Gaussian 09 GINC-KIMIK2068 CBGUSER 000177816 EM64L-G09RevD.01 14-Sep-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 185.0796095999999 0 1 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6285.inp" -scrdir="/scratch/" chk=000177816.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 000177816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 10 11 11 11 13 13 13 10 12 12 9 11 9 7 8 9 10 14 15 16 17 18 19 12 13 20 21 22 23 24 1.3585 1.348 1.3508 1.3673 1.4313 1.2259 1.5362 1.5393 1.5368 1.522 1.096 1.0967 1.0964 1.0962 1.0962 1.0967 1.3394 1.5138 1.0956 1.0958 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 7 8 8 9 6 6 6 14 14 15 6 6 6 17 17 18 4 4 5 1 1 6 4 4 4 13 13 20 2 2 3 11 11 11 22 22 23 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 6 12 12 13 20 21 20 21 21 3 10 10 22 23 24 23 24 24 115.7429 109.1172 107.5243 115.3379 110.9197 107.4096 106.5252 111.5282 111.7727 111.6108 106.3502 108.5579 106.7481 111.4394 111.259 111.4004 107.7348 108.0761 106.7186 124.7475 110.5333 124.6616 116.1824 115.6289 128.1884 109.0056 109.4634 109.447 109.7458 109.7362 109.4283 119.0449 121.905 119.0498 110.9615 110.5959 110.5953 108.8516 108.8547 106.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 1 1 6 6 4 4 4 20 20 20 21 21 21 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 5 6 13 20 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 5 4 5 4 5 1 12 1 12 1 12 2 3 2 3 22 23 24 22 23 24 22 23 24 -0.0021 -177.3456 179.9953 -59.9578 59.97 -62.106 56.8036 176.275 177.5135 -63.577 55.8944 58.8578 177.7673 -62.7613 65.1345 -55.1259 -174.0733 -176.5927 63.147 -55.8005 -60.5532 179.1865 60.2391 53.1712 -124.175 -66.063 116.5908 177.3518 0.0056 178.9699 -0.7898 -59.1441 121.0962 59.7607 -119.9989 0.2349 -179.9397 179.9957 -0.1789 -179.9831 -59.0787 59.109 60.1445 -178.9511 -60.7634 -60.1366 60.7678 178.9555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4674 LenP2D= 15987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.96D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00252 0.00272 0.00363 0.00583 0.01241 0.01653 0.02157 0.02764 0.03919 0.04373 0.04924 0.05163 0.05425 0.05499 0.05512 0.05654 0.05660 0.05729 0.05787 0.05831 0.06392 0.11023 0.13561 0.14349 0.15701 0.15837 0.15913 0.16000 0.16003 0.16019 0.16043 0.16071 0.16202 0.16569 0.21392 0.22842 0.23938 0.24645 0.24986 0.25409 0.26805 0.27717 0.28180 0.28820 0.30898 0.32473 0.33796 0.33983 0.34038 0.34064 0.34121 0.34128 0.34168 0.34236 0.34244 0.34358 0.34822 0.36170 0.36686 0.48442 0.51827 0.53946 0.54789 0.61260 0.91064 RFO step: Lambda=-4.06601882D-08. 1 2 0.00112804 0.00000063 0.00000050 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.67271 2.60625 2.61547 2.62721 2.83468 2.36234 2.94523 2.94524 2.93870 2.86193 2.08497 2.08347 2.08305 2.08725 2.08094 2.08265 2.55166 2.88046 2.08742 2.08802 2.08858 2.08511 2.08491 2.02381 1.91003 1.86564 1.97537 1.94470 1.89751 1.87093 1.92713 1.89196 1.95832 1.89408 1.89250 1.89871 1.91250 1.91321 1.94525 1.90383 1.89337 1.89513 2.15424 1.93643 2.19126 1.97652 2.00957 2.29708 1.86374 1.88473 1.88692 1.96820 1.96860 1.88829 1.92808 2.16298 2.19212 1.91319 1.93881 1.93724 1.88960 1.88997 1.89371 -0.00155 -3.09180 -3.13337 -1.01227 1.02702 -1.06503 1.00764 3.10481 3.10989 -1.10063 0.99654 1.05415 3.12682 -1.05920 1.05430 -1.03447 -3.13301 3.11380 1.02502 -1.07352 -1.11124 3.08317 0.98463 1.36592 -1.72300 -0.72011 2.47415 -2.79420 0.40005 -3.05168 0.08487 -0.92546 2.21109 1.17886 -1.96777 0.01536 -3.13155 -3.12111 0.01516 3.13857 -1.05706 1.05154 1.07121 -3.12443 -1.01582 -1.07434 1.01321 3.12182 -0.00001 0.00002 -0.00004 0.00004 0.00000 -0.00007 -0.00001 0.00003 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -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 