Gaussian 09 GINC-KIMIK2019 CBGUSER 000208765 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16020.inp" -scrdir="/scratch/" chk=000208765.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 3 7 11 8 11 12 12 17 18 12 19 20 9 10 9 11 13 14 15 16 1.3833 1.4126 1.2232 1.3376 1.4003 1.3439 1.4072 1.0198 1.0102 1.3978 1.0301 1.0082 1.3716 1.4653 1.4495 1.4939 1.071 1.1014 1.1041 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 11 12 12 17 12 12 19 1 1 9 3 3 9 7 7 8 7 7 7 14 14 15 2 2 4 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 8 12 17 18 18 19 20 20 9 10 10 9 11 11 8 13 13 14 15 16 15 16 16 4 8 8 5 6 6 108.0639 107.9396 123.1554 115.5452 118.5835 113.5529 117.0109 120.9959 114.9097 108.9904 114.9254 136.084 110.2864 124.422 125.2811 104.7195 129.6531 125.6264 111.8273 111.5308 111.5752 107.4515 107.4863 106.6985 125.0272 122.83 112.1225 116.8999 126.2486 116.8489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 1 1 12 12 11 11 17 17 18 18 19 19 20 20 1 1 10 10 1 1 1 9 9 9 3 3 11 11 3 3 9 9 1 1 1 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 7 7 8 8 11 11 12 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 9 10 9 11 2 8 5 6 4 6 4 6 4 5 4 5 8 13 8 13 14 15 16 14 15 16 7 13 7 13 2 4 2 4 -0.0851 0.029 179.9375 0.1081 -178.7606 -4.6401 176.9648 -168.6179 11.9904 -8.0 171.4501 -147.886 31.5641 -12.7991 167.809 -161.865 18.7431 0.0337 -179.6149 -179.8466 0.5048 179.027 -60.6209 58.5995 -1.0977 119.2543 -121.5253 -0.0887 179.5784 178.7681 -1.5648 86.3308 -95.2332 -92.3693 86.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3567 LenP2D= 12399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.53D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00454 0.01211 0.01404 0.01466 0.01618 0.01705 0.01708 0.01901 0.01981 0.02108 0.04198 0.04757 0.06068 0.07506 0.07580 0.10614 0.13637 0.15002 0.15699 0.15993 0.16006 0.16021 0.16051 0.16060 0.18467 0.22760 0.23956 0.24349 0.25042 0.25448 0.25971 0.31896 0.32715 0.33242 0.33285 0.33532 0.34121 0.35672 0.37101 0.39894 0.41737 0.42390 0.43163 0.44473 0.45196 0.46169 0.46346 0.47615 0.50443 0.53725 0.55960 0.78233 1.01783 RFO step: Lambda=-1.01014935D-07. 1 2 0.00074060 0.00000040 0.00000031 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.76502 2.66431 2.43888 2.57207 2.62749 2.56428 2.60156 1.92236 1.92092 2.58593 1.96902 1.92448 2.61101 2.82369 2.72401 2.82419 2.05037 2.08181 2.08817 2.08797 1.90566 1.81234 2.08317 2.03477 2.14967 2.09875 1.98372 2.14875 2.15072 1.89495 2.03099 2.35724 1.96513 2.10540 2.21266 1.84670 2.25051 2.18597 1.92190 1.93948 1.93890 1.89293 1.89317 1.87586 2.20598 2.11209 1.96511 2.02604 2.17275 2.08439 -0.00003 -0.00001 3.14146 0.00006 -3.14107 0.00022 -3.14087 3.14156 -0.00025 -0.00010 -3.14149 -3.14125 0.00054 0.00082 -3.14100 -3.14028 0.00109 0.00005 -3.14154 -3.14140 0.00020 3.12919 -1.05618 1.03143 -0.01256 2.08526 -2.11031 -0.00007 3.14151 3.14103 -0.00057 0.00356 -3.13851 -3.13751 0.00361 0.00010 -0.00005 -0.00005 0.00003 0.00005 0.00006 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00011 0.00008 0.00002 0.00003 0.00003 -0.00002 0.00005 0.00003 0.00001 0.00001 0.00000 0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00011 -0.00005 0.00003 0.00003 0.00009 -0.00001 -0.00008 0.00002 0.00008 -0.00010 0.00002 -0.00017 0.00015 -0.00002 0.00002 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00008 -0.00009 -0.00003 0.00004 -0.00002 -0.00017 0.00025 0.00005 0.00004 -0.00001 0.00033 -0.00009 0.00034 0.00045 -0.00013 -0.00024 -0.00033 -0.00044 -0.00065 -0.00053 -0.00065 -0.00053 -0.00022 -0.00002 0.00004 0.00024 0.00020 0.00020 0.00020 -0.00007 -0.00008 -0.00007 0.00011 -0.00008 0.00016 -0.00003 -0.00088 -0.00049 -0.00093 -0.00054 0.00038 -0.00020 0.00000 0.00006 0.00004 0.00015 0.00002 -0.00002 -0.00007 -0.00011 -0.00006 -0.00003 -0.00002 0.00004 -0.00014 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00018 -0.00021 -0.00006 0.00002 0.00004 -0.00005 0.00001 0.00004 0.00006 0.00022 -0.00028 0.00011 -0.00026 0.00016 0.00001 -0.00008 0.00007 -0.00008 -0.00006 0.00004 0.00005 0.00003 0.00002 0.00010 -0.00003 -0.00007 -0.00014 -0.00001 0.00016 0.00033 -0.00078 -0.00056 0.00023 0.00014 -0.00010 0.00011 -0.00023 0.00043 0.00016 -0.00047 0.00032 -0.00031 -0.00049 0.00020 -0.00087 -0.00018 0.00088 0.00034 0.00060 0.00006 0.00012 0.00010 0.00011 0.00042 0.00039 0.00040 -0.00071 -0.00019 -0.00061 -0.00010 0.00046 0.00026 0.00036 0.00015 0.00042 -0.00022 -0.00004 0.00010 0.00014 0.00024 0.00003 0.00001 -0.00003 -0.00012 -0.00001 0.00000 -0.00001 0.00005 -0.00014 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00021 -0.00031 -0.00012 0.00005 0.00007 0.00004 0.00000 -0.00004 0.00008 0.00030 -0.00038 0.00013 -0.00043 0.00030 -0.00001 -0.00005 0.00006 -0.00013 -0.00003 0.00004 0.00006 0.00006 0.00001 0.00011 0.00005 -0.00016 -0.00017 0.00003 0.00014 0.00015 -0.00053 -0.00051 0.00027 0.00013 0.00022 0.00002 0.00010 0.00088 0.00002 -0.00071 -0.00001 -0.00075 -0.00114 -0.00034 -0.00152 -0.00072 0.00066 0.00032 0.00064 0.00030 0.00033 0.00029 0.00031 0.00035 0.00032 0.00033 -0.00059 -0.00027 -0.00045 -0.00012 -0.00042 -0.00023 -0.00057 -0.00039 2.76544 2.66408 2.43884 2.57217 2.62763 2.56452 2.60160 1.92237 1.92088 2.58581 1.96901 1.92448 2.61101 2.82374 2.72387 2.82424 2.05036 2.08180 2.08815 2.08797 1.90567 1.81213 2.08286 2.03465 2.14972 2.09881 1.98376 2.14875 2.15068 1.89503 2.03129 2.35686 1.96525 2.10497 2.21296 1.84669 2.25046 2.18603 1.92177 1.93945 1.93894 1.89299 1.89324 1.87586 2.20609 2.11215 1.96495 2.02587 2.17278 2.08453 0.00013 -0.00054 3.14095 0.00033 -3.14094 0.00044 -3.14085 -3.14152 0.00063 -0.00008 3.14098 -3.14127 -0.00021 -0.00032 -3.14133 3.14139 0.00037 0.00071 -3.14121 -3.14076 0.00050 3.12951 -1.05589 1.03174 -0.01222 2.08557 -2.10998 -0.00067 3.14124 3.14058 -0.00070 0.00314 -3.13874 -3.13808 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.003382 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.529252e-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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 3 7 11 8 11 12 12 17 18 12 19 20 9 10 9 11 13 14 15 16 1.4632 1.4099 1.2906 1.3611 1.3904 1.357 1.3767 1.0173 1.0165 1.3684 1.042 1.0184 1.3817 1.4942 1.4415 1.4945 1.085 1.1016 1.105 1.1049 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 3 1 11 12 12 17 12 12 19 1 1 9 3 3 9 7 7 8 7 7 7 14 14 15 2 2 4 4 4 5 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 7 8 12 17 18 18 19 20 20 9 10 10 9 11 11 8 13 13 14 15 16 15 16 16 4 8 8 5 6 6 109.1861 103.8397 119.3571 116.5836 123.1671 120.2493 113.6588 123.114 123.2272 108.5727 116.3672 135.0601 112.5934 120.6308 126.7758 105.8082 128.945 125.2469 110.117 111.124 111.091 108.457 108.4709 107.4787 126.3934 121.0141 112.5925 116.0837 124.4895 119.4269 -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 = -0.0001|-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 = 0.0|-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 7 3 3 1 1 12 12 11 11 17 17 18 18 19 