Gaussian 09 GINC-KIMIK2022 CBGUSER 000035028 EM64L-G09RevD.01 8-May-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 196.12189999999993 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15760.inp" -scrdir="/scratch/" chk=000035028.chk nprocshared=4 mem=7GB #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 000035028 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 15 15 7 9 8 10 7 8 8 11 7 11 11 22 23 12 16 17 13 18 19 14 20 15 21 24 25 26 27 1.371 1.4206 1.3751 1.4205 1.3448 1.3427 1.3429 1.3428 1.3447 1.3428 1.4119 1.0107 1.0107 1.4927 1.0973 1.0972 1.4926 1.0974 1.0973 1.3376 1.0868 1.3375 1.0869 1.0844 1.0844 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 7 8 7 11 11 22 1 1 3 2 2 3 1 1 1 12 12 16 2 2 2 13 13 18 4 4 5 9 9 14 10 10 15 12 12 24 13 13 26 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 8 11 11 22 23 23 3 5 5 3 4 4 12 16 17 16 17 17 13 18 19 18 19 19 5 6 6 14 20 20 15 21 21 24 25 25 26 27 27 116.8375 116.5628 113.5438 113.3665 113.5373 119.4643 119.4679 121.0677 116.8474 116.8604 126.2921 116.684 116.6889 126.627 108.7479 109.9717 110.197 110.7421 108.1133 109.0471 108.7487 109.9929 110.2211 110.7185 108.0684 109.0684 126.6335 116.6737 116.6928 123.9573 117.3968 118.6453 123.9524 117.4002 118.6468 120.4056 121.5975 117.9969 120.4073 121.6036 117.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 7 10 10 8 8 8 8 8 7 7 11 11 8 8 11 11 7 7 22 22 23 23 1 1 16 16 17 17 2 2 18 18 19 19 9 9 20 20 10 10 21 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 9 9 9 8 8 10 10 10 7 7 8 8 8 8 11 11 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 5 12 16 17 3 4 13 18 19 1 5 2 4 2 3 5 6 1 3 4 6 4 5 4 5 14 20 14 20 14 20 15 21 15 21 15 21 24 25 24 25 26 27 26 27 0.1072 -179.9993 177.6605 -60.9211 59.3216 -0.1098 179.9992 177.6631 -60.9338 59.3642 179.9068 0.0246 -179.9072 -0.0285 179.9022 0.0235 -0.0136 -179.9977 -179.8986 -0.0165 0.0105 179.9946 179.9457 -0.0401 0.0363 -179.9494 120.1348 -60.1569 -0.8113 178.897 -120.2201 59.4882 120.1451 -60.1464 -0.813 178.8954 -120.2062 59.5022 179.8544 -0.1637 0.1495 -179.8686 179.856 -0.167 0.151 -179.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5858 LenP2D= 19287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.55D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00863 0.00997 0.01420 0.01534 0.01538 0.01731 0.01802 0.02023 0.02078 0.02081 0.02341 0.02426 0.02444 0.02448 0.02915 0.02915 0.02956 0.03467 0.05828 0.06217 0.06785 0.06835 0.07214 0.10906 0.11370 0.13743 0.13808 0.15766 0.15977 0.15995 0.16000 0.16000 0.16000 0.16003 0.16155 0.20599 0.21984 0.22001 0.22112 0.22615 0.24686 0.25000 0.25000 0.25000 0.25002 0.25209 0.26596 0.33139 0.33160 0.33954 0.33978 0.33989 0.34090 0.35160 0.35178 0.35326 0.35457 0.35469 0.35494 0.36982 0.42381 0.43413 0.45863 0.45888 0.49667 0.50540 0.51677 0.51729 0.56189 0.56404 0.56560 0.57753 0.59746 0.64557 RFO step: Lambda=-1.50651105D-07. 1 2 0.00077739 0.00000070 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.59587 2.83102 2.59596 2.83103 2.58785 2.58781 2.56070 2.60271 2.56075 2.60270 2.58224 1.92175 1.92175 2.84073 2.08702 2.09150 2.84073 2.08702 2.09150 2.56128 2.07518 2.56128 2.07518 2.06958 2.07337 2.06958 2.07337 2.04350 2.04348 1.98882 1.98601 1.98600 2.07829 2.07830 2.12660 2.07318 2.00524 2.20477 2.07318 2.00521 2.20480 1.85896 1.90762 1.88365 1.96255 1.95759 1.89140 1.85894 1.90760 1.88367 1.96252 1.95761 1.89142 2.19596 2.04361 2.04361 2.15976 2.01818 2.10480 2.15974 2.01820 2.10481 2.11994 2.12493 2.03832 2.11995 2.12490 2.03833 0.01211 -3.12929 3.02345 -1.13536 0.91817 0.01194 -3.12917 3.02316 -1.13570 0.91785 3.13945 -0.00236 3.13964 -0.00250 -3.13768 0.00444 -0.00199 3.13952 -3.13742 0.00438 -0.00202 3.13966 3.14036 -0.00131 -0.00123 3.14028 2.26634 -0.90717 0.17724 -2.99626 -1.95976 1.14992 2.26601 -0.90743 