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00007 0.00008 -0.00002 0.00002 -0.00018 -0.00006 -0.00008 0.00011 -0.00013 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 0.00024 -0.00001 -0.00021 -0.00003 0.00004 0.00001 0.00008 0.00001 -0.00003 -0.00001 -0.00006 0.00005 -0.00006 -0.00005 0.00001 -0.00002 0.00007 0.00001 -0.00013 0.00013 0.00009 0.00000 -0.00009 0.00002 0.00004 0.00005 -0.00006 -0.00003 -0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00047 0.00019 -0.00026 -0.00030 -0.00026 -0.00030 -0.00028 -0.00030 -0.00017 -0.00016 -0.00018 -0.00037 -0.00035 -0.00037 -0.00048 -0.00049 -0.00050 -0.00033 -0.00033 -0.00034 -0.00043 -0.00043 -0.00044 -0.00104 -0.00132 -0.00103 -0.00132 -0.00089 -0.00118 0.00044 -0.00030 0.00037 -0.00037 0.00013 -0.00062 -0.00017 -0.00019 0.00058 0.00056 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00010 0.00006 -0.00005 0.00000 0.00006 -0.00014 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00008 -0.00007 -0.00007 -0.00005 0.00010 -0.00002 0.00012 0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00004 -0.00011 -0.00002 -0.00002 0.00006 0.00004 0.00004 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00007 -0.00009 -0.00003 -0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00007 0.00006 -0.00003 -0.00001 -0.00004 -0.00005 -0.00018 0.00003 -0.00071 -0.00068 -0.00067 0.00023 0.00020 0.00018 0.00018 0.00016 0.00013 0.00012 0.00009 0.00006 -0.00032 -0.00031 -0.00035 -0.00038 -0.00038 -0.00041 -0.00019 -0.00019 -0.00022 0.00035 0.00057 0.00042 0.00064 0.00032 0.00053 -0.00054 -0.00070 -0.00068 -0.00084 -0.00050 -0.00066 0.00005 0.00013 0.00021 0.00029 0.00001 0.00008 0.00004 -0.00008 -0.00002 -0.00006 -0.00008 -0.00001 -0.00005 -0.00008 0.00008 -0.00008 0.00012 -0.00012 -0.00011 -0.00008 0.00018 -0.00027 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00010 0.00017 -0.00006 -0.00010 -0.00006 0.00015 0.00004 0.00009 0.00004 -0.00007 0.00000 -0.00010 -0.00006 -0.00008 -0.00006 0.00007 0.00003 0.00011 0.00003 -0.00012 0.00010 0.00008 -0.00001 -0.00007 0.00006 0.00011 -0.00003 -0.00009 -0.00004 0.00000 0.00012 -0.00006 -0.00006 0.00007 0.00006 -0.00001 -0.00001 -0.00006 -0.00006 0.00029 0.00022 -0.00096 -0.00098 -0.00093 -0.00007 -0.00008 -0.00012 0.00001 0.00000 -0.00004 -0.00025 -0.00026 -0.00031 -0.00080 -0.00080 -0.00084 -0.00071 -0.00071 -0.00076 -0.00062 -0.00062 -0.00067 -0.00069 -0.00075 -0.00061 -0.00068 -0.00058 -0.00065 -0.00010 -0.00100 -0.00031 -0.00121 -0.00038 -0.00128 -0.00012 -0.00006 0.00079 0.00085 -0.00006 0.00001 -0.00003 -0.00018 -0.00011 -0.00015 -0.00009 -0.00002 -0.00005 2.67264 2.60633 2.61539 2.62733 2.83455 2.36223 2.94515 2.94541 2.93843 2.86195 2.08494 2.08346 2.08308 2.08721 2.08093 2.08267 2.55169 2.88045 2.08740 2.08800 2.08856 2.08510 2.08491 2.02384 1.90993 1.86581 1.97530 1.94460 1.89745 1.87108 1.92717 1.89204 1.95836 1.89401 1.89250 1.89861 1.91244 1.91313 1.94518 1.90390 1.89340 1.89523 2.15426 1.93630 2.19136 1.97660 2.00956 2.29701 1.86380 1.88485 1.88689 1.96811 1.96856 1.88830 1.92820 2.16292 2.19206 1.91326 1.93887 1.93723 1.88959 1.88991 1.89365 -0.00126 -3.09158 -3.13434 -1.01325 1.02609 -1.06510 1.00756 3.10468 3.10990 -1.10063 0.99650 1.05390 3.12656 -1.05950 1.05351 -1.03527 -3.13385 3.11309 1.02431 -1.07427 -1.11186 3.08255 0.98397 1.36524 -1.72376 -0.72072 2.47347 -2.79478 0.39941 -3.05178 0.08387 -0.92577 2.20988 1.17849 -1.96905 0.01524 -3.13161 -3.12032 0.01601 3.13851 -1.05706 1.05152 1.07102 -3.12454 -1.01597 -1.07443 1.01319 3.12176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.004229 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.515477e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 10 11 11 11 13 13 13 10 12 12 9 11 9 7 8 9 10 14 15 16 17 18 19 12 13 20 21 22 23 24 1.4143 1.3792 1.384 1.3903 1.5 