19 20 20 1 1 10 10 1 1 1 9 9 9 3 3 11 11 3 3 9 1 1 1 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 3 7 7 8 8 11 11 12 12 12 12 12 12 12 12 12 12 9 9 9 9 10 10 10 10 10 10 9 9 9 9 11 11 11 8 9 10 9 11 2 8 5 6 4 6 4 6 4 5 4 5 8 13 8 13 14 15 16 14 15 16 7 13 7 13 2 4 2 -0.0017 -0.0008 179.9925 0.0035 -179.9702 0.0124 -179.9587 -180.0021 -0.0143 -0.006 180.0056 -179.9805 0.0311 0.0468 -179.9658 180.0751 0.0625 0.0028 -179.9968 -179.9887 0.0117 179.2891 -60.5146 59.0968 -0.7199 119.4764 -120.9121 -0.0042 179.9955 179.9676 -0.0328 0.2038 -179.8234 -179.7659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13259 0.85896 0.97766 0.90702 1.08035 1.20442 1.08417 0.28213 0.41344 0.25520 1.13243 0.85927 0.96948 0.84792 1.29672 1.10481 1.00978 0.42100 0.22602 0.37062 1.16019 0.82977 0.93151 0.81139 0.74125 0.91680 1.12135 0.00027 0.26132 0.26225 1.15962 0.83051 0.87289 0.69925 0.91547 1.10429 0.95543 -0.00563 0.29084 0.34916 1.15919 0.83121 0.83274 0.74536 0.98954 0.96680 1.16728 0.17394 0.22557 0.49920 1.15914 0.83129 0.82908 0.73410 0.99082 0.98523 1.15854 0.19754 0.23014 0.49473 1.17448 0.81401 0.78445 0.28135 0.95923 0.82797 0.73879 -0.06376 0.16849 -0.04878 1.17435 0.81387 0.77869 0.35654 0.91532 0.82196 0.86085 -0.04088 0.20258 0.01099 1.17427 0.81415 0.74943 0.52320 0.88858 0.83637 0.93973 0.07954 0.25246 0.24294 1.17412 0.81437 0.72358 0.71232 0.89343 0.93595 0.93628 0.16789 0.21587 0.21937 1.17448 0.81393 0.79577 0.28676 0.91940 0.85516 0.74100 0.07353 0.10425 0.19316 1.17456 0.81447 0.79056 0.20231 0.89322 0.83043 0.75816 0.05052 0.06794 0.15400 0.51511 0.20321 0.50715 0.25167 0.50523 0.24179 0.50526 0.24279 0.48728 0.17324 0.50091 0.19891 0.46891 0.14672 0.50002 0.19047 -4.4086 -2.9190 -3.1003 6.1293 -34.5349 -65.8137 -74.9770 1.6873 -11.7246 1.3110 23.9070 -7.3719 -16.5351 1.6873 -11.7246 1.3110 -108.4028 59.5165 -87.8317 -25.5821 -6.3026 -25.7973 -2.9046 28.7359 -17.3250 4.8400 -2072.6842 -391.3518 -360.9422 101.7580 12.7550 129.0200 -6.7417 164.1151 33.2223 -413.9871 -583.5239 -130.1312 19.6725 36.2936 8.2651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.268762 0.000000 1.463183 2.853701 0.000000 4.596562 2.393384 3.665573 0.000000 6.877837 4.196354 5.982886 2.319344 0.000000 6.478076 2.608319 5.218793 2.411809 2.370436 0.000000 1.409890 4.660349 2.341923 4.228083 6.336792 6.436373 0.000000 2.224008 2.426274 1.361081 2.400702 4.712088 4.298560 2.252126 0.000000 2.266667 3.774401 2.331941 2.894539 4.955958 5.194451 1.381689 1.441482 0.000000 2.468156 6.154084 3.731887 5.547223 7.496782 7.843503 1.494234 3.739799 2.657931 0.000000 3.665996 1.290601 2.481708 1.390408 3.603415 2.814731 3.706952 1.494500 2.625051 5.170737 0.000000 5.893280 2.825069 4.837225 1.356958 1.376688 1.368414 5.584580 3.671832 4.249003 6.896962 2.371605 0.000000 3.326830 4.250327 3.361880 2.711536 4.395061 5.122798 2.229565 2.249515 1.085011 3.128553 2.978655 3.974378 0.000000 3.394918 6.592630 4.481336 5.579223 7.285851 7.965777 2.139785 4.179042 2.851785 1.101645 5.476636 6.882824 2.921943 0.000000 2.778473 6.642593 4.110548 6.191246 8.167183 8.432714 2.154970 4.295687 3.353320 1.105014 5.736335 7.533830 3.869454 1.790384 0.000000 2.767875 6.643999 4.104232 6.198019 8.177183 8.439016 2.154477 4.296639 3.359330 1.104907 5.739511 7.541595 3.880833 1.790453 1.781936 0.000000 6.711982 4.679788 6.011806 2.448135 1.017271 3.269236 5.979914 4.671325 4.611962 6.999007 3.836405 2.045369 3.871877 6.660844 7.689423 7.700429 0.000000 7.857095 4.880179 6.903973 