0.17696 -2.99648 -1.96006 1.14968 3.09153 -0.04970 -0.01664 3.12532 3.09159 -0.04968 -0.01664 3.12528 0.00002 0.00000 -0.00001 0.00000 0.00007 0.00008 0.00001 0.00012 0.00000 0.00013 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00023 -0.00005 -0.00024 0.00006 0.00006 0.00003 0.00018 0.00002 0.00018 -0.00013 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00005 0.00005 -0.00008 -0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00009 -0.00002 0.00011 -0.00008 -0.00002 0.00011 0.00006 0.00010 0.00004 -0.00003 0.00001 -0.00017 0.00005 0.00010 0.00004 -0.00002 0.00001 -0.00017 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00005 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00004 -0.00001 0.00026 0.00031 0.00019 0.00006 -0.00002 0.00027 0.00033 0.00020 -0.00003 0.00003 -0.00004 0.00005 0.00002 -0.00007 0.00002 0.00005 -0.00001 -0.00007 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00094 -0.00091 -0.00108 -0.00105 -0.00085 -0.00082 -0.00094 -0.00091 -0.00109 -0.00105 -0.00086 -0.00082 0.00003 0.00008 -0.00001 0.00005 0.00003 0.00008 -0.00001 0.00005 0.00005 0.00011 0.00000 0.00010 0.00009 0.00010 0.00002 0.00012 0.00000 0.00013 0.00006 -0.00001 -0.00001 -0.00011 -0.00001 -0.00005 -0.00011 -0.00001 -0.00005 -0.00009 -0.00004 -0.00009 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00004 0.00008 -0.00010 -0.00010 -0.00010 0.00007 0.00007 -0.00015 -0.00004 -0.00007 0.00011 -0.00004 -0.00006 0.00010 -0.00007 -0.00015 -0.00002 0.00008 0.00016 -0.00001 -0.00006 -0.00014 -0.00004 0.00008 0.00016 -0.00001 0.00008 -0.00004 -0.00004 -0.00009 -0.00005 0.00013 -0.00009 -0.00005 0.00013 0.00013 -0.00007 -0.00006 0.00013 -0.00007 -0.00006 0.00024 0.00072 -0.00150 -0.00153 -0.00164 0.00050 0.00035 -0.00146 -0.00148 -0.00159 0.00029 -0.00024 -0.00004 0.00013 0.00019 0.00003 -0.00010 0.00006 -0.00034 0.00018 0.00001 -0.00016 -0.00008 0.00007 -0.00004 0.00011 0.00038 0.00021 0.00056 0.00039 0.00039 0.00023 0.00038 0.00020 0.00054 0.00037 0.00038 0.00021 -0.00032 0.00008 -0.00014 0.00026 -0.00033 0.00009 -0.00014 0.00028 0.00000 -0.00013 -0.00005 -0.00013 0.00015 0.00016 0.00005 0.00030 0.00001 0.00030 -0.00007 0.00000 0.00000 -0.00007 0.00002 -0.00001 -0.00007 0.00002 -0.00001 -0.00010 -0.00003 -0.00010 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00012 -0.00018 -0.00017 -0.00016 0.00007 0.00006 -0.00013 -0.00013 -0.00009 0.00022 -0.00012 -0.00008 0.00020 -0.00001 -0.00005 0.00002 0.00005 0.00017 -0.00017 0.00000 -0.00004 0.00000 0.00005 0.00017 -0.00018 0.00009 -0.00004 -0.00004 -0.00014 -0.00007 0.00020 -0.00014 -0.00007 0.00020 0.00018 -0.00008 -0.00010 0.00018 -0.00008 -0.00010 0.00029 0.00071 -0.00124 -0.00122 -0.00144 0.00056 0.00033 -0.00119 -0.00115 -0.00139 0.00026 -0.00021 -0.00008 0.00017 0.00020 -0.00004 -0.00008 0.00011 -0.00035 0.00011 0.00005 -0.00014 -0.00009 0.00009 -0.00005 0.00013 -0.00057 -0.00070 -0.00053 -0.00066 -0.00046 -0.00059 -0.00056 -0.00071 -0.00054 -0.00068 -0.00047 -0.00061 -0.00029 0.00016 -0.00015 0.00031 -0.00030 0.00017 -0.00015 0.00033 2.59588 2.83089 2.59592 2.83090 2.58800 2.58798 2.56075 2.60301 2.56076 2.60300 2.58217 1.92175 1.92175 2.84066 2.08704 2.09149 2.84066 2.08705 2.09149 2.56118 2.07515 2.56118 2.07515 2.06956 2.07336 2.06956 2.07336 2.04359 2.04360 1.98864 1.98584 1.98584 2.07836 2.07836 2.12646 2.07305 2.00515 2.20499 2.07306 2.00513 2.20500 1.85895 1.90757 1.88367 1.96260 1.95776 1.89122 1.85893 1.90756 1.88367 1.96258 1.95778 1.89124 2.19605 2.04357 2.04357 2.15962 2.01812 2.10500 2.15960 2.01813 2.10501 2.12012 2.12485 2.03822 2.12013 2.12482 2.03823 0.01240 -3.12858 3.02221 -1.13658 0.91672 0.01250 -3.12883 3.02198 -1.13685 0.91647 3.13971 -0.00258 3.13956 -0.00232 -3.13748 0.00440 -0.00207 3.13963 -3.13777 0.00449 -0.00197 3.13952 3.14027 -0.00123 -0.00128 3.14041 2.26577 -0.90787 0.17671 -2.99692 -1.96022 1.14933 2.26545 -0.90814 0.17642 -2.99717 -1.96053 1.14907 3.09124 -0.04953 -0.01679 3.12563 3.09128 -0.04951 -0.01679 3.12560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000027 0.002974 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.003569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 15 15 7 9 8 10 7 8 8 11 7 11 11 22 23 12 16 17 13 18 19 14 20 15 21 24 25 26 27 1.3737 1.4981 1.3737 1.4981 1.3694 1.3694 1.3551 1.3773 1.3551 1.3773 1.3665 1.0169 1.0169 1.5032 1.1044 1.1068 1.5032 1.1044 1.1068 1.3554 1.0981 1.3554 1.0981 1.0952 1.0972 1.0952 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 7 8 7 8 7 11 11 22 1 1 3 2 2 3 1 1 1 12 12 16 2 2 2 13 13 18 4 4 5 9 9 14 10 10 15 12 12 24 13 13 26 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 10 8 11 11 22 23 23 3 5 5 3 4 4 12 16 17 16 17 17 13 18 19 18 19 19 5 6 6 14 20 20 15 21 21 24 25 25 26 27 27 117.0837 117.0825 113.951 113.7898 113.7896 119.0773 119.0776 121.8451 118.7843 114.8916 126.3241 118.7846 114.8899 126.3255 106.5103 109.2985 107.9252 112.4457 112.1619 108.3691 106.5093 109.2976 107.9264 112.4443 112.163 108.3701 125.8194 117.0902 117.0904 123.7452 115.6334 120.596 123.7441 115.6341 120.5965 121.4634 121.7494 116.7872 121.4643 121.7481 116.7877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 7 7 10 10 8 8 8 8 8 7 7 11 11 8 8 11 11 7 7 22 22 23 23 1 1 16 16 17 17 2 2 18 18 19 19 9 9 20 20 10 10 21 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 7 7 9 9 9 8 8 10 10 10 7 7 8 8 8 8 11 11 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 3 5 12 16 17 3 4 13 18 19 1 5 2 4 2 3 5 6 1 3 4 6 4 5 4 5 14 20 14 20 14 20 15 21 15 21 15 21 24 25 24 25 26 27 26 0.694 -179.295 173.2311 -65.0516 52.6071 0.684 -179.2881 173.2146 -65.071 52.5892 179.877 -0.1354 179.8882 -0.1432 -179.7761 0.2543 -0.1137 179.8813 -179.761 0.251 -0.1159 179.889 179.9292 -0.0753 -0.0704 179.9251 129.8516 -51.9768 10.1552 -171.6732 -112.2859 65.8857 129.833 -51.992 10.1392 -171.6858 -112.303 65.8719 177.1316 -2.8473 -0.9533 179.0678 177.1348 -2.8465 -0.9536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626152 0.000000 2.313713 2.313509 0.000000 4.056514 2.313683 2.399528 0.000000 2.313790 4.056275 2.399479 2.399610 0.000000 4.658284 4.657894 4.092901 2.344927 2.345214 0.000000 1.370951 3.506630 1.344806 2.685565 1.344708 3.541457 0.000000 3.503474 1.375140 1.342737 1.342870 2.681136 3.538078 2.248118 0.000000 1.420552 4.763686 2.620488 4.865735 3.598680 5.901172 2.378218 3.962775 0.000000 4.757077 1.420487 2.614294 3.596243 4.860425 5.897887 3.958759 2.378193 4.462320 0.000000 3.503539 3.503332 2.681001 1.342783 1.342838 1.411901 2.248037 2.244257 4.625346 4.621521 0.000000 2.368371 6.251942 4.099303 6.264867 4.677899 7.022983 3.646419 5.437647 1.492703 5.872854 5.858196 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7.941518 8.160379 9.057518 6.495357 6.415993 6.990167 6.868239 6.971342 7.993174 0.000000 5.541186 4.724247 4.672368 2.510681 3.265383 1.016948 4.347464 3.849469 6.797816 6.158478 2.062063 7.941556 7.051374 9.057552 8.160230 6.989929 6.868415 6.495456 6.415898 7.993269 6.971354 1.777551 0.000000 4.426225 8.383484 6.225452 8.421319 6.676532 9.000701 5.739924 7.590645 3.520857 7.902087 7.948519 2.141487 9.216213 1.095173 9.780994 3.778798 4.143951 7.499308 7.209763 2.486005 9.838935 8.923248 9.935804 0.000000 3.918118 7.171610 5.214374 7.484006 6.105657 8.387524 5.010343 6.531310 2.786377 6.581996 7.225985 2.146127 7.807959 1.097181 8.443837 2.493398 3.497610 6.355057 5.746917 3.120238 8.336227 8.475118 9.241824 1.867159 0.000000 8.383615 4.426124 6.225516 6.676430 8.421376 9.000609 7.590742 5.739905 7.902294 3.520856 7.948486 9.216563 2.141497 9.780857 1.095172 7.498852 7.210541 3.778737 4.144054 9.839793 2.486029 9.935743 8.923091 10.779470 9.391271 0.000000 