1.2501 1.5585 1.5586 1.5551 1.5145 1.1033 1.1025 1.1023 1.1045 1.1012 1.1021 1.3503 1.5243 1.1046 1.1049 1.1052 1.1034 1.1033 -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 = -0.0001|-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 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 9 7 7 7 8 8 9 6 6 6 14 14 15 6 6 6 17 17 18 4 4 5 1 1 6 4 4 4 13 13 20 2 2 3 11 11 11 22 22 23 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 11 8 9 10 9 10 10 14 15 16 15 16 16 17 18 19 18 19 19 5 6 6 6 12 12 13 20 21 20 21 21 3 10 10 22 23 24 23 24 24 115.9558 109.4367 106.8932 113.1801 111.4233 108.7193 107.1965 110.4164 108.4011 112.2035 108.5226 108.4321 108.7883 109.578 109.6189 111.4544 109.0812 108.4821 108.5828 123.4286 110.9491 125.5499 113.2462 115.14 131.6132 106.7845 107.9873 108.1125 112.7696 112.7925 108.1911 110.4707 123.9296 125.5991 109.6179 111.0857 110.9955 108.2662 108.2876 108.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 9 9 9 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 1 1 6 6 4 4 4 20 20 20 21 21 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 9 9 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 6 13 20 21 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 4 5 4 5 4 5 1 12 1 12 1 12 2 3 2 3 22 23 24 22 23 24 22 23 -0.0887 -177.1471 -179.5291 -57.9988 58.8438 -61.0218 57.7334 177.8923 178.1835 -63.0613 57.0976 60.3985 179.1537 -60.6875 60.4071 -59.2708 -179.5083 178.4075 58.7295 -61.508 -63.6694 176.6527 56.4152 78.2617 -98.7209 -41.2593 141.7581 -160.0961 22.9214 -174.8482 4.8628 -53.025 126.6861 67.5439 -112.745 0.8802 -179.4248 -178.8265 0.8685 179.8268 -60.5654 60.2491 61.3755 -179.0166 -58.2022 -61.5554 58.0525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.0796095999999 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.640608 0.000000 3.529644 2.325890 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13095 0.86132 1.02612 0.91441 1.42594 1.14884 1.35754 0.47888 0.34043 0.46381 1.13099 0.86129 1.03040 0.91118 1.21182 1.30312 1.40870 0.36659 0.43169 0.48730 1.13097 0.86131 1.02836 0.91036 1.41540 1.15443 1.36098 0.48793 0.34112 0.45881 1.13230 0.85934 0.94621 0.88216 1.00323 1.21764 1.23787 0.13231 0.39847 0.43175 1.13249 0.85917 0.97659 0.84329 1.30565 1.05819 1.03111 0.42469 0.23048 0.32678 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-1.7970 -4.8641 -2431.7185 -520.5120 -388.1319 47.3070 33.1079 -3.5747 -12.1648 -17.8207 -8.9206 -517.1468 -482.7943 -153.3053 7.3634 -6.1939 -0.5727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.0796095999999 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.724412 0.000000 3.658883 2.269987 0.000000 4.072076 6.000078 5.306088 0.000000 3.134599 4.539723 4.241082 2.326037 0.000000 2.446380 3.866960 3.161759 2.428401 2.498321 0.000000 3.829572 4.433469 2.876955 3.065487 3.346276 1.558547 0.000000 2.860039 4.749926 4.328150 2.798310 3.686019 1.558552 2.544559 0.000000 2.972229 4.675226 4.124791 1.390261 1.250097 1.555094 2.501195 2.572536 0.000000 1.414340 2.409209 2.431993 3.682515 2.805010 1.514470 2.565323 2.497548 2.470734 0.000000 5.136268 7.072900 6.459023 1.500046 2.752473 3.823029 4.380860 4.253248 2.451219 4.903063 0.000000 2.333721 1.379168 1.384047 4.832352 3.632178 2.613996 3.055835 3.668066 3.553608 1.350279 5.993202 0.000000 6.318489 8.384891 7.656657 2.427775 4.240698 4.838779 5.238114 4.893195 3.719731 6.095299 1.524273 7.244607 0.000000 4.121982 4.340368 2.671739 4.047154 4.311984 2.201384 1.103318 2.796156 3.478001 2.834536 5.427285 3.042875 6.200496 0.000000 4.612898 5.514466 3.954779 2.762532 3.729648 2.174737 1.102526 2.737609 2.731388 3.494117 4.009060 4.138079 4.593635 1.790460 0.000000 4.202720 4.347323 2.537250 3.480403 3.208170 2.223193 1.102302 3.523955 2.737910 2.863536 