Gaussian 09 GINC-KIMIK2077 CBGUSER 000096660 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.12032199999993 0 1 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18726.inp" -scrdir="/scratch/" chk=000096660.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000096660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 31 31 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 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 0 0 1 1 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1.9457 1.9456 2.2019 1.7961 1.7958 1.7958 1.796 1.0934 1.0933 1.0939 1.094 1.0929 1.0932 1.093 1.0934 1.094 1.0934 1.0933 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 111.8695 114.5979 114.2778 106.0474 106.5472 102.6408 111.8652 114.2723 114.5996 106.5494 106.0544 102.641 110.7689 110.4871 110.5949 108.2913 108.4573 108.1553 110.5419 110.7158 110.6832 107.9823 108.4301 108.3979 110.7131 110.6903 110.5517 108.3851 107.9849 108.4254 110.7653 110.4822 110.6001 108.2931 108.4552 108.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -60.0591 174.3971 65.5481 65.5439 -59.9998 -168.8489 174.389 48.8453 -60.0038 59.7814 179.7826 -60.4987 -64.1336 55.8677 175.5863 -175.7398 -55.7386 63.9801 58.6776 178.2937 -61.4776 -177.246 -57.6299 62.5989 -66.0123 53.6039 173.8326 178.3054 -61.4789 58.6814 -57.6257 62.59 -177.2497 53.6166 173.8323 -66.0074 59.7794 179.7774 -60.4992 -64.1364 55.8617 175.5851 -175.7475 -55.7495 63.9739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 17220 LenC2= 3675 LenP2D= 11040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.49D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00158 0.00177 0.01216 0.01220 0.04738 0.05533 0.05733 0.06032 0.06389 0.06390 0.06392 0.06420 0.06473 0.06476 0.06574 0.06607 0.07064 0.07758 0.08748 0.13248 0.15529 0.15639 0.15866 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16200 0.16292 0.16483 0.16718 0.17161 0.17812 0.25690 0.26429 0.26454 0.26998 0.33253 0.34357 0.34360 0.34362 0.34425 0.34436 0.34437 0.34452 0.34475 0.34533 0.34665 0.34783 0.37749 0.41653 RFO step: Lambda=-4.69821864D-08. 1 2 3 0.00138225 0.00000121 0.00000000 0.00000116 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.97123 3.97123 4.55733 3.54237 3.54239 3.54239 3.54237 2.07994 2.08613 2.08289 2.08291 2.08616 2.07993 2.08616 2.07994 2.08291 2.07994 2.08613 2.08289 1.96597 2.03431 2.03397 1.77498 1.77486 1.84492 1.96597 2.03398 2.03431 1.77486 1.77498 1.84492 1.89993 1.90622 1.90364 1.92449 1.90326 1.92598 1.90372 1.90636 1.89965 1.92578 1.90327 1.92474 1.90636 1.89965 1.90372 1.92474 1.92578 1.90327 1.89992 1.90623 1.90364 1.92450 1.90326 1.92598 3.14094 0.95058 -0.95140 -0.95140 3.14143 1.23945 0.95058 -1.23978 3.14143 0.81156 2.91369 -1.26330 -1.33326 0.76887 2.87507 3.10241 -1.07865 1.02755 1.26769 -2.90941 -0.80707 -2.87096 -0.76487 1.33747 -1.02335 1.08274 -3.09810 -2.90943 -0.80709 1.26767 -0.76489 1.33745 -2.87098 1.08272 -3.09812 -1.02337 0.81154 2.91367 -1.26332 -1.33328 0.76885 2.87505 3.10239 -1.07867 1.02753 0.00005 0.00005 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00023 0.00023 0.00009 -0.00037 -0.00030 -0.00030 -0.00037 0.00005 0.00000 0.00003 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00003 0.00005 0.00000 0.00003 0.00009 -0.00021 -0.00013 -0.00005 0.00017 0.00020 0.00009 -0.00013 -0.00021 0.00017 -0.00005 0.00019 0.00007 0.00022 0.00012 -0.00004 -0.00023 -0.00013 -0.00005 0.00019 0.00026 -0.00015 -0.00026 0.00003 0.00019 0.00026 -0.00005 0.00003 -0.00015 -0.00026 0.00007 0.00022 0.00012 -0.00004 -0.00023 -0.00013 0.00103 0.00102 0.00078 0.00078 0.00078 