Gaussian 09 GINC-KIMIK2071 CBGUSER 000296112 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000296112.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 000296112 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 1 1 1 2 3 3 4 4 5 5 5 6 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 2 6 8 9 6 10 7 13 9 26 27 7 9 11 12 13 16 14 18 15 19 20 17 21 17 22 23 24 25 28 1.3901 1.3955 1.4401 1.3672 1.3781 1.3452 1.3587 1.3363 1.3917 1.0135 1.0124 1.4527 1.4556 1.4052 1.4089 1.4511 1.4896 1.397 1.0928 1.3946 1.0925 1.0944 1.3976 1.0899 1.3996 1.0899 1.1003 1.1007 1.1038 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 2 2 6 1 6 7 9 9 26 1 1 3 4 4 6 1 1 11 2 2 5 3 3 13 8 8 14 8 8 15 4 4 10 11 11 17 12 12 17 10 10 10 23 23 24 14 14 15 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 8 8 9 10 13 26 27 27 3 7 7 6 9 9 11 12 12 5 7 7 13 16 16 14 18 18 15 19 19 10 20 20 17 21 21 17 22 22 23 24 25 24 25 25 15 28 28 110.3466 119.7863 129.8579 108.26 114.9214 115.3297 115.3125 116.3798 114.0588 131.1088 107.0621 121.8287 122.2577 132.9776 104.7643 119.8932 119.3806 120.7261 123.8381 109.5549 126.3973 122.51 117.8763 119.6134 119.0441 121.3072 119.6481 119.168 120.4447 120.3872 123.1477 117.2623 119.59 120.6938 119.3159 119.9903 120.5529 119.5058 119.9413 111.3913 111.2768 112.173 107.7418 107.0559 106.9439 119.8149 120.1375 120.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 6 8 2 2 8 8 2 2 6 6 1 1 10 10 6 6 13 13 7 7 26 26 27 27 1 1 3 3 4 4 6 6 1 1 12 12 1 1 11 11 3 3 16 16 3 3 3 13 13 13 8 8 18 18 8 8 19 19 11 11 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 6 6 6 6 8 8 8 8 9 9 6 6 10 10 7 7 13 13 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 9 9 3 7 3 7 11 12 11 12 5 7 1 7 13 16 6 9 10 20 2 7 2 7 4 9 4 9 2 5 2 5 14 18 14 18 15 19 15 19 4 20 4 20 23 24 25 23 24 25 17 21 17 21 17 22 17 22 15 28 15 28 14 28 14 28 -0.6768 178.3235 -179.8026 -0.0179 1.3277 -178.8876 168.2623 -11.588 -12.9588 167.1909 -173.9317 1.0992 179.6838 -0.0739 -0.4643 179.7174 -0.6129 179.6423 0.072 -179.9307 -159.9393 25.8808 -22.381 163.4391 -179.1552 0.6517 0.6539 -179.5393 178.6929 -6.4353 -1.0839 173.7879 179.9712 0.2576 -0.1806 -179.8942 179.8738 -0.0154 0.0249 -179.8643 0.5037 -179.4935 -179.6809 0.3218 119.7331 -120.0181 -0.2539 -60.0908 60.158 179.9223 0.2036 -179.8449 179.922 -0.1265 0.1108 -179.9873 -179.9999 -0.098 -0.0711 179.9487 179.9778 -0.0025 -0.0888 179.8914 -179.9903 -0.0101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 7750 NPrTT= 40293 LenC2= 7009 LenP2D= 23452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.02D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00782 0.00878 0.00994 0.01364 0.01477 0.01542 0.01670 0.01725 0.01748 0.01757 0.01802 0.01912 0.02006 0.02067 0.02080 0.02105 0.02107 0.02119 0.02122 0.02133 0.02290 0.02974 0.03753 0.07326 0.07421 0.14893 0.15850 0.15990 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16102 0.16245 0.20131 0.22005 0.22022 0.23433 0.23577 0.24785 0.25000 0.25001 0.25106 0.25196 0.27198 0.30233 0.31508 0.33281 0.33621 0.33655 0.33795 0.34312 0.34502 0.34563 0.34825 0.34847 0.35034 0.35655 0.36728 0.38731 0.41181 0.41655 0.41951 0.44553 0.44988 0.45287 0.45478 0.45948 0.45983 0.47079 0.48468 0.50153 0.51103 0.54029 0.55901 0.60126 RFO step: Lambda=-2.86592100D-07. 1 2 0.00048384 0.00000036 0.00000474 0.00000473 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 R29 R30 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 A48 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 D60 D61 D62 D63 D64 D65 D66 2.71289 2.61434 2.69720 2.56437 2.58261 2.58402 2.56802 2.57375 2.59590 1.92008 1.91972 2.71786 2.73366 2.68323 2.67987 2.71916 2.85547 2.66563 2.06439 2.66391 2.06322 2.06820 2.67226 2.07088 2.67316 2.07071 2.08975 2.08973 2.08020 2.06988 1.93073 2.06693 2.28552 1.85050 1.99863 1.99561 2.07714 2.10491 2.10113 2.27255 1.86663 2.14400 2.14322 2.29727 1.84269 2.10183 2.07881 2.10255 2.15602 1.93422 2.19295 2.13132 2.04905 2.10282 2.07976 2.08940 2.11402 2.08462 2.07707 2.12150 2.15359 2.03771 2.09189 2.11071 2.07814 2.09433 2.10708 2.08107 2.09504 1.94195 1.94186 1.91470 1.87118 1.89630 1.89642 2.08166 2.10075 2.10078 -0.00120 -3.14094 3.14134 0.00165 -0.00241 3.14108 3.13558 -0.00557 -0.00372 3.13831 -3.14122 0.00025 -3.13955 -0.00012 -0.00018 3.14115 -0.00024 3.14142 -0.00007 -3.14157 -3.14025 0.00148 -0.00137 3.14035 3.14022 -0.00142 0.00036 -3.14129 -3.14093 0.00054 0.00072 -3.14099 -3.14086 0.00103 0.00029 -3.14101 3.14090 -0.00024 -0.00026 -3.14139 0.00030 -3.14139 -3.14103 0.00047 2.09625 -2.10161 -0.00263 -1.04559 1.03974 3.13871 -0.00010 -3.14146 3.14119 -0.00017 0.00004 -3.14137 3.14117 -0.00024 -0.00011 3.14159 3.14125 -0.00024 0.00014 -3.14156 3.14155 -0.00015 0.00001 0.00007 0.00002 0.00006 -0.00009 0.00003 0.00013 0.00005 -0.00007 -0.00005 -0.00004 0.00003 -0.00007 0.00007 0.00005 0.00001 0.00007 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00002 0.00005 0.00008 0.00000 -0.00007 0.00001 -0.00004 0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00005 0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00004 0.00004 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00001 -0.00006 0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00002 -0.00009 0.00000 -0.00003 0.00010 0.00000 0.00010 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00012 0.00002 -0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00019 0.00016 -0.00014 0.00000 -0.00004 0.00002 -0.00009 -0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00008 -0.00008 0.00000 -0.00012 0.00012 0.00000 0.00001 -0.00009 0.00009 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00006 0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00007 0.00001 0.00005 0.00006 0.00001 0.00000 0.00000 0.00061 0.00037 -0.00014 -0.00085 0.00014 -0.00057 0.00053 0.00043 0.00023 0.00014 -0.00017 -0.00011 -0.00080 0.00001 0.00007 -0.00001 0.00007 -0.00017 0.00001 0.00000 0.00094 0.00087 -0.00041 -0.00049 0.00056 0.00075 -0.00009 0.00010 -0.00018 -0.00012 -0.00039 -0.00033 -0.00010 -0.00016 -0.00001 -0.00006 0.00010 0.00006 0.00001 -0.00003 -0.00008 -0.00007 0.00000 0.00000 0.00013 0.00012 0.00012 0.00006 0.00004 0.00005 0.00001 0.00001 0.00007 0.00007 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00034 0.00009 0.00019 0.00008 -0.00011 -0.00011 0.00023 -0.00006 -0.00014 -0.00009 -0.00010 0.00009 -0.00016 0.00010 0.00013 0.00021 0.00018 0.00011 -0.00002 0.00012 -0.00004 0.00002 0.00007 0.00005 0.00010 0.00003 0.00003 0.00003 -0.00003 0.00005 -0.00026 0.00040 -0.00015 0.00048 -0.00004 -0.00013 -0.00004 -0.00016 0.00021 -0.00015 -0.00001 0.00016 -0.00009 -0.00011 0.00020 0.00003 0.00004 -0.00007 0.00022 -0.00041 0.00018 -0.00005 0.00017 -0.00012 0.00002 -0.00015 0.00013 0.00003 -0.00016 0.00013 0.00014 0.00007 -0.00022 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 -0.00009 -0.00009 -0.00006 0.00016 0.00020 -0.00005 0.00000 0.00005 0.00094 -0.00015 -0.00016 -0.00100 0.00111 0.00027 0.00025 0.00030 -0.00110 -0.00105 -0.00068 -0.00050 -0.00079 0.00016 -0.00012 0.00003 -0.00005 -0.00003 0.00009 0.00020 -0.00075 -0.00097 0.00037 0.00016 0.00068 0.00066 -0.00008 -0.00010 -0.00011 0.00008 -0.00009 0.00010 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00007 -0.00001 0.00000 -0.00012 -0.00015 -0.00027 -0.00055 -0.00076 -0.00062 -0.00041 -0.00061 -0.00048 -0.00002 -0.00021 -0.00002 -0.00020 -0.00010 -0.00023 -0.00001 -0.00015 0.00000 -0.00002 0.00019 0.00016 0.00006 0.00008 0.00020 0.00022 -0.00012 0.00012 0.00010 0.00009 -0.00014 -0.00001 0.00024 0.00004 -0.00014 -0.00009 -0.00009 0.00005 -0.00017 0.00012 0.00012 0.00009 0.00020 0.00007 -0.00002 0.00008 -0.00002 0.00002 0.00006 0.00005 0.00008 0.00003 0.00002 0.00002 -0.00004 0.00004 -0.00023 0.00022 0.00002 0.00034 -0.00004 -0.00017 0.00000 -0.00021 0.00021 -0.00014 0.00000 0.00014 -0.00004 -0.00014 0.00018 0.00011 -0.00005 -0.00007 0.00010 -0.00029 0.00019 -0.00004 0.00007 -0.00003 0.00001 -0.00017 0.00017 0.00004 -0.00019 0.00015 0.00014 0.00001 -0.00016 0.00005 -0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00014 -0.00012 -0.00015 -0.00004 0.00022 0.00025 -0.00004 0.00000 0.00004 0.00155 0.00022 -0.00030 -0.00185 0.00125 -0.00031 0.00078 0.00073 -0.00087 -0.00091 -0.00086 -0.00060 -0.00160 0.00017 -0.00005 0.00002 0.00003 -0.00019 0.00009 0.00020 0.00019 -0.00010 -0.00004 -0.00033 0.00124 0.00141 -0.00017 0.00000 -0.00029 -0.00004 -0.00049 -0.00023 -0.00007 -0.00013 -0.00002 -0.00009 0.00013 0.00001 0.00008 -0.00004 -0.00008 -0.00020 -0.00016 -0.00027 -0.00042 -0.00064 -0.00050 -0.00035 -0.00057 -0.00043 -0.00001 -0.00019 0.00006 -0.00013 -0.00012 -0.00022 0.00001 -0.00010 -0.00002 -0.00003 0.00017 0.00015 0.00008 0.00010 0.00019 0.00021 2.71278 2.61445 2.69730 2.56446 2.58246 2.58401 2.56826 2.57379 2.59576 1.91999 1.91963 2.71791 2.73350 2.68336 2.67999 2.71925 2.85567 2.66571 2.06437 2.66399 2.06320 2.06823 2.67232 2.07093 2.67324 2.07074 2.08977 2.08975 2.08016 2.06992 1.93050 2.06715 2.28553 1.85084 1.99859 1.99544 2.07714 2.10470 2.10134 2.27241 1.86663 2.14415 2.14318 2.29713 1.84288 2.10194 2.07876 2.10248 2.15612 1.93393 2.19314 2.13128 2.04913 2.10278 2.07977 2.08923 2.11419 2.08466 2.07688 2.12165 2.15373 2.03772 2.09173 2.11076 2.07811 2.09432 2.10709 2.08105 2.09504 1.94182 1.94174 1.91455 1.87114 1.89652 1.89667 2.08161 2.10075 2.10083 0.00035 -3.14072 3.14104 -0.00021 -0.00116 3.14078 3.13636 -0.00484 -0.00459 3.13740 3.14111 -0.00035 -3.14115 0.00005 -0.00024 3.14117 -0.00021 3.14123 0.00002 -3.14137 -3.14006 0.00137 -0.00141 3.14003 3.14146 -0.00001 0.00019 -3.14129 -3.14122 0.00051 0.00023 -3.14122 -3.14093 0.00089 0.00026 -3.14110 3.14103 -0.00023 -0.00017 -3.14143 0.00022 -3.14158 -3.14119 0.00020 2.09584 -2.10225 -0.00313 -1.04593 1.03916 3.13828 -0.00012 3.14153 3.14124 -0.00030 -0.00008 -3.14159 3.14118 -0.00034 -0.00013 3.14155 3.14142 -0.00009 0.00022 -3.14146 -3.14145 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000031 0.002314 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.258301e-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 R29 R30 1 1 1 2 3 3 4 4 5 5 5 6 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 2 6 8 9 6 10 7 13 9 26 27 7 9 11 12 13 16 14 18 15 19 20 17 21 17 22 23 24 25 28 1.4356 1.3834 1.4273 1.357 1.3667 1.3674 1.3589 1.362 1.3737 1.0161 1.0159 1.4382 1.4466 1.4199 1.4181 1.4389 1.511 1.4106 1.0924 1.4097 1.0918 1.0944 1.4141 1.0959 1.4146 1.0958 1.1058 1.1058 1.1008 1.0953 