4.558438 3.018124 5.564884 1.789260 1.792617 0.000000 3.223464 4.662850 4.204216 3.841000 4.580041 2.191518 2.778797 1.104527 3.524762 2.765325 5.320109 3.658462 5.905090 2.574694 3.083819 3.806930 0.000000 3.866342 5.773400 5.099510 2.473620 4.032509 2.189568 2.768655 1.101187 2.800752 3.454390 3.870771 4.608800 4.202982 3.131475 2.501798 3.781407 1.796614 0.000000 2.510741 4.862088 4.930210 3.082016 3.794857 2.213640 3.518378 1.102092 2.851367 2.733678 4.361758 4.002739 5.016662 3.814121 3.755849 4.395286 1.790634 1.789053 0.000000 4.917848 7.013032 6.747326 2.119831 2.685776 4.149348 5.002878 4.550697 2.697257 4.970492 1.104617 6.091845 2.201565 6.028566 4.813033 5.169808 5.651476 4.346628 4.403116 0.000000 5.542668 7.127425 6.330872 2.121688 2.697747 4.123896 4.415561 4.870929 2.705470 5.128943 1.104932 6.039142 2.202089 5.511039 4.078052 4.329717 5.883437 4.557726 5.118549 1.789727 0.000000 7.170734 9.226407 8.543815 3.399792 4.882610 5.827567 6.225230 5.957465 4.580480 7.009572 2.162448 8.130953 1.105228 7.222816 5.596171 6.445348 6.987910 5.299505 6.015594 2.549699 2.551353 0.000000 6.739329 8.618442 7.615834 2.685598 4.669208 4.919204 4.997734 4.973703 4.004816 6.307152 2.179686 7.382340 1.103391 5.905496 4.177957 5.327335 5.881203 4.151847 5.312795 3.116215 2.550846 1.789822 0.000000 6.232333 8.521078 7.962711 2.681561 4.660157 4.937533 5.520970 4.657105 3.996652 6.175895 2.178473 7.422573 1.103287 6.388496 4.895744 6.027845 5.645763 3.915650 4.623878 2.549823 3.115773 1.789979 1.790898 0.000000 1.5372154 0.3900330 0.3795825 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4660 LenP2D= 15848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.22D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -760.242316129378 -760.220910218950 0.021405910428 -760.427076600873 -0.206166381924 -760.429109731839 -0.002033130966 -760.508638808455 -0.079529076616 -760.524541570698 -0.015902762242 -760.524917961883 -0.000376391186 -760.525111743294 -0.000193781411 -760.525117497384 -0.000005754090 -760.525025711363 0.000091786022 -760.525025889852 -0.000000178489 -760.525025918889 -0.000000029037 -760.525026054703 -0.000000135814 -760.525026073810 -0.000000019107 -760.525026074729 -0.000000000919 -760.525026074811 -0.000000000082 -760.525026074827 -0.000000000016 -760.525026074822 0.000000000005 -760.525026075 18 7.578829249032e+02 -3.544102094375e+03 1.148882920357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32645642e+00 -1.05084971e+00 -3.46641365e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001434718 0.030624154 -0.019703181 -0.025224833 0.001951464 0.009968399 -0.023621424 -0.020888642 0.021184106 -0.004856394 -0.017525361 -0.013305717 0.001483444 0.031579590 0.018065753 -0.003324785 0.001942542 -0.003442926 -0.001896443 -0.010180331 0.004810254 0.007385793 0.003396007 -0.010763430 -0.013911217 -0.021080271 -0.012847321 0.010310518 -0.023265835 0.010343620 0.027353176 0.011715521 0.010538287 0.028172439 0.007060937 -0.015910585 -0.001952266 -0.008074099 -0.004892113 -0.004388608 -0.001212615 -0.000762298 0.004970739 0.004390259 -0.003754305 -0.001992839 -0.001038236 0.004464669 -0.005033732 -0.002607516 0.000150636 0.004517201 -0.002869184 0.001521225 -0.001924329 0.004726522 -0.002417920 -0.001980856 0.007923094 0.000268095 -0.003268539 0.004712509 0.005687731 0.004421672 0.003554482 0.002764414 0.000747110 -0.005265172 0.004117142 0.002579456 0.000430180 -0.006084540 0.031579590 0.011718478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -760.541842740945 -760.541852699019 -0.000009958074 -760.541852610206 0.000000088813 -760.541852743777 -0.000000133571 -760.541852749642 -0.000000005865 -760.541852754661 -0.000000005020 -760.541852754878 -0.000000000216 -760.541852754912 -0.000000000034 -760.541852754921 -0.000000000009 -760.541852755 9 7.571042672821e+02 -3.510277026254e+03 1.132511099059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 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 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 -24.321105 -24.315089 -24.290466 -18.817590 -18.771357 -10.078464 -10.039507 -10.014581 -9.968635 -9.967224 -9.911111 -9.905364 -9.903656 -1.178517 -1.128399 -1.116441 -1.019860 -0.941842 -0.783824 -0.722612 -0.705082 -0.641316 -0.609912 -0.591887 -0.559228 -0.527450 -0.514811 -0.488671 -0.469211 -0.452897 -0.446743 -0.434108 -0.411911 -0.401282 -0.393288 -0.389282 -0.379056 -0.377316 -0.368423 -0.366481 -0.360501 -0.352639 -0.350750 -0.345235 -0.331012 -0.323399 -0.318416 -0.308967 -0.267923 -0.236536 -0.231630 -0.058426 -0.038619 -0.017263 0.023087 0.040242 0.074454 0.094519 0.096388 0.103186 0.107633 0.126045 0.132482 0.148352 0.151398 0.155929 0.163953 0.168737 0.179551 0.180372 0.186483 0.195081 0.204137 0.224261 0.231565 0.246980 0.252236 0.257507 0.262995 0.269026 0.278356 0.291528 0.300668 0.309338 0.334517 0.341154 0.345409 0.364068 0.379833 0.387348 0.403833 0.431164 0.441020 0.461702 0.472933 0.490190 0.494193 0.517040 0.540182 0.580993 0.596270 0.700642 0.724564 0.763551 0.780963 0.793943 0.796734 0.818845 0.837027 0.854083 0.863606 0.896167 0.931193 0.933155 0.947150 0.962290 0.984967 0.989574 1.007090 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1.492100 1.330919 1.731499 1.467743 1.659123 1.625282 1.495027 1.916480 1.743300 1.695384 1.044352 2.279006 2.231339 2.480687 2.385870 1.849651 1.970740 2.031349 2.020177 2.647162 3.143930 2.158179 2.136896 2.299816 2.169424 2.347316 2.509795 2.697474 2.560409 2.873119 3.202854 3.160731 2.817051 3.007715 3.020013 3.083535 2.943229 3.112476 3.104921 3.025213 3.021480 3.220824 3.073432 3.055765 2.956059 2.533150 2.894213 2.973637 2.681616 2.671888 2.866020 3.063879 2.716383 2.902929 2.988733 3.094879 2.723010 2.879952 3.296489 5.092057 5.405413 6.179621 6.405026 6.489677 57.391994 57.397233 57.405027 57.404265 57.399946 57.382590 57.399624 57.385336 105.849359 105.840172 135.444827 135.434846 135.432108 7.571042672821D+02 PT1398.900S 2017-09-14T11:59:28.000+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 F F F O O C C C C C C C C H H H H H H H H H H H -0.148224 -0.143082 -0.149661 -0.241268 -0.188436 0.043038 -0.728431 -0.717574 0.231694 0.138575 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2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13100 0.86129 1.02764 0.92186 1.42220 1.16697 1.32017 0.48898 0.37651 0.46048 1.13102 0.86127 1.03148 0.91547 1.20734 1.29263 1.41031 0.38100 0.42974 0.49486 1.13101 0.86129 1.03053 0.91436 1.39970 1.20634 1.30713 0.48481 0.38345 0.43981 1.13241 0.85926 0.95114 0.90086 0.98084 1.21725 1.21587 0.15358 0.43379 0.42536 1.13254 0.85913 0.97833 0.85283 1.30526 1.03377 1.03537 0.43902 0.29102 0.28707 1.17435 0.81389 0.72670 0.57147 0.82808 0.87310 0.88682 0.06892 -0.00046 0.01640 1.17423 0.81427 0.72349 0.72773 0.94428 0.84164 0.92509 0.21621 0.13741 0.20335 1.17424 0.81430 0.72452 0.71376 0.93635 0.94005 0.83204 0.21224 0.23455 0.11210 1.17466 0.81386 0.80439 0.25109 0.82781 0.79648 0.80344 0.05277 0.11067 0.12271 1.17442 0.81407 0.76158 0.33009 0.92978 0.72867 0.83992 0.03831 0.06433 0.14443 1.17445 0.81422 0.75134 0.60313 0.75157 0.91719 0.90327 0.02311 0.14683 0.13762 1.17442 0.81416 0.77299 0.25927 0.83633 0.71398 0.89230 0.08280 0.05728 0.14538 1.17421 0.81437 0.72608 0.68309 0.87749 0.92217 0.92242 0.14079 0.20551 0.20592 0.50889 0.25839 0.50875 0.25659 0.50914 0.24909 0.50931 0.27137 0.50777 0.24446 0.50900 0.24686 0.51247 0.25207 0.51273 0.25666 0.50674 0.27689 0.50875 0.26219 0.50849 0.25978 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 F F F O O C