Gaussian 09 GINC-KIMIK2030 CBGUSER 000237526 EM64L-G09RevD.01 9-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 154.1051 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,5,8,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.2,4.2,9.1,10.1/rA:25ONN1N1CCCCCCC2C2HHHHHHHHHHHHH/rB:;;;s2;s2;s2;s1s5;s6;s7;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20478.inp" -scrdir="/scratch/" chk=000237526.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 000237526 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 25 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 11 21 22 12 23 24 1.4426 0.9754 1.4946 1.4963 1.4963 1.1555 1.1555 1.538 1.1132 1.1118 1.544 1.1114 1.1137 1.5438 1.1118 1.113 1.1031 1.1036 1.4514 1.1176 1.1151 1.4513 1.1174 1.1159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 6 2 2 2 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 1 1 1 5 5 19 6 6 6 11 11 21 7 7 7 12 12 23 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 110.2299 111.8785 112.0514 112.0271 107.6773 111.1332 114.1971 108.6482 109.7809 105.2998 107.6905 113.5313 109.8748 110.3078 109.244 106.1456 107.6293 113.4273 109.9614 110.2389 109.2925 106.2522 103.1776 109.2037 109.5238 112.7043 112.1075 109.878 111.0555 109.6294 110.6461 110.2748 110.1442 104.9214 111.0751 109.7005 110.5237 110.3207 110.1657 104.8833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 3 4 3 4 11 12 11 12 9 10 9 10 16 18 16 18 -1 -1 -2 -2 180.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1227 180.1671 180.1558 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 25 25 25 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 19 20 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 24 178.3342 -61.5782 58.7881 -88.6524 152.4666 33.5304 144.5698 25.6889 -93.2474 147.3061 -90.2669 28.4139 -85.903 36.5239 155.2047 -84.3649 37.8631 156.6716 148.9376 -88.8344 29.9742 -178.495 63.8489 -60.7471 -58.0357 -175.6918 59.7122 56.6301 -61.026 174.378 -175.5544 -53.4453 61.8023 60.0519 -177.8391 -62.5914 -56.2594 65.8497 -178.9027 -175.6957 -53.4675 61.7055 60.1241 -177.6476 -62.4746 -56.3051 65.9232 -178.9038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4501 LenP2D= 15410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.74D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00231 0.00253 0.00281 0.00415 0.00420 0.01077 0.01215 0.01597 0.04026 0.04123 0.04518 0.04771 0.05172 0.05270 0.05429 0.05464 0.05509 0.05741 0.05980 0.06045 0.06122 0.07821 0.07973 0.08760 0.08993 0.09191 0.10747 0.12551 0.12624 0.12827 0.13356 0.15786 0.16003 0.16106 0.16287 0.16792 0.19402 0.19584 0.20919 0.21925 0.22085 0.23105 0.23176 0.24005 0.27882 0.28167 0.28739 0.30716 0.31820 0.31881 0.32007 0.32080 0.32215 0.32264 0.32322 0.32364 0.32444 0.32598 0.33051 0.33288 0.33367 0.34478 0.37919 0.38080 0.43208 0.52457 1.19054 1.30775 RFO step: Lambda=-2.11216126D-07. 1 2 3 0.00222426 0.00000281 0.00000000 0.00000181 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.77800 1.86946 2.80506 2.79254 2.79066 2.25508 2.25507 2.90202 2.08798 2.10277 2.94457 2.10537 2.08647 2.94387 2.10524 2.08787 2.10075 2.09723 2.78251 2.08889 2.09098 2.78220 2.08895 2.09077 1.91797 1.99929 2.00336 2.00202 1.94734 1.90929 1.96100 1.88588 1.89790 1.85893 1.93727 1.96455 1.89747 1.90590 1.89366 1.86225 1.93351 1.96267 1.90517 1.90479 1.89334 1.86185 1.84402 1.93859 1.95077 1.92658 1.91164 1.89219 1.96135 1.90021 1.92188 1.91326 1.89818 1.86659 1.96251 1.90179 1.91737 1.91382 1.89963 1.86627 3.11994 3.12106 3.13540 3.13711 3.14139 -1.05242 1.06338 -1.46966 2.72777 0.66709 2.44315 0.35740 -1.70329 2.48498 -1.65590 0.40339 -1.42723 0.71508 2.77436 -1.40009 0.73666 2.79933 2.51394 -1.63250 0.43017 3.11101 1.01374 -1.06841 -1.07263 