7.172056 3.917883 5.214556 6.105474 7.484190 8.387417 6.531572 5.010266 6.582608 2.786333 7.225975 7.808851 2.146115 8.444354 1.097182 6.355076 5.747966 2.493275 3.497740 8.337589 3.120233 9.241792 8.474875 9.391966 8.193402 1.867164 0.000000 0.5667036 0.3791669 0.2308141 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 5808 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.80D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.343023011918 -718.391614092551 -0.048591080633 -718.608158843990 -0.216544751439 -718.608881736052 -0.000722892061 -718.630370442129 -0.021488706077 -718.633970245930 -0.003599803802 -718.634056599030 -0.000086353100 -718.634074309149 -0.000017710119 -718.634076802832 -0.000002493683 -718.633942288616 0.000134514216 -718.633942479050 -0.000000190434 -718.633942451002 0.000000028047 -718.633942519215 -0.000000068213 -718.633942521040 -0.000000001825 -718.633942521228 -0.000000000189 -718.633942521229 0.000000000000 -718.633942521240 -0.000000000012 -718.633942521 17 7.162302663081e+02 -3.576116485521e+03 1.192104755928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11403270e-02 4.79782168e-01 -4.09243324e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006469976 -0.039466107 -0.001942437 0.004667886 -0.040183008 0.001677824 -0.001539003 0.012152935 -0.000262311 0.025906785 0.005797747 0.002051393 -0.026511878 0.006902292 -0.002194199 -0.000109352 0.033908243 -0.000036748 -0.018204961 0.002906807 -0.001869235 0.022200115 0.005162190 0.002603243 -0.001984007 0.034166242 -0.000758627 0.002138522 0.034236541 0.000753095 -0.000186891 -0.065660313 0.000017263 -0.000812274 -0.008522351 -0.004755699 0.000891658 -0.008550972 0.004813724 -0.005259245 0.007217612 0.006079190 0.005405553 0.007330168 -0.006102196 0.003747347 0.003438737 0.003011159 0.008736570 0.000993529 -0.003101982 -0.003766109 0.003456995 -0.002987985 -0.008783795 0.000982169 0.003031229 -0.001638053 -0.004549030 -0.007261033 0.001629761 -0.004515647 0.007242854 -0.005801566 -0.000801657 -0.000470486 0.005819281 -0.000785669 0.000464550 -0.006362473 0.004804789 0.000485239 0.002146568 0.002397849 0.007983200 0.006278620 0.004817031 -0.000484242 -0.002139083 0.002362879 -0.007986784 0.065660313 0.013474460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -718.648611738554 -718.648632973802 -0.000021235248 -718.648631206108 0.000001767693 -718.648633309086 -0.000002102978 -718.648633350907 -0.000000041821 -718.648633357525 -0.000000006618 -718.648633357745 -0.000000000220 -718.648633357787 -0.000000000042 -718.648633357788 -0.000000000002 -718.648633358 9 7.154095894133e+02 -3.544577122069e+03 1.177044196997e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806027 -18.806016 -14.027632 -14.008619 -14.002390 -14.002385 -10.031333 -10.031320 -10.020640 -9.961760 -9.961750 -9.917477 -9.917473 -9.906950 -9.906948 -1.007607 -0.992762 -0.933972 -0.864348 -0.825341 -0.802524 -0.728488 -0.727178 -0.650629 -0.646237 -0.596171 -0.586996 -0.542066 -0.515595 -0.509954 -0.509812 -0.480856 -0.448670 -0.446789 -0.440237 -0.437270 -0.420371 -0.407267 -0.397296 -0.371497 -0.366571 -0.337036 -0.336914 -0.331457 -0.325270 -0.319194 -0.308640 -0.294067 -0.254684 -0.246028 -0.241879 -0.229615 -0.224131 -0.222584 -0.218429 -0.054782 -0.047428 -0.042486 -0.042106 0.055584 0.058715 0.068564 0.073596 0.091131 0.106316 0.111829 0.113356 0.117645 0.119604 0.137402 0.153708 0.157738 0.159242 0.171096 0.176312 0.187097 0.190176 0.202877 0.217660 0.223925 0.231520 0.232984 0.248794 0.253153 0.270545 0.271884 0.279059 0.284935 0.289808 0.290358 0.301462 0.306242 0.322412 0.325272 0.328356 0.345435 0.346720 0.348581 0.359757 0.367069 0.370760 0.384354 0.390622 0.398811 0.409133 0.415363 0.439939 0.460288 0.467267 0.502057 0.505347 0.516924 0.536743 0.538232 0.543208 0.560971 0.561305 0.578881 