Gaussian 09 GINC-KIMIK2070 CBGUSER 000296480 EM64L-G09RevD.01 22-Apr-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 218.15059999999988 0 1 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6972.inp" -scrdir="/scratch/" chk=000296480.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296480 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 5 5 6 7 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 8 9 4 7 8 9 13 14 9 6 7 8 10 11 12 15 18 16 19 20 21 22 23 24 25 17 26 17 27 28 1.3762 1.4553 1.377 1.4123 1.4412 1.3882 1.4881 1.4871 1.3502 1.3518 1.3755 1.3536 1.4579 1.408 1.4052 1.3957 1.0935 1.397 1.0914 1.1043 1.1021 1.1081 1.1087 1.1021 1.1046 1.3991 1.0894 1.3985 1.089 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 8 4 4 7 9 9 13 2 6 5 2 2 5 1 1 2 1 1 3 7 7 11 10 10 15 10 10 16 3 3 3 20 20 21 3 3 3 23 23 24 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 7 8 8 13 14 14 9 7 8 5 10 10 2 6 6 3 4 4 11 12 12 15 18 18 16 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 103.3214 143.6868 111.033 105.2798 115.1033 115.6354 114.727 104.0088 112.9445 106.2985 105.6802 127.0374 127.2824 107.6633 142.5389 109.797 114.1928 113.9644 131.2899 118.7948 121.2854 119.9197 119.8183 119.8415 120.3402 119.7312 120.5639 119.7049 108.5746 113.7593 109.9475 108.8852 107.3049 108.172 110.0911 113.8101 108.5359 108.1854 107.186 108.8225 120.2269 119.7354 120.0377 120.3351 119.6857 119.9792 119.9688 119.9951 120.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 9 9 8 8 7 8 4 4 8 8 4 4 7 7 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 7 6 6 5 5 2 2 5 5 7 7 12 12 7 7 11 11 10 10 18 18 10 10 19 19 11 11 26 26 12 12 27 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 9 9 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 6 7 7 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 6 3 4 9 9 5 10 5 10 1 6 1 6 1 4 1 4 20 21 22 20 21 22 23 24 25 23 24 25 1 3 8 2 10 1 2 11 12 11 12 15 18 15 18 16 19 16 19 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -0.6091 179.7853 -171.4605 0.993 -179.7641 0.4924 -179.7413 0.2209 0.0106 179.9728 0.1056 179.8506 -179.737 0.0081 -160.8152 28.3753 -23.323 165.8676 -164.6408 73.9594 -47.5249 57.4782 -63.9217 174.5941 45.7186 -75.9249 162.7497 -176.6295 61.7271 -59.5984 -0.9208 169.9052 0.0318 -0.0267 -179.9887 179.5769 -0.0237 -177.1324 2.9549 2.8218 -177.0909 -179.9611 -0.0337 -0.0471 179.8802 179.9656 0.0277 0.0539 -179.8841 0.0074 179.982 -179.9196 0.055 -0.021 -179.978 179.9175 -0.0395 0.0256 179.9932 -179.949 0.0186 -0.0187 -179.9863 179.9381 -0.0295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6859 LenP2D= 22757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.68D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00358 0.00671 0.01207 0.01394 0.01485 0.01561 0.01755 0.01800 0.01926 0.02015 0.02063 0.02076 0.02103 0.02105 0.02115 0.02120 0.02127 0.02859 0.03920 0.05512 0.07191 0.07208 0.07322 0.07408 0.15554 0.15969 0.15980 0.15999 0.16000 0.16000 0.16001 0.16010 0.16057 0.16062 0.16183 0.21998 0.22004 0.22180 0.23481 0.23851 0.24647 0.24959 0.24995 0.25057 0.25540 0.26862 0.29281 0.31105 0.32783 0.32954 0.33120 0.33201 0.33454 0.33494 0.33609 0.34404 0.34582 0.34663 0.34895 0.34932 0.35068 0.36012 0.37240 0.39905 0.41257 0.41657 0.42643 0.44902 0.45740 0.45924 0.46647 0.47680 0.48178 0.50388 0.52731 0.53419 0.60408 RFO step: Lambda=-6.56555779D-08. 1 2 3 0.00144014 0.00000274 0.00000000 0.00000224 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 A45 A46 A47 A48 A49 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.65945 2.72454 2.69909 2.63149 2.61048 2.56593 2.78569 2.78423 2.55177 2.72730 2.59966 2.52711 2.76262 2.68789 2.68813 2.66127 2.06833 2.66652 2.06905 2.08575 2.09259 2.08029 2.07677 2.09243 2.08798 2.67665 2.07031 2.67208 2.07067 2.07048 1.79438 2.46130 1.96872 1.85294 2.06989 2.13148 2.07195 1.76648 1.91681 1.80318 1.86934 2.21384 2.20000 1.87899 2.42167 1.98251 2.04407 2.01597 2.22292 2.07885 2.11630 2.08803 2.09471 2.07161 2.11687 2.09213 2.09164 2.09941 1.90374 1.94292 1.91162 1.90262 1.90745 1.89520 1.92104 1.93335 1.91233 1.89890 1.89972 1.89800 2.10055 2.08878 2.09385 2.10181 2.08772 2.09365 2.08913 2.09693 2.09713 -0.00125 -3.13528 -3.10510 0.01482 3.13375 0.01946 -3.11776 0.02334 -0.00238 3.13873 -0.01160 3.12456 -3.13531 0.00085 3.13689 0.01991 -0.15720 3.00901 -2.51616 1.66684 -0.42926 0.77265 -1.32753 2.85955 0.20800 -1.89275 2.29644 -3.08626 1.09617 -0.99782 -0.02076 3.09656 -0.00248 0.00306 -3.13805 3.13470 0.00096 3.13078 -0.01246 -0.01138 3.12856 3.14009 -0.00137 0.00012 -3.14134 -3.14001 0.00021 -0.00008 3.14015 0.00000 3.14152 3.14145 -0.00021 -0.00008 3.14092 -3.14030 0.00070 -0.00015 -3.14146 3.14152 0.00020 0.00019 3.14151 -3.14081 0.00051 -0.00005 0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00003 -0.00002 -0.00005 0.00002 -0.00007 -0.00004 0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00012 -0.00004 0.00005 0.00005 -0.00002 0.00009 0.00000 0.00022 0.00000 -0.00005 0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00006 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00010 -0.00023 0.00014 -0.00007 0.00000 -0.00011 0.00004 0.00000 -0.00004 -0.00005 -0.00007 0.00012 -0.00007 0.00005 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00012 -0.00006 0.00006 0.00001 -0.00006 -0.00002 0.00026 -0.00024 0.00000 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00012 -0.00023 0.00033 0.00042 0.00016 0.00042 0.00032 0.00028 0.00008 0.00004 -0.00019 -0.00011 -0.00002 0.00006 -0.00037 -0.00047 -0.00167 -0.00178 -0.00120 -0.00131 -0.00127 0.00011 0.00000 0.00004 0.00443 0.00427 0.00421 0.00309 0.00293 0.00287 -0.00051 -0.00040 0.00021 -0.00018 -0.00014 -0.00004 -0.00016 0.00022 0.00027 0.00017 0.00022 0.00007 0.00005 0.00002 0.00000 -0.00007 -0.00008 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00001 -0.00009 0.00007 0.00006 0.00010 -0.00002 -0.00003 -0.00007 0.00005 -0.00011 -0.00005 0.00005 0.00001 0.00001 0.00004 0.00000 0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00012 -0.00018 0.00005 0.00007 0.00002 -0.00018 0.00019 -0.00012 0.00020 0.00005 -0.00001 -0.00004 0.00010 0.00008 -0.00018 0.00005 -0.00011 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00010 0.00000 0.00004 -0.00008 -0.00005 -0.00002 -0.00002 -0.00006 -0.00004 0.00010 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00011 -0.00006 0.00061 0.00028 0.00015 0.00022 0.00001 0.00000 -0.00005 -0.00007 -0.00006 -0.00010 -0.00002 -0.00006 -0.00059 -0.00021 -0.00136 -0.00098 0.00166 0.00169 0.00169 0.00239 0.00241 0.00241 0.00095 0.00089 0.00090 0.00021 0.00014 0.00015 -0.00031 -0.00068 -0.00017 0.00014 0.00015 0.00008 0.00014 0.00046 0.00046 0.00044 0.00045 0.00004 0.00004 0.00004 0.00003 -0.00005 -0.00009 -0.00005 -0.00009 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00006 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00003 0.00006 0.00002 0.00004 0.00011 0.00014 -0.00003 0.00005 -0.00007 0.00027 -0.00011 -0.00010 0.00006 -0.00002 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00013 0.00001 -0.00003 -0.00021 -0.00003 0.00012 -0.00013 0.00009 0.00009 -0.00001 -0.00008 0.00005 0.00002 -0.00007 -0.00002 -0.00006 0.00008 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00003 0.00012 -0.00002 -0.00001 -0.00004 -0.00008 -0.00004 0.00020 -0.00027 0.00010 -0.00006 0.00007 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00023 -0.00029 0.00094 0.00070 0.00032 0.00064 0.00033 0.00028 0.00003 -0.00003 -0.00025 -0.00021 -0.00004 0.00000 -0.00095 -0.00067 -0.00304 -0.00276 0.00046 0.00038 0.00042 0.00249 0.00241 0.00245 0.00538 0.00515 0.00511 0.00329 0.00306 0.00302 -0.00082 -0.00109 0.00004 -0.00004 0.00002 0.00004 -0.00002 0.00068 0.00073 0.00062 0.00067 0.00011 0.00009 0.00006 0.00004 -0.00012 -0.00017 -0.00007 -0.00012 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00003 0.00008 0.00008 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00002 0.00002 2.65942 2.72460 2.69911 2.63152 2.61058 2.56607 2.78566 2.78428 2.55170 2.72757 2.59955 2.52701 2.76268 2.68787 2.68811 2.66129 2.06832 2.66654 2.06905 2.08577 2.09260 2.08029 2.07675 2.09246 2.08794 2.67665 2.07031 2.67208 2.07067 2.07048 1.79439 2.46142 1.96859 1.85295 2.06986 2.13127 2.07191 1.76659 1.91668 1.80327 1.86944 2.21382 2.19993 1.87904 2.42169 1.98244 2.04405 2.01590 2.22299 2.07885 2.11629 2.08805 2.09470 2.07165 2.11683 2.09214 2.09167 2.09937 1.90377 1.94305 1.91160 1.90261 1.90741 1.89511 1.92100 1.93355 1.91206 1.89900 1.89966 1.89807 2.10055 2.08879 2.09385 2.10180 2.08773 2.09366 2.08914 2.09691 2.09714 -0.00148 -3.13557 -3.10416 0.01552 3.13407 0.02010 -3.11743 0.02362 -0.00235 3.13870 -0.01185 3.12435 -3.13535 0.00085 3.13594 0.01924 -0.16023 3.00625 -2.51570 1.66722 -0.42883 0.77514 -1.32512 2.86200 0.21338 -1.88760 2.30155 -3.08297 1.09924 -0.99479 -0.02158 3.09547 -0.00244 0.00302 -3.13804 3.13474 0.00094 3.13147 -0.01173 -0.01077 3.12923 3.14020 -0.00129 0.00018 -3.14131 -3.14013 0.00004 -0.00015 3.14003 -0.00002 3.14152 3.14147 -0.00018 -0.00005 3.14095 -3.14022 0.00078 -0.00018 -3.14149 3.14147 0.00016 0.00021 3.14152 -3.14079 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000016 0.008049 0.001440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.109951e-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 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 5 5 6 7 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 8 9 4 7 8 9 13 14 9 6 7 8 10 11 12 15 18 16 19 20 21 22 23 24 25 17 26 17 27 28 1.4073 1.4418 1.4283 1.3925 1.3814 1.3578 1.4741 1.4734 1.3503 1.4432 1.3757 1.3373 1.4619 1.4224 1.4225 1.4083 1.0945 1.4111 1.0949 1.1037 1.1074 1.1008 1.099 1.1073 1.1049 1.4164 1.0956 1.414 1.0958 1.0956 -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 = -0.0001|-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 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 A45 A46 A47 A48 A49 8 4 4 7 9 9 13 2 6 5 2 2 5 1 1 2 1 1 3 7 7 11 10 10 15 10 10 16 3 3 3 20 20 21 3 3 3 23 23 24 11 11 17 12 12 17 15 15 16 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 9 7 8 8 13 14 14 9 7 8 5 10 10 2 6 6 3 4 4 11 12 12 15 18 18 16 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 28 28 102.8105 141.0222 112.7995 106.1654 118.5962 122.1247 118.7139 101.2117 109.8251 103.3146 107.1055 126.8436 126.051 107.6581 138.7516 113.5892 117.1164 115.5063 127.3637 119.109 121.2553 119.6356 120.0181 118.6943 121.2876 119.8705 119.8419 120.2876 109.0761 111.3213 109.5279 109.0123 109.2886 108.5869 110.0676 110.7729 109.5685 108.7987 108.8458 108.7474 120.3527 119.6783 119.969 120.425 