3.11329 1.03114 0.93846 -1.15881 3.04222 -3.14071 -1.01775 1.02350 0.96662 3.08958 -1.15235 -1.05684 1.06613 3.10738 3.13204 -1.02560 1.01362 0.96193 3.08747 -1.15650 -1.06028 1.06527 3.10448 0.00001 0.00005 -0.00004 -0.00002 -0.00003 0.00018 0.00018 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00006 -0.00004 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00003 0.00003 0.00005 0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00002 0.00004 0.00002 -0.00003 0.00002 -0.00004 -0.00002 0.00004 0.00001 -0.00002 -0.00009 0.00002 0.00062 0.00064 0.00009 0.00003 0.00007 -0.00050 -0.00052 -0.00051 -0.00062 -0.00065 -0.00064 -0.00044 -0.00045 -0.00046 -0.00030 -0.00031 -0.00032 -0.00025 -0.00026 -0.00026 -0.00038 -0.00039 -0.00039 0.00014 0.00019 0.00015 0.00018 0.00023 0.00019 0.00018 0.00022 0.00019 0.00026 0.00030 0.00024 0.00027 0.00031 0.00025 0.00024 0.00028 0.00022 0.00029 0.00033 0.00027 0.00030 0.00034 0.00028 0.00028 0.00032 0.00026 0.00004 0.00008 0.00002 0.00011 0.00007 0.00017 0.00016 -0.00002 0.00001 -0.00015 0.00005 -0.00005 -0.00004 -0.00005 -0.00002 -0.00010 0.00002 -0.00001 -0.00012 0.00000 -0.00002 -0.00011 0.00000 -0.00003 -0.00002 -0.00018 0.00000 -0.00006 -0.00041 0.00008 -0.00025 0.00025 0.00020 0.00018 -0.00012 -0.00010 -0.00023 0.00018 -0.00003 0.00031 -0.00028 -0.00007 -0.00040 0.00033 0.00010 0.00034 0.00027 0.00020 0.00005 -0.00023 -0.00032 0.00001 0.00020 -0.00032 -0.00003 0.00020 -0.00011 0.00006 0.00028 -0.00032 -0.00004 0.00001 -0.00004 0.00010 0.00044 0.00020 0.00287 -0.00322 0.00088 0.00088 0.00108 -0.00277 -0.00287 -0.00299 -0.00248 -0.00258 -0.00270 0.00051 0.00058 0.00075 0.00025 0.00032 0.00049 0.00106 0.00124 0.00136 0.00140 0.00158 0.00171 0.00026 -0.00002 0.00031 0.00027 -0.00001 0.00031 0.00071 0.00043 0.00075 -0.00064 -0.00048 -0.00061 -0.00056 -0.00040 -0.00053 -0.00101 -0.00085 -0.00098 -0.00021 -0.00023 -0.00032 -0.00017 -0.00019 -0.00028 -0.00081 -0.00083 -0.00092 0.00001 0.00007 0.00001 0.00010 0.00009 0.00018 0.00017 0.00001 0.00001 -0.00016 0.00006 -0.00005 -0.00005 -0.00005 -0.00002 -0.00010 0.00003 -0.00001 -0.00016 0.00000 -0.00002 -0.00015 0.00001 -0.00002 -0.00005 -0.00015 0.00006 -0.00004 -0.00042 0.00011 -0.00027 0.00026 0.00022 0.00016 -0.00011 -0.00011 -0.00026 0.00017 0.00000 0.00032 -0.00028 -0.00007 -0.00041 0.00033 0.00011 0.00035 0.00026 0.00019 0.00006 -0.00027 -0.00031 0.00005 0.00021 -0.00035 -0.00005 0.00024 -0.00010 0.00004 0.00030 -0.00035 -0.00006 0.00005 -0.00002 0.00008 0.00034 0.00021 0.00349 -0.00258 0.00097 0.00091 0.00115 -0.00327 -0.00339 -0.00350 -0.00310 -0.00323 -0.00333 0.00007 0.00013 0.00030 -0.00005 0.00001 0.00018 0.00081 0.00098 0.00111 0.00103 0.00120 0.00132 0.00040 0.00017 0.00046 0.00045 0.00021 0.00051 0.00088 0.00065 0.00094 -0.00038 -0.00018 -0.00037 -0.00029 -0.00009 -0.00028 -0.00077 -0.00057 -0.00076 0.00008 0.00010 -0.00005 0.00013 0.00015 0.00001 -0.00053 -0.00051 -0.00065 2.77801 1.86953 2.80507 2.79264 2.79075 2.25526 2.25524 2.90203 2.08799 2.10261 2.94462 2.10532 2.08642 2.94381 2.10521 2.08776 2.10077 2.09722 2.78234 2.08890 2.09096 2.78205 2.08896 2.09075 1.91792 1.99914 2.00342 2.00198 1.94692 1.90940 1.96072 1.88614 1.89812 1.85909 1.93716 1.96444 1.89721 1.90607 1.89366 1.86257 1.93324 1.96260 1.90475 1.90511 1.89345 1.86221 1.84428 1.93877 1.95083 1.92631 1.91133 1.89224 1.96156 1.89986 1.92183 1.91350 1.89808 1.86663 1.96280 1.90144 1.91731 1.91388 1.89960 1.86635 3.12028 3.12127 3.13889 3.13453 -3.14083 -1.05151 1.06453 -1.47293 2.72438 0.66359 2.44005 0.35417 -1.70662 2.48505 -1.65577 0.40369 -1.42728 0.71509 2.77454 -1.39928 0.73764 2.80043 2.51497 -1.63130 0.43149 3.11141 1.01391 -1.06795 -1.07218 3.11350 1.03164 0.93934 -1.15816 3.04316 -3.14110 -1.01793 