0.00054 0.00102 0.00102 0.00078 -0.00175 -0.00163 -0.00158 -0.00170 -0.00158 -0.00154 -0.00192 -0.00180 -0.00175 -0.00208 -0.00219 -0.00189 -0.00192 -0.00203 -0.00173 -0.00186 -0.00197 -0.00167 -0.00219 -0.00189 -0.00209 -0.00203 -0.00173 -0.00193 -0.00197 -0.00167 -0.00187 -0.00177 -0.00164 -0.00160 -0.00172 -0.00159 -0.00155 -0.00194 -0.00181 -0.00177 0.00006 0.00006 -0.00002 0.00005 0.00001 0.00001 0.00005 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00013 -0.00012 -0.00003 0.00005 -0.00001 0.00001 0.00013 -0.00003 -0.00012 -0.00001 0.00005 0.00001 -0.00015 0.00006 -0.00001 0.00011 0.00003 -0.00005 0.00004 0.00002 -0.00011 0.00007 0.00004 -0.00006 0.00002 -0.00011 0.00004 -0.00006 0.00007 0.00004 -0.00015 0.00006 -0.00001 0.00011 0.00003 -0.00005 -0.00009 -0.00011 -0.00013 -0.00013 -0.00016 -0.00018 -0.00011 -0.00013 -0.00016 0.00000 0.00008 0.00005 -0.00013 -0.00004 -0.00007 -0.00013 -0.00005 -0.00008 -0.00034 -0.00022 -0.00034 -0.00021 -0.00009 -0.00021 -0.00016 -0.00003 -0.00016 -0.00022 -0.00035 -0.00034 -0.00009 -0.00022 -0.00021 -0.00003 -0.00016 -0.00016 0.00000 0.00008 0.00005 -0.00013 -0.00004 -0.00007 -0.00013 -0.00005 -0.00008 0.00029 0.00029 0.00007 -0.00032 -0.00029 -0.00029 -0.00032 0.00001 0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00005 0.00021 -0.00034 -0.00016 0.00000 0.00015 0.00021 0.00021 -0.00016 -0.00034 0.00015 0.00000 0.00021 -0.00008 0.00028 0.00011 0.00007 -0.00020 -0.00018 -0.00001 0.00020 0.00014 -0.00007 -0.00022 -0.00003 0.00020 0.00014 -0.00002 -0.00003 -0.00008 -0.00022 -0.00008 0.00028 0.00011 0.00007 -0.00020 -0.00018 0.00094 0.00091 0.00065 0.00065 0.00062 0.00035 0.00091 0.00088 0.00062 -0.00175 -0.00155 -0.00153 -0.00183 -0.00163 -0.00161 -0.00205 -0.00185 -0.00183 -0.00243 -0.00240 -0.00223 -0.00214 -0.00211 -0.00194 -0.00202 -0.00200 -0.00183 -0.00241 -0.00224 -0.00243 -0.00212 -0.00195 -0.00214 -0.00200 -0.00183 -0.00203 -0.00177 -0.00156 -0.00154 -0.00184 -0.00164 -0.00162 -0.00207 -0.00186 -0.00184 3.97152 3.97152 4.55740 3.54205 3.54210 3.54210 3.54204 2.07995 2.08615 2.08294 2.08295 2.08614 2.07994 2.08614 2.07994 2.08295 2.07995 2.08615 2.08294 1.96619 2.03397 2.03382 1.77498 1.77501 1.84513 1.96619 2.03382 2.03397 1.77501 1.77498 1.84513 1.89985 1.90651 1.90375 1.92456 1.90306 1.92580 1.90370 1.90657 1.89979 1.92571 1.90305 1.92470 1.90657 1.89980 1.90370 1.92470 1.92571 1.90305 1.89985 1.90651 1.90375 1.92456 1.90306 1.92580 -3.14130 0.95149 -0.95075 -0.95075 -3.14114 1.23981 0.95149 -1.23890 -3.14114 0.80981 2.91214 -1.26483 -1.33509 0.76725 2.87346 3.10035 -1.08050 1.02572 1.26526 -2.91181 -0.80930 -2.87310 -0.76698 1.33553 -1.02537 1.08074 -3.09993 -2.91183 -0.80932 1.26524 -0.76701 1.33551 -2.87312 1.08072 -3.09996 -1.02539 0.80977 2.91211 -1.26486 -1.33513 0.76721 2.87343 3.10032 -1.08053 1.02569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.004539 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.498184e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.1015 2.1015 2.4116 1.8745 1.8746 1.8746 1.8745 1.1007 1.1039 1.1022 1.1022 1.1039 1.1007 1.1039 1.1007 1.1022 1.1007 1.1039 1.1022 -DE/DX = 0.0001|-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 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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 4 4 4 18 18 19 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 112.642 116.5572 116.5382 101.6991 101.6919 105.7062 112.642 116.5383 116.5571 101.6917 101.6991 105.7062 108.858 109.2186 109.0705 110.2654 109.0485 110.3504 109.0749 109.2267 108.8419 110.3391 109.0493 110.2793 109.2264 