Gaussian 09 GINC-KIMIK2063 CBGUSER 000208793 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11459999999994 0 1 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10720.inp" -scrdir="/scratch/" chk=000208793.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 13 13 14 15 15 15 6 14 10 12 7 10 23 10 12 24 11 8 9 16 17 18 19 20 21 22 12 13 14 25 15 26 27 28 1.3709 1.4185 1.2203 1.2204 1.4965 1.378 1.0298 1.4584 1.4009 1.0357 1.3428 1.531 1.531 1.1266 1.0962 1.0961 1.0976 1.0976 1.0962 1.0961 1.492 1.4485 1.371 1.0754 1.4631 1.1042 1.1043 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 7 10 10 10 12 1 4 4 4 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 2 2 4 6 6 12 3 3 5 11 11 14 1 1 13 14 14 14 26 26 27 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 10 23 23 12 24 24 11 8 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 5 5 12 13 13 5 11 11 14 25 25 13 15 15 26 27 28 27 28 28 108.179 120.3882 117.9812 121.6306 126.8544 113.1623 119.9833 108.3421 108.8644 108.8624 108.1442 111.7493 109.5717 109.5723 110.883 112.439 111.3947 107.283 107.3441 107.2422 111.3962 110.8825 112.4392 107.345 107.2386 107.2844 125.9116 116.1814 117.9071 126.3943 109.8243 123.7814 122.0215 121.811 116.1675 104.9909 124.9362 130.0729 108.6637 114.6638 136.6725 111.5477 112.2016 111.5494 107.0559 107.1307 107.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 14 6 6 10 10 10 23 23 23 7 7 23 23 12 12 24 24 10 10 24 24 1 1 4 4 4 9 9 9 16 16 16 4 4 4 8 8 8 16 16 16 6 6 13 13 6 6 12 12 11 11 25 25 1 1 1 13 13 13 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 6 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 11 13 15 8 9 16 8 9 16 2 5 2 5 2 4 2 4 3 11 3 11 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 5 3 5 14 25 14 25 1 15 1 15 26 27 28 26 27 28 0.0019 -0.0003 179.999 -118.965 118.9934 0.0144 61.0155 -61.0262 179.9949 -0.0153 179.9911 -179.995 0.0114 -179.9999 -0.0056 -0.002 179.9923 -0.0009 -179.9992 -179.9986 0.003 179.9958 -0.0027 178.4696 -61.4256 58.9869 -61.2557 58.8491 179.2616 60.3871 -179.5081 -59.0956 -58.9774 -178.4618 61.4318 -179.2532 61.2623 -58.8441 59.1043 -60.3802 179.5134 179.9768 -0.0249 -0.025 179.9734 0.0025 -179.9965 -179.9961 0.005 -0.0013 179.9997 179.9977 -0.0014 -120.1052 0.0109 120.1313 59.8938 -179.9901 -59.8697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 5874 LenP2D= 19311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.43D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.00355 0.00392 0.00872 0.00936 0.01025 0.01251 0.01313 0.01384 0.01467 0.01646 0.01670 0.01754 0.01957 0.01988 0.02123 0.03917 0.04658 0.04966 0.05529 0.05532 0.05611 0.05617 0.05955 0.07491 0.07594 0.11661 0.14524 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16079 0.16378 0.16935 0.17066 0.17812 0.20032 0.21965 0.23163 0.24286 0.24996 0.25080 0.26463 0.29256 0.29379 0.29503 0.31002 0.32353 0.33189 0.33223 0.33227 0.33414 0.33885 0.33951 0.34017 0.34111 0.34113 0.34121 0.34359 0.34865 0.36352 0.36625 0.40861 0.42042 0.42885 0.43434 0.45665 0.49634 0.50485 0.57640 0.61755 0.80066 0.95418 RFO step: Lambda=-7.45024860D-07. 1 2 3 0.00166671 0.00000278 0.00000000 0.00000155 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.74000 2.66746 2.38958 2.40846 2.79603 2.58901 1.95111 2.73697 2.61638 1.94205 2.56725 2.92137 2.92145 2.08685 2.08813 2.09116 2.08590 2.08589 2.08816 2.09105 2.82281 2.71036 2.61830 2.05190 2.82482 2.08661 2.08222 2.08661 1.90100 2.12990 2.10285 2.05044 2.24553 1.98143 2.05622 1.82021 1.92308 1.92395 1.84559 1.95424 1.90701 1.90668 1.92460 1.93808 1.93373 1.88325 1.89167 1.89099 1.93356 1.92484 1.93800 1.89176 1.89062 1.88354 2.21203 2.06321 2.00794 2.10040 1.96775 2.21503 2.17569 2.10613 2.00137 1.83930 2.19887 2.24502 1.89652 2.02388 2.36278 1.93784 1.92363 1.93771 1.89163 1.87985 1.89161 -0.00020 0.00016 -3.14142 -2.06852 2.04910 -0.00974 1.07075 -1.09482 3.12954 -0.00290 3.13800 3.14095 -0.00134 3.13793 -0.00303 -0.00153 3.14069 0.00072 -3.13868 3.14010 0.00070 -3.14154 0.00018 3.10862 -1.08799 1.01434 -1.02660 1.05997 -3.12089 1.08809 -3.10852 -1.00620 -1.02046 -3.11491 1.08123 3.11526 1.02081 -1.06624 1.00037 -1.09408 3.10206 3.13998 -0.00371 -0.00176 3.13773 -0.00009 3.14139 -3.14154 -0.00007 -0.00005 3.14153 -3.14152 0.00006 -2.09479 0.00147 2.09763 1.04683 -3.14010 -1.04394 -0.00001 0.00021 0.00037 0.00018 0.00001 -0.00006 0.00003 -0.00003 0.00003 0.00006 -0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00003 0.00013 -0.00002 0.00001 0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00007 0.00004 -0.00001 -0.00004 0.00006 0.00006 -0.00012 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00006 -0.00008 0.00002 0.00005 -0.00007 0.00006 -0.00002 -0.00004 0.00007 -0.00007 0.00000 -0.00014 0.00010 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00002 0.00008 -0.00003 0.00009 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00005 -0.00005 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00060 0.00070 0.00029 0.00029 -0.00012 -0.00003 0.00010 -0.00015 -0.00013 0.00003 0.00004 0.00006 0.00005 0.00001 0.00002 0.00004 0.00000 0.00000 0.00002 0.00004 -0.00007 -0.00004 -0.00010 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00016 0.00006 0.00007 -0.00013 0.00017 0.00025 -0.00041 0.00004 0.00004 0.00003 -0.00001 -0.00004 -0.00003 0.00000 -0.00008 -0.00007 -0.00006 0.00003 0.00009 0.00010 -0.00005 -0.00008 -0.00006 0.00009 0.00010 0.00002 -0.00004 -0.00005 0.00009 -0.00013 -0.00001 0.00014 0.00002 -0.00003 0.00000 0.00016 -0.00018 0.00002 -0.00035 -0.00022 0.00057 -0.00003 -0.00023 -0.00003 0.00011 0.00009 0.00011 0.00013 -0.00007 -0.00005 0.00060 0.00060 0.00058 0.00045 0.00045 0.00043 -0.00040 0.00053 -0.00025 0.00067 0.00083 -0.00001 0.00065 -0.00019 0.00100 -0.00081 0.00119 -0.00062 -0.00012 -0.00015 -0.00007 -0.00013 -0.00009 -0.00003 -0.00008 -0.00005 -0.00007 -0.00013 -0.00009 0.00021 0.00019 0.00026 0.00016 0.00014 0.00021 0.00022 0.00020 0.00027 -0.00089 0.00085 -0.00085 0.00088 0.00011 0.00006 0.00008 0.00002 -0.00002 -0.00004 0.00003 0.00002 -0.00003 -0.00006 -0.00010 -0.00001 -0.00004 -0.00008 0.00043 -0.00009 0.00010 -0.00010 0.00016 -0.00009 -0.00004 0.00008 0.00020 0.00009 -0.00009 0.00001 0.00007 0.00006 0.00005 0.00007 0.00002 0.00002 0.00005 0.00006 0.00045 -0.00006 0.00016 0.00003 0.00015 -0.00001 0.00001 -0.00001 0.00005 0.00013 -0.00009 -0.00004 0.00011 0.00019 -0.00030 -0.00010 -0.00005 0.00008 0.00004 0.00003 0.00004 -0.00015 0.00002 -0.00009 0.00003 -0.00007 0.00004 0.00006 0.00000 0.00004 -0.00012 0.00002 0.00009 -0.00003 0.00012 0.00032 -0.00044 0.00035 0.00005 -0.00040 0.00020 0.00000 -0.00020 0.00011 -0.00024 0.00013 -0.00012 0.00049 -0.00037 -0.00016 0.00014 -0.00016 0.00006 0.00007 0.00006 -0.00009 0.00010 0.00006 -0.00190 -0.00197 -0.00186 -0.00268 -0.00274 -0.00263 0.00167 -0.00120 0.00242 -0.00045 0.00053 0.00315 0.00035 0.00297 0.00099 0.00047 0.00118 0.00065 0.00002 0.00005 -0.00019 -0.00032 -0.00028 -0.00010 -0.00023 -0.00019 -0.00023 -0.00037 -0.00033 0.00025 0.00020 0.00028 0.00023 0.00018 0.00026 0.00027 0.00021 0.00030 -0.00020 0.00030 -0.00023 0.00027 0.00001 -0.00003 0.00004 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00017 0.00023 0.00030 0.00013 0.00019 0.00026 -0.00017 0.00061 0.00039 0.00019 0.00003 -0.00012 0.00005 -0.00007 0.00007 0.00013 -0.00005 0.00007 0.00011 0.00007 0.00007 0.00011 0.00002 0.00002 0.00007 0.00010 0.00038 -0.00010 0.00006 0.00008 0.00019 -0.00002 0.00001 -0.00003 0.00021 0.00019 -0.00002 -0.00017 0.00028 0.00043 -0.00072 -0.00005 -0.00001 0.00012 0.00004 -0.00001 0.00001 -0.00015 -0.00006 -0.00016 -0.00003 -0.00004 0.00013 0.00016 -0.00005 -0.00004 -0.00019 0.00011 0.00019 -0.00001 0.00007 0.00027 -0.00035 0.00022 0.00004 -0.00025 0.00022 -0.00003 -0.00019 0.00028 -0.00042 0.00014 -0.00047 0.00027 0.00021 -0.00019 -0.00009 -0.00020 0.00017 0.00016 0.00017 0.00004 0.00003 0.00001 -0.00130 -0.00137 -0.00128 -0.00223 -0.00229 -0.00220 0.00127 -0.00068 0.00217 0.00022 0.00136 0.00314 0.00100 0.00278 0.00200 -0.00035 0.00238 0.00003 -0.00010 -0.00010 -0.00026 -0.00045 -0.00037 -0.00012 -0.00031 -0.00023 -0.00031 -0.00049 -0.00041 0.00046 0.00038 0.00054 0.00039 0.00032 0.00047 0.00049 0.00041 0.00057 -0.00109 0.00115 -0.00109 0.00115 0.00012 0.00003 0.00012 0.00003 -0.00009 -0.00006 0.00001 0.00003 0.00014 0.00017 0.00020 0.00012 0.00015 0.00018 2.73982 2.66808 2.38997 2.40865 2.79606 2.58889 1.95116 2.73690 2.61645 1.94218 2.56720 2.92144 2.92156 2.08691 2.08820 2.09127 2.08592 2.08592 2.08823 2.09115 2.82319 2.71026 2.61836 2.05198 2.82502 2.08658 2.08223 2.08659 1.90121 2.13008 2.10283 2.05027 2.24581 1.98186 2.05551 1.82016 1.92307 1.92407 1.84562 1.95424 1.90702 1.90653 1.92455 1.93792 1.93370 1.88321 1.89180 1.89115 1.93352 1.92480 1.93782 1.89187 1.89080 1.88353 2.21211 2.06348 2.00759 2.10062 1.96779 2.21478 2.17591 2.10610 2.00117 1.83957 2.19845 2.24516 1.89605 2.02414 2.36299 1.93765 1.92354 1.93751 1.89179 1.88000 1.89179 -0.00016 0.00019 -3.14141 -2.06982 2.04773 -0.01101 1.06853 -1.09711 3.12733 -0.00163 3.13732 -3.14006 -0.00112 3.13929 0.00010 -0.00053 -3.13972 0.00272 -3.13903 -3.14071 0.00073 3.14155 0.00008 3.10836 -1.08844 1.01396 -1.02673 1.05966 -3.12112 1.08779 -3.10901 -1.00661 -1.02000 -3.11453 1.08177 3.11565 1.02112 -1.06576 1.00086 -1.09367 3.10263 3.13888 -0.00256 -0.00285 3.13888 0.00003 3.14142 -3.14143 -0.00004 -0.00013 3.14146 -3.14151 0.00008 -2.09464 0.00165 2.09784 1.04695 -3.13995 -1.04376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000055 0.009134 0.001667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.452569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 11 11 13 13 14 15 15 15 6 14 10 12 7 10 23 10 12 24 11 8 9 16 17 18 19 20 21 22 12 13 14 25 15 26 27 28 1.4499 1.4116 1.2645 1.2745 1.4796 1.37 1.0325 1.4483 1.3845 1.0277 1.3585 1.5459 1.546 1.1043 1.105 1.1066 1.1038 1.1038 1.105 1.1065 1.4938 1.4343 1.3855 1.0858 1.4948 1.1042 1.1019 1.1042 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 7 7 10 10 10 12 1 4 4 4 8 8 9 7 7 7 17 17 18 7 7 7 20 20 21 2 2 4 6 6 12 3 3 5 11 11 14 1 1 13 14 14 14 26 26 27 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 10 23 23 12 24 24 11 8 9 16 9 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 5 5 12 13 13 5 11 11 14 25 25 13 15 15 26 27 28 27 28 28 108.9191 122.0342 120.4843 117.4815 128.6596 113.5273 117.813 104.2905 110.1845 110.2343 105.7443 111.9698 109.2639 109.2445 110.2717 111.0435 110.7946 107.9025 