0.597638 0.620918 0.640537 0.662476 0.700133 0.715654 0.751403 0.756040 0.803243 0.806445 0.821422 0.832517 0.850869 0.853711 0.863035 0.867691 0.869985 0.907895 0.922784 0.944756 0.958553 1.015358 1.031537 1.033256 1.058726 1.094953 1.113848 1.139962 1.167818 1.169358 1.211892 1.212033 1.252884 1.325030 1.336815 1.343630 1.387499 1.432985 1.438230 1.733258 1.745449 22.370040 22.383834 22.393343 22.435137 22.438386 22.546880 22.564507 22.672509 22.673413 31.444582 31.490313 31.525908 31.535649 41.520651 41.527770 29.115546 29.115549 22.045714 22.045025 22.044977 22.045580 15.956528 15.957491 15.958179 15.958411 15.958703 15.956319 15.956351 15.957017 15.957069 2.300973 2.523645 2.041565 2.047726 2.163950 2.140106 1.590403 1.610044 1.721261 1.754733 1.823156 1.938233 1.532351 1.542827 1.365101 1.504603 1.613364 1.743482 1.193493 1.794907 1.193291 1.131977 1.267129 1.219608 1.499323 1.409702 1.392722 1.620287 1.492778 1.336838 2.000688 1.759308 2.202333 1.975286 1.266476 1.342448 2.037996 1.879103 1.784176 1.918944 2.087294 2.000485 1.528229 1.484988 1.975929 2.024801 1.516613 2.400721 1.467442 1.315208 1.122112 1.214921 1.159932 1.152985 1.356663 2.392958 1.619685 1.450193 1.548515 2.095328 1.978376 1.449601 1.412220 1.032720 1.341878 2.371101 1.078319 1.611127 1.505346 1.241881 1.425523 1.770181 1.313505 1.538942 1.451071 1.339449 1.493290 1.331802 1.517361 1.590858 1.990609 1.991787 1.413366 1.393877 1.817531 1.640585 2.371885 1.531379 2.895927 1.829595 1.475608 1.444725 3.365554 1.972058 3.053947 2.639252 2.043275 2.405383 2.266465 3.169940 2.853737 3.004930 2.233405 2.013561 2.044282 2.167974 2.366316 2.197892 2.234008 2.474959 2.440010 2.653066 2.791979 2.832627 2.640616 2.958533 2.937585 2.695570 2.533679 2.849791 2.926784 3.203058 2.527154 2.935137 2.858718 2.614175 2.595779 2.588563 2.535147 2.516731 3.021738 2.733499 2.635103 2.701781 2.729726 3.055497 3.049495 3.478972 2.938617 3.724054 3.976423 3.859792 5.289860 5.364243 57.392954 57.399457 57.398657 57.399823 57.398225 57.391757 57.393573 57.395746 57.394454 80.072537 80.076992 80.072106 80.068524 105.844474 105.844909 7.154095894133D+02 PT1256.900S Mon May 8 13:33:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.181178 -0.183335 -0.135960 -0.029590 -0.031617 -0.600209 0.089280 0.088787 -0.329113 -0.328482 -0.035260 -0.068594 -0.068869 -0.561118 -0.561553 0.221955 0.221802 0.221425 0.221260 0.237018 0.236840 0.334993 0.335045 0.226755 0.226664 0.226511 0.226541 0.00000 -14.00238 -10.03133 -10.03132 -10.02064 -9.96176 -9.96175 -9.91748 -9.91747 -9.90695 -9.90695 -1.00761 -0.99276 -0.93397 -0.86435 -0.82534 -0.80252 -0.72849 -0.72718 -0.65063 -0.64624 -0.59617 -0.58700 -0.54207 -0.51559 -0.50995 -0.50981 -0.48086 -0.44867 -0.44679 -0.44024 -0.43727 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85927 0.95525 0.88462 1.12390 1.01858 1.27764 0.31656 0.19173 0.45128 1.13239 0.85927 0.95526 0.88464 1.12429 1.01814 1.27764 0.31700 0.19131 0.45129 1.15963 0.83045 0.87543 0.72513 0.89986 1.12298 0.94883 -0.05790 0.29833 0.36005 1.15968 0.83039 0.88298 0.72713 1.06127 0.95670 0.93543 0.19763 0.00301 0.31369 1.15968 0.83039 0.88298 0.72714 1.06083 0.95713 0.93542 0.19687 0.00378 0.31369 1.15907 0.83134 0.82492 0.72069 1.00867 0.95641 1.19053 0.19059 0.17823 0.52073 1.17440 0.81429 0.79041 0.22594 0.83626 0.88979 0.79347 0.09943 0.08466 0.18548 1.17440 0.81429 0.79041 0.22594 0.83639 0.88966 0.79347 0.09992 0.08417 0.18548 1.17442 0.81413 0.75190 0.64527 0.94212 0.66613 0.98095 0.08710 0.05411 0.21043 1.17442 0.81413 0.75190 0.64528 0.94218 0.66608 0.98094 0.08718 0.05403 0.21043 1.17446 0.81432 0.78531 0.22914 0.87932 0.87318 0.77330 0.26184 0.02381 0.19334 1.17447 0.81414 0.76423 0.44424 0.86850 0.83618 0.87349 0.01481 0.12889 0.13495 1.17447 0.81414 0.76423 0.44423 0.86832 0.83620 0.87365 0.01515 