119.6177 119.9573 119.6981 120.1451 120.1568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 8 8 7 8 4 4 8 8 4 4 7 7 13 13 14 14 9 9 9 14 14 14 9 9 9 13 13 13 2 2 7 6 6 5 5 2 2 5 5 7 7 12 12 7 7 11 11 10 10 18 18 10 10 19 19 11 11 26 26 12 12 27 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 9 9 4 4 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 9 9 6 7 7 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 6 3 4 9 9 5 10 5 10 1 6 1 6 1 4 1 4 20 21 22 20 21 22 23 24 25 23 24 25 1 3 8 2 10 1 2 11 12 11 12 15 18 15 18 16 19 16 19 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -0.0714 -179.6383 -177.9089 0.8492 179.5505 1.1152 -178.6345 1.3376 -0.1364 179.8357 -0.6644 179.024 -179.6398 0.0487 179.7306 1.141 -9.0067 172.4036 -144.1655 95.503 -24.5945 44.2693 -76.0621 163.8403 11.9175 -108.4467 131.5765 -176.8297 62.8061 -57.1708 -1.1894 177.4198 -0.1422 0.1752 -179.7972 179.6049 0.0551 179.3808 -0.7137 -0.6522 179.2533 179.9138 -0.0787 0.0066 -179.9858 -179.9094 0.0123 -0.0043 179.9174 -0.0003 179.9957 179.992 -0.0121 -0.0044 179.9616 -179.9257 0.0403 -0.0084 -179.9927 179.9956 0.0114 0.0108 179.995 -179.9551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 218.15059999999988 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274767 0.000000 2.387631 3.517776 0.000000 2.353138 1.376977 2.494777 0.000000 3.540940 2.221827 5.500552 3.598791 0.000000 2.585162 2.287062 4.838275 3.503996 1.351810 0.000000 3.482164 1.412264 4.927518 2.650383 1.375500 2.273573 0.000000 1.376167 1.441227 3.497446 2.323301 2.164833 1.353553 2.268130 0.000000 1.455296 2.149265 1.388192 1.350235 4.135121 3.574365 3.561326 2.221403 0.000000 4.814758 2.569067 5.888612 3.417734 2.539040 3.680024 1.457856 3.694980 4.601181 0.000000 5.947905 3.806873 7.240597 4.794772 2.973073 4.305411 2.466816 4.695086 5.918448 1.407987 0.000000 5.270937 3.039699 5.765427 3.323248 3.793398 4.753334 2.495482 4.418989 4.659014 1.405162 2.435273 0.000000 3.714857 4.283826 1.488117 2.985039 6.446124 5.992763 5.626935 4.642391 2.427838 6.310020 7.709645 5.867216 0.000000 2.682778 4.501068 1.487120 3.742507 6.186366 5.257798 5.886691 4.035530 2.434113 7.017265 8.303097 7.064604 2.505474 0.000000 7.209711 4.989346 8.277325 5.788644 4.368171 5.696515 3.749152 6.012842 7.016375 2.425827 1.395678 2.802873 8.569757 9.436309 0.000000 6.665816 4.435201 7.031155 4.650605 4.960247 6.040825 3.767956 5.801435 5.998677 2.423413 2.800249 1.396952 6.968817 8.373945 2.422336 0.000000 7.519500 5.244766 8.189331 5.732249 5.193991 6.438035 4.257764 6.479791 7.053010 2.800148 2.423071 2.424974 8.249346 9.470232 1.399054 1.398459 0.000000 6.004002 4.085997 7.602046 5.266973 2.630197 3.968488 2.674669 4.661190 6.234013 2.170392 1.093549 3.425193 8.239214 8.524557 2.164642 3.893791 3.415976 0.000000 4.763954 2.728825 4.879935 2.566460 4.109127 4.805935 2.734401 4.169239 3.911343 2.173790 3.428505 1.091419 4.849572 6.245319 3.894261 2.157246 3.411034 4.332093 0.000000 4.500388 5.278904 2.116785 3.993979 7.419953 6.896471 6.633914 5.544193 3.333567 7.318595 8.723013 6.831763 1.104262 2.731487 9.564371 7.888096 9.197667 9.257299 5.788954 0.000000 4.067079 4.578029 2.179583 3.340752 6.687613 6.258373 5.869326 4.946308 2.872762 6.512752 7.882367 6.062885 1.102078 2.857973 8.715520 7.122264 8.384828 8.413593 5.077617 1.794932 0.000000 4.066759 4.058166 2.137159 2.684480 6.277647 6.041850 5.283125 4.730266 2.631403 5.749740 7.155972 5.122002 1.108081 3.449939 7.894978 6.123154 7.451014 7.795501 4.055622 1.781903 1.790008 0.000000 2.285688 4.425745 2.138549 3.974361 5.798321 4.718029 5.728933 3.645125 2.631464 6.992634 8.192727 7.239879 3.453007 1.108669 9.412889 8.601612 9.596068 8.284081 6.532579 3.724926 3.870847 4.264492 0.000000 3.068073 4.827128 2.179289 4.114283 6.441321 5.511995 6.170806 4.347602 2.895398 7.292118 8.548246 7.357742 2.842181 1.102052 9.677892 8.650831 9.725963 8.750638 6.564015 3.158343 2.757558 3.865500 1.790614 0.000000 3.687906 5.448826 2.115669 4.582482 7.185374 6.258532 6.846599 5.038336 3.333884 7.927795 9.242343 7.876598 2.747061 1.104594 10.338934 9.146023 10.298777 9.502198 6.993447 2.508317 3.208919 3.723183 1.781282 1.794478 0.000000 8.101532 5.934986 9.298979 6.817959 5.015256 6.366468 4.620035 6.845885 8.010875 3.412814 2.154742 3.892253 9.635874 10.416572 1.089381 3.409870 2.161005 2.488394 4.983636 10.636513 9.769488 8.977874 10.340158 10.643123 11.339145 0.000000 7.225909 5.092682 7.248282 5.035070 5.914444 6.908329 4.647313 6.513573 6.372942 3.409721 3.889263 2.155054 6.971294 8.651636 3.409228 1.089016 2.159544 4.982806 2.477113 7.816316 7.110306 6.034784 8.995879 8.932733 9.339809 4.309340 0.000000 8.587719 6.314378 9.159188 6.732465 6.260775 7.519016 5.346630 7.565736 8.067728 3.889037 3.408752 3.410691 9.124728 10.471049 2.160143 2.160044 1.088888 4.314147 4.307492 10.044590 9.240119 8.275260 10.635328 10.720617 11.273825 2.488730 2.487662 0.000000 1.0625270 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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 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0.51916 0.25035 0.51904 0.24770 4.2064 6.1420 0.2059 7.4472 -65.4078 -105.8255 -101.9983 7.8876 2.2082 1.3076 25.6694 -14.7483 -10.9211 7.8876 2.2082 1.3076 49.6021 54.2812 -13.5756 -0.5671 34.8239 4.8426 8.0031 -9.9605 -13.1145 6.4818 -4281.3609 -1420.2919 -132.1511 55.9492 4.3340 -36.5119 54.5836 6.6509 55.6643 -970.8352 -956.7067 -253.4250 7.7985 -1.7205 -17.2919 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 0 0 0 218.15059999999988 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.251276 0.000000 2.388933 3.487296 0.000000 2.361946 1.428296 2.427462 0.000000 3.588916 2.226777 5.520560 3.653951 0.000000 2.568827 2.274897 4.823417 3.544516 1.443225 0.000000 3.463601 1.392523 4.875190 2.659230 1.375682 2.306969 0.000000 1.407319 1.381406 3.505483 2.340397 2.181787 1.337290 2.217775 0.000000 1.441764 2.147895 1.357832 1.350340 4.168884 3.563604 3.540302 2.226883 0.000000 4.786035 2.552983 5.800696 3.390452 2.529193 3.725328 1.461916 3.643613 4.560575 0.000000 5.950256 3.806461 7.178515 4.789646 2.966358 4.381848 2.486657 4.671582 5.902286 1.422369 0.000000 5.225684 3.036722 5.637895 3.263365 3.805022 4.798345 2.513701 4.367356 4.597275 1.422499 2.459192 0.000000 3.747710 4.250524 1.474122 2.891438 6.446171 5.989786 5.548813 4.652979 2.435738 6.168732 7.590036 5.658768 0.000000 2.805732 4.568530 1.473351 3.758978 6.342495 5.368844 5.948192 4.179082 2.478331 7.035429 8.362356 7.017167 2.535886 0.000000 7.213664 4.999507 8.202265 5.775912 4.374250 5.784109 3.779947 5.995621 6.997960 2.451653 1.408286 2.830348 8.419428 9.474390 0.000000 6.633666 4.446174 6.903047 4.598278 4.980094 6.106089 3.799163 5.764855 5.946223 2.452337 2.828628 1.411060 6.741136 8.319153 2.447482 0.000000 7.512428 5.263418 8.089497 5.703989 5.215039 6.525263 4.297362 6.460415 7.023022 2.835623 2.450606 2.451799 8.055927 9.461821 1.416420 1.414003 0.000000 6.008280 4.070279 7.550542 5.265406 2.604349 4.039152 2.677916 4.635821 6.218156 2.171644 1.094511 3.442963 8.142575 8.609571 2.186826 3.922966 3.450300 0.000000 4.692171 2.720904 4.726432 2.480138 4.117634 4.822974 2.742310 4.101530 3.827359 2.184568 3.451250 1.094895 4.612701 6.151481 3.925240 2.179050 3.444538 4.344631 0.000000 4.447674 5.164170 2.110630 3.845801 7.326753 6.793649 6.471594 5.466555 3.271058 7.101839 8.517065 6.569802 1.103729 2.700512 9.332678 7.608190 8.937183 9.064277 5.518825 0.000000 4.287593 4.721245 2.141569 3.373122 6.896197 6.477272 5.971881 5.161107 3.017502 6.519073 7.929505 5.936473 1.107353 2.961733 8.703833 6.947905 8.279399 8.515205 4.884455 1.800215 0.000000 3.961900 3.886387 2.114180 2.477144 6.103499 5.876446 5.054068 4.576413 2.541342 5.471710 6.885327 4.814135 1.100840 3.438568 7.609984 5.814749 7.154973 7.529917 3.746124 1.797994 1.793094 0.000000 2.301170 4.407795 2.118891 3.934455 5.877701 4.736633 5.718117 3.702184 2.585095 6.955322 8.195514 7.158211 3.456704 1.098980 9.405568 8.523558 9.556854 8.304411 6.411816 3.708941 3.919156 4.216596 0.000000 3.494007 5.173734 2.134009 4.323071 6.942052 5.982400 6.532995 4.819501 3.137814 7.579491 8.908675 7.507826 2.854265 1.107265 9.992270 8.774578 9.939154 9.174882 6.619834 3.054919 2.859678 3.878739 1.793891 0.000000 3.627453 5.341960 2.117095 4.466797 7.134359 6.160890 6.719178 4.985182 3.252205 7.766915 9.105203 7.680952 2.794069 1.104914 10.187963 8.946341 10.123728 9.375578 6.778336 2.505213 3.368710 3.694388 1.792504 1.798133 0.000000 8.118552 5.949970 9.236697 6.815696 5.023745 6.464966 4.655563 6.839642 8.002995 3.443140 2.170565 3.925908 9.499046 10.476237 1.095560 3.440778 2.181012 2.519200 5.020800 10.411869 9.784703 8.698190 10.352560 10.998937 11.199842 0.000000 7.185970 5.110224 7.102875 4.974852 5.941447 6.970682 4.682966 6.477226 6.313509 3.443877 3.924381 2.172564 6.710558 8.557486 3.441265 1.095754 2.178872 5.018705 2.504802 7.517287 6.849547 5.731155 8.892535 8.965202 9.122980 4.347393 0.000000 8.584919 6.340159 9.057276 6.706293 6.288071 7.614162 5.392990 7.552592 8.040741 3.931272 3.442465 3.443889 8.920853 10.454811 2.182977 2.180926 1.095649 4.357499 4.349048 9.775444 9.106325 7.982295 10.594395 10.911913 11.094726 2.513912 2.511593 0.000000 1.0197332 0.2631991 0.2098165 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6873 LenP2D= 22775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.383037960915 -772.810528899816 0.572509061099 -773.505697833802 -0.695168933987 -773.629732898961 -0.124035065159 -773.643802645663 -0.014069746702 -773.650341063145 -0.006538417482 -773.651270127145 -0.000929064000 -773.651310108053 -0.000039980908 -773.651334030465 -0.000023922412 -773.651335940893 -0.000001910427 -773.651247424898 0.000088515995 -773.651247487936 -0.000000063038 -773.651247637406 -0.000000149469 -773.651247733207 -0.000000095801 -773.651247741935 -0.000000008728 -773.651247742745 -0.000000000809 -773.651247742765 -0.000000000020 -773.651247742789 -0.000000000025 -773.651247743 18 7.704260812530e+02 -4.057399496868e+03 1.385593297948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65491973e+00 2.41646454e+00 8.10080443e-02 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 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004008490 0.002495823 -0.000590173 0.003899085 -0.046794068 0.004110500 -0.009987013 0.001518494 0.023648178 0.019690604 0.025962781 -0.001559167 -0.047479081 0.010866653 -0.001195508 0.052440497 -0.010039562 0.001411211 0.018033695 0.006220801 0.000157740 -0.042208040 0.011871271 -0.001004509 0.001806699 -0.002498353 -0.010149506 0.011790413 -0.010300968 0.000987356 -0.003239594 -0.011473068 0.001483623 0.008081620 0.008304977 -0.001205184 -0.003314310 0.006341195 -0.015426707 0.007260983 -0.007714920 -0.013163660 -0.006517290 -0.006746982 0.001041128 0.000766428 0.009165562 -0.001291251 -0.010142951 0.006787827 -0.000590161 0.002275090 -0.000391047 0.000013080 0.002809889 0.000191800 0.000001285 0.000085489 -0.001609430 0.000783855 0.000309195 -0.002975475 0.004550862 0.002251569 -0.003605462 0.001741271 -0.000987332 0.005959437 0.001607747 -0.002238650 0.002087123 0.004253210 -0.001799076 0.001611531 0.000775108 -0.003527361 -0.002090122 0.000422485 -0.000036322 0.004441350 -0.000618986 -0.004032727 0.002412831 -0.000193827 0.052440497 0.012545792 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.666454130057 -773.666464588671 -0.000010458614 -773.666464474274 0.000000114397 -773.666464636141 -0.000000161868 -773.666464658265 -0.000000022124 -773.666464660826 -0.000000002561 -773.666464661043 -0.000000000217 -773.666464661100 -0.000000000057 -773.666464661122 -0.000000000022 -773.666464661 9 7.701780979813e+02 -4.053447493338e+03 1.383827218098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.868781 -14.104399 -14.078028 -14.059021 -14.026648 -14.019136 -10.059898 -10.023764 -9.978105 -9.960060 -9.959006 -9.928421 -9.908742 -9.908450 -9.908128 -9.907153 -9.905254 -1.087644 -0.985869 -0.928938 -0.909038 -0.796638 -0.781141 -0.752379 -0.696814 -0.684443 -0.679468 -0.674360 -0.600230 -0.591338 -0.570214 -0.549042 -0.537913 -0.498437 -0.488225 -0.479854 -0.465370 -0.445520 -0.441225 -0.430582 -0.405230 -0.396930 -0.390920 -0.389313 -0.380567 -0.379010 -0.374258 -0.369862 -0.337114 -0.328824 -0.317114 -0.304745 -0.291250 -0.281151 -0.259492 -0.258205 -0.227912 -0.214186 -0.208191 -0.201267 -0.069031 -0.040283 -0.036548 -0.006140 -0.003129 0.021506 0.022439 0.062909 0.073244 0.080641 0.086046 0.106255 0.112107 0.119504 0.121423 0.133643 0.134715 0.141224 0.143648 0.151174 0.154528 0.167403 0.172631 0.181764 0.188516 0.197780 0.208962 0.217604 0.219526 0.236503 0.250270 0.251123 0.251922 0.259147 0.273055 0.276696 0.279853 0.283918 0.291348 0.304047 0.316146 0.318860 0.331566 0.335734 0.344757 0.363069 0.368208 0.370526 0.379731 0.384979 0.388596 0.396495 0.396858 0.405887 0.412138 0.421220 0.431669 0.446716 0.462864 0.464714 0.470369 0.482237 0.509675 0.514218 0.518258 0.530792 0.555956 0.571839 0.586233 0.605103 0.607019 0.623636 0.630943 0.649349 0.653263 0.662093 0.670035 0.682325 0.702912 0.718536 0.745090 0.757287 0.779485 0.810833 0.827055 0.860706 0.863342 0.900136 0.910302 0.932660 0.941287 0.969992 0.985723 0.997945 1.008173 1.033778 1.058726 1.064503 1.082888 1.091530 1.126533 1.136403 1.165475 1.185178 1.199384 1.217563 1.282219 1.307811 1.367050 1.406103 1.437391 1.460684 1.487352 1.531153 1.665466 22.287972 22.366866 22.432245 22.506650 22.509748 22.541627 22.556168 22.606209 22.684101 22.695127 22.778099 31.416839 31.467349 31.495802 31.509495 31.545274 41.454986 29.115884 22.042777 22.046962 22.047789 22.048183 22.047533 15.956640 15.952296 15.953874 15.957636 15.957461 15.954229 15.955839 15.955687 15.954926 15.955816 15.954572 2.207415 2.094602 2.142240 1.978032 1.978696 1.823387 1.945899 1.495814 1.689527 1.693182 1.717429 1.871418 1.826983 1.904621 1.579057 1.621216 1.608348 1.494953 1.278625 1.412601 1.140183 1.638869 1.540785 1.663947 1.443665 1.033103 1.358112 1.449808 1.387786 1.205544 1.593549 1.568612 1.173996 1.538252 1.452472 1.920073 1.601458 1.882912 1.464568 1.137048 2.228720 1.891390 1.552048 1.720419 1.769966 1.755676 2.319260 2.651621 2.207200 2.028105 1.898781 1.403903 1.781823 2.097548 1.532290 1.753401 1.099406 1.758776 1.330652 1.313555 1.325726 1.106090 1.209553 1.501376 1.325208 1.322397 1.526353 1.607009 1.771837 1.700476 1.175091 2.090286 1.489888 1.665730 1.519760 1.375089 1.472829 1.837144 1.280104 1.327519 1.277830 2.040646 1.963106 1.373380 1.643278 1.333301 2.532165 1.739462 2.024217 1.903798 1.394256 1.505882 1.526544 1.957622 1.615159 2.220048 2.319557 2.061067 2.412092 2.801275 3.035994 1.555831 2.062087 2.798412 1.544004 2.176867 2.235675 2.591682 2.114670 2.132186 2.155002 2.037749 2.215472 2.175553 2.946592 2.041956 2.210664 2.259087 1.937176 2.523711 2.109129 2.484254 2.541754 2.556270 2.602955 2.272963 2.417206 2.792150 2.799493 2.490983 2.989019 2.943598 2.690369 2.802618 2.831050 2.845268 2.710957 2.710648 2.676674 2.844050 2.991334 2.583666 2.647748 2.686716 2.605804 3.036026 2.881831 2.682325 2.645138 3.877906 2.855808 2.993308 4.107638 4.122663 3.862063 2.964865 4.155167 5.400454 57.410750 57.399750 57.402830 57.409320 57.391748 57.395207 57.405743 57.400121 57.396886 57.394176 57.380445 80.084858 80.071027 80.055781 80.077208 80.056907 105.844432 7.701780979813D+02 PT2306.400S 2018-04-22T14:31:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.237716 -0.383760 -0.126856 -0.050338 -0.115978 -0.059276 0.137050 0.145815 0.285928 0.368515 -0.371705 -0.378043 -0.619446 -0.624975 -0.226209 -0.239656 -0.237723 0.278419 0.267112 0.236890 0.237180 0.267847 0.277113 0.235838 0.236898 0.233325 0.230491 0.233259 0.00000 -14.01914 -10.05990 -10.02376 -9.97811 -9.96006 -9.95901 -9.92842 -9.90874 -9.90845 -9.90813 -9.90715 -9.90525 -1.08764 -0.98587 -0.92894 -0.90904 -0.79664 -0.78114 -0.75238 -0.69681 -0.68444 -0.67947 -0.67436 -0.60023 -0.59134 -0.57021 -0.54904 -0.53791 -0.49844 -0.48823 -0.47985 -0.46537 -0.44552 -0.44122 -0.43058 -0.40523 -0.39693 -0.39092 -0.38931 -0.38057 -0.37901 -0.37426 -0.36986 -0.33711 -0.32882 -0.31711 -0.30475 -0.29125 -0.28115 -0.25949 -0.25821 -0.22791 -0.21419 -0.20819 -0.20127 -0.06903 -0.04028 -0.03655 -0.00614 -0.00313 0.02151 0.02244 0.06291 0.07324 0.08064 0.08605 0.10626 0.11211 0.11950 0.12142 0.13364 0.13471 0.14122 0.14365 0.15117 0.15453 0.16740 0.17263 0.18176 0.18852 0.19778 0.20896 0.21760 0.21953 0.23650 0.25027 0.25112 0.25192 0.25915 0.27306 0.27670 0.27985 0.28392 0.29135 0.30405 0.31615 0.31886 0.33157 0.33573 0.34476 0.36307 0.36821 0.37053 0.37973 0.38498 0.38860 0.39649 0.39686 0.40589 0.41214 0.42122 0.43167 0.44672 0.46286 0.46471 0.47037 0.48224 0.50967 0.51422 0.51826 0.53079 0.55596 0.57184 0.58623 0.60510 0.60702 0.62364 0.63094 0.64935 0.65326 0.66209 0.67004 0.68232 0.70291 0.71854 0.74509 0.75729 0.77949 0.81083 0.82705 0.86071 0.86334 0.90014 0.91030 0.93266 0.94129 0.96999 0.98572 0.99794 1.00817 1.03378 1.05873 1.06450 1.08289 1.09153 1.12653 1.13640 1.16547 1.18518 1.19938 1.21756 1.28222 1.30781 1.36705 1.40610 1.43739 1.46068 1.48735 1.53115 1.66547 22.28797 22.36687 22.43225 22.50665 22.50975 22.54163 22.55617 22.60621 22.68410 22.69513 22.77810 31.41684 31.46735 31.49580 31.50949 31.54527 41.45499 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13242 0.85924 0.96034 0.89365 1.11477 1.01356 1.28323 0.32378 0.20628 0.46226 1.15923 0.83090 0.83881 0.70999 1.00693 0.92658 1.14290 0.15833 0.16940 0.41717 1.15906 0.83126 0.81328 0.67959 0.94269 0.95439 1.20901 0.05589 0.07089 0.41365 1.15998 0.83004 0.89857 0.83252 0.86492 0.95464 1.01974 0.02662 0.16634 0.33080 1.16015 0.82985 0.91518 0.83510 0.91082 0.97710 0.90380 0.13675 0.16689 0.31046 1.16012 0.82991 0.91441 0.81819 0.81260 1.08392 0.90933 0.01031 0.24587 0.29758 1.17436 0.81398 0.77678 0.28847 0.84253 0.86451 0.86445 -0.02906 0.05084 0.21381 1.17427 0.81412 0.78464 0.18446 0.75516 0.87701 0.92786 0.03090 0.08104 0.19245 1.17446 0.81423 0.79814 0.18556 0.89917 0.74240 0.86861 -0.03396 0.05293 0.18883 1.17433 0.81391 0.75503 0.43383 0.89886 0.92087 0.79656 -0.13469 -0.22178 0.21707 1.17438 0.81403 0.75321 0.56702 0.90650 0.95857 0.74560 0.03272 0.18633 0.22383 1.17437 0.81403 0.75133 0.56409 0.95067 0.90993 0.75428 0.14525 0.06208 0.24408 1.17425 0.81436 0.73459 0.70910 0.98362 0.74489 0.96051 0.20032 0.06808 0.21726 1.17425 0.81439 0.73358 0.71245 0.77930 0.95526 0.95589 0.08918 0.19816 0.20465 1.17441 0.81415 0.75496 0.52855 0.93712 0.91733 0.75138 0.11453 -0.01531 0.24706 1.17441 0.81413 0.75416 0.52826 0.91247 0.93919 0.75378 -0.04306 0.15729 0.24704 1.17443 0.81417 0.75711 0.52384 0.93135 0.91804 0.74950 0.10578 0.01525 0.24482 0.51118 0.21210 0.51340 0.21736 0.51015 0.25995 0.50883 0.24842 0.50701 0.21882 0.50725 0.21281 0.50941 0.25324 0.51007 0.25266 0.51574 0.25511 0.51610 0.25820 0.51584 0.25487 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 26 27 28 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.249522 -0.360242 -0.129708 -0.084174 -0.146082 -0.082255 0.139326 0.178091 0.309631 0.346010 -0.362200 -0.370112 -0.606982 -0.617092 -0.224188 -0.237671 -0.234293 0.276721 0.269235 0.229901 0.242746 0.274169 0.279936 0.237344 0.237267 0.229151 0.225697 0.229293 0.00000 1.82818060e+00 2.61039791e+00 -8.15391326e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6468 6.6350 -0.2073 8.1030 -63.8894 -107.0229 -101.8315 8.6294 0.8601 0.7824 27.0252 -16.1083 -10.9169 8.6294 0.8601 0.7824 56.5334 67.5627 -20.9439 -1.7927 40.1324 -5.1078 12.0276 -6.7267 -13.3004 1.1168 -4173.7216 -1501.9786 -125.0515 72.0054 -16.7084 -27.4529 41.9244 -23.9605 36.0997 -974.8652 -929.7853 -261.5683 3.3607 -11.8712 -5.4396 0 -773.6664647 5.827E-9 3.132E-5 20.0925886,-11.9761122,-8.1164765,6.4157127,0.6394984,0.5816865 C01 [X(C11H11N5O1)] 1.8281806 2.6103979 -0.0815391 @ -0.000086471 0.000000253 0.000019244 -0.000044418 0.000086467 -0.000013997 0.000042273 0.000041345 -0.000017339 0.000051726 -0.000091906 0.000050931 -0.000045945 0.000057711 0.000006114 0.000020737 0.000063664 0.000006431 0.000035690 -0.000115762 -0.000003628 0.000081672 -0.000058232 -0.000003730 -0.000041177 0.000005816 -0.000027474 -0.000016478 0.000010243 0.000000529 0.000024784 -0.000018225 0.000007627 0.000025474 -0.000014590 -0.000005914 -0.000000259 -0.000057758 -0.000014956 -0.000020736 -0.000003630 0.000029882 -0.000020652 -0.000003697 -0.000001389 -0.000003878 0.000025648 -0.000005236 -0.000009848 0.000005713 -0.000002610 -0.000005437 0.000001491 0.000004837 0.000000406 0.000006027 -0.000001298 0.000001419 0.000014510 -0.000015833 0.000011105 0.000009968 -0.000004261 0.000004752 0.000004320 0.000005878 0.000001968 0.000018677 -0.000008578 0.000000159 0.000005496 0.000010445 0.000003690 -0.000000495 -0.000004297 -0.000005034 -0.000001975 0.000001821 0.000001503 0.000004847 -0.000007499 -0.000007024 0.000004077 -0.000005697 218.15059999999988 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000296480 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.15059999999988 0 1 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7668.inp" -scrdir="/scratch/" chk=000296480-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296480 