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A48 2 2 6 1 6 7 9 9 26 1 1 3 4 4 6 1 1 11 2 2 5 3 3 13 8 8 14 8 8 15 4 4 10 11 11 17 12 12 17 10 10 10 23 23 24 14 14 15 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 8 8 9 10 13 26 27 27 3 7 7 6 9 9 11 12 12 5 7 7 13 16 16 14 18 18 15 19 19 10 20 20 17 21 21 17 22 22 23 24 25 24 25 25 15 28 28 110.6229 118.4264 130.9505 106.0259 114.5132 114.3401 119.0113 120.6025 120.386 130.2075 106.9502 122.8422 122.7976 131.6239 105.5785 120.4261 119.1068 120.467 123.5307 110.8224 125.6469 122.1155 117.402 120.4825 119.1615 119.7141 121.1244 119.4399 119.0071 121.5529 123.3914 116.7522 119.8564 120.9348 119.0688 119.9963 120.7266 119.2366 120.0368 111.2658 111.2605 109.7045 107.2106 108.6501 108.6568 119.2701 120.3639 120.366 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D59 D60 D61 D62 D63 D64 D65 6 8 2 2 8 8 2 2 6 6 1 1 10 10 6 6 13 13 7 7 26 26 27 27 1 1 3 3 4 4 6 6 1 1 12 12 1 1 11 11 3 3 16 16 3 3 3 13 13 13 8 8 18 18 8 8 19 19 11 11 21 21 12 12 22 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 6 6 6 6 8 8 8 8 9 9 6 6 10 10 7 7 13 13 9 9 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 9 9 3 7 3 7 11 12 11 12 5 7 1 7 13 16 6 9 10 20 2 7 2 7 4 9 4 9 2 5 2 5 14 18 14 18 15 19 15 19 4 20 4 20 23 24 25 23 24 25 17 21 17 21 17 22 17 22 15 28 15 28 14 28 14 -0.0687 -179.9627 179.9854 0.0943 -0.138 179.9709 179.6555 -0.3194 -0.2132 179.812 180.0211 0.0144 -179.8831 -0.007 -0.0106 179.9749 -0.0135 179.9903 -0.0043 -179.9988 -179.923 0.0846 -0.0786 179.9291 179.9216 -0.0814 0.0205 -179.9825 -179.9621 0.0311 0.0413 -179.9656 -179.9581 0.0587 0.0164 -179.9668 179.9602 -0.0137 -0.0146 -179.9885 0.0174 -179.9882 -179.9676 0.0267 120.1065 -120.4132 -0.1509 -59.9078 59.5725 179.8349 -0.006 180.0074 179.9769 -0.0097 0.0024 -179.9871 179.9755 -0.0139 -0.006 179.9997 179.9805 -0.0138 0.0079 -179.9979 -180.0027 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390057 0.000000 2.524911 3.638509 0.000000 3.585971 3.642966 2.904774 0.000000 3.571868 2.434167 4.930364 3.212327 0.000000 1.395452 2.286579 1.378084 2.462377 3.659001 0.000000 2.290699 2.306597 2.474095 1.358666 2.541622 1.452727 0.000000 1.440128 2.448497 3.225283 4.957216 4.849488 2.568490 3.708636 0.000000 2.234388 1.367211 3.626716 2.580954 1.391698 2.303713 1.455635 3.593394 0.000000 3.654070 4.526256 1.345163 2.451929 5.235867 2.295827 2.711082 4.537986 4.123288 0.000000 2.462881 3.719161 3.091320 5.496246 6.030483 3.049276 4.436366 1.405223 4.689670 4.418958 0.000000 2.459663 2.832647 4.599136 6.020662 5.195316 3.791341 4.692586 1.408922 4.174959 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15920 0.83097 0.82662 0.75862 0.99129 0.92133 1.15378 0.15593 0.06869 0.40446 1.15990 0.83016 0.89462 0.80947 1.02475 0.88006 0.95762 0.12637 0.05870 0.31647 1.15974 0.83028 0.88678 0.75438 1.06634 1.01693 0.84706 0.11490 0.05034 0.28471 1.15974 0.83032 0.88975 0.73825 1.07332 1.04643 0.80891 0.11724 0.00277 0.26693 1.15915 0.83122 0.82891 0.76225 0.98378 0.95213 1.19670 0.16452 0.17798 0.53425 1.17426 0.81418 0.76311 0.29515 0.85877 0.88956 0.84076 0.05993 0.04484 0.19872 1.17423 0.81406 0.75571 0.39603 0.87448 0.90481 0.84965 0.14196 0.01432 0.24653 1.17437 0.81406 0.76716 0.29384 0.80324 0.95130 0.83075 -0.09409 -0.16610 0.19430 1.17432 0.81415 0.77184 0.26617 0.86747 0.87672 0.82709 0.06359 0.04511 0.20346 1.17443 0.81410 0.77460 0.33891 0.87121 0.93395 0.74923 -0.02892 -0.12366 0.21098 1.17432 0.81406 0.75155 0.54194 0.95268 0.91786 0.77276 0.08036 0.12450 0.23686 1.17433 0.81406 0.75108 0.54254 0.91499 0.94934 0.77269 0.05139 0.20559 0.23303 1.17435 0.81416 0.76328 0.51474 0.95474 0.86437 0.78640 0.21598 0.13545 0.22594 1.17438 0.81410 0.75507 0.52188 0.92040 0.94137 0.76017 -0.03235 0.13344 0.24145 1.17439 0.81412 0.75574 0.51405 0.93200 0.92937 0.76020 0.05823 0.02368 0.24264 1.17415 0.81430 0.72488 0.72688 0.94910 0.87644 0.92813 0.24652 0.15203 0.20671 1.17438 0.81415 0.75513 0.51800 0.94129 0.91581 0.76743 0.13908 -0.01267 0.23913 0.50891 0.19238 0.51076 0.20678 0.51585 0.23530 0.51866 0.25252 0.51859 0.25039 0.50830 0.25670 0.50799 0.25559 0.50580 0.24009 0.49596 0.18276 0.49741 0.19056 0.51938 0.24917 1.2632 0.6084 0.9057 1.6692 -87.3138 -81.5997 -102.7957 1.9314 2.8009 -3.4637 3.2560 8.9700 -12.2260 1.9314 2.8009 -3.4637 -38.3548 -39.7980 -5.2322 29.1494 13.0575 -0.4998 8.9257 -2.1819 16.3599 -16.0504 -3658.3962 -1539.7576 -126.7937 9.1266 38.6359 -133.7246 -44.6161 10.9093 21.5331 -798.5504 -736.7546 -342.5330 -7.5176 41.2341 -7.6332 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435601 0.000000 2.494552 3.657833 0.000000 3.567044 3.638098 2.915511 0.000000 3.561739 2.405805 4.895304 3.151424 0.000000 1.383447 2.318175 1.366658 2.456132 3.632257 0.000000 2.267728 2.308616 2.463375 1.358940 2.509153 1.438229 0.000000 1.427297 2.459456 3.201349 4.934148 4.824395 2.557229 3.676777 0.000000 2.231156 1.357007 3.613059 2.559474 1.373691 2.297524 1.446591 3.570625 0.000000 3.644955 4.558504 1.367402 2.466288 5.203894 2.299622 2.714224 4.535631 4.121735 0.000000 2.471030 3.767233 3.074735 5.504106 6.030704 3.058371 4.433388 1.419906 4.699463 4.424808 0.000000 2.453049 2.800625 4.596274 5.995186 5.158893 3.789452 