1.02313 0.96632 3.08949 -1.15263 -1.05761 1.06556 3.10662 3.13212 -1.02550 1.01357 0.96206 3.08762 -1.15649 -1.06080 1.06476 3.10383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000030 0.008613 0.002225 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.757222e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 8 25 5 6 7 11 12 8 13 14 9 15 16 10 17 18 19 20 11 21 22 12 23 24 1.4701 0.9893 1.4844 1.4777 1.4768 1.1933 1.1933 1.5357 1.1049 1.1127 1.5582 1.1141 1.1041 1.5578 1.114 1.1049 1.1117 1.1098 1.4724 1.1054 1.1065 1.4723 1.1054 1.1064 -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 = 0.0002|-DE/DX = 0.0|-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 A38 A39 A40 8 5 5 6 2 2 2 8 8 13 2 2 2 9 9 15 2 2 2 10 10 17 1 1 1 5 5 19 6 6 6 11 11 21 7 7 7 12 12 23 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 25 6 7 7 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 5 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 109.8917 114.5506 114.7843 114.7074 111.5746 109.3941 112.3568 108.0531 108.7417 106.5086 110.9975 112.5604 108.7173 109.2001 108.4986 106.6991 110.7822 112.4528 109.1581 109.1362 108.4806 106.6762 105.6545 111.0729 111.7711 110.3847 109.5287 108.4146 112.3768 108.8742 110.1156 109.6217 108.7575 106.9479 112.4433 108.9644 109.8572 109.654 108.8406 106.9296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 3 4 3 11 12 11 9 10 9 16 18 16 -1 -1 -2 178.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 178.8236 179.6454 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 25 25 25 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 19 20 8 13 14 8 13 14 9 15 16 9 15 16 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 11 21 22 11 21 22 11 21 22 12 23 24 12 23 24 12 23 -180.0116 -60.2992 60.9274 -84.2054 156.29 38.2213 139.9821 20.4774 -97.5912 142.3787 -94.876 23.1124 -81.7743 40.971 158.9594 -80.2191 42.2075 160.3896 144.0382 -93.5351 24.647 178.2478 58.0833 -61.2154 -61.457 178.3784 59.0797 53.7695 -66.395 174.3063 -179.9497 -58.3126 58.6425 55.383 177.0202 -66.0248 -60.5524 61.0848 178.0398 179.4529 -58.7625 58.076 55.1144 176.899 -66.2624 -60.7493 61.0353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 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2.467504 2.987082 2.930203 3.847459 0.000000 5.761201 2.114804 5.078612 3.619096 3.408026 2.526161 1.104852 4.574151 2.870892 2.176853 4.023330 2.767258 3.597887 3.891660 2.486302 3.597821 1.779946 0.000000 2.138232 2.750447 5.513386 7.361438 2.187103 2.984066 4.175886 1.111667 3.722851 4.725070 4.615953 6.179232 3.083762 2.552881 3.922806 2.369375 4.690322 4.828307 0.000000 2.145450 2.761112 6.633945 6.323727 2.174727 3.719731 3.790959 1.109808 4.327535 3.731938 5.566269 5.151682 2.475229 3.086172 4.681009 3.599955 4.370623 4.633924 1.801923 0.000000 5.252225 2.731461 3.213143 6.540478 3.805329 2.182717 3.644384 3.819750 1.105394 4.251215 2.117336 5.478122 4.651681 4.364914 3.099582 2.503297 4.613799 3.503257 3.301567 3.790321 0.000000 6.202028 2.753785 3.203970 5.495704 4.194283 2.199601 2.949171 4.789041 1.106500 3.728608 2.107186 4.606496 4.845055 4.685338 2.571339 3.096802 3.867455 2.305152 4.543335 4.797461 1.777448 0.000000 5.382731 2.731450 6.441966 3.212956 3.630865 3.819265 2.183589 4.178997 3.828454 1.105424 5.263487 2.117628 3.513659 4.618086 4.409406 4.636819 3.099474 2.504105 4.667304 3.633193 3.713364 3.342138 0.000000 4.444903 2.740352 7.415338 3.204933 2.915685 4.180342 2.195866 3.620617 4.786866 1.106388 6.236518 2.108024 2.295299 3.862178 4.681498 4.809453 2.567781 3.094556 4.460463 3.197746 4.738685 4.556026 1.777172 0.000000 0.989275 4.498190 7.903320 8.297879 3.276604 5.152473 5.641213 2.032080 6.072869 5.838067 7.025995 7.176397 3.530030 