108.8421 109.0749 110.2792 110.3392 109.0493 108.8576 109.2188 109.0706 110.2655 109.0485 110.3504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -180.0373 54.4641 -54.511 -54.511 -180.0095 71.0154 54.4641 -71.0344 -180.0095 46.499 166.9423 -72.3816 -76.3901 44.0532 164.7294 177.7549 -61.8018 58.8743 72.6331 -166.6969 -46.2416 -164.4939 -43.8239 76.6314 -58.6336 62.0364 -177.5083 -166.6978 -46.2426 72.6323 -43.8249 76.6303 -164.4948 62.0354 -177.5094 -58.6345 46.4976 166.9409 -72.3829 -76.3915 44.0518 164.7281 177.7536 -61.8031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.12032199999993 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.074012 0.000000 1.945652 3.438685 0.000000 3.438834 1.945575 2.201905 0.000000 3.149738 3.921224 1.796116 3.203269 0.000000 3.143799 4.922333 1.795765 3.213325 2.804013 0.000000 4.922489 3.143626 3.213361 1.795753 3.643468 3.525041 0.000000 3.921547 3.149619 3.203340 1.796017 4.691818 3.643595 2.803929 0.000000 3.364008 3.509615 2.411281 3.381349 1.093384 3.785274 4.000957 5.015978 0.000000 4.090697 4.163159 2.407438 3.296134 1.093257 2.951690 3.160356 4.836390 1.772291 0.000000 3.367316 4.944518 2.409331 4.198698 1.093894 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22732 0.97758 1.01033 1.05588 0.97638 1.80077 1.79388 1.80185 0.21177 0.21217 0.21115 0.71388 0.64017 0.73438 0.79314 0.53683 0.79314 0.74107 1.22732 0.97758 1.01033 1.05587 0.97640 1.80077 1.79389 1.80184 0.21177 0.21217 0.21115 0.71392 0.64025 0.73431 0.79319 0.53693 0.79293 0.74222 1.22732 0.95369 1.02682 0.95005 0.65462 1.83180 1.83382 1.83309 0.16425 0.16252 0.16392 0.59586 0.64015 0.61405 0.52707 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21.2780 -0.0073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.12032199999993 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593306 0.000000 2.101483 3.759560 0.000000 3.759561 2.101482 2.411635 0.000000 3.384168 3.995355 1.874540 3.341142 0.000000 3.383833 3.994567 1.874553 3.340984 2.988364 0.000000 3.994562 3.383835 3.340980 1.874553 4.851520 3.821868 0.000000 3.995356 3.384167 3.341143 1.874540 3.821937 4.851523 2.988366 0.000000 3.459883 4.441592 2.461527 3.591488 1.100657 3.948782 5.158109 3.496489 0.000000 4.305124 3.295514 2.468793 3.249810 1.103935 3.178433 4.929347 3.925984 1.808820 0.000000 3.675454 4.912752 2.465551 4.339000 1.102220 3.149189 5.705329 4.883562 1.793937 1.811037 0.000000 3.677361 4.909989 2.465632 4.338290 3.147120 1.102231 4.884289 5.704966 4.149659 3.451970 2.909949 0.000000 4.304524 3.293106 2.468925 3.247630 3.180701 1.103948 3.922693 4.927914 4.194481 2.975195 3.458111 1.810933 0.000000 3.457311 4.444060 2.461313 3.593904 3.948562 1.100654 3.499129 5.159885 4.812190 4.193439 4.150084 1.793953 1.808982 0.000000 3.293103 4.304524 3.247631 2.468922 4.927912 3.922704 1.103948 3.180689 5.149634 5.242412 5.695973 4.877548 4.313436 3.493236 0.000000 4.444040 3.457325 3.593891 2.461317 5.159877 3.499119 1.100655 3.948566 5.667101 5.151310 5.903696 4.565993 3.493217 2.996388 1.808982 0.000000 4.909992 3.677354 4.338289 2.465632 5.704966 4.884286 1.102231 3.147130 5.900502 5.698196 6.632492 5.960638 4.877532 4.566001 1.810934 1.793954 0.000000 4.441612 3.459866 3.591500 2.461521 3.496501 5.158116 3.948780 1.100656 2.989913 3.495401 4.562335 5.900508 5.149640 5.667113 4.194473 4.812190 4.149659 0.000000 3.295508 4.305122 3.249800 2.468795 3.925965 4.929343 3.178449 1.103935 3.495373 4.319312 4.879311 5.698189 5.242408 5.151312 2.975198 4.193450 3.452001 1.808821 0.000000 4.912741 3.675466 4.338998 2.465553 4.883567 5.705331 3.149183 