4.658574 1.418126 4.134563 5.906600 2.463572 0.000000 4.050967 4.539494 2.456079 1.361968 4.478864 2.699517 2.286335 5.237691 3.700542 1.438919 5.457638 6.486532 0.000000 3.751449 4.899826 4.419892 6.914325 7.257154 4.465812 5.823586 2.440867 5.971389 5.738350 1.410591 2.826317 6.840360 0.000000 3.740831 4.210208 5.577229 7.307856 6.557811 4.990970 5.995565 2.442018 5.542410 6.935425 2.830956 1.409682 7.679071 2.440645 0.000000 4.944923 5.996297 2.460676 3.831769 6.706475 3.687590 4.224600 5.593850 5.630612 1.511048 5.137376 7.008220 2.561185 6.276459 7.868301 0.000000 4.256760 5.090111 5.517564 7.714531 7.494847 5.275146 6.496131 2.829537 6.334823 6.876281 2.457693 2.454786 7.842816 1.414097 1.414577 7.564541 0.000000 2.698982 4.125452 2.309997 5.053693 6.159506 2.750631 4.188851 2.178819 4.787316 3.576873 1.092428 3.449411 4.765379 2.185455 3.923329 4.114672 3.451997 0.000000 2.657968 2.400372 5.080416 5.945507 4.542479 4.037171 4.587044 2.169045 3.744926 6.296772 3.444183 1.091812 6.649735 3.917935 2.188617 7.539485 3.452158 4.338304 0.000000 5.143903 5.572216 3.433495 2.096356 5.218661 3.793607 3.277044 6.326346 4.626740 2.199155 6.487992 7.580976 1.094447 7.851620 8.768303 2.772845 8.898254 5.730761 7.731135 0.000000 4.633389 5.877745 4.813564 7.526073 8.186665 5.134732 6.549586 3.431165 6.863880 6.033710 2.166284 3.922171 7.269563 1.095864 3.436172 6.313042 2.179467 2.507804 5.013747 8.214817 0.000000 4.617701 4.832900 6.615756 8.160928 7.057718 5.933315 6.819872 3.432337 6.189696 7.963361 3.926718 2.167215 8.632708 3.436280 1.095771 8.941058 2.180257 5.019072 2.516337 9.726450 4.345912 0.000000 5.610582 6.593839 3.201541 4.176405 7.135435 4.337963 4.728189 6.298122 6.140783 2.172163 5.858855 7.699083 2.880753 6.977614 8.567907 1.105849 8.264424 4.846057 8.204154 2.830135 6.986042 9.634271 0.000000 5.611427 6.594143 3.203281 4.174405 7.134365 4.338917 4.727534 6.299971 6.140290 2.172087 5.863578 7.699506 2.878421 6.982742 8.569251 1.105836 8.267806 4.852866 8.203092 2.826304 6.992901 9.634830 1.780293 0.000000 4.949789 6.174614 2.517799 4.613114 7.241513 3.877970 4.733226 5.318559 6.046139 2.148645 4.605443 6.729359 3.464836 5.586764 7.420853 1.100793 6.941639 3.523539 7.398068 3.834480 5.476679 8.512979 1.792544 1.792608 0.000000 4.289893 3.305018 5.187499 2.899775 1.016063 4.065674 2.724673 5.636210 2.067182 5.230819 6.747989 6.097557 4.260221 8.036939 7.504422 6.683831 8.377733 6.744459 5.534183 4.818398 8.914268 8.044866 7.030053 7.028752 7.352572 0.000000 4.013377 2.652897 5.696284 4.161774 1.015872 4.371277 3.417074 5.101048 2.083232 6.131076 6.418272 5.156117 5.478030 7.534079 6.503314 7.640798 7.583527 6.700269 4.364244 6.234039 8.527868 6.852270 8.089273 8.088619 8.115148 1.763119 0.000000 5.352085 6.156095 6.523641 8.799191 8.556202 6.353414 7.589530 3.924869 7.418165 7.868893 3.449043 3.446788 8.888062 2.182965 2.183420 8.459025 1.095332 4.357575 4.360104 9.931399 2.515652 2.516789 9.147648 9.151404 7.757832 9.453014 8.602403 0.000000 0.7591484 0.3473649 0.2386776 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= 187 187 188 188 188 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= 7750 NPrTT= 40293 LenC2= 7011 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.407777837975 -736.418650770407 -0.010872932432 -736.557706815084 -0.139056044677 -736.571948987745 -0.014242172660 -736.644299014490 -0.072350026745 -736.648779339817 -0.004480325328 -736.649595858410 -0.000816518593 -736.649690392944 -0.000094534534 -736.649703426632 -0.000013033689 -736.649641413811 0.000062012821 -736.649640950540 0.000000463271 -736.649641686192 -0.000000735652 -736.649641719735 -0.000000033543 -736.649641765195 -0.000000045460 -736.649641768348 -0.000000003153 -736.649641768503 -0.000000000155 -736.649641768530 -0.000000000027 -736.649641768530 0.000000000000 -736.649641769 18 7.334626224752e+02 -3.927476212472e+03 1.350752363390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.96982293e-01 2.39347933e-01 3.56339211e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004799164 0.023785062 -0.000471440 0.007464956 -0.027269005 -0.001106924 -0.018982145 -0.014120135 0.001715536 0.001843885 -0.018397426 0.000985008 -0.005538754 0.008368180 0.009901331 0.007932134 0.001578431 0.001161262 -0.018968821 -0.002545566 -0.000590087 0.015187212 -0.007606199 0.000119302 -0.002716635 0.011361284 -0.005342444 0.013135507 -0.005244515 0.000045626 0.007876665 0.009469682 0.001889341 0.006564771 -0.010599262 -0.000501713 -0.001930679 0.017778225 -0.001174162 -0.001604211 0.008411907 0.000766854 -0.007171431 -0.005247779 -0.001013913 -0.001337127 0.014728905 -0.001299517 -0.011667849 0.002900637 -0.000398854 0.001861945 -0.002539342 -0.000939669 0.002795572 0.000829341 0.000477173 0.000293716 0.000626565 0.000138797 -0.000680374 0.003722608 0.000606739 -0.002614434 -0.002760583 -0.000576679 0.003800405 0.000852654 0.002132053 0.003684739 0.000520768 -0.002059728 -0.001020254 -0.004291508 0.000327456 0.008618571 0.001621459 -0.002575368 -0.006700764 -0.007479767 -0.002139098 -0.004925766 0.001545380 -0.000076884 0.027269005 0.007757039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.657347091060 -736.657368889192 -0.000021798132 -736.657368053812 