108.3844 108.3459 110.7851 110.2852 111.0394 108.39 108.3243 107.919 126.7401 118.2133 115.0465 120.3442 112.7437 126.9121 124.6578 120.6722 114.6699 105.3839 125.9859 128.6301 108.6628 115.9597 135.3775 111.0303 110.2156 111.0226 108.3822 107.7073 108.3815 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 14 6 6 10 10 10 23 23 23 7 7 23 23 12 12 24 24 10 10 24 24 1 1 4 4 4 9 9 9 16 16 16 4 4 4 8 8 8 16 16 16 6 6 13 13 6 6 12 12 11 11 25 25 1 1 1 13 13 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 6 14 14 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 11 13 15 8 9 16 8 9 16 2 5 2 5 2 4 2 4 3 11 3 11 12 13 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 3 5 3 5 14 25 14 25 1 15 1 15 26 27 28 26 27 -0.0116 0.009 -179.9902 -118.5175 117.4045 -0.5578 61.3496 -62.7285 179.3092 -0.1661 179.7942 -180.0369 -0.0766 179.7901 -0.1739 -0.0877 -180.0516 0.0412 -179.8331 -180.0855 0.0402 180.0028 0.0102 178.1109 -62.337 58.1171 -58.8201 60.7319 -178.8139 62.3431 -178.1049 -57.6507 -58.4678 -178.4713 61.95 178.4914 58.488 -61.0908 57.317 -62.6864 177.7348 179.9074 -0.2128 -0.1011 179.7787 -0.005 179.9883 -179.9971 -0.0038 -0.0027 179.9963 -179.9958 0.0032 -120.0224 0.0844 120.1855 59.9787 -179.9145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.310490 0.000000 4.561358 4.122975 0.000000 6.505869 2.315285 2.711774 0.000000 4.252700 2.277349 2.294563 2.430389 0.000000 1.370908 4.939789 3.617009 5.237252 2.911908 0.000000 7.983830 2.866768 4.116445 1.496519 3.820146 6.693376 0.000000 8.688865 3.935128 4.646369 2.462786 4.704340 7.453126 1.531044 0.000000 8.689079 3.935308 4.646526 2.462754 4.704560 7.453231 1.531043 2.534834 0.000000 5.709975 1.220295 2.925713 1.377986 1.458358 4.362569 2.494944 3.522588 3.522770 0.000000 2.200280 4.719984 2.373805 4.425464 2.456050 1.342837 5.921034 6.596674 6.596907 3.858240 0.000000 3.651601 3.599954 1.220386 2.945154 1.400932 2.531160 4.441618 5.140527 5.140728 2.557382 1.491993 0.000000 2.266328 6.092532 2.945430 5.464428 3.815303 2.284899 6.945083 7.492527 7.492931 5.135172 1.448524 2.593765 0.000000 1.418462 6.905124 4.247495 6.617906 4.672217 2.259378 8.113392 8.707110 8.707482 6.092960 2.237219 3.675251 1.370973 0.000000 2.425871 8.362499 5.579535 8.045489 6.135144 3.600493 9.537444 10.087653 10.088094 7.554997 3.697475 5.113248 2.634133 1.463123 0.000000 8.254338 2.396852 4.842363 2.135181 4.001795 6.909707 1.126646 2.183825 2.183831 2.547165 6.331717 4.917290 7.500104 8.565579 10.018534 0.000000 9.756686 4.646465 5.714575 3.426534 5.702010 8.502048 2.177645 1.096160 2.804640 4.427064 7.672986 6.208980 8.580793 9.796682 11.180407 2.527376 0.000000 8.673862 4.657339 4.371706 2.753219 4.960612 7.526774 2.196932 1.096059 2.809274 3.994939 6.523297 5.096229 7.231618 8.513767 9.831720 3.117383 1.765445 0.000000 8.424033 3.788461 4.717258 2.718855 4.554350 7.195807 2.185128 1.097575 3.495230 3.468684 6.434125 5.060584 7.374344 8.516631 9.892166 2.527377 1.767360 1.766122 0.000000 8.424329 3.788809 4.717417 2.718764 4.554688 7.195921 2.185150 3.495247 1.097582 3.468983 6.434443 5.060848 7.374940 8.517182 9.892830 2.527465 3.813867 3.819116 4.344275 0.000000 9.756861 4.646560 5.714719 3.426499 5.702166 8.502116 2.177633 2.804682 1.096153 4.427175 7.673180 6.209142 8.581160 9.797018 11.180816 2.527327 2.629192 3.171255 3.813848 1.767369 0.000000 8.674159 4.657542 4.371943 2.753235 4.960894 7.526955 2.196937 2.809241 1.096063 3.995160 6.523613 5.096509 7.232123 8.514235 9.832263 3.117393 3.171127 2.639455 3.819115 1.766090 1.765458 0.000000 6.265258 3.227374 1.987624 1.029832 2.633059 5.107604 2.178599 2.788092 2.788130 2.108995 4.087019 2.613930 4.907566 6.162172 7.536604 3.058123 3.810112 2.659589 3.107006 3.106980 3.810155 2.659681 0.000000 3.915992 2.408402 3.211607 3.318502 1.035734 2.549866 4.587021 5.507489 5.507715 2.094708 2.614133 2.117928 4.062019 4.638512 6.069247 4.558158 6.456519 5.871357 5.261078 5.261449 6.456675 5.871643 3.647444 0.000000 3.321335 6.515968 2.805495 5.501558 4.286018 3.309024 6.921928 7.355591 7.356097 5.441200 2.244730 2.916070 1.075395 2.221325 3.132845 7.615951 8.430578 6.944707 7.319461 7.320212 8.431050 6.945330 4.777152 4.742119 0.000000 3.177900 8.866075 5.873715 8.408259 6.627704 4.257113 9.882496 10.492886 10.276507 8.009595 4.207211 5.535092 3.030563 2.132304 1.104201 10.418586 11.574414 10.181555 10.403391 10.026274 11.371269 9.949167 7.837472 6.636255 3.302211 0.000000 2.486644 8.759620 6.387848 8.706187 6.618127 3.836073 10.202432 10.806532 10.806956 8.070509 4.282610 5.763191 3.483531 2.140371 1.104277 10.589186 11.896205 10.632284 10.559534 10.560178 11.896593 10.632806 8.293046 6.384789 4.141924 1.775941 0.000000 3.178060 8.865834 5.873692 8.408127 6.627542 4.257234 9.882302 10.275845 10.493154 8.009401 4.207203 5.535023 3.030459 2.132304 1.104174 10.418358 11.370608 9.948433 10.025377 10.403887 11.574630 10.181959 7.837375 6.636070 3.302011 1.776714 1.775947 0.000000 1.7724298 0.2232941 0.2075370 -14.01598 -10.03892 -10.03111 -9.99381 -9.96894 -9.94135 -9.93401 -9.92672 -9.88424 -9.88423 -1.09475 -1.00982 -0.98123 -0.85664 -0.83994 -0.81831 -0.77017 -0.70868 -0.67841 -0.63903 -0.62383 -0.57648 -0.56465 -0.54942 -0.53047 -0.49282 -0.47272 -0.45338 -0.45112 -0.42656 -0.41852 -0.39907 -0.39355 -0.39351 -0.39063 -0.38250 -0.37587 -0.36744 -0.35854 -0.35520 -0.34332 -0.33018 -0.30759 -0.29999 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31.47324 31.48222 41.45956 41.52498 41.55358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13261 0.85892 0.98218 0.90188 1.02760 1.22428 1.11129 0.23321 0.43985 0.26898 1.13242 0.85928 0.96878 0.83086 1.26395 1.06922 1.08692 0.40928 0.39014 0.24209 1.13241 0.85929 0.96734 0.84653 1.27731 1.03496 1.10936 0.40013 0.37784 0.23755 1.15917 0.83119 0.82499 0.70664 0.95794 1.17475 0.97793 0.14047 0.48807 0.12458 1.15923 0.83105 0.82917 0.75175 0.95940 1.15000 0.99006 0.15476 0.47855 0.15976 1.16011 0.82984 0.92325 0.79647 0.74213 0.91410 1.14070 0.00074 0.27517 0.25374 1.17439 0.81421 0.73468 0.54341 0.73811 0.88447 0.95336 0.02677 0.01768 0.14363 1.17423 0.81431 0.72816 0.67446 0.92155 0.89070 0.90985 0.21052 0.16593 0.19154 1.17423 0.81431 0.72816 0.67446 0.92246 0.88585 0.91378 0.21233 0.15706 0.19860 1.17444 0.81440 0.79199 0.12351 0.83480 0.79269 0.88718 0.08682 0.15521 0.09128 1.17436 0.81391 0.77465 0.39559 0.91994 0.81890 0.86054 -0.02570 0.24294 0.01933 1.17446 0.81399 0.79259 0.20050 0.90925 0.75402 0.85901 0.08181 0.14796 0.05102 1.17427 0.81414 0.74832 0.53416 0.88570 0.81618 0.96203 0.03378 0.23962 0.22474 1.17450 0.81398 0.78619 0.29660 0.97345 0.81767 0.72858 -0.10353 0.20719 -0.03943 1.17411 0.81438 0.72291 0.71715 0.87501 0.94265 0.95224 0.14537 0.21191 0.23477 0.50254 0.24995 0.51311 0.26971 0.51376 0.27910 0.51235 0.24892 0.51234 0.24893 0.51312 0.26970 0.51376 0.27910 0.47419 0.16888 0.47583 0.15458 0.50856 0.19130 0.50434 0.24392 0.50311 0.23522 0.50435 0.24391 -2.5967 -0.1215 -4.1802 4.9226 -63.7105 -88.4072 -99.5530 0.4032 0.6500 0.6962 20.1798 -4.5170 -15.6628 0.4032 0.6500 0.6962 -102.5539 69.1084 -95.5078 -11.7377 14.9452 -83.2259 -29.9230 24.9325 -20.2378 -0.0616 -4993.5766 -297.8539 -739.1649 54.3734 81.7286 45.3441 8.1774 -50.5987 16.2139 -1032.1215 -1186.4501 -163.5457 15.4569 4.3098 18.7048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219427 0.000000 4.618153 4.260151 0.000000 6.423657 2.355558 2.740985 0.000000 4.179812 2.329878 2.355471 2.377989 0.000000 1.449943 4.772652 3.627249 5.065352 2.759313 0.000000 7.888321 2.921229 4.091904 1.479593 3.774724 6.510214 0.000000 8.619718 4.004811 4.617885 2.481439 4.677478 7.298609 1.545923 0.000000 8.624857 3.988810 4.635240 2.482224 4.675781 7.300284 1.545963 2.562833 0.000000 5.619419 1.264511 3.015208 1.370046 1.448341 4.186117 2.493327 3.545338 3.537921 0.000000 2.218194 4.730612 2.407919 4.373888 2.423785 1.358531 5.853466 6.544667 6.553479 3.830979 0.000000 3.655814 3.646103 1.274505 2.897688 1.384531 2.475350 4.375094 5.088710 5.097033 2.553424 1.493769 0.000000 2.272425 6.120557 3.005755 5.469255 3.792959 2.325795 6.927375 7.493638 7.509417 5.139301 1.434262 2.619528 0.000000 1.411560 6.878761 4.318552 6.597031 4.628335 2.328527 8.074576 8.693382 8.705888 6.059213 2.243034 3.699541 1.385542 0.000000 2.464613 8.363836 5.670703 8.061667 6.122959 3.715644 9.535118 10.110602 10.125394 7.553719 3.731987 5.166343 2.665057 1.494831 0.000000 8.123425 2.413843 4.813238 2.072539 3.944292 6.693623 1.104312 2.176200 2.175985 2.507909 6.246072 4.836376 7.451907 8.489048 9.976213 0.000000 9.691561 4.708428 5.686191 3.439558 5.681108 8.349893 2.189656 1.104991 2.806582 4.447473 7.626734 6.161597 8.587551 9.788594 11.209915 2.533056 0.000000 8.601944 4.728886 4.298291 2.772109 4.913369 7.371864 2.200678 1.106595 2.834259 4.013195 6.449614 5.020150 7.218307 8.495070 9.850729 3.103329 1.788105 0.000000 8.353511 3.846610 4.711010 2.733834 4.534683 7.043883 2.195424 1.103810 3.522736 3.488093 6.390033 5.020686 7.377301 8.500410 9.910756 2.510017 1.791304 1.792170 0.000000 8.366315 3.817955 4.744629 2.737393 4.534493 7.050276 2.195335 3.522592 1.103806 3.476822 6.409507 5.039067 7.409253 8.526609 9.941051 2.507501 3.812919 3.849958 4.366565 0.000000 9.696942 4.697506 5.699377 3.440332 5.680822 8.352366 2.189876 2.804186 1.105008 4.443088 7.634580 6.168586 8.601033 9.799823 11.223234 2.535277 2.594461 3.173603 3.812756 1.791377 0.000000 8.602152 4.711888 4.313338 2.769888 4.907288 7.368581 2.200615 2.837038 1.106535 4.002852 6.453980 5.024248 7.230436 8.503298 9.861419 3.103007 3.181894 2.659726 3.850731 1.791873 1.788256 0.000000 6.121914 3.239960 1.914545 1.032481 2.491358 4.876283 2.192070 2.845047 2.855654 2.061203 3.949112 2.467844 4.847340 6.083356 7.499001 3.019366 3.869891 2.721333 3.148082 3.168198 3.876756 2.729401 0.000000 3.758199 2.462402 3.245472 3.273268 1.027690 2.314631 4.566417 5.501651 5.495848 2.083787 2.527623 2.073850 3.961311 4.503857 5.965617 4.537826 6.462622 5.838012 5.260065 5.251970 6.459369 5.827870 3.506447 0.000000 3.332038 6.628254 2.898151 5.592827 4.322515 3.360101 6.985124 7.433488 7.455267 5.526231 2.250837 2.986158 1.085820 2.230955 3.133858 7.648028 8.514079 7.004061 7.398414 7.440709 8.532190 7.023451 4.812577 4.699061 0.000000 3.205743 8.870739 5.947629 8.426119 6.607735 4.354999 9.881606 10.517803 10.315556 8.008474 4.222967 5.575094 3.047003 2.153694 1.104186 10.378665 11.604570 10.200559 10.424265 10.078911 11.418831 9.978893 7.804147 