1.102220 4.562326 4.879340 5.959459 6.632492 5.695976 5.903702 3.458084 4.150087 2.909950 1.793937 1.811037 0.000000 1.2970670 0.6872468 0.6095624 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 17220 LenC2= 3647 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.04D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1637.28812229750 -1637.42497936154 -0.136857064040 -1637.60648530075 -0.181505939207 -1637.61355405072 -0.007068749977 -1637.65598227729 -0.042428226564 -1637.65632924292 -0.000346965634 -1637.65635589317 -0.000026650254 -1637.65635843423 -0.000002541060 -1637.65635890347 -0.000000469233 -1637.65635915642 -0.000000252955 -1637.65635900571 0.000000150715 -1637.65635923900 -0.000000233292 -1637.65635924137 -0.000000002370 -1637.65635924152 -0.000000000154 -1637.65635924152 0.000000000001 -1637.65635924152 0.000000000004 -1637.65635924 16 1.633857793115e+03 -5.472019827109e+03 1.406048466119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86090528e-04 -2.91693616e+00 -5.58424564e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 15 15 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026377707 0.058134055 -0.034765514 -0.026388854 0.058174226 0.034810499 0.010778628 -0.022725981 0.011560408 -0.010774978 -0.022743047 -0.011531012 -0.000537740 -0.002328118 0.028598802 0.002747015 -0.027048330 -0.011988526 -0.002690908 -0.027102340 0.012077364 0.000490051 -0.002343444 -0.028647416 -0.001697394 0.005121496 0.001783749 -0.002557977 -0.006086778 0.005020591 0.005686111 0.000800454 -0.002572593 0.005521167 0.001704782 -0.000328511 -0.002074670 -0.007340373 0.003246064 0.000133945 -0.000238284 -0.006133682 0.002059484 -0.007331613 -0.003247662 -0.000163716 -0.000214495 0.006032774 -0.005521140 0.001713720 0.000320340 0.001696931 0.005118978 -0.001791254 0.002538868 -0.006063897 -0.005024244 -0.005622530 0.000798989 0.002579822 0.058174226 0.016374928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1637.70632649888 -1637.70637180090 -0.000045302021 -1637.70637181172 -0.000000010827 -1637.70665881159 -0.000286999862 -1637.70665861284 0.000000198749 -1637.70665876258 -0.000000149745 -1637.70665906031 -0.000000297731 -1637.70665906335 -0.000000003040 -1637.70665906354 -0.000000000183 -1637.70665906355 -0.000000000017 -1637.70665906353 0.000000000022 -1637.70665906353 0.000000000000 -1637.70665906 12 1.632553985786e+03 -5.384320448480e+03 1.363071146310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -88.045205 -88.045205 -76.430467 -76.430465 -9.925907 -9.925903 -9.925868 -9.925868 -7.645257 -7.645255 -6.406953 -6.406920 -5.671942 -5.671940 -5.658585 -5.658585 -5.656930 -5.656930 -4.623633 -4.623595 -4.622134 -4.622087 -4.621804 -4.621801 -0.746061 -0.718162 -0.663375 -0.657729 -0.630575 -0.626499 -0.530943 -0.486172 -0.429562 -0.410817 -0.408332 -0.406904 -0.400703 -0.395039 -0.387481 -0.384988 -0.355939 -0.343258 -0.325837 -0.325697 -0.303238 -0.217401 -0.193808 -0.193045 -0.182573 -0.083535 -0.029804 -0.029217 -0.012060 0.017461 0.037312 0.041116 0.064630 0.088939 0.109261 0.117196 0.130904 0.133355 0.140468 0.144246 0.155158 0.164753 0.180310 0.182270 0.195351 0.198818 0.232204 0.238242 0.238608 0.248758 0.269646 0.273032 0.300547 0.311777 0.327491 0.356893 0.451754 0.459331 0.497608 0.504114 0.529453 0.536982 0.546367 0.576983 0.579940 0.595506 0.598202 0.607418 0.648022 0.656332 0.718223 0.753236 0.865375 0.869539 0.892644 0.895706 0.956327 1.000368 1.048497 1.049541 1.052109 1.069731 1.079510 1.101017 1.102488 1.108173 1.120506 1.139860 4.605775 4.652510 4.727110 4.737277 4.742758 4.759386 5.149708 