3.493939 5.941798 4.575047 5.876543 6.559025 2.419333 2.432404 5.627323 6.780032 5.966622 5.132096 0.000000 0.7370675 0.5141145 0.3181272 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4490 LenP2D= 15343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.79D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 141 141 141 141 142 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -551.122759323744 -551.120590454526 0.002168869218 -551.255559264353 -0.134968809828 -551.273935623151 -0.018376358798 -551.313605295227 -0.039669672076 -551.315283626847 -0.001678331619 -551.315327063673 -0.000043436826 -551.315328257959 -0.000001194286 -551.315296733933 0.000031524026 -551.315296774389 -0.000000040456 -551.315296800999 -0.000000026610 -551.315296869559 -0.000000068560 -551.315296874238 -0.000000004679 -551.315296874333 -0.000000000095 -551.315296874353 -0.000000000020 -551.315296874350 0.000000000003 -551.315296874 16 5.489213385867e+02 -2.580933571735e+03 8.323221537171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51136816e-01 -1.57564956e+00 6.29503309e-01 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 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005609363 -0.014997378 -0.013058477 0.000666381 0.004541306 -0.023249512 -0.078322372 0.030380124 -0.017705775 0.065406918 0.053507339 -0.014826553 -0.000156295 0.001433741 0.013403959 0.002386144 -0.007236602 0.006378074 -0.008000747 0.000781682 0.006577859 0.005334890 -0.002293757 -0.007467795 0.008421143 -0.000531205 0.009469666 -0.004299519 -0.008380159 0.008868749 0.066273445 -0.021799120 0.018316093 -0.051940214 -0.047513340 0.015531798 -0.004494919 0.002120429 0.004007380 -0.002291879 0.001716772 0.000972745 0.001620583 0.000633098 -0.000695173 0.005041774 0.002989163 0.002417079 -0.000493022 -0.001573531 -0.000549194 0.000567418 -0.004970701 0.001670142 -0.003957192 0.007815132 0.001558332 0.001092685 0.008352338 0.002292997 -0.001270975 0.001141591 -0.007766760 -0.004190510 -0.002696437 -0.002587254 0.001367854 0.001376905 -0.007570580 -0.000685099 0.005651759 -0.002214769 -0.003685854 -0.010449151 0.006226970 0.078322372 0.019169533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -551.327203685564 -551.327246714848 -0.000043029285 -551.327245079259 0.000001635590 -551.327247207808 -0.000002128549 -551.327232481478 0.000014726330 -551.327232390920 0.000000090558 -551.327232581182 -0.000000190262 -551.327232620600 -0.000000039418 -551.327232645604 -0.000000025004 -551.327232645693 -0.000000000089 -551.327232645724 -0.000000000031 -551.327232645722 0.000000000002 -551.327232646 12 5.484957243888e+02 -2.566748645510e+03 8.254388682608e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775836 -14.023311 -14.023036 -14.022990 -9.961718 -9.961004 -9.960431 -9.958711 -9.958378 -9.958351 -9.957823 -9.943397 -0.941937 -0.872908 -0.845946 -0.844909 -0.749138 -0.733197 -0.686672 -0.630116 -0.595012 -0.544112 -0.492045 -0.488358 -0.474939 -0.458183 -0.455165 -0.437408 -0.413641 -0.407892 -0.401192 -0.377227 -0.370527 -0.353091 -0.344526 -0.337368 -0.309595 -0.308571 -0.302268 -0.298340 -0.297448 -0.296352 -0.294852 -0.235598 -0.195873 -0.027293 -0.022059 -0.019479 -0.017933 0.014881 0.050561 0.053163 0.058297 0.075120 0.089734 0.097951 0.104034 0.113831 0.118072 0.121320 0.130354 0.139348 0.147809 0.157875 0.160461 0.166142 0.181421 0.186406 0.207071 0.212397 0.215855 0.219877 0.220640 0.258036 0.261886 0.269936 0.279564 0.295448 0.298843 0.316099 0.332373 0.335719 0.340549 0.345324 0.381682 0.391939 0.397024 0.399658 0.402721 0.420874 0.424348 0.432792 0.462033 0.469614 0.489878 0.512980 0.528356 0.592568 0.614439 0.618817 0.623680 0.631486 0.646760 0.731341 0.741326 0.759372 0.808365 0.816107 