3.268252 1.016504 2.627337 7.349496 5.668770 5.969451 8.512436 4.468305 2.111809 5.406124 8.286284 9.177881 9.188354 1.763509 0.000000 5.935054 1.773779 4.575497 2.560187 3.271601 1.041960 6.106785 3.872996 4.992131 7.571385 2.401185 2.025482 5.140602 7.835735 8.113981 8.118440 4.065174 3.649457 0.000000 7.495814 3.542817 6.225359 3.337606 2.624073 1.018390 7.440511 5.316101 6.178404 8.833610 3.833108 2.105307 6.038260 8.916248 9.426546 9.433326 3.629229 2.471753 1.812651 0.000000 2.3192873 0.4558445 0.3818888 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3571 LenP2D= 12463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.52D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.858261058810 -601.764691518586 0.093569540224 -601.985823891202 -0.221132372615 -602.052479744678 -0.066655853477 -602.101865994129 -0.049386249451 -602.104896095684 -0.003030101554 -602.105850913189 -0.000954817505 -602.105917609320 -0.000066696131 -602.105935984606 -0.000018375286 -602.105926366454 0.000009618152 -602.105925647729 0.000000718725 -602.105926570286 -0.000000922557 -602.105926581224 -0.000000010938 -602.105926592848 -0.000000011624 -602.105926594384 -0.000000001537 -602.105926594438 -0.000000000053 -602.105926594449 -0.000000000011 -602.105926594442 0.000000000006 -602.105926594 18 5.998562292598e+02 -2.734183977028e+03 8.693339848963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73449206e+00 -1.14841767e+00 -1.21976634e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.022194534 -0.009680778 -0.016906134 -0.017521489 0.074323894 -0.011868187 -0.036809313 0.018771294 0.036756005 0.001102603 -0.009100892 0.005073464 0.010360665 0.008968104 -0.011852990 0.014352358 -0.001863589 0.007263589 0.005028578 -0.001027361 -0.000323673 0.009901121 -0.006347678 -0.016431131 -0.006238681 0.003975279 0.011813642 0.016114143 -0.006382006 -0.009512112 0.001081907 -0.065523850 0.014591365 -0.004198821 0.001416202 -0.001284614 -0.001511628 -0.002030098 -0.010804852 -0.001582708 0.000370718 -0.000350038 0.000574417 0.001139086 0.000339438 -0.000036203 -0.000954052 0.000979628 0.006565924 0.002763356 0.003332278 -0.013055600 0.002644465 0.000088610 0.006404368 -0.006957391 -0.003799209 -0.012726173 -0.004504704 0.002894922 0.074323894 0.016740450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -602.129639489326 -602.129663426764 -0.000023937438 -602.129662862285 0.000000564479 -602.129663673022 -0.000000810737 -602.129663761427 -0.000000088405 -602.129663769706 -0.000000008280 -602.129663770367 -0.000000000661 -602.129663770536 -0.000000000169 -602.129663770544 -0.000000000007 -602.129663770557 -0.000000000014 -602.129663771 10 5.994813880065e+02 -2.734352166368e+03 8.697590561204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835445 -18.738319 -14.043700 -14.042566 -14.030238 -13.984896 -10.038424 -10.001079 -9.970970 -9.938856 -9.912838 -9.908481 -1.026889 -0.950855 -0.912015 -0.825897 -0.807386 -0.790403 -0.731100 -0.656278 -0.629774 -0.574505 -0.540571 -0.529511 -0.509787 -0.471268 -0.449140 -0.446904 -0.412759 -0.410571 -0.396870 -0.382083 -0.369874 -0.365292 -0.355360 -0.333543 -0.322735 -0.253998 -0.247606 -0.246861 -0.239577 -0.224159 -0.216807 -0.199361 -0.086381 -0.033462 0.006818 0.024239 0.028173 0.072239 0.079035 0.086289 0.092994 0.112185 0.130047 0.140998 0.153839 0.163384 0.167990 0.177060 0.189282 0.231698 0.240931 0.242856 0.248376 0.251098 0.259729 0.273228 0.296440 0.312306 0.312524 0.322694 0.341140 0.358050 0.365983 