5.150337 5.152245 5.153950 5.200744 5.242903 6.276652 6.384165 7.266611 7.275169 22.517269 22.532889 22.547059 22.575544 166.649390 166.790720 191.453557 191.461642 121.096587 121.096596 106.131301 106.131564 15.954631 15.955152 15.955209 15.955385 18.393681 18.393694 15.599236 15.599159 17.449217 17.449270 17.469410 17.469424 17.471494 17.471497 14.663178 14.664392 14.667005 14.668491 14.667597 14.667806 1.588055 1.602947 1.352224 1.386710 2.075144 2.007675 2.016204 2.033022 1.037445 1.138750 1.034899 1.074651 0.992185 1.049461 1.006039 1.039192 1.294591 1.395552 1.533601 1.813873 1.865614 1.653203 1.704836 1.719595 1.820546 2.568047 2.420963 2.129460 1.486900 1.832768 1.677862 1.573417 1.142487 0.855866 1.084618 1.138570 1.121424 0.954146 1.030449 1.012678 1.212209 1.165180 1.329715 1.344520 1.393068 1.316256 1.437212 1.433098 1.350053 1.485320 1.939181 1.552992 1.613255 1.236261 1.015881 1.651104 2.399809 2.680326 2.568134 2.801120 2.693975 2.741933 2.610922 2.373796 2.332280 2.740453 2.661858 2.695089 2.774479 2.916139 2.662616 2.664566 3.020432 2.996559 2.791127 3.196689 2.611675 2.716744 2.620943 2.527036 2.659726 2.546110 2.592203 2.704238 2.580883 2.578147 2.617785 2.626719 11.860283 11.560634 11.498914 11.524971 11.737059 11.509144 13.840078 13.832694 13.842974 13.833189 13.723316 13.673144 25.400586 25.563855 29.531217 29.523326 57.395568 57.394580 57.392711 57.391887 431.417996 431.573928 494.928878 494.937811 1.632553985786D+03 PT1786.800S 2017-06-29T04:26:25.000+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 S S P P C C C C H H H H H H H H H H H H -0.231660 -0.231664 0.299005 0.299011 -0.846139 -0.864064 -0.864052 -0.846112 0.307859 0.236505 0.285734 0.295382 0.242030 0.275365 0.242014 0.275328 0.295394 0.307854 0.236487 0.285722 0.00000 -9.92590 -9.92587 -9.92587 -7.64526 -7.64525 -6.40695 -6.40692 -5.67194 -5.67194 -5.65858 -5.65858 -5.65693 -5.65693 -4.62363 -4.62360 -4.62213 -4.62209 -4.62180 -4.62180 -0.74606 -0.71816 -0.66337 -0.65773 -0.63057 -0.62650 -0.53094 -0.48617 -0.42956 -0.41082 -0.40833 -0.40690 -0.40070 -0.39504 -0.38748 -0.38499 -0.35594 -0.34326 -0.32584 -0.32570 -0.30324 -0.21740 -0.19381 -0.19305 -0.18257 -0.08354 -0.02980 -0.02922 -0.01206 0.01746 0.03731 0.04112 0.06463 0.08894 0.10926 0.11720 0.13090 0.13336 0.14047 0.14425 0.15516 0.16475 0.18031 0.18227 0.19535 0.19882 0.23220 0.23824 0.23861 0.24876 0.26965 0.27303 0.30055 0.31178 0.32749 0.35689 0.45175 0.45933 0.49761 0.50411 0.52945 0.53698 0.54637 0.57698 0.57994 0.59551 0.59820 0.60742 0.64802 0.65633 0.71822 0.75324 0.86537 0.86954 0.89264 0.89571 0.95633 1.00037 1.04850 1.04954 1.05211 1.06973 1.07951 1.10102 1.10249 1.10817 1.12051 1.13986 4.60577 4.65251 4.72711 4.73728 4.74276 4.75939 5.14971 5.15034 5.15225 5.15395 5.20074 5.24290 6.27665 6.38416 7.26661 7.27517 22.51727 22.53289 22.54706 22.57554 166.64939 166.79072 191.45356 191.46164 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 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74112 1.22726 0.97849 1.01017 1.06343 0.95479 1.80239 1.80654 1.78416 0.21228 0.21127 0.21413 0.72172 0.78088 0.50403 0.91335 0.98711 0.39247 0.74112 1.22726 0.97849 1.01017 1.06343 0.95479 1.80239 1.80654 1.78416 0.21228 0.21127 0.21413 0.72172 0.78088 0.50403 0.91335 0.98711 0.39247 0.74230 1.22721 0.95538 1.02667 0.95208 0.71514 1.82984 1.83081 1.83118 0.16634 0.16551 0.16359 0.54353 0.57151 0.59412 0.57344 0.39243 0.39319 0.74230 1.22721 0.95538 1.02667 0.95208 0.71514 1.82984 1.83081 1.83118 0.16634 0.16551 0.16359 0.54353 0.57151 0.59412 0.57344 0.39243 0.39319 1.17420 0.81439 0.71427 