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 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000036 0.071309 0.014294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.020301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.7756833182 192 452 192 60 60 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 28 28 28 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 0 0 0 218.15059999999988 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.251276 0.000000 2.388933 3.487296 0.000000 2.361946 1.428296 2.427462 0.000000 3.588917 2.226777 5.520560 3.653951 0.000000 2.568828 2.274897 4.823417 3.544516 1.443225 0.000000 3.463602 1.392523 4.875191 2.659231 1.375681 2.306969 0.000000 1.407319 1.381406 3.505483 2.340397 2.181788 1.337290 2.217775 0.000000 1.441764 2.147895 1.357832 1.350340 4.168885 3.563605 3.540303 2.226883 0.000000 4.786035 2.552983 5.800696 3.390452 2.529193 3.725328 1.461916 3.643613 4.560575 0.000000 5.950256 3.806461 7.178515 4.789646 2.966357 4.381848 2.486656 4.671582 5.902286 1.422369 0.000000 5.225684 3.036722 5.637896 3.263366 3.805022 4.798346 2.513701 4.367357 4.597275 1.422499 2.459192 0.000000 3.747710 4.250524 1.474123 2.891438 6.446172 5.989787 5.548814 4.652979 2.435738 6.168732 7.590036 5.658768 0.000000 2.805732 4.568530 1.473351 3.758978 6.342496 5.368844 5.948193 4.179083 2.478331 7.035430 8.362356 7.017167 2.535886 0.000000 7.213664 4.999507 8.202265 5.775912 4.374249 5.784109 3.779947 5.995621 6.997960 2.451653 1.408286 2.830348 8.419429 9.474390 0.000000 6.633666 4.446174 6.903047 4.598278 4.980094 6.106089 3.799163 5.764855 5.946223 2.452337 2.828628 1.411059 6.741136 8.319153 2.447482 0.000000 7.512428 5.263419 8.089498 5.703989 5.215039 6.525263 4.297362 6.460415 7.023022 2.835623 2.450606 2.451798 8.055928 9.461821 1.416420 1.414003 0.000000 6.008281 4.070279 7.550542 5.265406 2.604349 4.039152 2.677916 4.635821 6.218156 2.171644 1.094511 3.442963 8.142575 8.609571 2.186826 3.922966 3.450300 0.000000 4.692171 2.720904 4.726433 2.480138 4.117634 4.822974 2.742310 4.101530 3.827359 2.184568 3.451249 1.094895 4.612702 6.151482 3.925240 2.179049 3.444538 4.344631 0.000000 4.447674 5.164170 2.110631 3.845801 7.326753 6.793649 6.471595 5.466555 3.271058 7.101839 8.517065 6.569802 1.103729 2.700512 9.332678 7.608190 8.937183 9.064277 5.518826 0.000000 4.287592 4.721245 2.141569 3.373122 6.896197 6.477272 5.971882 5.161107 3.017502 6.519073 7.929505 5.936473 1.107352 2.961734 8.703833 6.947905 8.279399 8.515205 4.884455 1.800214 0.000000 3.961900 3.886387 2.114181 2.477144 6.103499 5.876446 5.054068 4.576413 2.541341 5.471710 6.885327 4.814136 1.100841 3.438568 7.609984 5.814749 7.154974 7.529917 3.746124 1.797995 1.793093 0.000000 2.301169 4.407795 2.118890 3.934455 5.877701 4.736633 5.718118 3.702184 2.585095 6.955321 8.195513 7.158211 3.456704 1.098979 9.405568 8.523557 9.556854 8.304411 6.411816 3.708941 3.919155 4.216595 0.000000 3.494007 5.173734 2.134008 4.323070 6.942052 5.982400 6.532995 4.819500 3.137813 7.579491 8.908674 7.507826 2.854265 1.107264 9.992270 8.774578 9.939154 9.174882 6.619834 3.054919 2.859678 3.878738 1.793890 0.000000 3.627452 5.341959 2.117095 4.466797 7.134358 6.160889 6.719178 4.985182 3.252204 7.766914 9.105202 7.680952 2.794068 1.104913 10.187963 8.946340 10.123727 9.375577 6.778336 2.505213 3.368710 3.694387 1.792504 1.798133 0.000000 8.118553 5.949970 9.236698 6.815696 5.023744 6.464966 4.655563 6.839642 8.002995 3.443140 2.170565 3.925908 9.499046 10.476237 1.095560 3.440778 2.181012 2.519200 5.020800 10.411869 9.784703 8.698190 10.352560 10.998937 11.199841 0.000000 7.185970 5.110223 7.102875 4.974851 5.941446 6.970682 4.682966 6.477225 6.313509 3.443877 3.924381 2.172563 6.710558 8.557486 3.441265 1.095754 2.178872 5.018705 2.504802 7.517287 6.849547 5.731154 8.892534 8.965201 9.122979 4.347393 0.000000 8.584919 6.340159 9.057277 6.706293 6.288071 7.614162 5.392990 7.552593 8.040742 3.931272 3.442466 3.443889 8.920854 10.454812 2.182978 2.180927 1.095649 4.357499 4.349048 9.775444 9.106325 7.982295 10.594395 10.911913 11.094726 2.513912 2.511594 0.000000 C11H11N5O 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 0 0 0 218.15059999999988 AuxInfo=1/0/N:13,14,17,15,16,11,12,10,7,8,9,5,6,4,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:28ONNN2N2N2C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHH/rB:;;s2;;s5;s2s5;s1s2s6;s1s3s4;s7;s10;s10;s3;s3;s11;s12;s15s16;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0197332 0.2631991 0.2098165 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= 7750 NPrTT= 40293 LenC2= 6873 LenP2D= 22775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 9.24D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -773.419967625553 -773.375304274056 0.044663351497 -773.604106019803 -0.228801745747 -773.604011440393 0.000094579409 -773.661743143197 -0.057731702803 -773.665568752952 -0.003825609755 -773.666251336420 -0.000682583468 -773.666326521134 -0.000075184714 -773.666337677713 -0.000011156578 -773.666340342393 -0.000002664681 -773.666450588572 -0.000110246179 -773.666450685435 -0.000000096863 -773.666450714112 -0.000000028678 -773.666450755881 -0.000000041769 -773.666450769280 -0.000000013399 -773.666450769846 -0.000000000566 -773.666450769929 -0.000000000082 -773.666450769917 0.000000000012 -773.666450770 18 7.701782051805e+02 -4.053447619156e+03 1.383827279887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255545. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.10D-15 1.15D-09 XBig12= 5.29D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.10D-15 1.15D-09 XBig12= 1.76D+02 2.92D+00. 84 vectors produced by pass 2 Test12= 9.10D-15 1.15D-09 XBig12= 8.76D-01 8.49D-02. 84 vectors produced by pass 3 Test12= 9.10D-15 1.15D-09 XBig12= 4.97D-04 2.07D-03. 64 vectors produced by pass 4 Test12= 9.10D-15 1.15D-09 XBig12= 1.41D-07 4.09D-05. 15 vectors produced by pass 5 Test12= 9.10D-15 1.15D-09 XBig12= 1.62D-11 3.54D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.15D-09 XBig12= 1.77D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.738 -1.131 167.914 -0.416 -0.869 70.504 443.434 -8.910 369.966 0.525 -1.815 109.285 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.600S 2018-04-22T14:37:04.000+02:00 -18.86878 -14.10440 -14.07802 -14.05902 -14.02665 -14.01913 -10.05990 -10.02376 -9.97810 -9.96006 -9.95900 -9.92842 -9.90874 -9.90845 -9.90813 -9.90715 -9.90525 -1.08764 -0.98587 -0.92894 -0.90904 -0.79664 -0.78114 -0.75238 -0.69681 -0.68444 -0.67947 -0.67436 -0.60023 -0.59134 -0.57021 -0.54904 -0.53791 -0.49844 -0.48823 -0.47985 -0.46537 -0.44552 -0.44122 -0.43058 -0.40523 -0.39693 -0.39092 -0.38931 -0.38057 -0.37901 -0.37425 -0.36986 -0.33711 -0.32882 -0.31711 -0.30474 -0.29125 -0.28115 -0.25949 -0.25821 -0.22791 -0.21419 -0.20819 -0.20127 -0.06903 -0.04028 -0.03655 -0.00614 -0.00313 0.02151 0.02244 0.06291 0.07324 0.08064 0.08604 0.10626 0.11211 0.11951 0.12142 0.13364 0.13471 0.14120 0.14364 0.15117 0.15453 0.16740 0.17264 0.18176 0.18852 0.19778 0.20896 0.21761 0.21953 0.23649 0.25027 0.25114 0.25192 0.25916 0.27306 0.27670 0.27987 0.28391 0.29136 0.30405 0.31615 0.31886 0.33157 0.33575 0.34475 0.36307 0.36821 0.37054 0.37975 0.38498 0.38861 0.39651 0.39687 0.40588 0.41215 0.42122 0.43167 0.44672 0.46289 0.46471 0.47037 0.48224 0.50968 0.51422 0.51826 0.53080 0.55596 0.57184 0.58624 0.60511 0.60702 0.62364 0.63095 0.64937 0.65327 0.66208 0.67004 0.68234 0.70291 0.71854 0.74510 0.75730 0.77950 0.81082 0.82706 0.86071 0.86335 0.90014 0.91031 0.93270 0.94130 0.96999 0.98573 0.99795 1.00817 1.03378 1.05874 1.06450 1.08288 1.09153 1.12653 1.13640 1.16546 1.18519 1.19938 1.21756 1.28221 1.30781 1.36704 1.40609 1.43739 1.46066 1.48736 1.53112 1.66548 22.28797 22.36687 22.43225 22.50665 22.50975 22.54163 22.55617 22.60621 22.68410 22.69513 22.77810 31.41684 31.46735 31.49580 31.50950 31.54528 41.45499 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 26 27 28 O N N N N N C C C C C C C C C C C H H H H H H H H H H H -0.249537 -0.360188 -0.129652 -0.084199 -0.146107 -0.082255 0.139330 0.178072 0.309647 0.346037 -0.362210 -0.370121 -0.606936 -0.617141 -0.224168 -0.237695 -0.234304 0.276724 0.269228 0.229886 0.242720 0.274157 0.279946 0.237343 0.237272 0.229147 0.225706 0.229297 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N N C C C C C C C C C C C -0.249537 -0.360188 -0.129652 -0.084199 -0.146107 -0.082255 0.139330 0.178072 0.309647 0.346037 -0.085485 -0.100893 0.139827 0.137420 0.004979 -0.011989 -0.005006 0.00000 -1.92693987e+00 -2.53942125e+00 3.84033027e-02 2.54737947e+02 -1.13050650e+00 1.67914143e+02 -4.16117694e-01 -8.69456944e-01 7.05044885e+01 -11.6157 0.0004 0.0008 0.0009 0.5654 2.4825 37.5745 40.4433 65.8726 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 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|A|A|A|A|A|A|A|A|A 37.3555 40.4146 65.8413 76.4408 83.1820 98.8615 117.0501 180.3107 210.9709 226.1224 263.3300 307.4499 335.2403 345.6533 359.9176 405.0218 453.5179 502.1634 544.3879 613.4875 620.4659 629.0879 646.5385 667.7710 696.6984 703.2548 748.7930 772.7723 779.9411 824.9151 861.2303 909.3592 938.0853 955.2180 980.2151 988.0706 989.0643 1002.9368 1028.0301 1068.9659 1080.4030 1093.2591 1096.1102 1138.4925 1144.8205 1173.2704 1177.8420 1195.0898 1240.7014 1276.7290 1308.3999 1328.8054 1352.6293 1383.7080 1433.4953 1440.0173 1442.2812 1449.3394 1464.9969 1468.9270 1475.7730 1482.4934 1490.0609 1531.0856 1586.2587 1620.0315 1671.3136 2975.2135 2979.3556 3056.8474 3067.2629 3119.4081 3127.1476 3137.4107 3137.7829 3151.2044 3160.6553 3170.2597 1.7246 3.2594 1.5881 2.1859 2.0134 3.4343 4.0677 3.7526 3.8548 6.5050 4.6416 8.5688 3.1877 6.3955 7.8457 2.8577 4.9217 3.9080 4.8955 6.7349 9.4236 10.6790 10.3726 7.0869 6.7327 1.8826 9.8303 12.7830 1.9012 12.2616 1.2454 11.7066 1.4255 3.6540 10.4038 6.2115 1.3811 1.3232 2.2634 1.4279 1.7776 1.7950 2.0599 2.5042 1.5620 1.1009 3.5046 1.1860 4.6597 4.1570 7.9270 1.6354 3.9519 8.9321 1.1749 2.5840 1.2268 2.5172 1.1114 2.2282 1.1456 1.0897 1.2305 5.7300 6.1661 5.9433 6.7615 1.0382 1.0387 1.0999 1.0977 1.1008 1.0850 1.0979 1.0888 1.0933 1.0966 1.1006 0.0014 0.0031 0.0041 0.0075 0.0082 0.0198 0.0328 0.0719 0.1011 0.1960 0.1896 0.4772 0.2111 0.4502 0.5988 0.2762 0.5964 0.5806 0.8548 1.4935 2.1375 2.4900 2.5546 1.8619 1.9254 0.5486 3.2474 4.4976 0.6814 4.9160 0.5443 5.7036 0.7391 1.9644 5.8896 3.5729 0.7960 0.7842 1.4093 0.9614 1.2225 1.2641 1.4582 1.9124 1.2062 0.8929 2.8646 0.9980 4.2261 3.9924 7.9954 1.7013 4.2601 10.0761 1.4225 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