0.380804 0.388979 0.395196 0.411355 0.425588 0.432963 0.447955 0.460906 0.476964 0.485176 0.490182 0.513531 0.520014 0.541192 0.565130 0.574660 0.578760 0.626525 0.635943 0.651456 0.685131 0.738017 0.748502 0.750094 0.788727 0.806130 0.838023 0.857121 0.862020 0.899131 0.908289 0.933619 0.977325 0.990695 1.028287 1.052380 1.061714 1.079411 1.098756 1.130018 1.161945 1.235422 1.253154 1.313410 1.393303 1.417176 1.443214 1.677090 1.694042 22.305888 22.405399 22.467300 22.604299 22.632733 22.721776 31.407091 31.464962 31.496809 31.539283 41.479923 41.559206 29.116142 29.117445 22.047662 22.045969 22.045587 22.045597 15.960445 15.957108 15.955801 15.952108 15.955766 15.953303 2.396752 2.225933 2.180857 2.045893 2.157726 2.195474 1.777616 1.599910 1.815452 1.687817 1.609906 1.588969 1.600721 1.658986 1.458443 1.664538 1.239690 1.645309 1.236411 1.843229 1.534569 1.246813 1.741613 1.645779 2.273958 1.806251 1.803547 2.094943 2.115412 1.488820 1.904492 2.301933 2.113284 1.979694 1.925342 2.895709 1.316110 1.455356 2.172878 1.356475 1.182699 1.764562 1.457144 1.499104 1.735176 1.725011 0.953382 1.376329 1.769046 1.567381 1.374901 1.566373 1.440970 2.013726 1.193176 1.861984 1.448895 1.315816 1.381275 1.927487 2.126040 1.427858 2.414020 2.484060 1.544340 1.832530 2.188350 2.787099 1.711335 2.326699 3.219894 2.000178 1.946120 2.559909 2.450740 1.845163 2.952944 2.507958 2.064773 1.982186 2.289136 2.188664 2.606331 2.617253 2.553272 2.450037 2.563706 2.623775 2.733528 2.835853 2.985853 2.697007 2.791308 2.968583 2.627947 2.844736 2.885649 3.079074 2.527097 2.830142 2.645776 2.561783 2.937501 2.764622 3.287408 2.589395 2.879824 3.662327 4.027365 4.058369 5.189758 5.185427 57.411437 57.399661 57.412584 57.394205 57.389409 57.388066 80.073498 80.074054 80.064845 80.072907 105.844918 105.844494 5.994813880065D+02 PT1514S Thu Nov 9 17:14:53 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.195932 -0.238031 -0.036115 -0.171813 -0.590828 -0.610629 0.363770 0.105736 -0.500684 -0.793172 0.042553 0.263826 0.281682 0.241180 0.252986 0.251943 0.339475 0.300178 0.384364 0.309511 0.00000 -13.98490 -10.03842 -10.00108 -9.97097 -9.93886 -9.91284 -9.90848 -1.02689 -0.95085 -0.91201 -0.82590 -0.80739 -0.79040 -0.73110 -0.65628 -0.62977 -0.57451 -0.54057 -0.52951 -0.50979 -0.47127 -0.44914 -0.44690 -0.41276 -0.41057 -0.39687 -0.38208 -0.36987 -0.36529 -0.35536 -0.33354 -0.32274 -0.25400 -0.24761 -0.24686 -0.23958 -0.22416 -0.21681 -0.19936 -0.08638 -0.03346 0.00682 0.02424 0.02817 0.07224 0.07904 0.08629 0.09299 0.11219 0.13005 0.14100 0.15384 0.16338 0.16799 0.17706 0.18928 0.23170 0.24093 0.24286 0.24838 0.25110 0.25973 0.27323 0.29644 0.31231 0.31252 0.32269 0.34114 0.35805 0.36598 0.38080 0.38898 0.39520 0.41135 0.42559 0.43296 0.44795 0.46091 0.47696 0.48518 0.49018 0.51353 0.52001 0.54119 0.56513 0.57466 0.57876 0.62652 0.63594 0.65146 0.68513 0.73802 0.74850 0.75009 0.78873 0.80613 0.83802 0.85712 0.86202 0.89913 0.90829 0.93362 0.97732 0.99069 1.02829 1.05238 1.06171 1.07941 1.09876 1.13002 1.16194 1.23542 1.25315 1.31341 1.39330 1.41718 1.44321 1.67709 1.69404 22.30589 22.40540 22.46730 22.60430 22.63273 22.72178 31.40709 31.46496 31.49681 31.53928 41.47992 41.55921 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83545 -18.73832 -14.04370 -14.04257 -14.03024 -13.98490 -10.03842 -10.00108 -9.97097 -9.93886 -9.91284 -9.90848 -1.02689 -0.95085 -0.91201 -0.82590 -0.80739 -0.79040 -0.73110 -0.65628 -0.62977 -0.57451 -0.54057 -0.52951 -0.50979 -0.47127 -0.44914 -0.44690 -0.41276 -0.41057 -0.39687 -0.38208 -0.36987 -0.36529 -0.35536 -0.33354 -0.32274 -0.25400 -0.24761 -0.24686 -0.23958 -0.22416 -0.21681 -0.19936 -0.08638 -0.03346 0.00682 0.02424 0.02817 0.07224 0.07904 0.08629 0.09299 0.11219 0.13005 0.14100 0.15384 0.16338 0.16799 0.17706 0.18928 0.23170 0.24093 0.24286 0.24838 0.25110 0.25973 0.27323 0.29644 0.31231 0.31252 0.32269 0.34114 0.35805 0.36598 0.38080 0.38898 0.39520 0.41135 0.42559 0.43296 0.44795 0.46091 0.47696 0.48518 0.49018 0.51353 0.52001 0.54119 0.56513 0.57466 0.57876 0.62652 0.63594 0.65146 0.68513 0.73802 0.74850 0.75009 0.78873 0.80613 0.83802 0.85712 0.86202 0.89913 0.90829 0.93362 0.97732 0.99069 1.02829 1.05238 1.06171 1.07941 1.09876 1.13002 1.16194 1.23542 1.25315 1.31341 1.39330 1.41718 1.44321 1.67709 1.69404 22.30589 22.40540 22.46730 22.60430 22.63273 22.72178 31.40709 31.46496 31.49681 31.53928 41.47992 41.55921 0.58054 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.11223 0.00783 -0.00500 0.00316 0.01588 0.05428 0.03707 0.01254 -0.02038 -0.01301 0.00670 0.01715 -0.02416 0.00675 -0.01457 0.01434 0.00002 0.00280 -0.00004 -0.00440 0.01522 0.00000 0.00983 -0.00010 -0.03636 -0.00001 -0.00006 0.02198 -0.00754 0.00000 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13265 0.85894 0.97960 0.91832 1.09599 1.06686 1.17540 0.33146 0.25886 0.40037 1.13251 0.85922 0.96733 0.88033 1.27189 1.06978 1.03444 0.42900 0.28994 0.37298 1.16046 0.82946 0.95089 0.85565 0.72097 1.04915 0.91966 0.01102 0.24686 0.26677 1.15963 0.83048 0.87305 0.71835 0.91852 1.06064 0.99236 0.01008 0.28119 0.35721 1.15906 0.83136 0.82304 0.71921 0.98715 1.00434 1.16604 0.18009 0.26080 0.48111 1.15911 0.83131 0.82659 0.73013 0.99134 1.02627 1.12950 0.20745 0.27203 0.45805 1.17452 0.81398 0.78214 0.32062 0.95318 0.75010 0.80126 -0.06219 -0.03038 0.14859 1.17441 0.81389 0.77876 0.40094 0.90446 0.86064 0.81584 -0.03274 0.02183 0.18893 1.17430 0.81411 0.74971 0.53361 0.89677 0.91982 0.83433 0.06563 0.22436 0.24511 1.17415 0.81437 0.72451 0.71715 0.89279 0.92294 0.93342 0.17264 0.20703 0.21469 1.17455 0.81395 0.79227 0.29460 0.90434 0.82613 0.75559 0.04382 0.13196 0.17339 1.17451 0.81439 0.79036 0.16287 0.89719 0.82963 0.77865 0.05877 0.05432 0.14339 0.50638 0.20791 0.50707 0.25231 0.50473 0.24353 0.50473 0.24348 0.48433 0.16806 0.49275 0.19195 0.45042 0.14231 0.49338 0.19948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N C C C C C C H H H H H H H H -0.218458 -0.307419 -0.010880 -0.201512 -0.612203 -0.631776 0.348191 0.073033 -0.457760 -0.773698 0.089408 0.295916 0.285708 0.240621 0.251738 0.251787 0.347604 0.315298 0.407265 0.307138 0.00000 -2.01299483e+00 -2.34157175e+00 -7.93888487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1165 -5.9517 -2.0179 8.1039 -33.9408 -68.5777 -72.2020 -1.2353 -7.5873 -0.5346 24.2994 -10.3375 -13.9618 -1.2353 -7.5873 -0.5346 -136.3531 20.9408 -58.4314 -24.6078 -39.2659 -12.0625 -2.4846 15.4517 -33.3053 -5.2018 -1941.4112 -497.4745 -249.1507 38.9771 23.8832 46.1767 -72.3506 175.6413 -89.6309 -459.7653 -490.7232 -137.6985 -4.5347 60.1517 -9.5463 0 -602.1296638 4.763E-9 4.661E-5 18.0659787,-7.6856973,-10.3802814,-0.9183973,-5.640948,-0.3974978 C01 [X(C6H8N4O2)] -2.0129948 -2.3415717 -0.7938885 @ 0.000052991 -0.000102723 -0.000039501 0.000015878 -0.000045755 -0.000021312 -0.000086779 0.000103393 0.000058019 0.000058596 -0.000077620 -0.000077163 -0.000020099 -0.000031541 -0.000002270 0.000036146 0.000001274 -0.000022870 0.000021969 0.000096816 