0.828525 0.858654 0.864608 0.877050 0.894857 0.901872 0.938038 0.950221 0.976593 1.007865 1.024006 1.043447 1.053885 1.074376 1.086234 1.125128 1.155252 1.193754 1.194991 1.275607 1.289381 1.292266 1.353913 1.403641 1.507534 1.623216 22.407186 22.438906 22.479462 22.539027 22.566002 22.599410 22.618770 22.634245 31.470030 31.474753 31.514570 41.458237 29.119241 22.047949 22.049500 22.047958 15.959897 15.958841 15.958894 15.950562 15.950178 15.955989 15.956307 15.957726 2.541156 1.736836 2.208648 2.219583 1.483619 1.527386 1.614263 1.534248 1.593924 1.364798 1.230747 1.239850 1.493902 1.200956 1.127412 1.081021 1.300168 1.348977 1.289404 1.262440 1.352297 1.198603 1.386395 1.278346 1.959543 1.954080 1.565094 1.451559 1.506373 1.469421 1.906707 2.167463 1.739603 1.773461 1.790039 1.703403 1.730177 1.493379 1.183649 1.369807 1.095865 1.198088 1.170521 1.403248 1.607509 1.609558 1.510318 1.328231 1.248179 1.265844 1.417132 1.648372 1.559930 1.517305 1.486881 1.573371 1.132071 1.492371 1.485314 1.365715 1.471733 1.277587 1.559881 1.613897 1.434234 1.480899 1.378970 1.945610 1.723663 1.456302 2.009661 1.763973 1.997456 1.908419 2.218914 1.621717 2.071884 2.327967 1.539461 1.390979 1.752090 1.500798 1.866120 1.961727 1.785922 2.386049 2.030588 2.057783 2.011726 1.943083 2.276672 2.547012 2.464010 2.913807 3.552362 2.634257 3.034377 3.349599 3.381155 3.199464 3.130498 3.103138 2.985364 2.959034 3.143453 2.581442 2.932359 2.613470 2.621452 2.494596 2.690337 2.738214 2.748086 2.778864 2.766846 3.257411 3.762822 3.719138 3.059279 2.989541 3.877166 4.556284 57.414186 57.418038 57.407078 57.394827 57.404198 57.385444 57.382688 57.381540 80.063064 80.061163 80.070074 105.852883 5.484957243888D+02 PT1228.600S Tue Jan 9 23:40:06 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C H H H H H H H H H H H H H -0.443138 -0.121301 0.017195 0.017517 -0.371235 -0.381995 -0.376164 -0.328252 -0.423733 -0.427257 -0.171355 -0.172297 0.228809 0.236656 0.231935 0.239004 0.236529 0.228717 0.197149 0.207790 0.263101 0.247859 0.262643 0.252390 0.349434 0.00000 -9.96100 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-0.20881 0.37858 0.65433 -0.61674 -0.36611 0.43222 0.10681 0.37194 0.29088 -0.19749 0.34570 -0.00559 -0.02378 -0.06292 0.14222 -0.18140 0.11648 -0.00669 -0.15419 0.10470 0.11664 0.10358 -0.04225 -0.07084 0.03763 0.22395 0.18830 -0.16521 -0.00124 -0.03382 0.23267 0.09371 -0.01484 0.21703 -0.03794 -0.40015 0.28178 -0.16044 -0.01504 0.02140 0.12290 -0.14369 0.14135 -0.06916 -0.00475 0.00560 -0.02519 -0.04268 0.13432 0.23535 -0.26734 0.06110 0.30364 0.31562 -0.47605 0.75225 -1.55256 -0.49874 -0.81434 0.45447 0.15550 -0.25428 0.07205 -0.17418 0.05909 -0.02349 -0.05188 -0.01513 -0.05420 -0.20499 -0.20321 -0.06993 0.15844 -0.28766 0.00672 -0.05386 -0.18115 -0.09514 0.11043 0.06055 -0.02547 -0.00281 -0.03905 -0.00003 0.00184 -0.03507 -0.00972 -0.00058 0.00204 0.00090 -0.00115 -0.04318 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 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 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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|24 H 1S|2S|25 H 1S|2S 1.13236 0.85951 0.94462 0.91699 1.31102 0.95494 1.16910 0.50677 0.21574 0.43992 1.15928 0.83106 0.81696 0.74600 0.89384 0.89972 1.24472 0.03269 0.04510 0.44835 1.16045 0.82962 0.95450 0.74853 1.01777 0.85982 0.82892 0.17368 0.21370 0.22456 1.16045 0.82962 0.95448 0.74857 0.97257 0.90732 0.82664 0.18304 0.20413 0.22456 1.17433 0.81420 0.73593 0.62622 0.94648 0.78309 0.90494 0.20780 0.01878 0.15547 1.17435 0.81424 0.73436 0.64147 0.82088 0.91016 0.89130 0.07949 0.15839 0.15321 1.17435 0.81424 0.73438 0.64221 0.82650 0.89605 0.90027 0.05203 0.16900 0.16271 1.17445 0.81422 0.74878 0.60173 