0.000000835380 -736.657369121738 -0.000001067925 -736.657369193595 -0.000000071857 -736.657369216847 -0.000000023252 -736.657369218075 -0.000000001228 -736.657369218105 -0.000000000029 -736.657369218102 0.000000000003 -736.657369218 9 7.331891827438e+02 -3.923738127970e+03 1.349108843909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V V V V V V V V -14.082093 -14.029679 -14.024432 -14.023743 -14.021142 -9.983604 -9.981207 -9.967000 -9.951731 -9.950506 -9.946654 -9.903523 -9.902264 -9.902174 -9.898968 -9.898229 -9.897803 -0.972585 -0.905569 -0.865545 -0.841436 -0.788750 -0.750723 -0.733171 -0.677935 -0.669807 -0.661886 -0.614422 -0.582675 -0.572271 -0.541953 -0.527180 -0.506341 -0.500051 -0.471360 -0.459065 -0.444898 -0.430771 -0.429415 -0.396405 -0.391398 -0.390434 -0.382199 -0.369132 -0.366115 -0.355426 -0.352724 -0.335306 -0.315674 -0.313141 -0.300011 -0.282100 -0.262293 -0.250119 -0.241165 -0.222627 -0.217300 -0.210106 -0.175663 -0.097875 -0.061114 -0.032537 -0.016981 0.019016 0.045731 0.086188 0.087928 0.095472 0.101053 0.107553 0.114086 0.116134 0.131900 0.137885 0.141049 0.146481 0.155456 0.172364 0.178751 0.179880 0.182994 0.189565 0.215339 0.217397 0.224512 0.236170 0.238514 0.239252 0.253618 0.259754 0.260762 0.280203 0.284169 0.288077 0.296963 0.298578 0.313264 0.314654 0.317632 0.326088 0.339730 0.349131 0.351712 0.359520 0.360106 0.370720 0.382248 0.390719 0.394137 0.396752 0.399498 0.407097 0.414824 0.417380 0.424711 0.437476 0.438948 0.445069 0.454529 0.470058 0.478154 0.486547 0.491234 0.511233 0.517377 0.541097 0.564734 0.582114 0.594073 0.598136 0.623896 0.630444 0.634306 0.641957 0.656737 0.663954 0.676008 0.682905 0.709372 0.714210 0.723209 0.757432 0.781748 0.817818 0.832808 0.878689 0.890360 0.903900 0.922010 0.929956 0.951648 0.968763 0.980764 0.990186 1.006568 1.022820 1.043078 1.054854 1.059410 1.075209 1.107638 1.151852 1.155503 1.170985 1.237214 1.242867 1.265338 1.320580 1.384603 1.396087 1.418437 1.457737 1.504581 1.532541 1.549514 22.292318 22.356438 22.411295 22.556166 22.565231 22.570741 22.592665 22.633403 22.640766 22.688895 22.695138 22.779341 31.458724 31.501367 31.507891 31.540152 31.552501 22.045205 22.046465 22.047817 22.045615 22.046692 15.953077 15.954616 15.956678 15.951241 15.956240 15.954802 15.955364 15.955915 15.955768 15.956140 15.954315 15.954267 1.851189 1.847931 1.964346 2.080109 1.706823 1.832334 1.692992 1.646281 1.650158 1.741643 1.715333 1.688295 1.637642 1.574955 1.598453 1.545947 1.489333 1.463528 1.572784 1.442776 1.129699 1.449194 1.454804 1.023915 1.468416 1.318572 1.267384 1.495626 1.134592 1.213311 1.272842 1.420308 1.184272 1.384302 1.493944 1.922969 1.969319 1.296244 1.201199 1.415894 1.947941 1.696773 1.879958 1.601916 1.377393 1.642909 2.047092 1.833579 2.134860 2.040766 1.205139 1.330158 1.370149 1.829626 1.216144 1.392758 1.417448 1.387941 1.463277 1.561961 1.520657 1.429719 1.110572 2.113470 1.664460 1.429840 1.790924 1.081528 1.291160 1.229996 1.347876 1.185000 1.840053 1.257181 1.745095 1.310238 1.457627 1.909438 1.700935 1.350796 1.704621 1.336169 1.458694 1.338884 2.216693 1.982034 2.098598 1.379654 1.807341 2.051585 2.121340 1.518061 1.976628 1.484069 2.224672 1.904574 1.783279 1.482799 2.524462 2.286610 2.450092 1.605781 2.467934 2.144848 1.582407 2.183454 2.995327 1.865684 3.077203 2.270544 3.033560 2.232851 2.063283 2.826795 2.014151 2.293969 2.608528 2.405292 2.129935 2.338408 2.121803 2.009715 2.083946 2.754291 2.351665 2.631050 2.431831 2.496406 2.812681 2.996904 2.825739 2.900786 2.746321 2.818737 2.968009 2.815229 2.838731 2.836765 2.841696 2.756213 2.531815 2.733174 2.896150 2.941635 2.613785 2.767627 2.786716 2.855044 2.623887 2.615054 2.865578 3.450870 3.262594 3.455307 4.049976 3.676290 3.685310 3.901095 57.410445 57.413624 57.416077 57.407275 57.406257 57.408232 57.402323 57.381122 57.391011 57.395817 57.391652 57.381737 80.071000 80.078755 80.066565 80.062692 80.065348 7.331891827438D+02 PT1649.900S 2018-04-17T21:48:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.270893 -0.058122 -0.011461 0.066355 -0.590881 0.060728 -0.171765 0.431180 0.090081 0.285158 -0.366875 -0.409030 -0.449412 -0.229925 -0.204413 -0.799155 -0.251721 0.298713 0.282468 0.248851 0.228815 0.231017 0.234997 0.236413 0.254111 0.321275 0.312036 0.231453 0.00000 -9.98360 -9.98121 -9.96700 -9.95173 -9.95051 -9.94665 -9.90352 -9.90226 -9.90217 -9.89897 -9.89823 -9.89780 -0.97259 -0.90557 -0.86555 -0.84144 -0.78875 -0.75072 -0.73317 -0.67793 -0.66981 -0.66189 -0.61442 -0.58268 -0.57227 -0.54195 -0.52718 -0.50634 -0.50005 -0.47136 -0.45906 -0.44490 -0.43077 -0.42941 -0.39641 -0.39140 -0.39043 -0.38220 -0.36913 -0.36612 -0.35543 -0.35272 -0.33531 -0.31567 -0.31314 -0.30001 -0.28210 -0.26229 -0.25012 -0.24117 -0.22263 -0.21730 -0.21011 -0.17566 -0.09787 -0.06111 -0.03254 -0.01698 0.01902 0.04573 0.08619 0.08793 0.09547 0.10105 0.10755 0.11409 0.11613 0.13190 0.13788 0.14105 0.14648 0.15546 0.17236 0.17875 0.17988 0.18299 0.18957 0.21534 0.21740 0.22451 0.23617 0.23851 0.23925 0.25362 0.25975 0.26076 0.28020 0.28417 0.28808 0.29696 0.29858 0.31326 0.31465 0.31763 0.32609 0.33973 0.34913 0.35171 0.35952 0.36011 0.37072 0.38225 0.39072 0.39414 0.39675 0.39950 0.40710 0.41482 0.41738 