0.12866 0.13483 1.17447 0.81430 0.75917 0.57459 0.91019 0.83178 0.86088 0.23119 0.19697 0.19849 1.17447 0.81430 0.75917 0.57458 0.90990 0.83190 0.86104 0.23138 0.19686 0.19841 0.51198 0.26008 0.50888 0.25925 0.51198 0.26010 0.50888 0.25925 0.51257 0.25017 0.51257 0.25018 0.48644 0.17197 0.48644 0.17197 0.51235 0.26412 0.51235 0.26808 0.51235 0.26412 0.51235 0.26808 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.211208 -0.211229 -0.162782 -0.067903 -0.067917 -0.581188 0.105871 0.105876 -0.326571 -0.326587 -0.008008 -0.053902 -0.053884 -0.552016 -0.552010 0.227936 0.231866 0.227920 0.231863 0.237256 0.237253 0.341589 0.341590 0.223527 0.219568 0.223527 0.219565 0.00000 -7.10335713e-04 5.41281172e-01 -1.41821993e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0018 1.3758 -0.0004 1.3758 -90.5526 -66.8094 -86.6630 -0.0258 1.9946 -0.0010 -9.2109 14.5322 -5.3213 -0.0258 1.9946 -0.0010 -0.0435 -125.4457 -0.0739 0.2804 52.7590 -0.0205 0.0533 2.7166 -0.0049 -7.5373 -3360.4335 -1819.3195 -142.4986 -0.7985 110.1246 -0.8871 -0.1105 27.1219 0.1934 -884.4511 -616.5498 -429.2911 0.2776 -41.8515 -0.1727 0 -718.6486334 4.668E-9 4.15E-5 -6.8480821,10.804356,-3.9562739,-0.0191651,1.4829382,-0.0007417 C01 [X(C9H12N4O2)] -0.0007103 0.5412812 -0.0001418 @ -0.000008102 0.000012145 0.000033500 -0.000018923 0.000005751 -0.000043472 -0.000008801 0.000148313 -0.000011217 0.000163338 0.000019090 0.000008667 -0.000166978 0.000036720 -0.000009916 -0.000000908 0.000011387 0.000003429 0.000017607 -0.000094902 -0.000002383 0.000014753 -0.000072299 0.000039511 -0.000053186 0.000059432 -0.000035141 0.000058550 0.000057801 0.000031520 0.000003964 -0.000043534 -0.000016072 -0.000028492 0.000015503 0.000019256 0.000028723 0.000016406 -0.000020378 0.000021193 -0.000073615 -0.000029905 -0.000021474 -0.000074379 0.000029278 0.000004274 -0.000007050 -0.000008202 0.000008816 -0.000017068 0.000021914 -0.000005018 -0.000006299 0.000009263 -0.000009109 -0.000018522 -0.000021807 0.000028204 0.000011229 0.000004130 -0.000028563 0.000011479 -0.000003752 0.000015746 -0.000014368 0.000000557 -0.000015270 -0.000014030 0.000000510 0.000015814 0.000013434 0.000011175 -0.000001447 0.000001644 -0.000018943 -0.000015944 0.000013688 -0.000010845 0.000001232 0.000002045 0.000019322 196.12189999999993 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000035028 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.12189999999993 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27306.inp" -scrdir="/scratch/" chk=000035028-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 000035028 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 0 0 0 0 0 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 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| 0.000169 0.000042 0.007970 0.002105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.295297e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.4747087455 174 408 174 55 55 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717847 0.000000 2.360918 2.360946 0.000000 4.106087 2.300049 2.431040 0.000000 2.300053 4.106129 2.431063 2.452379 0.000000 4.639845 4.639846 4.092834 2.340573 2.340571 0.000000 1.373677 3.566659 1.369432 2.732719 1.355090 3.538000 0.000000 3.566608 1.373725 1.369413 1.355064 2.732714 3.537981 2.296349 0.000000 1.498109 4.922355 2.718482 4.989333 3.669524 5.966961 2.450557 4.087323 0.000000 4.922348 1.498118 2.718503 3.669518 4.989373 5.966965 4.087363 2.450588 4.660086 0.000000 3.532143 3.532163 2.726370 1.377296 1.377288 1.366464 2.288861 2.288847 4.739113 4.739131 0.000000 2.405013 6.418933 4.190253 6.360605 4.695096 7.034438 3.685137 5.551624 1.503247 6.103585 5.924443 0.000000 6.418871 2.405004 4.190238 4.695066 6.360595 7.034400 5.551620 3.685152 6.103535 1.503248 5.924419 7.515858 0.000000 3.549711 7.322007 5.195280 7.431104 