6.525961 3.286233 0.000000 2.504543 8.701388 6.460245 8.675111 6.571449 3.932909 10.154617 10.786626 10.798227 8.019660 4.301974 5.790370 3.495507 2.141715 1.101862 10.498866 11.881865 10.613173 10.534000 10.558538 11.892763 10.620224 8.209673 6.247298 4.133275 1.789045 0.000000 3.206668 8.867229 5.947109 8.424355 6.606261 4.355434 9.878454 10.296487 10.532966 8.006101 4.222650 5.574516 3.046061 2.153600 1.104188 10.372496 11.400462 9.967160 10.041045 10.455279 11.616646 10.215476 7.803703 6.524188 3.284484 1.783290 1.789040 0.000000 1.7209500 0.2256599 0.2089988 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 5878 LenP2D= 19315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.377598546688 -738.727226167164 0.650372379524 -739.390072501056 -0.662846333893 -739.662846166838 -0.272773665782 -739.698367102032 -0.035520935194 -739.754196496365 -0.055829394333 -739.754780388962 -0.000583892597 -739.755420458683 -0.000640069721 -739.755484789175 -0.000064330492 -739.755487421084 -0.000002631909 -739.755519506373 -0.000032085289 -739.755519140019 0.000000366354 -739.755519711380 -0.000000571361 -739.755519740758 -0.000000029378 -739.755519749127 -0.000000008370 -739.755519750820 -0.000000001692 -739.755519750892 -0.000000000073 -739.755519750877 0.000000000015 -739.755519750886 -0.000000000009 -739.755519751 19 7.369433108348e+02 -3.652153690158e+03 1.213642627742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02162030e+00 -4.78012267e-02 -1.64463460e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022853437 -0.000155133 -0.011740408 0.029991026 0.001788331 0.057870083 0.020687893 -0.002873713 -0.069881318 0.006387411 0.000078459 0.004554280 -0.006427944 -0.000097917 -0.004591164 0.046885712 0.000715342 0.035330891 -0.006610019 0.000350821 0.007680532 0.003403528 0.006637054 0.002100414 0.003254968 -0.006499093 0.002576021 -0.029523293 -0.001472965 -0.048735611 -0.012142229 -0.000569770 -0.019476752 -0.013683457 0.002911199 0.073469952 0.010159760 0.000129390 0.006776902 -0.003797766 0.000136602 0.002219029 -0.021404988 -0.000090781 -0.009051605 -0.008228826 -0.000334296 -0.012391537 0.006390752 -0.000921236 0.000170447 -0.002961237 -0.002320338 -0.006424166 -0.002085754 0.002968723 0.003121692 -0.002144875 -0.002676282 0.003328725 0.006430337 0.000770066 0.000095498 -0.002911634 0.001877755 -0.006544074 -0.004472005 0.000292914 0.006067281 0.002422534 -0.000307744 -0.007748479 -0.000206197 -0.000275980 -0.007586031 0.000055165 -0.000287351 -0.001010664 0.003324490 0.000000726 0.000860102 0.000060083 0.000225216 -0.001040043 0.073469952 0.017168152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -739.770996477014 -739.771053956211 -0.000057479198 -739.771050822834 0.000003133377 -739.771054616522 -0.000003793687 -739.771054645427 -0.000000028905 -739.771054664096 -0.000000018670 -739.771054667267 -0.000000003171 -739.771054667300 -0.000000000033 -739.771054667372 -0.000000000072 -739.771054667363 0.000000000009 -739.771054667 10 7.364162214668e+02 -3.644356595476e+03 1.210032349571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.872014 -18.773563 -18.735474 -14.078080 -14.055555 -14.019520 -10.043862 -10.034352 -10.002703 -9.975434 -9.941089 -9.939440 -9.932953 -9.888080 -9.887903 -1.065484 -0.988068 -0.959025 -0.867201 -0.846936 -0.822940 -0.761970 -0.709582 -0.681496 -0.644800 -0.621046 -0.572638 -0.563269 -0.555074 -0.531279 -0.498167 -0.474113 -0.450802 -0.443870 -0.426371 -0.417650 -0.401886 -0.393103 -0.392340 -0.390933 -0.377867 -0.377338 -0.358550 -0.357061 -0.348775 -0.341926 -0.333888 -0.308075 -0.299596 -0.287620 -0.286406 -0.258229 -0.249240 -0.245884 -0.219796 -0.214837 -0.110526 -0.058204 -0.007256 -0.000687 0.042713 0.067734 0.077824 0.083294 0.088279 0.102281 0.109108 0.112285 0.118706 0.124689 0.129665 0.146980 0.155014 0.161742 0.162028 0.174701 0.177774 0.187435 0.188938 0.195339 0.212275 0.214409 0.222865 0.223239 0.233131 0.234702 0.242337 0.246760 0.265996 0.274562 0.282343 0.282783 0.286508 0.303528 0.322653 0.327725 0.333177 0.338748 0.343893 0.347434 0.358273 0.367552 0.382483 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2.548853 2.873606 2.720300 2.551049 2.792849 2.770209 2.534465 2.604315 3.153476 2.962852 3.981549 3.666125 3.595239 5.124637 5.179747 5.154709 57.413838 57.396347 57.412324 57.414616 57.397252 57.387439 57.397386 57.373972 57.388078 80.072489 80.068158 80.074396 105.843625 105.845370 105.845170 7.364162214668D+02 PT1230.700S Thu Nov 9 15:58:07 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 28 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.180788 -0.252959 -0.242727 -0.385719 -0.463732 -0.036246 -0.030711 -0.681251 -0.681244 0.247680 0.005519 0.215389 -0.432931 0.344805 -0.790506 0.247513 0.217178 0.207139 0.238729 0.238730 0.217180 0.207136 0.356930 0.369595 0.300136 0.251733 0.261678 0.251741 0.00000 -14.01952 -10.04386 -10.03435 -10.00270 -9.97543 -9.94109 -9.93944 -9.93295 -9.88808 -9.88790 -1.06548 -0.98807 -0.95903 -0.86720 -0.84694 -0.82294 -0.76197 -0.70958 -0.68150 -0.64480 -0.62105 -0.57264 -0.56327 -0.55507 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1.20641 1.22302 1.24674 1.25931 1.30220 1.37883 1.40629 1.43989 1.64360 1.66701 1.70081 