0.42471 0.43748 0.43895 0.44507 0.45453 0.47006 0.47815 0.48655 0.49123 0.51123 0.51738 0.54110 0.56473 0.58211 0.59407 0.59814 0.62390 0.63044 0.63431 0.64196 0.65674 0.66395 0.67601 0.68290 0.70937 0.71421 0.72321 0.75743 0.78175 0.81782 0.83281 0.87869 0.89036 0.90390 0.92201 0.92996 0.95165 0.96876 0.98076 0.99019 1.00657 1.02282 1.04308 1.05485 1.05941 1.07521 1.10764 1.15185 1.15550 1.17098 1.23721 1.24287 1.26534 1.32058 1.38460 1.39609 1.41844 1.45774 1.50458 1.53254 1.54951 22.29232 22.35644 22.41130 22.55617 22.56523 22.57074 22.59267 22.63340 22.64077 22.68889 22.69514 22.77934 31.45872 31.50137 31.50789 31.54015 31.55250 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08209 -14.02968 -14.02443 -14.02374 -14.02114 -9.98360 -9.98121 -9.96700 -9.95173 -9.95051 -9.94665 -9.90352 -9.90226 -9.90217 -9.89897 -9.89823 -9.89780 -0.97259 -0.90557 -0.86555 -0.84144 -0.78875 -0.75072 -0.73317 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15920 0.83097 0.82555 0.76316 0.99248 0.91141 1.15841 0.13656 0.08897 0.40735 1.15998 0.83006 0.90150 0.81497 1.02056 0.84741 0.96906 0.12245 0.06859 0.32472 1.15975 0.83026 0.88654 0.76522 1.05669 1.01786 0.84939 0.12557 0.05474 0.28874 1.15980 0.83027 0.89141 0.75986 1.06522 1.03797 0.80458 0.11822 0.02356 0.26978 1.15899 0.83145 0.81310 0.73668 0.98686 0.95810 1.22369 0.19494 0.18922 0.54517 1.17423 0.81416 0.76590 0.26238 0.86778 0.89712 0.84023 0.05922 0.02872 0.19299 1.17421 0.81402 0.75832 0.38008 0.87937 0.90823 0.85035 0.13776 0.02933 0.24540 1.17437 0.81408 0.76617 0.30977 0.80722 0.95054 0.82223 -0.09053 -0.16482 0.20685 1.17431 0.81412 0.77473 0.23034 0.87930 0.88295 0.82151 0.04759 0.04865 0.18985 1.17447 0.81411 0.77415 0.34642 0.86415 0.92951 0.74451 -0.02826 -0.12268 0.21467 1.17434 0.81408 0.75082 0.55298 0.94878 0.91286 0.76849 0.07526 0.12460 0.24459 1.17434 0.81407 0.75059 0.55286 0.90891 0.94861 0.76860 0.04327 0.20587 0.23983 1.17436 0.81418 0.76211 0.51606 0.95537 0.85506 0.78879 0.21586 0.12816 0.23318 1.17441 0.81412 0.75464 0.53379 0.91329 0.93802 0.75255 -0.03016 0.12509 0.24933 1.17442 0.81413 0.75505 0.52723 0.92568 0.92570 0.75229 0.06008 0.02022 0.25012 1.17418 0.81431 0.72475 0.73128 0.94921 0.86531 0.92558 0.24177 0.15183 0.20782 1.17441 0.81418 0.75421 0.53065 0.93429 0.90954 0.76289 0.13488 -0.01395 0.25096 0.50866 0.18726 0.51073 0.20452 0.51530 0.23513 0.51608 0.26077 0.51612 0.25860 0.50611 0.25942 0.50612 0.25950 0.50675 0.24056 0.48759 0.17178 0.48909 0.18441 0.51598 0.25752 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.274062 -0.059307 -0.034774 0.039328 -0.638191 0.097280 -0.177059 0.404125 0.136653 0.288953 -0.366777 -0.406959 -0.443110 -0.225092 -0.204917 -0.786042 -0.252047 0.304081 0.284750 0.249568 0.223147 0.225281 0.234469 0.234373 0.252695 0.340627 0.326501 0.226508 0.00000 7.65946236e-01 2.69061276e-02 6.84857459e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9468 0.0684 0.0017 1.9480 -87.2886 -79.3211 -103.8388 0.7105 0.0272 -0.7895 2.8609 10.8284 -13.6893 0.7105 0.0272 -0.7895 -28.1590 -53.3066 -6.4810 35.5548 9.3672 -2.1442 9.5947 -1.1551 0.1011 -1.0540 -3668.9458 -1494.0542 -118.0312 -1.5441 0.6319 -160.8355 12.8856 2.4041 30.4046 -787.4890 -748.0084 -351.7684 1.6928 6.1715 -4.8912 0 -736.6573692 9.572E-9 6.493E-5 2.1269944,8.0506396,-10.177634,0.5282361,0.0202066,-0.5869886 C01 [X(C12H11N5)] 0.7659462 0.0269061 0.0006849 @ -0.000143965 -0.000016124 0.000175948 0.000009885 0.000068433 -0.000072496 -0.000066006 -0.000086929 0.000002546 0.000173367 -0.000063086 0.000022749 0.000030343 -0.000006875 0.000025870 0.000136458 0.000099821 -0.000186502 -0.000240499 -0.000056321 0.000066324 0.000083961 -0.000001250 0.000000830 0.000178162 -0.000102467 -0.000046008 0.000021292 -0.000044064 0.000028536 -0.000041825 0.000103277 -0.000011494 -0.000052363 -0.000049605 0.000012756 -0.000045668 0.000025015 -0.000007737 -0.000000453 -0.000022392 -0.000014010 -0.000001276 0.000002642 0.000002538 -0.000020951 0.000157313 -0.000006016 -0.000025388 0.000012642 0.000004110 0.000013095 -0.000028805 0.000010006 0.000027494 0.000011227 -0.000001459 0.000005231 0.000005286 -0.000009962 -0.000000513 0.000019087 0.000009845 -0.000007247 -0.000009051 -0.000008759 0.000017988 -0.000024896 0.000007054 0.000027662 -0.000026692 0.000007961 -0.000006043 -0.000041786 0.000003843 -0.000047664 0.000012426 -0.000008050 -0.000014639 0.000054044 -0.000013492 -0.000010438 0.000009131 0.000005068 214.1618999999999 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000296112 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13523.inp" -scrdir="/scratch/" chk=000296112-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 000296112 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000265 0.000071 0.019412 0.005189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.105386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.7827462401 192 452 192 59 59 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.435602 0.000000 2.494552 3.657833 0.000000 3.567043 3.638098 2.915510 0.000000 3.561740 2.405805 4.895304 3.151424 0.000000 1.383447 2.318175 1.366658 2.456131 3.632257 0.000000 2.267728 2.308616 2.463375 1.358939 2.509153 1.438229 0.000000 1.427296 2.459456 