.509120 1.697837 22.320005 22.466103 22.522270 22.586399 22.624194 22.691790 31.451048 31.480850 31.492249 31.561229 41.568245 29.118364 22.045224 22.046219 22.046214 22.047272 15.958290 15.956398 15.955894 15.954412 15.959540 15.957399 1.908827 2.298142 1.990295 2.104692 2.073938 1.645281 1.638208 1.633593 1.621888 1.587653 1.580082 1.500251 1.434716 1.552505 1.489868 1.551679 1.165567 1.108624 1.578634 1.324744 2.019671 1.449782 1.363646 1.146349 1.468297 1.625527 1.919661 2.020645 2.355983 1.685718 1.941572 1.999939 1.328702 1.325145 2.138583 1.290189 1.385882 1.043978 1.659316 1.550831 1.655403 0.879227 1.215347 1.425544 1.364106 1.399988 1.294184 1.180658 1.623826 2.398032 1.144473 1.499727 1.427760 1.373476 1.291130 1.366816 1.680739 1.865395 1.791350 1.461908 2.296532 1.769005 2.331749 2.140015 2.302061 2.141995 2.291041 2.356203 2.292626 2.517652 2.809353 2.808666 2.088908 2.271823 1.956745 2.230218 2.681071 2.217938 2.075090 2.423236 2.679607 2.546039 2.452635 2.686156 2.887533 2.674765 2.640785 2.971949 2.993027 3.015557 2.716221 2.802078 2.916875 2.866611 2.597852 2.608016 2.698395 2.798384 2.604685 2.774367 2.840869 2.631641 2.907234 3.753091 3.582065 3.594572 4.033523 5.165396 57.411208 57.400085 57.408398 57.399046 57.380844 57.388832 80.072298 80.072871 80.073400 80.069647 105.845127 5.257793880268D+02 PT614.500S 2018-01-27T20:56:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C H H H H H H H H H H -0.290185 -0.401012 -0.392757 -0.105609 -0.594736 0.057020 -0.338882 0.258121 0.070335 -0.670529 -0.210286 0.213109 0.258580 0.263656 0.294196 0.240003 0.201981 0.223570 0.260466 0.308254 0.354707 0.00000 -10.00034 -9.96545 -9.96529 -9.93299 -9.93183 -9.89092 -0.94424 -0.92800 -0.84271 -0.83143 -0.79058 -0.69787 -0.67154 -0.59239 -0.57676 -0.54361 -0.53506 -0.52509 -0.47146 -0.44320 -0.43130 -0.40829 -0.40245 -0.39203 -0.38198 -0.36637 -0.34399 -0.33271 -0.32242 -0.30745 -0.29423 -0.23285 -0.22389 -0.21035 -0.20346 -0.16577 -0.05100 0.00734 0.01291 0.07205 0.08327 0.09360 0.09985 0.10459 0.11572 0.13096 0.13868 0.15956 0.16388 0.16794 0.17306 0.17971 0.20168 0.21765 0.22715 0.24416 0.25150 0.25594 0.26876 0.27371 0.28217 0.28908 0.29469 0.31601 0.32468 0.33258 0.35686 0.37465 0.38385 0.39531 0.42037 0.42503 0.43278 0.45419 0.47063 0.47308 0.49069 0.52178 0.52765 0.55324 0.56941 0.57795 0.59045 0.62595 0.64518 0.67217 0.73030 0.75791 0.78106 0.79254 0.81134 0.82308 0.86776 0.87081 0.89362 0.91794 0.93905 0.97242 1.00387 1.04627 1.05787 1.07349 1.09529 1.09711 1.12675 1.14030 1.14900 1.20016 1.27252 1.37104 1.39037 1.43732 1.50912 1.69784 22.32000 22.46610 22.52227 22.58640 22.62419 22.69179 31.45105 31.48085 31.49225 31.56123 41.56825 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 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 -18.72289 -14.06217 -14.02282 -13.99563 -13.98864 -10.00034 -9.96545 -9.96529 -9.93299 -9.93183 -9.89092 -0.94424 -0.92800 -0.84271 -0.83143 -0.79058 -0.69787 -0.67154 -0.59239 -0.57676 -0.54361 -0.53506 -0.52509 -0.47146 -0.44320 -0.43130 -0.40829 -0.40245 -0.39203 -0.38198 -0.36637 -0.34399 -0.33271 -0.32242 -0.30745 -0.29423 -0.23285 -0.22389 -0.21035 -0.20346 -0.16577 -0.05100 0.00734 0.01291 0.07205 0.08327 0.09360 0.09985 0.10459 0.11572 0.13096 0.13868 0.15956 0.16388 0.16794 0.17306 0.17971 0.20168 0.21765 0.22715 0.24416 0.25150 0.25594 0.26876 0.27371 0.28217 0.28908 0.29469 0.31601 0.32468 0.33258 0.35686 0.37465 0.38385 0.39531 0.42037 0.42503 0.43278 0.45419 0.47063 0.47308 0.49069 0.52178 0.52765 0.55324 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13249 0.85926 0.96518 0.87301 1.28767 1.03030 1.06406 0.46777 0.27999 0.37989 1.15916 0.83119 0.82128 0.71172 0.95541 1.02125 1.13234 0.12277 0.23186 0.40771 1.15917 0.83112 0.83088 0.72577 0.98877 1.01075 1.11300 0.12821 0.20521 0.40762 1.15981 0.83032 0.88977 0.74427 1.08656 0.92517 0.90022 0.27217 0.04282 0.24638 1.15904 0.83138 0.81906 0.73091 1.01792 0.99169 1.15063 0.21427 0.24257 0.46195 1.17417 0.81420 0.74262 0.34276 0.91298 0.80963 0.91563 -0.00563 0.01036 0.21049 1.17431 0.81433 0.73251 0.61737 0.76266 0.96010 0.91131 0.04532 0.19962 0.11957 1.17450 0.81410 0.78710 0.18645 0.88778 0.82794 0.78591 0.07528 0.06019 0.14355 1.17439 0.81417 0.77146 0.31098 0.87870 0.85981 0.81956 0.09909 0.03435 0.15141 1.17427 0.81438 0.72770 0.67255 0.90595 0.91881 0.87850 0.19583 0.21496 0.15207 1.17439 0.81428 0.77694 0.42077 0.81945 0.90703 0.84657 0.10206 0.14872 0.20146 0.51500 0.27373 0.50649 0.23147 0.50264 0.22821 0.49438 0.20752 0.50897 0.25107 0.51098 0.29146 0.50901 0.27265 0.51155 0.23153 0.49091 0.19395 0.47064 0.15844 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C H H H H H H H H H H -0.339636 -0.394679 -0.400499 -0.097478 -0.619413 0.072797 -0.337089 0.257189 0.086093 -0.655017 -0.211666 0.211266 0.262045 0.269150 0.298098 0.239957 0.197561 0.218336 0.256920 0.315147 0.370918 0.00000 -8.01496843e-01 -1.51794449e+00 -7.37338509e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0372 -3.8582 -1.8741 4.7485 -66.3988 -54.5917 -67.4314 3.4557 1.6607 4.8961 -3.5915 8.2156 -4.6241 3.4557 1.6607 4.8961 -43.3551 -11.6006 -20.7789 26.5190 -6.4828 -3.6976 5.8632 -4.2177 -10.3602 14.2269 -2203.6575 -381.6029 -243.4775 -28.1880 -20.9970 7.3195 -47.9778 -8.1111 -89.0576 -370.8292 -399.6640 -102.9855 5.1053 10.1515 -4.6334 0 -528.224046 5.015E-9 1.408E-4 -2.6701822,6.1080693,-3.4378871,2.5692111,1.234675,3.6401116 C01 [X(C6H10N4O1)] -0.8014968 -1.5179445 -0.7373385 @ 0.000253131 -0.000143750 -0.000067486 -0.000121834 -0.000197215 0.000245666 0.000127492 0.000198267 0.000015199 0.000075545 0.000192588 0.000052253 -0.000340696 -0.000124338 -0.000158351 0.000113730 0.000050931 0.000046475 -0.000023470 0.000001409 0.000064028 -0.000155971 0.000477362 0.000053250 -0.000037501 -0.000180483 -0.000147085 -0.000006841 0.000094594 0.000004355 -0.000219504 0.000203128 0.000259585 0.000058974 0.000040713 -0.000055876 0.000046951 -0.000025590 -0.000034541 0.000068424 -0.000074199 -0.000150847 -0.000126527 -0.000211247 -0.000085125 0.000050569 0.000048757 -0.000011665 -0.000021188 -0.000123473 -0.000076243 -0.000051396 -0.000007492 0.000035861 -0.000000544 -0.000011206 0.000006370 -0.000034217 -0.000073290 0.000021135 0.000344873 -0.000135466 -0.000016954 144.0904 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000248210 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.0904 0 1 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24888.inp" -scrdir="/scratch/" chk=000248210-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 000248210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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| 0.000487 0.000145 0.104419 0.037594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.790340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.5462105116 130 304 130 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0904 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338204 0.000000 3.736843 3.059690 0.000000 4.291744 4.766923 2.269935 0.000000 2.825618 4.458459 3.579734 2.437532 0.000000 2.375724 2.456675 1.423608 2.327388 2.487667 0.000000 2.845700 1.472952 4.532609 6.155615 5.479098 3.829141 0.000000 1.290039 1.395770 2.612189 3.725112 3.072289 1.453364 2.510007 0.000000 2.921689 3.794420 2.244040 1.404291 1.368529 1.422225 5.061836 2.555911 0.000000 3.804524 2.514341 5.321034 6.965527 6.329796 4.722906 1.543916 3.512753 5.923258 0.000000 4.604627 4.381990 1.382514 1.350474 3.503626 2.264114 5.848924 3.691239 2.188213 6.616491 0.000000 3.686141 2.115384 5.008648 6.784387 6.263439 4.482781 1.107844 3.274901 5.769914 2.190446 6.357953 0.000000 2.340727 2.068647 4.955604 6.247228 5.150880 3.978494 1.102913 2.533668 5.005809 2.185699 6.169923 1.788435 0.000000 3.248353 1.020558 2.733691 4.774384 4.968350 2.643509 2.145459 2.100446 4.062066 2.871971 4.113119 2.499304 2.984470 0.000000 4.244672 2.962630 1.017489 3.239473 4.542519 2.190820 4.377540 2.991825 3.236348 5.101364 2.140084 4.696965 4.998296 2.326490 0.000000 3.554311 2.787577 5.270345 6.663942 5.886825 4.555254 2.188600 3.416030 5.595514 1.103574 6.453900 3.105985 2.519352 3.231844 5.211139 0.000000 4.554722 2.810019 5.286830 7.140439 6.866811 4.978277 2.206119 3.984967 6.266041 1.106321 6.598956 2.568183 3.114426 2.761757 4.886398 1.791657 0.000000 4.515210 3.461239 6.382155 7.991628 7.181887 5.724178 2.188255 4.425936 6.888877 1.105571 7.684533 2.518810 2.539632 3.872377 6.154157 1.790672 1.786990 0.000000 5.670081 5.231412 2.175878 2.162779 4.513608 3.306697 6.703387 4.695968 3.243798 7.415917 1.087784 7.135242 7.118282 4.805052 2.568002 7.294663 7.272367 8.497885 0.000000 3.795362 5.467377 4.302184 2.658610 1.015701 3.388383 6.490572 4.085299 2.072002 7.312025 3.928894 7.274822 6.132601 5.942258 5.304464 6.818463 7.846044 8.156362 4.821385 0.000000 2.091575 4.108167 3.996164 3.332529 1.024649 2.675084 4.905163 