22.27414 22.38715 22.43188 22.50941 22.56824 22.59620 22.62084 22.63894 22.69192 31.44461 31.47481 31.48177 41.45516 41.51982 41.55086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.87201 -18.77356 -18.73547 -14.07808 -14.05555 -14.01952 -10.04386 -10.03435 -10.00270 -9.97543 -9.94109 -9.93944 -9.93295 -9.88808 -9.88790 -1.06548 -0.98807 -0.95903 -0.86720 -0.84694 -0.82294 -0.76197 -0.70958 -0.68150 -0.64480 -0.62105 -0.57264 -0.56327 -0.55507 -0.53128 -0.49817 -0.47411 -0.45080 -0.44387 -0.42637 -0.41765 -0.40189 -0.39310 -0.39234 -0.39093 -0.37787 -0.37734 -0.35855 -0.35706 -0.34878 -0.34193 -0.33389 -0.30808 -0.29960 -0.28762 -0.28641 -0.25823 -0.24924 -0.24588 -0.21980 -0.21484 -0.11053 -0.05820 -0.00726 -0.00069 0.04271 0.06773 0.07782 0.08329 0.08828 0.10228 0.10911 0.11228 0.11871 0.12469 0.12966 0.14698 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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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|28 H 1S|2S 1.13266 0.85890 0.98300 0.91386 1.00453 1.22020 1.11059 0.25983 0.44666 0.27408 1.13251 0.85921 0.97260 0.85162 1.25806 1.07009 1.05424 0.42569 0.40290 0.25348 1.13251 0.85920 0.97125 0.87206 1.27323 1.03564 1.06860 0.41615 0.39336 0.25653 1.15915 0.83118 0.82590 0.70429 0.97022 1.16299 0.98472 0.13443 0.48177 0.12641 1.15919 0.83108 0.82988 0.73880 0.97439 1.14398 0.99706 0.15868 0.46624 0.14168 1.16032 0.82963 0.93483 0.85033 0.70160 0.92480 1.10263 0.03564 0.29353 0.23771 1.17437 0.81421 0.73524 0.53861 0.74070 0.88012 0.96228 0.02416 0.02316 0.14152 1.17426 0.81434 0.72694 0.68432 0.91562 0.88419 0.90508 0.20636 0.16431 0.19142 1.17426 0.81434 0.72703 0.68379 0.91607 0.87877 0.90994 0.20664 0.15548 0.19964 1.17448 0.81442 0.79235 0.12665 0.82570 0.78798 0.88106 0.10642 0.16309 0.07894 1.17438 0.81390 0.77752 0.39058 0.92079 0.80651 0.86473 -0.02797 0.24010 -0.02193 1.17450 0.81401 0.79059 0.22924 0.90244 0.74713 0.84929 0.08403 0.16002 0.04888 1.17428 0.81415 0.74792 0.53742 0.87611 0.82124 0.95998 0.02612 0.24211 0.21861 1.17455 0.81400 0.78671 0.31804 0.96203 0.79828 0.73441 -0.10535 0.20443 -0.03311 1.17414 0.81438 0.72413 0.72293 0.85828 0.94336 0.95248 0.14262 0.21005 0.22897 0.51190 0.23911 0.50960 0.27628 0.50959 0.28554 0.50988 0.25595 0.50990 0.25569 0.50960 0.27656 0.50960 0.28564 0.47182 0.16864 0.47758 0.13982 0.50429 0.20270 0.50397 0.24322 0.50408 0.23522 0.50397 0.24326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.204325 -0.280409 -0.278532 -0.381063 -0.440969 -0.071026 -0.034383 -0.666829 -0.665952 0.248908 0.061394 0.199877 -0.417944 0.346002 -0.771334 0.248990 0.214125 0.204867 0.234166 0.234414 0.213832 0.204753 0.359539 0.382603 0.293012 0.252808 0.260708 0.252767 0.00000 -1.19842550e+00 -3.29612518e-02 -1.64551196e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0461 -0.0838 -4.1825 5.1748 -62.2096 -88.7577 -101.5075 0.4616 0.5690 0.7004 21.9486 -4.5995 -17.3492 0.4616 0.5690 0.7004 -115.5205 70.1845 -95.5836 -13.4163 15.5345 -82.5626 -35.4258 25.7946 -19.1000 -0.1019 -4897.3468 -302.3841 -765.6310 56.9758 72.2956 47.0218 9.4367 -65.6663 18.6193 -1027.0990 -1179.1624 -167.1216 16.6804 3.0543 19.8193 0 -739.7710547 3.798E-9 9.154E-5 16.3182686,-3.4195803,-12.8986884,0.3431974,0.4230423,0.5207411 C01 [X(C9H13N3O3)] -1.1984255 -0.0329613 -1.645512 @ 0.000167074 0.000014939 0.000139437 0.000155942 0.000004227 0.000331763 0.000035743 -0.000141732 -0.000173575 -0.000021333 -0.000015055 0.000091836 0.000196038 -0.000078280 -0.000047544 0.000031775 -0.000021671 0.000026635 -0.000049868 -0.000003068 -0.000050903 -0.000001754 0.000058971 0.000019228 0.000027113 -0.000075848 0.000030833 -0.000153251 0.000004240 -0.000333270 -0.000179574 -0.000042580 0.000051028 0.000042785 0.000259129 0.000109950 0.000025395 -0.000008758 0.000116659 -0.000130188 -0.000004236 -0.000232946 -0.000156008 0.000001600 -0.000059266 0.000023586 -0.000000215 0.000029977 0.000018000 -0.000013695 -0.000003775 -0.000004780 -0.000023536 -0.000033365 -0.000008246 -0.000005624 0.000008897 -0.000006719 0.000007607 0.000015194 0.000019987 0.000008328 -0.000001393 -0.000005890 0.000024438 -0.000030401 -0.000028017 0.000067717 -0.000019668 -0.000116620 -0.000012004 0.000008700 0.000041102 -0.000001654 -0.000016693 0.000029994 -0.000002769 0.000008049 0.000015442 0.000002093 0.000011357 0.000032271 -0.000002565 0.000003256 198.11459999999994 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208793 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11459999999994 0 1 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11261.inp" -scrdir="/scratch/" chk=000208793-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000331 0.000091 0.051081 0.015897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.937679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.1369788254 176 412 176 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.219427 0.000000 4.618153 4.260151 0.000000 6.423656 2.355558 2.740985 0.000000 4.179811 2.329878 2.355471 2.377989 0.000000 1.449943 4.772652 3.627250 5.065352 2.759313 0.000000 7.888320 2.921229 4.091904 1.479593 3.774724 6.510215 0.000000 8.619717 4.004811 4.617886 2.481438 4.677478 7.298609 1.545922 0.000000 8.624856 3.988809 