0.000023842 0.000009798 -0.000117414 -0.000069112 -0.000004147 0.000006209 0.000024736 0.000002479 -0.000033516 -0.000018877 -0.000017039 0.000147274 0.000063545 -0.000067425 0.000057193 0.000077018 0.000008843 -0.000003943 0.000008492 -0.000007739 0.000001653 0.000003353 -0.000002507 0.000001368 0.000010070 -0.000001105 -0.000001704 0.000001734 0.000005717 0.000003117 -0.000003242 0.000011877 0.000003427 -0.000005960 -0.000018537 -0.000015554 0.000000595 0.000001084 0.000008047 -0.000011096 160.08979999999997 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208765 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16838.inp" -scrdir="/scratch/" chk=000208765-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 000208765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 14 12 12 12 12 12 12 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000049 0.018685 0.005035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.144971e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.9820204604 136 320 136 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.268763 0.000000 1.463183 2.853702 0.000000 4.596562 2.393384 3.665573 0.000000 6.877837 4.196354 5.982886 2.319344 0.000000 6.478077 2.608319 5.218794 2.411810 2.370436 0.000000 1.409890 4.660350 2.341923 4.228084 6.336792 6.436374 0.000000 2.224008 2.426274 1.361081 2.400702 4.712088 4.298561 2.252127 0.000000 2.266667 3.774402 2.331942 2.894538 4.955958 5.194451 1.381689 1.441483 0.000000 2.468156 6.154085 3.731888 5.547224 7.496783 7.843504 1.494234 3.739799 2.657931 0.000000 3.665997 1.290601 2.481708 1.390408 3.603415 2.814731 3.706952 1.494500 2.625051 5.170738 0.000000 5.893280 2.825069 4.837225 1.356958 1.376688 1.368413 5.584580 3.671833 4.249003 6.896963 2.371605 0.000000 3.326830 4.250328 3.361881 2.711536 4.395061 5.122798 2.229566 2.249515 1.085011 3.128554 2.978656 3.974378 0.000000 3.394918 6.592631 4.481336 5.579223 7.285851 7.965777 2.139785 4.179042 2.851785 1.101645 5.476637 6.882825 2.921943 0.000000 2.778473 6.642594 4.110548 6.191246 8.167183 8.432714 2.154970 4.295687 3.353320 1.105013 5.736336 7.533830 3.869455 1.790384 0.000000 2.767875 6.643999 4.104232 6.198018 8.177183 8.439016 2.154477 4.296639 3.359330 1.104907 5.739511 7.541595 3.880833 1.790453 1.781936 0.000000 6.711981 4.679788 6.011806 2.448135 1.017271 3.269235 5.979914 4.671325 4.611962 6.999007 3.836405 2.045369 3.871876 6.660844 7.689423 7.700428 0.000000 7.857096 4.880179 6.903974 3.268253 1.016505 2.627337 7.349496 5.668770 5.969451 8.512436 4.468306 2.111809 5.406124 8.286284 9.177882 9.188354 1.763509 0.000000 5.935054 1.773778 4.575498 2.560186 3.271601 1.041961 6.106786 3.872996 4.992131 7.571385 2.401184 2.025482 5.140602 7.835735 8.113981 8.118440 4.065173 3.649458 0.000000 7.495815 3.542817 6.225360 3.337607 2.624073 1.018390 7.440512 5.316101 6.178404 8.833611 3.833108 2.105307 6.038261 8.916248 9.426547 9.433326 3.629229 2.471754 1.812652 0.000000 C6H8N4O2 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 0 160.08979999999997 AuxInfo=1/0/N:10,9,7,8,11,12,5,6,4,3,2,1/E:(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.2,10.2,11.1/rA:20OO1N2N2NNC3C3C3CC3C3HHHHHHHH/rB:;s1;;;;s1;s3;s7s8;s7;s2s4s8;s4s5s6;s9;s10;s10;s10;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 2.3192872 0.4558444 0.3818888 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 20376 LenC2= 3571 LenP2D= 12463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.52D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -601.883074936438 -601.345427689200 0.537647247239 -601.848373336801 -0.502945647601 -602.088499988642 -0.240126651840 -602.098324716072 -0.009824727430 -602.126076588912 -0.027751872840 -602.129198070355 -0.003121481443 -602.129616895587 -0.000418825232 -602.129644650071 -0.000027754485 -602.129655382783 -0.000010732712 -602.129669702483 -0.000014319700 -602.129667983612 0.000001718871 -602.129669959657 -0.000001976045 -602.129669993389 -0.000000033731 -602.129670000636 -0.000000007248 -602.129670004910 -0.000000004274 -602.129670005361 -0.000000000451 -602.129670005361 0.000000000000 -602.129670005366 -0.000000000005 -602.129670005 19 5.994813997426e+02 -2.734352231299e+03 8.697591410906e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690281. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.43D-15 1.59D-09 XBig12= 3.02D+02 8.66D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 1.40D+02 2.28D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 4.86D-01 8.56D-02. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 4.31D-04 2.86D-03. 48 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 7.96D-08 3.39D-05. 10 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 4.18D-12 2.39D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 8.40D-16 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 300 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.111 -2.896 104.939 0.004 0.005 48.135 276.027 -20.347 244.608 -0.030 0.009 71.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.500S Thu Nov 9 17:17:20 2017 -18.83544 -18.73832 -14.04370 -14.04257 -14.03024 -13.98489 -10.03842 -10.00108 -9.97097 -9.93886 -9.91283 -9.90848 -1.02689 -0.95086 -0.91202 -0.82590 -0.80738 -0.79040 -0.73110 -0.65628 -0.62977 -0.57451 -0.54057 -0.52951 -0.50979 -0.47127 -0.44914 -0.44690 -0.41276 -0.41057 -0.39687 -0.38208 -0.36987 -0.36529 -0.35536 -0.33354 -0.32273 -0.25399 -0.24761 -0.24686 -0.23957 -0.22416 -0.21680 -0.19936 -0.08638 -0.03346 0.00682 0.02424 0.02817 0.07224 0.07904 0.08629 0.09300 0.11218 0.13005 0.14100 0.15384 0.16338 0.16799 0.17706 0.18931 0.23172 0.24094 0.24287 0.24832 0.25116 0.25982 0.27326 0.29649 0.31229 0.31251 0.32268 0.34116 0.35806 0.36600 0.38083 0.38904 0.39524 0.41135 0.42558 0.43298 0.44796 0.46090 0.47692 0.48516 0.49019 0.51354 0.51999 0.54119 0.56514 0.57467 0.57880 0.62654 0.63594 0.65148 0.68511 0.73801 0.74853 0.75010 0.78872 0.80612 0.83802 0.85712 0.86201 0.89916 0.90828 0.93364 0.97733 0.99067 1.02831 1.05238 1.06172 1.07941 1.09876 1.13004 1.16195 1.23538 1.25319 1.31343 1.39337 1.41717 1.44325 1.67710 1.69403 22.30589 22.40540 22.46730 22.60430 22.63274 22.72178 31.40709 31.46496 31.49680 31.53929 41.47992 41.55921 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 O O N N N N C C C C C C H H H H H H H H -0.218456 -0.307466 -0.010854 -0.201679 -0.612217 -0.631839 0.348117 0.072954 -0.457557 -0.773650 0.089511 0.296085 0.285639 0.240607 0.251730 0.251778 0.347595 0.315301 0.407255 0.307144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N C C C C C C -0.218456 -0.307466 -0.010854 -0.201679 0.050679 0.082560 0.348117 0.072954 -0.171918 -0.029534 0.089511 0.296085 0.00000 -1.87470602e+00 2.57908289e+00 3.02404027e-03 1.65111416e+02 -2.89613069e+00 1.04938910e+02 3.99125841e-03 5.27779775e-03 4.81348394e+01 -6.6979 -0.0005 0.0006 0.0007 2.6900 8.3601 41.7044 66.1188 89.0789 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 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