5.823517 8.154075 4.799448 6.556933 2.521984 6.843667 7.041038 1.355370 8.164260 0.000000 7.322203 3.549583 5.195375 5.823411 7.431197 8.154002 6.557071 4.799424 6.843949 2.521971 7.041025 8.164702 1.355371 8.779561 0.000000 2.134862 4.719809 2.738520 5.041620 4.027698 6.220916 2.774821 4.039745 1.104403 4.321054 4.955545 2.178808 5.681361 2.686651 6.491825 0.000000 2.118940 4.519561 2.559044 4.881939 3.941598 6.114653 2.666952 3.856621 1.106775 4.124585 4.833939 2.177137 5.541967 3.216431 6.132509 1.793058 0.000000 4.720289 2.134860 2.738873 4.027800 5.041988 6.221102 4.040147 2.774969 4.321584 1.104405 4.955790 5.682040 2.178793 6.492178 2.686585 4.187878 3.568252 0.000000 4.519123 2.118961 2.558762 3.941494 4.881693 6.114506 3.856334 2.666866 4.124110 1.106772 4.833757 5.541436 2.177149 6.131695 3.216530 3.567344 3.787140 1.793068 0.000000 2.659111 6.902286 4.637655 6.623955 4.772008 7.055179 3.950571 5.946347 2.212227 6.709857 6.050818 1.098139 8.154514 2.134961 8.764085 3.127606 2.634688 6.189154 6.283374 0.000000 6.901943 2.659217 4.637505 4.772024 6.623797 7.055125 5.946168 3.950601 6.709481 2.212235 6.050737 8.154091 1.098139 8.763168 2.134966 6.188124 6.283662 3.127611 2.634627 8.838025 0.000000 4.724262 5.541193 4.672375 3.265385 2.510677 1.016948 3.849490 4.347446 6.158487 6.797828 2.062060 7.051420 7.941518 8.160379 9.057517 6.495357 6.415993 6.990166 6.868239 6.971342 7.993174 0.000000 5.541186 4.724247 4.672369 2.510681 3.265384 1.016949 4.347465 3.849469 6.797816 6.158478 2.062064 7.941556 7.051374 9.057552 8.160230 6.989929 6.868415 6.495456 6.415899 7.993269 6.971354 1.777552 0.000000 4.426225 8.383484 6.225452 8.421319 6.676532 9.000700 5.739924 7.590644 3.520857 7.902087 7.948519 2.141488 9.216212 1.095172 9.780994 3.778798 4.143951 7.499307 7.209763 2.486006 9.838934 8.923248 9.935804 0.000000 3.918118 7.171610 5.214374 7.484007 6.105656 8.387524 5.010343 6.531310 2.786377 6.581996 7.225985 2.146127 7.807959 1.097182 8.443837 2.493398 3.497611 6.355056 5.746917 3.120238 8.336227 8.475117 9.241824 1.867158 0.000000 8.383615 4.426123 6.225516 6.676430 8.421375 9.000609 7.590742 5.739905 7.902293 3.520855 7.948485 9.216563 2.141497 9.780857 1.095172 7.498852 7.210541 3.778737 4.144054 9.839793 2.486029 9.935742 8.923090 10.779469 9.391271 0.000000 7.172056 3.917883 5.214556 6.105474 7.484189 8.387417 6.531572 5.010266 6.582608 2.786332 7.225975 7.808850 2.146114 8.444354 1.097182 6.355075 5.747965 2.493275 3.497740 8.337589 3.120233 9.241792 8.474875 9.391965 8.193401 1.867164 0.000000 C9H12N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.12189999999993 AuxInfo=1/0/N:14,15,12,13,9,10,11,7,8,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:27OON2N2N2NC3C3CCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1s3s5;s2s3s4;s1;s2;s4s5s6;s9;s10;s12;s13;s9;s9;s10;s10;s12;s13;s6;s6;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5667036 0.3791669 0.2308141 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= 6555 NPrTT= 33762 LenC2= 5808 LenP2D= 19070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.80D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -718.375039914186 -718.417617656452 -0.042577742267 -718.626665131557 -0.209047475104 -718.628165976590 -0.001500845033 -718.647039817485 -0.018873840895 -718.648659673200 -0.001619855715 -718.648700637084 -0.000040963884 -718.648706643349 -0.000006006265 -718.648708679911 -0.000002036563 -718.648635532295 0.000073147616 -718.648635674917 -0.000000142621 -718.648635666007 0.000000008910 -718.648635719772 -0.000000053766 -718.648635721963 -0.000000002191 -718.648635722074 -0.000000000111 -718.648635722100 -0.000000000027 -718.648635722107 -0.000000000007 -718.648635722 17 7.154095676135e+02 -3.544577077023e+03 1.177044164942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595627. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.10D+02 1.00D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 1.34D+02 2.52D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.79D-01 9.98D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 4.69D-04 2.34D-03. 53 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 8.25D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.48D-11 4.33D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 1.79D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 389 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.907 0.005 177.777 4.229 0.001 78.631 274.588 0.010 312.137 10.647 0.005 134.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1130.700S Mon May 8 13:38:40 2017 -18.80603 -18.80602 -14.02763 -14.00862 -14.00239 -14.00239 -10.03133 -10.03132 -10.02064 -9.96176 -9.96175 -9.91748 -9.91747 -9.90695 -9.90695 -1.00761 -0.99276 -0.93397 -0.86435 -0.82534 -0.80252 -0.72849 -0.72718 -0.65063 -0.64624 -0.59617 -0.58700 -0.54207 -0.51560 -0.50995 -0.50981 -0.48086 -0.44867 -0.44679 -0.44024 -0.43727 -0.42037 -0.40727 -0.39730 -0.37150 -0.36657 -0.33704 -0.33691 -0.33146 -0.32527 -0.31919 -0.30864 -0.29407 -0.25468 -0.24603 -0.24188 -0.22962 -0.22413 -0.22258 -0.21843 -0.05478 -0.04743 -0.04249 -0.04211 0.05558 0.05872 0.06856 0.07359 0.09113 0.10632 0.11183 0.11335 0.11765 0.11960 0.13740 0.15371 0.15774 0.15924 0.17110 0.17631 0.18710 0.19018 0.20288 0.21765 0.22393 0.23152 0.23298 0.24879 0.25314 0.27054 0.27187 0.27906 0.28493 0.28981 0.29036 0.30146 0.30624 0.32241 0.32527 0.32836 0.34543 0.34672 0.34858 0.35976 0.36707 0.37076 0.38435 0.39062 0.39881 0.40913 0.41536 0.43994 0.46029 0.46727 0.50206 0.50535 0.51692 0.53674 0.53823 0.54321 0.56097 0.56130 0.57888 0.59764 0.62092 0.64054 0.66247 0.70013 0.71565 0.75140 0.75604 0.80324 0.80645 0.82142 0.83252 0.85087 0.85371 0.86303 0.86769 0.86998 0.90789 0.92278 0.94475 0.95855 1.01536 1.03154 1.03325 1.05873 1.09495 1.11385 1.13996 1.16782 1.16936 1.21189 1.21203 1.25288 1.32503 1.33681 1.34363 1.38749 1.43298 1.43823 1.73326 1.74545 22.37004 22.38383 22.39334 22.43514 22.43839 22.54688 22.56451 22.67251 22.67341 31.44458 31.49031 31.52591 31.53565 41.52065 41.52777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N N N C C C C C C C C C H H H H H H H H H H H H -0.211206 -0.211226 -0.162781 -0.067904 -0.067916 -0.581189 0.105868 0.105872 -0.326585 -0.326601 -0.008004 -0.053893 -0.053875 -0.552018 -0.552012 0.227937 0.231868 0.227921 0.231866 0.237255 0.237251 0.341589 0.341591 0.223529 0.219567 0.223529 0.219564 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N N C C C C C C C C C -0.211206 -0.211226 -0.162781 -0.067904 -0.067916 0.101991 0.105868 0.105872 0.133220 0.133186 -0.008004 0.183362 0.183376 -0.108921 -0.108919 0.00000 1.28964262e-04 -5.41297479e-01 -6.25809769e-05 1.67906710e+02 4.87387237e-03 1.77776881e+02 4.22921141e+00 1.32875446e-03 7.86309525e+01 -7.8501 -6.6620 -0.0007 -0.0006 -0.0005 3.9779 39.0007 39.4601 51.3183 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9549 39.4563 51.2958 70.3337 82.1539 116.1582 119.3792 144.9015 191.4818 206.3461 224.8518 259.0153 277.2744 310.9968 340.9858 407.9780 466.4821 513.9377 522.3027 551.8036 556.3942 597.9995 630.5697 651.7579 699.2152 705.3587 706.4114 789.2997 873.9220 887.5623 896.0039 933.3741 935.2527 951.4243 959.5701 961.8983 972.0476 989.9364 1011.2527 1013.1107 1064.8790 1116.2562 1149.6260 1150.4468 1206.9735 1208.6959 1257.0171 1279.3177 1281.4932 1295.6856 1308.1484 1359.9601 1371.5255 1431.6556 1433.3332 1451.2933 1461.6534 1464.5740 1490.7533 1527.6239 1617.9768 1665.9883 1666.0577 2996.6081 2997.5747 3068.4886 3068.5497 3092.7571 3092.7681 3125.0659 3125.1024 3203.5854 3203.6205 3553.5466 3713.2159 4.6578 3.1954 3.3883 2.5618 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