4.635240 2.482223 4.675780 7.300284 1.545963 2.562833 0.000000 5.619418 1.264511 3.015208 1.370046 1.448340 4.186116 2.493327 3.545338 3.537921 0.000000 2.218194 4.730612 2.407920 4.373887 2.423784 1.358531 5.853466 6.544667 6.553479 3.830978 0.000000 3.655813 3.646103 1.274505 2.897687 1.384531 2.475351 4.375094 5.088709 5.097032 2.553423 1.493769 0.000000 2.272425 6.120557 3.005755 5.469255 3.792959 2.325796 6.927375 7.493638 7.509417 5.139300 1.434263 2.619528 0.000000 1.411560 6.878761 4.318552 6.597031 4.628336 2.328527 8.074576 8.693382 8.705888 6.059213 2.243034 3.699541 1.385542 0.000000 2.464613 8.363836 5.670703 8.061667 6.122959 3.715643 9.535118 10.110602 10.125394 7.553718 3.731987 5.166343 2.665057 1.494830 0.000000 8.123425 2.413843 4.813238 2.072539 3.944292 6.693623 1.104312 2.176200 2.175984 2.507910 6.246072 4.836376 7.451907 8.489048 9.976213 0.000000 9.691560 4.708427 5.686191 3.439557 5.681107 8.349893 2.189655 1.104991 2.806582 4.447473 7.626734 6.161596 8.587550 9.788594 11.209915 2.533055 0.000000 8.601944 4.728885 4.298292 2.772109 4.913369 7.371864 2.200678 1.106595 2.834259 4.013195 6.449614 5.020150 7.218307 8.495070 9.850730 3.103328 1.788104 0.000000 8.353510 3.846611 4.711011 2.733835 4.534683 7.043883 2.195424 1.103811 3.522736 3.488094 6.390032 5.020686 7.377301 8.500410 9.910756 2.510017 1.791304 1.792170 0.000000 8.366314 3.817955 4.744630 2.737393 4.534493 7.050276 2.195336 3.522592 1.103806 3.476822 6.409507 5.039067 7.409253 8.526609 9.941051 2.507501 3.812919 3.849958 4.366566 0.000000 9.696942 4.697506 5.699378 3.440333 5.680822 8.352366 2.189877 2.804186 1.105008 4.443089 7.634580 6.168587 8.601034 9.799824 11.223234 2.535277 2.594461 3.173603 3.812757 1.791377 0.000000 8.602152 4.711888 4.313338 2.769888 4.907288 7.368581 2.200615 2.837038 1.106535 4.002852 6.453980 5.024248 7.230435 8.503298 9.861419 3.103007 3.181894 2.659726 3.850731 1.791874 1.788256 0.000000 6.121913 3.239959 1.914545 1.032481 2.491358 4.876282 2.192070 2.845047 2.855654 2.061203 3.949111 2.467844 4.847340 6.083356 7.499001 3.019366 3.869891 2.721334 3.148082 3.168198 3.876757 2.729401 0.000000 3.758198 2.462402 3.245472 3.273268 1.027689 2.314632 4.566417 5.501651 5.495847 2.083787 2.527622 2.073850 3.961311 4.503857 5.965617 4.537826 6.462621 5.838012 5.260065 5.251970 6.459369 5.827870 3.506446 0.000000 3.332038 6.628255 2.898151 5.592828 4.322516 3.360102 6.985124 7.433488 7.455267 5.526231 2.250838 2.986158 1.085820 2.230955 3.133858 7.648029 8.514078 7.004061 7.398414 7.440709 8.532191 7.023452 4.812577 4.699061 0.000000 3.205743 8.870740 5.947629 8.426119 6.607736 4.354999 9.881606 10.517804 10.315556 8.008474 4.222968 5.575095 3.047003 2.153694 1.104186 10.378666 11.604570 10.200560 10.424265 10.078912 11.418831 9.978893 7.804148 6.525962 3.286233 0.000000 2.504544 8.701388 6.460245 8.675111 6.571449 3.932908 10.154617 10.786625 10.798227 8.019659 4.301974 5.790370 3.495507 2.141714 1.101861 10.498866 11.881865 10.613173 10.534000 10.558538 11.892763 10.620223 8.209672 6.247297 4.133274 1.789046 0.000000 3.206668 8.867229 5.947108 8.424355 6.606260 4.355433 9.878453 10.296487 10.532966 8.006100 4.222650 5.574516 3.046060 2.153599 1.104188 10.372496 11.400461 9.967160 10.041044 10.455279 11.616646 10.215475 7.803702 6.524187 3.284483 1.783290 1.789040 0.000000 C9H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11459999999994 AuxInfo=1/0/N:8,9,15,13,7,14,11,12,10,4,5,6,3,2,1/E:(1,2)/CRV:4.3,6.3,7.3,8.3,9.3,12.2,13.1,14.1/rA:28OO1O1NNN2CCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;s4;s7;s7;s2s4s5;s6;s3s5s11;s11;s1s13;s14;s7;s8;s8;s8;s9;s9;s9;s4;s5;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7209501 0.2256600 0.2089988 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= 6786 NPrTT= 34807 LenC2= 5878 LenP2D= 19315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.47D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 170 170 170 170 170 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -739.391408334611 -738.609222093393 0.782186241218 -739.243911995876 -0.634689902483 -739.543487661902 -0.299575666026 -739.699442029690 -0.155954367788 -739.764879461012 -0.065437431322 -739.768905493331 -0.004026032319 -739.770637045965 -0.001731552634 -739.770967886289 -0.000330840324 -739.771027201194 -0.000059314905 -739.771039756318 -0.000012555124 -739.771042438769 -0.000002682451 -739.771052939707 -0.000010500939 -739.771052891262 0.000000048445 -739.771053066597 -0.000000175335 -739.771053116879 -0.000000050281 -739.771053127886 -0.000000011007 -739.771053129139 -0.000000001253 -739.771053129315 -0.000000000176 -739.771053129323 -0.000000000008 -739.771053129327 -0.000000000004 -739.771053129 21 7.364162123749e+02 -3.644356597688e+03 1.210032353358e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094580. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.72D-15 1.15D-09 XBig12= 2.88D+02 8.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.72D-15 1.15D-09 XBig12= 2.11D+02 3.29D+00. 84 vectors produced by pass 2 Test12= 7.72D-15 1.15D-09 XBig12= 1.04D+00 1.24D-01. 84 vectors produced by pass 3 Test12= 7.72D-15 1.15D-09 XBig12= 2.84D-04 1.77D-03. 58 vectors produced by pass 4 Test12= 7.72D-15 1.15D-09 XBig12= 5.77D-08 3.44D-05. 