C C C C C C C H H H H H H H H H H H -0.177106 -0.155109 -0.158435 -0.270362 -0.214342 0.040720 -0.707702 -0.694151 0.242134 0.174397 -0.222726 0.251098 -0.672053 0.232720 0.234663 0.241770 0.219324 0.247773 0.244142 0.235464 0.230610 0.216376 0.229061 0.231734 0.00000 1.52487975e+00 -1.05744912e+00 -4.22819206e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8759 -2.6878 -1.0747 4.8375 -69.9506 -77.4789 -76.1924 3.8598 2.9114 -0.4076 4.5900 -2.9383 -1.6517 3.8598 2.9114 -0.4076 38.4146 7.8238 3.0530 -6.7869 8.9039 7.6964 -10.4804 0.3492 -0.6489 -5.7666 -2555.8940 -480.1354 -423.6068 45.8468 48.5124 0.8844 -15.8733 -10.8188 -21.3869 -530.8684 -512.4498 -156.7261 7.9801 -3.6010 -0.9646 0 -760.5418528 3.243E-9 2.443E-5 3.4125471,-2.1845308,-1.2280163,2.8696555,2.1645246,-0.3030062 C01 [X(C8H11F3O2)] 1.5248798 -1.0574491 -0.4228192 @ -0.000002609 -0.000012979 -0.000001762 -0.000005754 0.000025961 -0.000018037 0.000026574 0.000030904 -0.000023658 0.000029009 -0.000016199 -0.000034479 0.000009241 -0.000043452 -0.000055083 0.000045542 0.000039918 0.000070045 -0.000016949 0.000018870 -0.000024312 0.000009251 -0.000026432 -0.000047166 -0.000083609 0.000032882 0.000045950 0.000034405 0.000023287 -0.000001491 -0.000000417 0.000005787 0.000006055 -0.000044868 -0.000040592 0.000035720 -0.000010303 0.000001105 0.000022129 0.000002749 0.000000776 0.000007788 -0.000011208 -0.000004050 0.000011297 0.000001285 0.000000583 0.000014206 0.000004821 0.000002789 0.000016282 0.000000983 -0.000003989 0.000010633 -0.000004947 0.000001648 -0.000000694 0.000013841 -0.000009947 -0.000008943 -0.000005700 0.000000155 -0.000011193 0.000000107 -0.000009925 -0.000009319 0.000004205 -0.000005712 -0.000003039 0.000004352 -0.000011389 -0.000000929 185.0796095999999 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000177816 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11F3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.0796095999999 0 1 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27628.inp" -scrdir="/scratch/" chk=000177816-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000177816 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 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 (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| 0.000134 0.000037 0.035558 0.009975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.596481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.1197802233 152 356 152 51 51 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 24 24 24 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 0 185.0796095999999 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.724413 0.000000 3.658884 2.269987 0.000000 4.072076 6.000077 5.306087 0.000000 3.134599 4.539724 4.241082 2.326036 0.000000 2.446380 3.866960 3.161758 2.428401 2.498321 0.000000 3.829572 4.433468 2.876953 3.065487 3.346276 1.558547 0.000000 2.860039 4.749927 4.328149 2.798310 3.686019 1.558553 2.544559 0.000000 2.972229 4.675226 4.124791 1.390260 1.250097 1.555094 2.501195 2.572536 0.000000 1.414340 2.409209 2.431993 3.682514 2.805010 1.514470 2.565323 2.497548 2.470735 0.000000 5.136268 7.072901 6.459024 1.500047 2.752474 3.823030 4.380861 4.253250 2.451220 4.903064 0.000000 2.333722 1.379169 1.384047 4.832352 3.632179 2.613996 3.055835 3.668067 3.553608 1.350279 5.993203 0.000000 6.318488 8.384892 7.656656 2.427776 4.240698 4.838779 5.238114 4.893196 3.719731 6.095299 1.524272 7.244607 0.000000 4.121982 4.340368 2.671738 4.047154 4.311984 2.201384 1.103318 2.796156 3.478001 2.834537 5.427286 3.042876 6.200496 0.000000 4.612898 5.514466 3.954779 2.762531 3.729647 2.174737 1.102527 2.737609 2.731388 3.494117 4.009060 4.138079 4.593634 1.790461 0.000000 4.202720 4.347323 2.537250 3.480403 3.208171 2.223193 1.102302 3.523955 