3.201349 4.934147 4.824395 2.557229 3.676777 0.000000 2.231157 1.357007 3.613059 2.559474 1.373691 2.297525 1.446592 3.570625 0.000000 3.644955 4.558504 1.367402 2.466287 5.203893 2.299622 2.714224 4.535631 4.121735 0.000000 2.471030 3.767232 3.074735 5.504106 6.030704 3.058371 4.433388 1.419907 4.699463 4.424808 0.000000 2.453049 2.800625 4.596274 5.995186 5.158894 3.789452 4.658574 1.418126 4.134563 5.906600 2.463571 0.000000 4.050967 4.539495 2.456078 1.361969 4.478864 2.699517 2.286335 5.237691 3.700542 1.438919 5.457638 6.486533 0.000000 3.751449 4.899826 4.419893 6.914325 7.257154 4.465812 5.823586 2.440867 5.971390 5.738350 1.410592 2.826316 6.840360 0.000000 3.740831 4.210208 5.577229 7.307855 6.557811 4.990970 5.995565 2.442018 5.542410 6.935425 2.830956 1.409681 7.679071 2.440645 0.000000 4.944923 5.996297 2.460675 3.831768 6.706475 3.687590 4.224600 5.593850 5.630613 1.511049 5.137376 7.008220 2.561184 6.276459 7.868301 0.000000 4.256759 5.090111 5.517564 7.714530 7.494847 5.275146 6.496131 2.829538 6.334824 6.876281 2.457693 2.454786 7.842817 1.414097 1.414578 7.564540 0.000000 2.698982 4.125452 2.309998 5.053692 6.159506 2.750631 4.188851 2.178819 4.787316 3.576873 1.092428 3.449411 4.765379 2.185456 3.923329 4.114672 3.451997 0.000000 2.657968 2.400372 5.080417 5.945507 4.542479 4.037171 4.587044 2.169045 3.744926 6.296772 3.444183 1.091812 6.649735 3.917935 2.188616 7.539485 3.452159 4.338304 0.000000 5.143903 5.572216 3.433495 2.096356 5.218660 3.793607 3.277044 6.326346 4.626740 2.199155 6.487992 7.580976 1.094446 7.851621 8.768303 2.772845 8.898254 5.730761 7.731135 0.000000 4.633389 5.877745 4.813564 7.526072 8.186665 5.134731 6.549586 3.431165 6.863880 6.033710 2.166284 3.922171 7.269563 1.095864 3.436172 6.313042 2.179467 2.507804 5.013747 8.214816 0.000000 4.617701 4.832899 6.615757 8.160927 7.057718 5.933315 6.819872 3.432337 6.189696 7.963361 3.926718 2.167215 8.632708 3.436279 1.095771 8.941058 2.180257 5.019072 2.516337 9.726450 4.345912 0.000000 5.610582 6.593839 3.201541 4.176405 7.135435 4.337963 4.728189 6.298122 6.140783 2.172163 5.858856 7.699083 2.880752 6.977615 8.567907 1.105850 8.264424 4.846057 8.204155 2.830135 6.986042 9.634271 0.000000 5.611427 6.594144 3.203280 4.174405 7.134365 4.338917 4.727534 6.299972 6.140291 2.172087 5.863578 7.699507 2.878421 6.982742 8.569252 1.105836 8.267806 4.852866 8.203093 2.826304 6.992901 9.634830 1.780294 0.000000 4.949789 6.174613 2.517799 4.613113 7.241512 3.877970 4.733225 5.318559 6.046139 2.148645 4.605443 6.729358 3.464835 5.586764 7.420853 1.100794 6.941638 3.523538 7.398067 3.834480 5.476678 8.512979 1.792544 1.792609 0.000000 4.289893 3.305019 5.187500 2.899775 1.016063 4.065675 2.724674 5.636211 2.067182 5.230819 6.747989 6.097558 4.260221 8.036940 7.504423 6.683832 8.377733 6.744460 5.534183 4.818398 8.914269 8.044866 7.030053 7.028752 7.352572 0.000000 4.013377 2.652897 5.696284 4.161775 1.015872 4.371277 3.417075 5.101047 2.083232 6.131076 6.418272 5.156117 5.478030 7.534079 6.503313 7.640798 7.583527 6.700270 4.364244 6.234039 8.527867 6.852270 8.089273 8.088619 8.115148 1.763120 0.000000 5.352085 6.156095 6.523641 8.799190 8.556203 6.353414 7.589530 3.924869 7.418165 7.868893 3.449042 3.446787 8.888062 2.182964 2.183421 8.459024 1.095331 4.357575 4.360104 9.931399 2.515652 2.516790 9.147648 9.151404 7.757831 9.453014 8.602403 0.000000 C12H11N5 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,14,15,11,12,13,10,8,7,9,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s4s6;s1;s2s5s7;s3;s8;s8;s4s10;s11;s12;s10;s14s15;s11;s12;s13;s14;s15;s16;s16;s16;s5;s5;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7591484 0.3473649 0.2386776 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= 7750 NPrTT= 40293 LenC2= 7011 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 8.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.427840358513 -736.507266416441 -0.079426057928 -736.575019284694 -0.067752868253 -736.097067130991 0.477952153704 -736.607080041070 -0.510012910079 -736.656174917545 -0.049094876475 -736.657344291655 -0.001169374111 -736.657420269439 -0.000075977784 -736.657441240110 -0.000020970671 -736.657444603650 -0.000003363540 -736.657379692387 0.000064911263 -736.657379593673 0.000000098714 -736.657379868480 -0.000000274807 -736.657379952392 -0.000000083912 -736.657379987801 -0.000000035410 -736.657379989103 -0.000000001301 -736.657379989187 -0.000000000084 -736.657379989222 -0.000000000035 -736.657379989208 0.000000000014 -736.657379989 19 7.331891157570e+02 -3.923737986473e+03 1.349108744487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255524. 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= 18528 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= 9.02D-15 1.15D-09 XBig12= 7.63D+02 1.91D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.72D+02 3.85D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.14D+00 1.16D-01. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 7.96D-04 2.60D-03. 67 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 2.17D-07 4.47D-05. 16 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.52D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 1.66D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 421 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.457 -4.434 199.109 -0.028 0.107 67.599 523.337 -15.233 419.672 -0.101 0.354 103.