9 vectors produced by pass 5 Test12= 7.72D-15 1.15D-09 XBig12= 5.04D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 7.72D-15 1.15D-09 XBig12= 8.35D-16 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.403 3.275 125.472 0.038 -0.137 78.121 281.148 -0.125 304.579 0.015 -0.861 114.335 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.700S Thu Nov 9 16:02:50 2017 -18.87201 -18.77356 -18.73547 -14.07808 -14.05555 -14.01952 -10.04386 -10.03435 -10.00270 -9.97543 -9.94109 -9.93944 -9.93295 -9.88808 -9.88790 -1.06548 -0.98807 -0.95903 -0.86720 -0.84694 -0.82294 -0.76197 -0.70958 -0.68150 -0.64480 -0.62105 -0.57264 -0.56327 -0.55507 -0.53128 -0.49817 -0.47411 -0.45080 -0.44387 -0.42637 -0.41765 -0.40189 -0.39310 -0.39234 -0.39093 -0.37787 -0.37734 -0.35855 -0.35706 -0.34877 -0.34193 -0.33389 -0.30808 -0.29960 -0.28762 -0.28641 -0.25823 -0.24924 -0.24588 -0.21980 -0.21484 -0.11053 -0.05820 -0.00726 -0.00069 0.04271 0.06773 0.07782 0.08329 0.08828 0.10228 0.10911 0.11229 0.11871 0.12469 0.12966 0.14698 0.15501 0.16174 0.16203 0.17470 0.17778 0.18744 0.18894 0.19534 0.21227 0.21441 0.22286 0.22324 0.23313 0.23471 0.24234 0.24677 0.26599 0.27456 0.28234 0.28279 0.28651 0.30353 0.32266 0.32773 0.33318 0.33875 0.34389 0.34743 0.35827 0.36755 0.38249 0.39031 0.40183 0.42589 0.43020 0.43441 0.45540 0.47094 0.48600 0.49050 0.50328 0.51963 0.53909 0.55220 0.58701 0.59927 0.60206 0.62016 0.64013 0.64097 0.68115 0.70337 0.72053 0.74962 0.75921 0.78456 0.80587 0.81114 0.84366 0.85403 0.86553 0.88630 0.93108 0.95119 0.95678 0.96046 0.96779 0.99747 1.01229 1.03484 1.03678 1.05082 1.07598 1.08107 1.08619 1.10913 1.11762 1.14534 1.20641 1.22302 1.24674 1.25931 1.30221 1.37883 1.40629 1.43989 1.64360 1.66701 1.70081 22.27414 22.38715 22.43188 22.50941 22.56824 22.59620 22.62084 22.63894 22.69191 31.44461 31.47481 31.48177 41.45516 41.51982 41.55086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.204323 -0.280413 -0.278541 -0.381078 -0.440987 -0.071025 -0.034376 -0.666824 -0.665952 0.248922 0.061385 0.199905 -0.417940 0.345998 -0.771330 0.248988 0.214126 0.204867 0.234164 0.234413 0.213831 0.204752 0.359539 0.382603 0.293013 0.252808 0.260707 0.252767 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 O N N N C C C C C C C C C -0.204323 -0.280413 -0.278541 -0.021539 -0.058383 -0.071025 0.214612 -0.013667 -0.012957 0.248922 0.061385 0.199905 -0.124927 0.345998 -0.005048 0.00000 -1.20304733e+00 -1.64245844e+00 4.92278341e-03 1.94403256e+02 3.27471401e+00 1.25472448e+02 3.81198371e-02 -1.36939581e-01 7.81205436e+01 -87.3320 -20.9142 -7.1098 -0.0004 0.0007 0.0008 3.8830 4.0434 37.5454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -87.3238 -20.4316 37.4426 51.3150 69.0811 92.9858 137.3690 139.3857 179.5007 197.7595 223.8113 240.9087 259.7270 301.8058 342.5093 353.2628 408.5852 429.6055 450.0396 501.5176 593.2879 616.7570 617.7907 671.4533 689.4907 747.2967 781.4173 789.8708 814.8751 858.9653 869.1754 873.2425 892.3885 909.2868 920.5463 940.9307 983.7408 989.4210 1020.0229 1040.2505 1102.2162 1143.0470 1159.6318 1173.0537 1184.2729 1225.2348 1239.9877 1329.3017 1346.8600 1377.6152 1381.4253 1394.1973 1405.6029 1411.9129 1462.9534 1463.5810 1464.8868 1465.8978 1474.9841 1482.8129 1486.9477 1526.6704 1582.9260 1604.6137 1674.5104 2978.3603 2981.4524 2999.1710 3041.9504 3071.8431 3082.7188 3084.6915 3089.9791 3094.2954 3113.6598 3259.3451 3363.8527 3482.3218 1.0339 3.0700 4.4186 6.9424 4.3668 4.3688 4.6190 6.5129 4.6635 1.0302 1.7132 1.8709 4.4620 5.8751 3.0473 4.1422 4.8362 3.3768 2.9553 5.9485 10.4299 5.7092 4.1613 4.6762 3.2273 2.8317 1.7771 1.1942 4.5646 3.9099 1.3740 6.3065 3.2628 4.0901 1.2341 1.3920 5.7292 1.8155 2.8723 1.4714 1.8340 2.3698 2.3679 2.1736 2.6168 2.9652 2.5677 1.3632 1.2643 1.2126 5.4008 1.2199 1.2448 3.2131 1.0436 1.0454 1.0509 1.1594 1.0679 1.1017 2.9230 1.9142 7.2081 4.6509 6.0329 1.0358 1.0366 1.0372 1.0865 1.0996 1.0984 1.0974 1.1005 1.1000 1.0990 1.1003 1.0809 1.0780 0.0046 0.0008 0.0036 0.0108 0.0123 0.0223 0.0514 0.0746 0.0885 0.0237 0.0506 0.0640 0.1773 0.3153 0.2106 0.3046 0.4757 0.3672 0.3527 0.8815 2.1630 1.2795 0.9358 1.2421 0.9040 0.9317 0.6394 0.4390 1.7858 1.6997 0.6116 2.8334 1.5309 1.9924 0.6162 0.7261 3.2667 1.0471 1.7608 0.9381 1.3127 1.8243 1.8761 1.7622 2.1623 2.6227 2.3261 1.4192 1.3513 1.3559 6.0724 1.3970 1.4490 3.7739 1.3159 1.3193 1.3287 1.4678 1.3688 1.4272 3.8078 2.6286 10.6412 7.0556 9.9668 5.4135 5.4288 5.4969 5.9237 6.1133 6.1498 6.1521 6.1909 6.2055 6.2774 6.8871 7.2060 7.7018 0.0019 0.8152 1.3396 1.4709 1.1505 1.0464 5.3454 11.3413 5.2425 0.0052 7.4280 0.1115 19.3926 0.7029 12.1223 17.1906 5.2562 1.0130 0.3074 0.0083 0.1708 7.6921 1.6151 5.8684 7.5274 24.8152 160.6983 46.7858 12.2099 41.5369 28.3852 10.3879 1.7533 3.6213 5.6468 0.1913 4.1296 2.7819 43.6279 7.5819 0.3099 20.2698 18.2183 70.3039 19.5463 86.4049 233.0578 3.0690 9.8072 19.7347 5.9457 27.0887 9.6946 172.8823 19.9094 0.0297 5.7299 86.2443 44.9653 2.5746 207.3078 479.0935 47.9013 43.7259 413.4035 22.4059 27.0724 9.2825 1.4249 2.1723 7.2462 77.6185 21.3992 42.3489 3.7778 4.9781 149.6284 62.7504 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 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