0.94442 0.72202 0.90471 0.20822 0.03532 0.15970 1.17426 0.81419 0.73116 0.63040 0.84936 0.91814 0.92009 0.10157 0.13564 0.14030 1.17426 0.81418 0.73104 0.63246 0.85217 0.91268 0.92346 0.07031 0.16101 0.14732 1.17467 0.81383 0.78739 0.33802 0.91192 0.80285 0.78573 0.12686 0.20250 0.20858 1.17467 0.81383 0.78721 0.33890 0.88337 0.83368 0.78356 0.14847 0.17907 0.21056 0.51521 0.25697 0.51172 0.25348 0.51224 0.25867 0.51540 0.24685 0.51208 0.25388 0.51614 0.25586 0.51640 0.29172 0.51423 0.28281 0.50293 0.23530 0.50577 0.24644 0.50303 0.23561 0.50522 0.24257 0.48848 0.15935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C H H H H H H H H H H H H H -0.450968 -0.117721 -0.011551 -0.011370 -0.367236 -0.377859 -0.371742 -0.313565 -0.415101 -0.418892 -0.152341 -0.153308 0.227824 0.234801 0.229092 0.237756 0.234037 0.228007 0.191886 0.202959 0.261771 0.247784 0.261361 0.252213 0.352163 0.00000 -2.06731004e-01 -1.55737966e+00 7.45137862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5255 -3.9585 1.8940 4.4196 -113.5107 -78.9655 -69.1093 3.5535 -0.9657 -6.0496 -26.3155 8.2297 18.0858 3.5535 -0.9657 -6.0496 1.2134 -33.5105 -7.9686 -13.7519 -115.8585 3.1326 0.4827 3.7926 32.4157 1.9175 -3612.3274 -1516.2599 -195.5858 39.0084 -16.0375 131.9242 -185.6229 -9.0018 -31.1572 -946.7521 -443.3378 -300.4107 -7.5211 -22.8650 9.3136 0 -551.3272326 5.79E-9 5.076E-5 -19.5649393,6.1185696,13.4463697,2.6419564,-0.7180016,-4.4976942 C01 [X(C8H13N3O1)] -0.206731 -1.5573797 0.7451379 @ 0.000040970 0.000013288 -0.000019500 -0.000008767 -0.000006372 0.000070155 -0.000176215 0.000056294 -0.000011821 0.000150304 0.000083693 -0.000042989 -0.000005381 -0.000015818 -0.000049666 0.000005334 0.000003751 -0.000083340 0.000038454 0.000002254 -0.000042416 -0.000013317 -0.000013856 -0.000008743 -0.000037655 -0.000002938 0.000060536 0.000007470 -0.000028799 0.000004756 0.000213542 -0.000031447 -0.000007964 -0.000163033 -0.000084259 0.000068861 -0.000004983 0.000023411 -0.000007113 0.000000497 0.000031762 0.000028738 0.000011229 -0.000007392 0.000000098 0.000030847 -0.000004546 0.000034037 -0.000015296 -0.000001579 -0.000014744 -0.000027456 -0.000049352 0.000035126 0.000000333 0.000019202 0.000010928 0.000011069 0.000019032 -0.000006588 0.000006174 -0.000019906 -0.000017432 -0.000024971 0.000002453 -0.000006326 -0.000008566 0.000018533 -0.000012734 0.000002327 0.000020788 -0.000006516 -0.000032909 -0.000028197 0.000024657 154.1051 AuxInfo=1/0/N:9,10,11,12,6,7,5,8,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.2,4.2,9.1,10.1/rA:25ONN1N1CCCCCCC2C2HHHHHHHHHHHHH/rB:;;;s2;s2;s2;s1s5;s6;s7;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000237526 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:9,10,11,12,6,7,5,8,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.2,4.2,9.1,10.1/rA:25ONN1N1CCCCCCC2C2HHHHHHHHHHHHH/rB:;;;s2;s2;s2;s1s5;s6;s7;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21098.inp" -scrdir="/scratch/" chk=000237526-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 000237526 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 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000205 0.000057 0.021100 0.007194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.600721e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.4868300865 146 340 146 45 45 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:9,10,11,12,6,7,5,8,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.2,4.2,9.1,10.1/rA:25ONN1N1CCCCCCC2C2HHHHHHHHHHHHH/rB:;;;s2;s2;s2;s1s5;s6;s7;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.735854 0.000000 7.476741 4.932793 0.000000 7.537289 4.931213 8.573098 0.000000 2.395353 1.484372 5.959494 5.623671 0.000000 4.470921 1.477746 3.552629 5.967226 2.491967 