0.81063 0.93362 0.87845 0.92304 0.22328 0.18030 0.18514 1.17420 0.81439 0.71426 0.81065 0.93362 0.87839 0.92310 0.22314 0.18032 0.18525 1.17420 0.81439 0.71426 0.81065 0.93362 0.87843 0.92307 0.22313 0.18035 0.18522 1.17420 0.81439 0.71427 0.81063 0.93363 0.87841 0.92307 0.22328 0.18027 0.18517 0.50167 0.22403 0.49743 0.22433 0.50099 0.22432 0.50099 0.22443 0.49742 0.22430 0.50165 0.22396 0.49742 0.22430 0.50165 0.22396 0.50099 0.22443 0.50167 0.22403 0.49743 0.22433 0.50099 0.22432 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S P P C C C C H H H H H H H H H H H H -0.305570 -0.305570 0.325729 0.325729 -0.837315 -0.837327 -0.837326 -0.837315 0.274306 0.278236 0.274689 0.274576 0.278288 0.274388 0.278288 0.274388 0.274576 0.274306 0.278236 0.274689 0.00000 8.09145441e-07 1.05067849e-03 2.07159721e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0027 0.0000 0.0027 -80.3747 -75.9907 -97.9916 -0.0026 17.2552 0.0028 4.4110 8.7950 -13.2059 -0.0026 17.2552 0.0028 0.0159 138.4762 0.0235 0.0081 48.8401 0.0041 0.0037 59.5093 0.0027 -10.4769 -1276.2993 -690.7661 -1129.3114 -0.0375 272.8950 -0.0312 0.0365 243.0353 0.0180 -334.5546 -448.1476 -323.2210 0.0151 81.4585 -0.0103 0 -1637.7066591 2.966E-9 2.648E-5 3.2794445,6.5388321,-9.8182766,-0.0019227,12.8288318,0.0020687 C01[X(C4H12P2S2)] 0.0000008 0.0010507 0.0000021 @ 0.000036666 0.000010669 -0.000041252 -0.000036741 0.000010488 0.000041477 -0.000012832 -0.000010622 0.000089929 0.000012876 -0.000010529 -0.000090256 -0.000048197 -0.000037986 -0.000030325 -0.000036739 0.000039169 -0.000026950 0.000036896 0.000039178 0.000027011 0.000048281 -0.000038170 0.000030484 0.000015410 -0.000001023 -0.000007379 0.000012129 0.000006368 0.000005915 0.000006217 0.000009250 0.000013073 0.000006310 -0.000010754 0.000004919 0.000007009 -0.000002509 0.000004004 0.000006493 -0.000002529 0.000006189 -0.000007061 -0.000002419 -0.000004120 -0.000006478 -0.000002539 -0.000006350 -0.000006322 -0.000010755 -0.000004989 -0.000015502 -0.000001012 0.000007489 -0.000012158 0.000006468 -0.000005851 -0.000006258 0.000009255 -0.000013018 174.12032199999993 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000096660 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C4H12P2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.12032199999993 0 1 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19652.inp" -scrdir="/scratch/" chk=000096660-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 000096660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 32 31 31 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 30.9737634 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 0 0 1 1 0 0 0 0 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 (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| 0.000204 0.000059 0.009525 0.003921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.855096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.9886436690 136 288 136 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.12032199999993 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.593306 0.000000 2.101483 3.759561 0.000000 3.759560 2.101483 2.411635 0.000000 3.384168 3.995356 1.874541 3.341142 0.000000 3.383833 3.994567 1.874553 3.340984 2.988364 0.000000 3.994561 3.383835 3.340980 1.874553 4.851520 3.821868 0.000000 3.995356 3.384167 3.341143 1.874540 3.821938 4.851523 2.988365 0.000000 3.459883 4.441592 2.461527 3.591488 1.100657 3.948783 5.158109 3.496489 0.000000 4.305124 3.295515 2.468794 3.249810 1.103934 3.178433 4.929347 3.925984 1.808820 0.000000 3.675453 4.912752 2.465551 4.338999 1.102219 