2.737910 2.863536 4.558439 3.018123 5.564885 1.789261 1.792617 0.000000 3.223464 4.662850 4.204216 3.841000 4.580041 2.191519 2.778798 1.104526 3.524762 2.765326 5.320110 3.658463 5.905090 2.574694 3.083820 3.806931 0.000000 3.866342 5.773400 5.099509 2.473621 4.032509 2.189569 2.768655 1.101187 2.800752 3.454390 3.870772 4.608800 4.202982 3.131474 2.501798 3.781407 1.796613 0.000000 2.510740 4.862088 4.930209 3.082015 3.794857 2.213640 3.518377 1.102092 2.851366 2.733678 4.361759 4.002738 5.016663 3.814120 3.755849 4.395286 1.790633 1.789053 0.000000 4.917847 7.013032 6.747326 2.119832 2.685775 4.149348 5.002878 4.550698 2.697257 4.970492 1.104617 6.091845 2.201565 6.028567 4.813032 5.169808 5.651476 4.346628 4.403116 0.000000 5.542668 7.127425 6.330871 2.121688 2.697747 4.123896 4.415561 4.870930 2.705469 5.128942 1.104932 6.039142 2.202090 5.511039 4.078051 4.329717 5.883437 4.557726 5.118549 1.789727 0.000000 7.170734 9.226407 8.543815 3.399792 4.882610 5.827567 6.225231 5.957466 4.580480 7.009573 2.162447 8.130954 1.105228 7.222817 5.596171 6.445349 6.987910 5.299506 6.015594 2.549700 2.551353 0.000000 6.739329 8.618443 7.615834 2.685599 4.669208 4.919205 4.997734 4.973704 4.004816 6.307152 2.179686 7.382340 1.103392 5.905496 4.177956 5.327336 5.881204 4.151847 5.312795 3.116216 2.550847 1.789823 0.000000 6.232332 8.521078 7.962710 2.681561 4.660157 4.937533 5.520970 4.657105 3.996652 6.175895 2.178473 7.422573 1.103288 6.388496 4.895744 6.027845 5.645762 3.915650 4.623878 2.549823 3.115773 1.789979 1.790898 0.000000 C8H11F3O2 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 0 185.0796095999999 AuxInfo=1/0/N:13,7,8,11,10,12,9,6,1,2,3,5,4/E:(2,3)(10,11)/CRV:5.3,6.3,7.3,12.1/rA:24FFFOO1CCCC3C3CC3CHHHHHHHHHHH/rB:;;;;;s6;s6;s4s5s6;s1s6;s4;s2s3s10;s11;s7;s7;s7;s8;s8;s8;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5372152 0.3900330 0.3795824 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= 5050 NPrTT= 25957 LenC2= 4660 LenP2D= 15848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.22D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -760.263445581344 -760.213426908605 0.050018672739 -760.432803472146 -0.219376563541 -760.370519858215 0.062283613931 -760.511738353316 -0.141218495100 -760.540967674960 -0.029229321645 -760.541540345931 -0.000572670971 -760.541843035083 -0.000302689152 -760.541854323818 -0.000011288734 -760.541855994695 -0.000001670877 -760.541857472175 -0.000001477480 -760.541857632143 -0.000000159969 -760.541857619935 0.000000012208 -760.541857658365 -0.000000038430 -760.541857665781 -0.000000007416 -760.541857665986 -0.000000000205 -760.541857666006 -0.000000000019 -760.541857666019 -0.000000000014 -760.541857666 18 7.571042192523e+02 -3.510277044737e+03 1.132511187595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408924. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.87D-15 1.33D-09 XBig12= 1.41D+02 7.31D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 6.60D+01 3.09D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 2.85D-01 6.67D-02. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 1.70D-04 2.84D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 3.41D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 2.62D-12 2.99D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 8.80D-16 6.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.788 0.516 83.083 6.861 0.981 80.594 184.315 4.865 147.026 27.774 3.949 140.