2.731194 2.044001 5.760926 4.225876 5.720735 4.419653 4.795561 4.860387 5.312979 6.428413 6.516981 5.287638 1.796868 0.000000 C6H10N4O 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 0 144.0904 AuxInfo=1/0/N:10,7,11,6,9,8,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,10.2,11.1/rA:21O1NNN2NC3CC3C3CC3HHHHHHHHHH/rB:;;;;s3;s2;s1s2s6;s4s5s6;s7;s3s4;s7;s7;s2;s3;s10;s10;s10;s11;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3105876 0.6297077 0.5174853 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= 3741 NPrTT= 19176 LenC2= 3521 LenP2D= 12355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.70D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -527.989214373594 -528.010131205931 -0.020916832337 -528.043966265042 -0.033835059111 -527.771108598643 0.272857666400 -528.211752763571 -0.440644164929 -528.218452988972 -0.006700225401 -528.223320343430 -0.004867354458 -528.224008036767 -0.000687693337 -528.224040100768 -0.000032064001 -528.224051194707 -0.000011093939 -528.224052017580 -0.000000822873 -528.224044754913 0.000007262667 -528.224044688190 0.000000066723 -528.224044922604 -0.000000234414 -528.224044972180 -0.000000049577 -528.224044983042 -0.000000010862 -528.224044983319 -0.000000000277 -528.224044983358 -0.000000000039 -528.224044983368 -0.000000000010 -528.224044983361 0.000000000006 -528.224044983 20 5.257793324242e+02 -2.438204669215e+03 7.816550812957e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387153. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 3.36D+02 1.52D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 1.07D+02 2.01D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 2.91D-01 6.25D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 3.33D-04 1.97D-03. 40 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 5.01D-08 2.67D-05. 5 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 5.74D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 1.24D-15 3.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.752 -3.382 105.371 -6.775 1.844 53.466 255.306 -14.503 222.927 -22.741 6.736 79.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT617S 2018-01-27T20:59:36.000+01:00 -18.72289 -14.06218 -14.02281 -13.99563 -13.98865 -10.00035 -9.96545 -9.96529 -9.93300 -9.93183 -9.89092 -0.94424 -0.92800 -0.84271 -0.83143 -0.79058 -0.69787 -0.67154 -0.59239 -0.57676 -0.54361 -0.53506 -0.52510 -0.47146 -0.44320 -0.43130 -0.40829 -0.40246 -0.39204 -0.38198 -0.36637 -0.34399 -0.33271 -0.32243 -0.30746 -0.29423 -0.23285 -0.22390 -0.21035 -0.20346 -0.16577 -0.05100 0.00733 0.01290 0.07205 0.08326 0.09359 0.09984 0.10460 0.11572 0.13095 0.13867 0.15956 0.16387 0.16793 0.17306 0.17970 0.20169 0.21760 0.22714 0.24415 0.25149 0.25589 0.26873 0.27365 0.28213 0.28908 0.29471 0.31601 0.32464 0.33259 0.35686 0.37466 0.38384 0.39531 0.42037 0.42502 0.43275 0.45421 0.47054 0.47307 0.49069 0.52179 0.52763 0.55322 0.56937 0.57794 0.59044 0.62594 0.64517 0.67217 0.73029 0.75792 0.78104 