3.149188 5.705328 4.883562 1.793938 1.811037 0.000000 3.677361 4.909989 2.465632 4.338290 3.147121 1.102231 4.884289 5.704967 4.149660 3.451970 2.909948 0.000000 4.304524 3.293107 2.468925 3.247631 3.180701 1.103948 3.922694 4.927915 4.194482 2.975196 3.458111 1.810933 0.000000 3.457311 4.444060 2.461312 3.593904 3.948561 1.100654 3.499130 5.159885 4.812190 4.193439 4.150083 1.793953 1.808982 0.000000 3.293103 4.304525 3.247630 2.468922 4.927912 3.922704 1.103948 3.180689 5.149635 5.242412 5.695973 4.877548 4.313437 3.493236 0.000000 4.444040 3.457325 3.593890 2.461318 5.159877 3.499119 1.100655 3.948566 5.667102 5.151310 5.903696 4.565993 3.493218 2.996389 1.808982 0.000000 4.909991 3.677354 4.338288 2.465631 5.704966 4.884286 1.102231 3.147129 5.900502 5.698196 6.632491 5.960638 4.877532 4.566001 1.810934 1.793954 0.000000 4.441612 3.459866 3.591500 2.461521 3.496501 5.158116 3.948779 1.100657 2.989913 3.495401 4.562335 5.900508 5.149641 5.667112 4.194473 4.812190 4.149658 0.000000 3.295508 4.305122 3.249800 2.468795 3.925965 4.929343 3.178448 1.103935 3.495373 4.319312 4.879310 5.698189 5.242408 5.151312 2.975198 4.193450 3.452001 1.808821 0.000000 4.912741 3.675466 4.338998 2.465553 4.883567 5.705331 3.149183 1.102219 4.562326 4.879339 5.959459 6.632492 5.695977 5.903703 3.458085 4.150087 2.909951 1.793937 1.811037 0.000000 C4H12P2S2 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 0 174.12032199999993 AuxInfo=1/0/N:5,6,3,1;7,8,4,2/E:2*(1,2)/CRV:2*4.1/rA:20S1S1PPCCCCHHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;; 1.2970669 0.6872468 0.6095623 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= 3916 NPrTT= 17220 LenC2= 3647 LenP2D= 10813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 6.04D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1637.34073303943 -1637.47315032984 -0.132417290407 -1637.62719754073 -0.154047210884 -1637.63494094208 -0.007743401355 -1637.70595232471 -0.071011382626 -1637.70633213388 -0.000379809178 -1637.70637703084 -0.000044896954 -1637.70638019350 -0.000003162659 -1637.70670471611 -0.000324522616 -1637.70670508460 -0.000000368484 -1637.70670507085 0.000000013746 -1637.70670509074 -0.000000019892 -1637.70670509591 -0.000000005168 -1637.70670509654 -0.000000000633 -1637.70670509655 -0.000000000003 -1637.70670509655 -0.000000000005 -1637.70670510 16 1.632553470288e+03 -5.384318977896e+03 1.363070158842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690246. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.77D-15 1.59D-09 XBig12= 7.92D+02 2.37D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.77D-15 1.59D-09 XBig12= 1.54D+02 3.52D+00. 60 vectors produced by pass 2 Test12= 6.77D-15 1.59D-09 XBig12= 2.35D+00 3.14D-01. 60 vectors produced by pass 3 Test12= 6.77D-15 1.59D-09 XBig12= 1.04D-03 5.50D-03. 33 vectors produced by pass 4 Test12= 6.77D-15 1.59D-09 XBig12= 7.41D-08 4.08D-05. 5 vectors produced by pass 5 Test12= 6.77D-15 1.59D-09 XBig12= 4.60D-12 3.16D-07. 2 vectors produced by pass 6 Test12= 6.77D-15 1.59D-09 XBig12= 1.18D-15 7.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.753 21.152 127.934 0.000 0.000 102.445 471.413 133.012 266.442 0.000 0.000 165.