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1604.500S 2018-04-17T21:55:10.000+02:00 -14.08210 -14.02969 -14.02444 -14.02376 -14.02114 -9.98361 -9.98121 -9.96701 -9.95174 -9.95050 -9.94666 -9.90352 -9.90226 -9.90216 -9.89896 -9.89822 -9.89779 -0.97259 -0.90558 -0.86555 -0.84144 -0.78874 -0.75072 -0.73317 -0.67794 -0.66980 -0.66189 -0.61442 -0.58268 -0.57227 -0.54195 -0.52718 -0.50634 -0.50005 -0.47136 -0.45907 -0.44490 -0.43078 -0.42941 -0.39640 -0.39140 -0.39043 -0.38220 -0.36913 -0.36612 -0.35542 -0.35273 -0.33531 -0.31567 -0.31314 -0.30001 -0.28210 -0.26230 -0.25012 -0.24116 -0.22262 -0.21730 -0.21012 -0.17566 -0.09788 -0.06111 -0.03253 -0.01698 0.01901 0.04573 0.08618 0.08792 0.09547 0.10105 0.10755 0.11409 0.11614 0.13189 0.13789 0.14105 0.14648 0.15546 0.17237 0.17876 0.17987 0.18300 0.18956 0.21534 0.21741 0.22452 0.23616 0.23849 0.23925 0.25362 0.25974 0.26076 0.28019 0.28420 0.28808 0.29696 0.29855 0.31326 0.31465 0.31761 0.32607 0.33973 0.34914 0.35171 0.35952 0.36010 0.37072 0.38224 0.39073 0.39414 0.39673 0.39950 0.40710 0.41483 0.41754 0.42471 0.43747 0.43893 0.44500 0.45452 0.47005 0.47815 0.48654 0.49123 0.51123 0.51738 0.54109 0.56473 0.58211 0.59406 0.59812 0.62388 0.63043 0.63429 0.64194 0.65673 0.66395 0.67600 0.68290 0.70936 0.71420 0.72322 0.75742 0.78173 0.81781 0.83285 0.87869 0.89036 0.90391 0.92201 0.92996 0.95166 0.96876 0.98077 0.99018 1.00655 1.02282 1.04308 1.05485 1.05936 1.07523 1.10763 1.15186 1.15550 1.17097 1.23720 1.24287 1.26534 1.32058 1.38458 1.39607 1.41843 1.45774 1.50458 1.53254 1.54950 22.29232 22.35643 22.41129 22.55616 22.56524 22.57074 22.59266 22.63340 22.64077 22.68890 22.69513 22.77935 31.45872 31.50136 31.50788 31.54015 31.55249 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.274160 -0.059300 -0.034791 0.039375 -0.638193 0.097441 -0.177157 0.404283 0.136664 0.288919 -0.366777 -0.407027 -0.443129 -0.225144 -0.204887 -0.786002 -0.252050 0.304068 0.284745 0.249566 0.223156 0.225267 0.234453 0.234360 0.252692 0.340625 0.326505 0.226498 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 16 17 N N N N N C C C C C C C C C C C C -0.274160 -0.059300 -0.034791 0.039375 0.028938 0.097441 -0.177157 0.404283 0.136664 0.288919 -0.062708 -0.122283 -0.193563 -0.001988 0.020380 -0.064498 -0.025552 0.00000 7.66430305e-01 1.25877376e-02 -2.06321415e-03 2.62456524e+02 -4.43405200e+00 1.99108806e+02 -2.84970337e-02 1.07058828e-01 6.75992858e+01 -62.7248 -0.0005 0.0003 0.0005 6.1531 6.6682 10.8452 47.5515 70.9577 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 -62.6112 47.5474 70.9541 108.6205 112.6926 197.2221 201.9845 235.8958 278.8203 290.7594 313.6644 372.8863 388.8463 410.3824 413.0954 434.8805 465.5935 481.0947 519.0283 592.7879 613.3252 617.1189 617.3811 658.2409 661.7423 696.6501 702.6452 742.9526 768.8614 803.3295 857.3710 872.0154 888.7487 932.5807 959.0347 978.3806 986.2708 988.9691 999.4003 1025.4310 1034.6090 1045.3743 1079.6760 1096.5923 1107.4258 1170.6364 1188.6025 1220.2562 1263.3630 1278.4094 1314.7659 1325.8876 1382.7478 1391.2425 1395.1514 1420.4316 1435.4620 1452.9088 1465.2551 1473.1922 1498.2449 1509.0711 1534.8428 1576.5103 1593.3703 1613.1910 1632.6043 2986.3512 3064.6325 3117.3725 3127.8148 3139.1553 3148.2798 3159.7219 3176.2180 3190.2366 3565.1786 3712.9950 1.0187 3.8155 5.9724 3.9366 4.6290 5.3281 3.4099 5.9022 3.9564 3.5683 5.9229 3.9615 2.8868 1.7065 1.9988 1.3602 5.5781 5.4683 3.4082 6.8069 5.6896 6.1932 6.8690 4.5827 6.8472 6.4412 2.0821 7.3534 1.6347 10.0351 1.2452 6.8953 1.3231 1.4123 2.8005 2.2697 6.1995 1.3479 1.2948 2.2891 3.0260 1.5782 1.8694 3.1106 2.7595 1.0548 1.1310 4.0281 2.7793 3.5709 5.7371 1.3725 5.3269 1.3393 2.9383 5.6879 2.4029 1.8507 1.0459 1.8028 3.0231 6.2772 6.7661 1.9129 6.5222 5.6922 2.2950 1.0381 1.0973 1.0983 1.0852 1.0907 1.0923 1.0968 1.0964 1.0948 1.0443 1.1054 0.0024 0.0051 0.0177 0.0274 0.0346 0.1221 0.0820 0.1935 0.1812 0.1777 0.3433 0.3245 0.2572 0.1693 0.2010 0.1516 0.7124 0.7457 0.5410 1.4093 1.2610 1.3897 1.5426 1.1699 1.7666 1.8418 0.6057 2.3915 0.5694 3.8156 0.5393 3.0893 0.6158 0.7237 1.5176 1.2801 3.5530 0.7767 0.7620 1.4182 1.9084 1.0161 1.2840 2.2039 1.9940 0.8516 0.9415 3.5339 2.6136 3.4385 5.8431 1.4216 6.0008 1.5274 3.3696 6.7615 2.9172 2.3018 1.3230 2.3053 3.9982 8.4224 9.3911 2.8012 9.7561 8.7277 3.6041 5.4548 6.0719 6.2885 6.2551 6.3326 6.3785 6.4518 6.5167 6.5650 7.8206 8.9786 0.4510 0.0728 1.7418 3.3015 0.5556 1.1653 5.3019 0.8755 2.1823 0.0394 6.5181 0.5042 5.7349 161.4398 103.8951 8.3412 53.3466 5.8185 8.1766 5.9865 1.0652 1.2322 1.1139 10.8746 27.2046 3.8169 39.7418 9.4465 74.4745 1.2135 0.0002 9.5582 13.9505 10.5757 6.9284 8.8921 2.5239 0.1758 2.1521 9.1423 17.5132 8.8830 1.0723 9.3375 16.5586 0.2568 1.2642 39.9857 40.9928 17.5859 24.1993 0.8127 10.4866 69.0493 63.6472 110.1602 3.9868 22.1670 16.1130 8.0949 149.3194 96.6118 74.0491 64.4727 4.1097 126.4419 475.5721 17.2737 15.5110 8.1125 0.2409 25.4427 13.9319 29.2775 15.5005 3.4093 118.8673 44.6923 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 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