0.000000 4.814610 1.476752 5.636013 3.554264 2.494390 2.487737 0.000000 1.470053 2.497620 6.266353 6.666989 1.535685 3.248149 3.726740 0.000000 5.549489 2.502380 2.665614 6.249241 3.753429 1.558198 3.224570 4.164454 0.000000 5.123075 2.498030 6.747817 2.665469 3.209726 3.754495 1.557827 4.082334 4.158413 0.000000 6.558777 3.811483 1.193337 7.503311 4.923749 2.518524 4.524394 5.269686 1.472439 5.580091 0.000000 6.430850 3.808590 7.704280 1.193334 4.510532 4.928758 2.519057 5.500163 5.256180 1.472278 6.586722 0.000000 2.619314 2.124481 6.931211 5.056547 1.104910 3.396440 2.523537 2.151935 4.599275 2.867872 5.859014 4.006511 0.000000 2.567971 2.167506 5.967888 6.308376 1.112738 2.655358 3.099239 2.166704 4.134800 4.096891 5.066808 5.270747 1.777006 0.000000 5.174286 2.165244 3.575153 6.008197 3.078611 1.114116 2.671466 4.113419 2.193416 4.158912 2.740288 5.101134 3.847841 2.942995 0.000000 3.982338 2.109491 3.615007 6.930526 2.513164 1.104112 3.392812 2.908643 2.176871 4.582767 2.764908 5.852120 3.581864 2.428272 1.779677 0.000000 4.957700 2.162994 6.274380 3.573954 2.682108 3.063111 1.114044 4.134541 4.082144 2.192203 5.243968 2.738042 2.467503 2.987082 2.930203 3.847459 0.000000 5.761200 2.114804 5.078612 3.619096 3.408026 2.526161 1.104852 4.574152 2.870892 2.176853 4.023330 2.767258 3.597887 3.891660 2.486303 3.597821 1.779946 0.000000 2.138232 2.750447 5.513385 7.361439 2.187103 2.984066 4.175886 1.111667 3.722850 4.725070 4.615953 6.179232 3.083762 2.552881 3.922805 2.369374 4.690322 4.828307 0.000000 2.145450 2.761113 6.633945 6.323727 2.174726 3.719731 3.790958 1.109807 4.327535 3.731938 5.566270 5.151682 2.475229 3.086171 4.681009 3.599955 4.370623 4.633924 1.801923 0.000000 5.252225 2.731460 3.213142 6.540479 3.805329 2.182717 3.644384 3.819750 1.105394 4.251215 2.117336 5.478122 4.651681 4.364913 3.099581 2.503297 4.613799 3.503258 3.301567 3.790322 0.000000 6.202027 2.753784 3.203970 5.495705 4.194282 2.199601 2.949171 4.789041 1.106501 3.728607 2.107187 4.606495 4.845055 4.685338 2.571339 3.096802 3.867454 2.305152 4.543334 4.797461 1.777448 0.000000 5.382730 2.731450 6.441965 3.212957 3.630865 3.819265 2.183589 4.178998 3.828454 1.105425 5.263487 2.117628 3.513659 4.618085 4.409406 4.636819 3.099474 2.504105 4.667304 3.633192 3.713364 3.342138 0.000000 4.444903 2.740353 7.415338 3.204933 2.915685 4.180342 2.195866 3.620618 4.786866 1.106388 6.236519 2.108024 2.295299 3.862178 4.681498 4.809453 2.567781 3.094556 4.460464 3.197746 4.738686 4.556026 1.777173 0.000000 0.989275 4.498190 7.903320 8.297879 3.276603 5.152472 5.641213 2.032079 6.072869 5.838067 7.025995 7.176397 3.530030 3.493939 5.941798 4.575047 5.876542 6.559025 2.419333 2.432404 5.627323 6.780032 5.966622 5.132096 0.000000 C8H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:9,10,11,12,6,7,5,8,3,4,2,1/E:(1,2)(3,4)(5,6)(9,10)/CRV:3.2,4.2,9.1,10.1/rA:25ONN1N1CCCCCCC2C2HHHHHHHHHHHHH/rB:;;;s2;s2;s2;s1s5;s6;s7;s3s9;s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7370675 0.5141145 0.3181272 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= 4851 NPrTT= 24601 LenC2= 4490 LenP2D= 15343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.79D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -551.142231987168 -551.120849607103 0.021382380065 -551.253543160053 -0.132693552950 -551.282429528026 -0.028886367973 -551.324948129746 -0.042518601720 -551.327140140659 -0.002192010913 -551.327192271502 -0.000052130843 -551.327193953877 -0.000001682375 -551.327221503215 -0.000027549337 -551.327221225243 0.000000277971 -551.327221624495 -0.000000399252 -551.327221651335 -0.000000026841 -551.327221655004 -0.000000003668 -551.327221655006 -0.000000000003 -551.327221655050 -0.000000000044 -551.327221655054 -0.000000000004 -551.327221655 16 5.484957623250e+02 -2.566748696985e+03 8.254388829181e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178142. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 1.50D+02 3.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 1.66D+02 2.68D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 7.86D-01 1.25D-01. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 2.73D-04 2.21D-03. 37 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 2.13D-08 2.60D-05. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 2.32D-12 1.44D-07. 2 vectors produced by pass 6 Test12= 5.83D-15 1.28D-09 XBig12= 4.54D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.706 -2.605 107.766 0.073 -3.591 77.976 211.689 -7.997 166.151 -0.549 -10.490 128.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.300S Tue Jan 9 23:44:00 2018 -18.77584 -14.02331 -14.02303 -14.02299 -9.96172 -9.96101 -9.96042 -9.95871 -9.95838 -9.95835 -9.95783 -9.94340 -0.94194 -0.87291 -0.84595 -0.84491 -0.74914 -0.73320 -0.68667 -0.63012 -0.59501 -0.54411 -0.49204 -0.48836 -0.47494 -0.45818 -0.45516 -0.43741 -0.41364 -0.40789 -0.40119 -0.37723 -0.37053 -0.35309 -0.34453 -0.33737 -0.30960 -0.30857 -0.30227 -0.29834 -0.29745 -0.29635 -0.29485 -0.23560 -0.19587 -0.02729 -0.02206 -0.01948 -0.01793 0.01488 0.05056 0.05316 0.05830 0.07511 0.08973 0.09795 0.10404 0.11383 0.11807 0.12132 0.13034 0.13935 0.14781 0.15787 0.16046 0.16614 0.18142 0.18641 0.20706 0.21239 0.21585 0.21988 0.22064 0.25803 0.26188 0.26994 0.27957 0.29545 0.29885 0.31609 0.33237 0.33572 0.34055 0.34532 0.38167 0.39194 0.39702 0.39965 0.40272 0.42087 0.42435 0.43279 0.46203 0.46961 0.48987 0.51298 0.52836 0.59257 0.61445 0.61882 0.62367 0.63148 0.64676 0.73134 0.74132 0.75937 0.80837 0.81611 0.82852 0.85865 0.86461 0.87705 0.89486 0.90188 0.93804 0.95022 0.97660 1.00787 1.02401 1.04345 1.05389 1.07438 1.08623 1.12513 1.15524 1.19376 1.19499 1.27560 1.28938 1.29226 1.35392 1.40364 1.50754 1.62322 22.40719 22.43891 22.47946 22.53903 22.56601 22.59941 22.61877 22.63425 31.47003 31.47475 31.51458 41.45823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N C C C C C C C C H H H H H H H H H H H H H -0.450968 -0.117682 -0.011530 -0.011387 -0.367313 -0.377757 -0.371770 -0.313556 -0.415085 -0.418989 -0.152376 -0.153279 0.227843 0.234814 0.229064 0.237726 0.234048 0.228020 0.191873 0.202975 0.261769 0.247777 0.261379 0.252241 0.352164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.098804 -0.117682 -0.011530 -0.011387 0.095344 0.089032 0.090298 0.081293 0.094460 0.094631 -0.152376 -0.153279 0.00000 -1.10041318e-01 1.53637064e+00 -8.06838733e-01 1.28705855e+02 -2.60459423e+00 1.07765678e+02 7.25785746e-02 -3.59067462e+00 7.79756009e+01 -8.4987 -4.4069 -0.0009 -0.0008 -0.0005 7.1977 38.3066 40.0645 44.2671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3043 40.0525 44.2594 64.9652 71.3284 81.6435 140.9347 144.4284 191.0756 244.1738 261.5763 278.0790 329.9223 361.3315 374.7208 381.4608 426.0423 466.6539 535.9252 548.4604 767.3092 771.8567 810.6229 843.5880 937.7745 937.9860 977.9561 995.6015 1011.6903 1025.4225 1040.1373 1044.7647 1069.7670 1132.5028 1147.4815 1190.0666 1208.6831 1233.3325 1245.5741 1275.5115 1279.7835 1287.5150 1303.1226 1307.8617 1353.3258 1365.9649 1376.0280 1415.0800 1446.4031 1447.3345 1473.1125 1481.3200 1483.5153 1488.7771 2198.9994 2199.2238 2915.6614 2920.8253 2937.5943 2943.0396 2999.0231 3002.0951 3004.0456 3042.2376 3048.9135 3056.8211 3068.2299 3070.2199 3582.3830 8.6671 4.4071 5.6692 2.4675 2.5152 2.8425 4.7365 4.8393 2.7788 3.9799 1.0921 2.9252 3.6430 3.6733 3.5847 3.9539 3.9786 4.7673 4.4868 4.6091 1.1960 1.2369 1.1534 4.7514 4.5764 4.5431 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