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT502.600S 2017-06-29T04:29:28.000+02:00 -88.04523 -88.04523 -76.43049 -76.43048 -9.92591 -9.92590 -9.92587 -9.92587 -7.64528 -7.64528 -6.40697 -6.40693 -5.67197 -5.67197 -5.65861 -5.65861 -5.65696 -5.65696 -4.62365 -4.62361 -4.62215 -4.62210 -4.62182 -4.62182 -0.74607 -0.71816 -0.66337 -0.65773 -0.63058 -0.62651 -0.53095 -0.48617 -0.42957 -0.41082 -0.40833 -0.40691 -0.40070 -0.39504 -0.38748 -0.38499 -0.35594 -0.34326 -0.32585 -0.32571 -0.30325 -0.21742 -0.19381 -0.19305 -0.18259 -0.08354 -0.02980 -0.02921 -0.01209 0.01746 0.03730 0.04111 0.06463 0.08895 0.10925 0.11720 0.13090 0.13336 0.14047 0.14425 0.15516 0.16476 0.18031 0.18227 0.19535 0.19881 0.23220 0.23824 0.23860 0.24875 0.26964 0.27303 0.30055 0.31178 0.32749 0.35689 0.45174 0.45931 0.49760 0.50411 0.52944 0.53695 0.54632 0.57697 0.57993 0.59553 0.59816 0.60744 0.64799 0.65631 0.71818 0.75322 0.86535 0.86954 0.89266 0.89571 0.95632 1.00037 1.04849 1.04954 1.05211 1.06973 1.07951 1.10102 1.10249 1.10817 1.12051 1.13986 4.60576 4.65249 4.72710 4.73726 4.74274 4.75938 5.14975 5.15038 5.15223 5.15393 5.20071 5.24286 6.27664 6.38415 7.26658 7.27514 22.51727 22.53289 22.54706 22.57555 166.64937 166.79070 191.45353 191.46161 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 S S P P C C C C H H H H H H H H H H H H -0.305496 -0.305496 0.325566 0.325566 -0.837252 -0.837268 -0.837267 -0.837253 0.274305 0.278224 0.274684 0.274572 0.278276 0.274389 0.278276 0.274388 0.274572 0.274305 0.278224 0.274684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S S P P C C C C -0.305496 -0.305496 0.325566 0.325566 -0.010039 -0.010031 -0.010031 -0.010039 0.00000 -1.71555914e-06 1.09267843e-06 1.05150852e-03 1.74752687e+02 2.11520947e+01 1.27933518e+02 8.86204884e-06 -1.61863938e-05 1.02445007e+02 -8.0148 -0.0028 -0.0025 0.0006 11.2297 14.4366 19.4280 81.1430 105.4455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2345 81.1430 105.4455 115.0134 120.9279 142.5520 158.4215 160.4559 174.1450 179.0486 189.9648 208.5806 234.0007 234.4906 237.6660 340.2588 482.2073 509.0390 667.0186 667.9869 698.0454 703.5957 882.8727 900.0336 915.4258 918.1868 950.1038 981.5265 998.2490 1003.2834 1316.6530 1320.9327 1333.3287 1336.2553 1426.5698 1429.3287 1434.4061 1438.3348 1440.9323 1441.2856 1445.7165 1453.9890 2999.4895 2999.7230 3000.3568 3000.6528 3117.1187 3117.3461 3118.3947 3118.5532 3136.1178 3137.0790 3137.1261 3138.0034 4.3518 6.0296 2.9242 7.2248 1.0397 1.0577 1.0828 3.0298 1.0439 2.9815 3.9408 2.7705 3.4816 4.7639 3.2469 6.2492 9.2869 8.2238 6.3432 6.1384 5.1954 5.3566 1.1969 1.2838 1.2705 1.2230 1.3019 1.3785 1.3539 1.3723 1.1579 1.1546 1.1533 1.1506 1.0502 1.0485 1.0493 1.0448 1.0493 1.0436 1.0455 1.0437 1.0320 1.0319 1.0318 1.0318 1.1021 1.1019 1.1018 1.1019 1.1016 1.1017 1.1012 1.1017 0.0003 0.0234 0.0192 0.0563 0.0090 0.0127 0.0160 0.0460 0.0187 0.0563 0.0838 0.0710 0.1123 0.1543 0.1081 0.4263 1.2723 1.2555 1.6628 1.6138 1.4916 1.5624 0.5497 0.6127 0.6273 0.6075 0.6924 0.7825 0.7949 0.8139 1.1827 1.1870 1.2080 1.2105 1.2592 1.2620 1.2720 1.2736 1.2836 1.2772 1.2874 1.3000 5.4703 5.4706 5.4726 5.4737 6.3094 6.3092 6.3128 6.3136 6.3834 6.3878 6.3854 6.3918 8.1557 15.0935 2.3056 0.0000 0.0003 0.1858 0.4009 0.0001 0.0002 0.0000 5.5134 1.2090 0.0000 0.0000 16.4494 0.0000 67.7651 0.0000 0.0000 27.1160 0.0000 13.7823 9.0464 0.0000 12.2789 0.0002 168.1287 0.0000 0.0000 88.7761 0.0000 49.1415 31.1007 0.0001 21.1559 0.0013 0.0006 0.0000 3.9416 29.1064 32.7798 0.0001 7.8401 0.1726 10.1307 0.0351 0.0080 0.0782 0.0014 1.5453 0.0000 5.5597 3.3194 0.0002 16 16 15 15 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.02 0.00 0.00 -0.02 0.07 0.14 -0.13 -0.07 -0.14 -0.13 0.07 0.14 -0.13 -0.07 -0.14 -0.13 0.04 0.23 -0.08 0.10 0.08 -0.19 0.11 0.18 -0.20 -0.11 -0.18 -0.20 -0.10 -0.08 -0.19 -0.04 -0.23 -0.08 0.10 0.08 -0.19 0.04 0.23 -0.08 0.11 0.18 -0.20 -0.04 -0.23 -0.08 -0.10 -0.08 -0.19 -0.11 -0.18 -0.20 -0.18 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