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT885.100S 2017-09-14T12:04:52.000+02:00 -24.32110 -24.31508 -24.29046 -18.81759 -18.77135 -10.07845 -10.03951 -10.01458 -9.96864 -9.96722 -9.91112 -9.90536 -9.90366 -1.17851 -1.12840 -1.11644 -1.01986 -0.94184 -0.78382 -0.72261 -0.70508 -0.64132 -0.60991 -0.59189 -0.55923 -0.52745 -0.51481 -0.48867 -0.46921 -0.45289 -0.44674 -0.43411 -0.41191 -0.40128 -0.39329 -0.38928 -0.37905 -0.37732 -0.36842 -0.36648 -0.36050 -0.35264 -0.35075 -0.34524 -0.33101 -0.32340 -0.31841 -0.30897 -0.26792 -0.23653 -0.23162 -0.05843 -0.03861 -0.01725 0.02310 0.04024 0.07445 0.09452 0.09639 0.10318 0.10763 0.12604 0.13248 0.14835 0.15140 0.15592 0.16395 0.16874 0.17955 0.18037 0.18648 0.19508 0.20414 0.22427 0.23157 0.24698 0.25223 0.25751 0.26300 0.26903 0.27838 0.29153 0.30067 0.30934 0.33453 0.34115 0.34543 0.36407 0.37983 0.38737 0.40385 0.43117 0.44102 0.46170 0.47294 0.49020 0.49421 0.51704 0.54018 0.58098 0.59626 0.70064 0.72456 0.76355 0.78096 0.79394 0.79673 0.81883 0.83702 0.85408 0.86360 0.89617 0.93119 0.93315 0.94715 0.96230 0.98496 0.98957 1.00709 1.02454 1.05254 1.06344 1.06819 1.07106 1.07946 1.09229 1.10141 1.12092 1.16706 1.17476 1.24007 1.25659 1.27460 1.36698 1.67106 1.74787 1.81130 1.88564 1.96590 22.27692 22.43811 22.47880 22.56311 22.58724 22.60801 22.62146 22.65899 41.50176 41.54530 52.89986 52.94079 52.98821 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 F F F O O C C C C C C C C H H H H H H H H H H H -0.177116 -0.155121 -0.158451 -0.270349 -0.214348 0.040703 -0.707729 -0.694254 0.242131 0.174374 -0.222732 0.251161 -0.672049 0.232734 0.234677 0.241797 0.219342 0.247817 0.244171 0.235463 0.230609 0.216378 0.229056 0.231735 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F O O C C C C C C C C -0.177116 -0.155121 -0.158451 -0.270349 -0.214348 0.040703 0.001479 0.017076 0.242131 0.174374 0.243341 0.251161 0.005120 0.00000 1.53426792e+00 1.07200602e+00 3.45328702e-01 1.20788122e+02 5.16276317e-01 8.30831795e+01 6.86060657e+00 9.81041921e-01 8.05939320e+01 -5.0115 -0.0009 -0.0009 -0.0001 9.3316 12.5541 21.6625 37.6145 61.4207 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 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 20.8513 37.2609 61.3547 79.0699 113.8609 137.0192 177.7377 183.8844 227.3628 242.7241 256.3090 276.0585 282.1266 288.9879 313.9724 332.9376 364.7279 395.4447 417.0321 494.1332 517.7641 566.7949 619.3040 690.3104 715.1934 795.9688 800.0459 859.6897 923.7634 950.8031 1001.3661 1020.3281 1022.4175 1087.4488 1110.9505 1116.7632 1135.3391 1145.2313 1173.3562 1210.3474 1249.3849 1273.8317 1354.3854 1381.5523 1400.3994 1405.3909 1462.8143 1464.5491 1471.4393 1474.2994 1482.1353 1486.3304 1495.7643 1627.0569 1759.6914 2996.7862 3002.7042 3003.8265 3013.9987 3073.2799 3093.3989 3101.8012 3106.5649 3109.2204 3112.9345 3124.7609 5.3680 6.2675 3.3918 7.3707 2.2504 4.8298 6.4933 6.3309 1.3516 1.3705 2.2836 1.7964 1.9071 2.5167 3.9181 2.8157 4.6523 5.1740 7.2465 10.0544 6.6825 7.4973 6.2215 4.5673 6.5561 4.3427 1.1114 3.9768 2.7316 1.4835 2.9159 2.1048 1.4971 4.2649 2.8487 3.1340 1.4841 5.6524 6.1918 3.0335 1.1358 4.0252 1.3593 1.1696 1.2390 1.2142 1.0478 1.0404 1.0509 1.0589 1.0528 1.0697 1.0613 11.5987 11.9795 1.0359 1.0350 1.0356 1.0583 1.1066 1.0985 1.0999 1.1005 1.1030 1.1016 1.1008 0.0014 0.0051 0.0075 0.0272 0.0172 0.0534 0.1209 0.1261 0.0412 0.0476 0.0884 0.0807 0.0894 0.1238 0.2276 0.1839 0.3646 0.4767 0.7425 1.4464 1.0555 1.4191 1.4059 1.2823 1.9758 1.6211 0.4191 1.7317 1.3734 0.7901 1.7227 1.2910 0.9221 2.9715 2.0715 2.3029 1.1271 4.3678 5.0226 2.6183 1.0446 3.8482 1.4691 1.3153 1.4316 1.4130 1.3210 1.3148 1.3406 1.3560 1.3626 1.3924 1.3990 18.0911 21.8555 5.4810 5.4982 5.5052 5.6643 6.1580 6.1931 6.2348 6.2577 6.2823 6.2896 6.3325 0.1749 0.1695 0.3770 0.1303 2.5630 1.1117 2.8372 1.2071 0.8457 0.4099 2.0404 1.0222 1.5574 3.8640 5.7668 3.7519 5.8346 1.3436 5.3078 4.8348 1.8587 8.7661 4.4291 3.0321 2.0095 7.5620 3.8232 23.4678 19.6482 2.2249 188.2940 22.0778 81.0659 120.0938 66.4874 163.9869 11.7602 75.1693 76.5781 82.0620 0.0897 3.8549 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