0.79253 0.81133 0.82309 0.86777 0.87081 0.89362 0.91795 0.93903 0.97242 1.00386 1.04626 1.05787 1.07349 1.09529 1.09711 1.12671 1.14029 1.14898 1.20014 1.27252 1.37098 1.39039 1.43728 1.50917 1.69782 22.32000 22.46609 22.52227 22.58640 22.62419 22.69178 31.45104 31.48085 31.49225 31.56123 41.56824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N N C C C C C C H H H H H H H H H H -0.339609 -0.394625 -0.400326 -0.097379 -0.619503 0.072599 -0.336996 0.257120 0.086155 -0.655047 -0.211786 0.211252 0.262020 0.269141 0.298100 0.239972 0.197563 0.218335 0.256944 0.315149 0.370921 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N N N C C C C C C -0.339609 -0.125484 -0.102226 -0.097379 0.066566 0.072599 0.136275 0.257120 0.086155 0.000822 0.045159 0.00000 8.63225767e-01 -1.65590247e+00 -5.84277156e-02 1.43752079e+02 -3.38225596e+00 1.05370968e+02 -6.77471551e+00 1.84405098e+00 5.34659970e+01 -14.0832 -1.6044 -0.0006 -0.0005 -0.0002 10.6403 14.0341 60.0604 71.6394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.4795 60.0076 71.5662 136.6871 174.2318 217.0588 272.3925 294.2482 325.8575 386.4157 424.1665 429.6431 436.5770 501.2959 521.0018 604.0194 658.9690 673.9621 700.6052 745.5917 751.6366 789.8521 831.0870 884.4421 911.1460 979.9181 1036.0339 1081.8646 1114.4625 1132.5744 1167.8349 1184.8503 1273.2720 1280.2724 1320.5556 1349.7119 1370.3305 1385.7160 1426.3873 1453.1503 1464.3391 1472.4562 1477.7095 1487.1331 1547.2683 1578.6491 1631.8184 2980.0539 2989.0513 3065.0201 3084.7928 3097.9777 3235.7157 3462.9610 3551.9461 3604.0492 3677.9690 2.5529 4.8377 3.2556 2.7553 6.0935 1.2628 3.1182 4.3007 2.9468 1.6740 1.3343 4.4331 2.1472 3.1093 1.4874 2.5448 1.1018 7.6664 4.5803 5.4905 1.9278 1.5204 2.1393 2.1699 6.7068 2.4190 2.8056 1.9970 1.6422 1.6896 3.1209 2.3625 2.2773 1.2444 2.4364 1.7416 1.9125 1.2189 3.3639 1.6158 1.5015 1.1652 1.1317 1.6020 2.3704 2.2581 5.2625 1.0366 1.0667 1.0976 1.0963 1.1013 1.0984 1.0508 1.0768 1.0815 1.0990 0.0000 0.0103 0.0098 0.0303 0.1090 0.0351 0.1363 0.2194 0.1844 0.1473 0.1414 0.4821 0.2411 0.4604 0.2379 0.5470 0.2819 2.0517 1.3246 1.7983 0.6417 0.5589 0.8706 1.0000 3.2805 1.3686 1.7743 1.3771 1.2017 1.2769 2.5078 1.9541 2.1753 1.2018 2.5033 1.8693 2.1160 1.3790 4.0324 2.0103 1.8970 1.4884 1.4560 2.0874 3.3435 3.3156 8.2564 5.4237 5.6151 6.0753 6.1466 6.2277 6.7760 7.4246 8.0043 8.2769 8.7594 0.4024 2.3876 0.5392 0.6861 1.6446 4.3342 2.7770 6.2993 13.7829 37.5233 139.7292 5.8889 7.1980 44.7889 251.1439 20.8721 67.6717 6.5812 0.7094 17.9244 5.2042 36.5241 13.1940 19.8608 9.1599 10.8931 8.7467 8.0079 15.5548 11.2753 108.9567 22.6865 27.8381 38.7352 120.9785 17.3194 104.8102 15.0893 41.3302 94.8411 22.0897 17.7595 19.0159 75.0694 304.6154 96.7830 490.5238 33.0804 64.8283 18.6308 34.0155 32.5918 2.9362 57.7567 10.3315 30.9671 86.1249 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 -0.05 -0.03 -0.01 -0.07 -0.03 -0.03 -0.01 -0.09 0.01 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