Gaussian 09 GINC-KIMIK2023 CBGUSER 000287255 EM64L-G09RevD.01 15-Apr-2018 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 268.14149999999984 0 1 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14784.inp" -scrdir="/scratch/" chk=000287255.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287255 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R31 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 10 16 14 27 6 6 20 13 8 16 20 28 20 29 30 11 12 21 13 15 14 22 17 16 18 23 19 24 19 25 26 1.4921 1.4013 1.3571 0.9979 1.2198 1.2238 1.2083 1.477 1.374 1.2994 1.447 1.0356 1.4186 1.0161 1.0096 1.5127 1.5084 1.118 1.4093 1.4026 1.3447 1.0761 1.4086 1.4965 1.3956 1.0989 1.3919 1.097 1.4009 1.0926 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 3 3 4 8 7 7 20 20 20 29 1 1 1 11 11 12 10 10 13 10 10 14 6 6 11 2 2 12 11 11 18 1 1 7 13 13 19 15 15 19 17 17 18 5 5 8 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 27 4 13 13 16 20 28 28 29 30 30 11 12 21 12 21 21 13 15 15 14 22 22 11 17 17 12 16 16 18 23 23 7 14 14 19 24 24 19 25 25 18 26 26 8 9 9 108.4518 111.501 124.0534 117.7454 118.201 119.7925 114.9806 119.7672 118.4487 114.9728 120.3813 113.1459 107.5924 105.1745 103.439 113.6926 112.421 113.5127 122.2364 119.315 118.4454 108.4529 120.765 130.753 122.3482 117.0009 120.6502 132.2521 117.1795 110.5664 120.8988 118.9758 120.1204 115.5569 107.0758 137.3663 119.9603 119.3408 120.6988 120.2785 119.7361 119.9854 119.7646 120.0566 120.1785 126.1386 122.1776 111.6595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 16 16 16 10 10 27 27 3 3 4 4 16 16 8 8 7 7 28 28 29 29 30 30 1 1 12 12 21 21 1 1 11 11 21 21 10 10 15 15 10 10 13 13 10 10 22 22 6 6 11 11 2 2 12 12 11 11 23 23 13 13 24 24 15 15 25 25 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 10 10 10 16 16 14 14 13 13 13 13 8 8 16 16 20 20 20 20 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 11 12 21 7 14 12 16 11 17 11 17 20 28 1 14 5 9 5 9 5 8 5 8 13 15 13 15 13 15 14 22 14 22 14 22 6 17 6 17 18 23 18 23 2 16 2 16 19 24 19 24 1 7 1 7 19 25 19 25 18 26 18 26 17 26 17 26 116.515 -5.0032 -124.3314 -174.9994 5.3035 0.8106 -179.7601 178.0854 -2.2275 -1.787 177.9001 -158.5121 -7.8335 -173.3635 6.209 6.7139 -175.0575 -144.3736 33.855 -13.443 168.2471 -154.3092 27.381 166.736 -12.6029 -77.223 103.438 53.4965 -125.8424 2.6905 -175.5504 -114.7612 66.9979 115.062 -63.1789 -0.2194 -179.8954 179.125 -0.551 179.7903 0.6029 0.4262 -178.7612 179.9418 0.4841 -2.0536 178.4887 -179.4285 0.4586 0.2643 -179.8486 176.7418 -2.8547 -3.7094 176.6941 -0.0134 -179.9332 179.1647 -0.7551 0.158 179.9436 -179.7275 0.0581 -0.2839 179.9307 179.6356 -0.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8358 LenP2D= 27219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00592 0.00776 0.01094 0.01193 0.01232 0.01255 0.01414 0.01469 0.01554 0.01671 0.01729 0.01865 0.02057 0.02084 0.02096 0.02105 0.02117 0.02138 0.02152 0.02239 0.03661 0.05319 0.05702 0.06220 0.07178 0.08785 0.10460 0.15233 0.15590 0.15921 0.15988 0.15999 0.16002 0.16008 0.16025 0.16125 0.16725 0.21503 0.21908 0.22024 0.22431 0.23222 0.24257 0.24719 0.24899 0.24968 0.25005 0.25122 0.25229 0.25697 0.29349 0.30388 0.31751 0.31890 0.32327 0.32802 0.33900 0.34072 0.34512 0.34750 0.36000 0.36710 0.38146 0.39860 0.42002 0.42203 0.43298 0.43471 0.43689 0.44967 0.45784 0.45864 0.46098 0.47999 0.48502 0.49868 0.51327 0.54270 0.61858 0.67303 0.70765 0.94868 0.99236 RFO step: Lambda=-1.86515608D-07. 1 2 3 0.00177295 0.00000228 0.00000000 0.00000204 0.00000027 0.00000027 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 R31 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 D67 2.82830 2.69314 2.64497 1.86774 2.43618 2.45193 2.37350 2.80145 2.61362 2.46299 2.67471 1.94363 2.64471 1.92091 1.92358 2.90398 2.87993 2.08782 2.69369 2.67787 2.57253 2.05742 2.67592 2.79000 2.66581 2.06471 2.65527 2.06553 2.67376 2.06927 2.06794 1.89635 1.94951 2.14877 2.06894 2.06545 2.06980 2.07483 2.09384 2.11360 2.03136 2.16689 2.07780 1.89603 1.82642 1.86424 2.00220 1.92687 1.93988 2.17551 2.07122 2.03599 1.89103 2.13189 2.25985 2.12471 2.02362 2.13485 2.28992 2.05396 1.93930 2.12296 2.05924 2.10049 2.05881 1.87160 2.35277 2.08660 2.07034 2.12623 2.10232 2.08405 2.09675 2.08340 2.09459 2.10518 2.18204 2.14787 1.95320 2.13748 -0.00877 -2.06716 -3.12941 0.01294 -0.00373 3.13257 -2.89334 0.24833 0.25480 -2.88671 -3.09960 -0.00355 -3.11504 0.02554 0.09208 -3.06229 -3.00344 0.12538 0.01574 -3.11337 -2.99617 0.15791 2.78997 -0.31798 -1.45681 1.71843 0.75117 -2.35677 0.00092 -3.11251 -2.07494 1.09482 2.00698 -1.10645 0.02650 -3.11517 3.13506 -0.00661 3.13179 0.02371 0.02117 -3.08691 -3.13951 0.00711 -0.02881 3.11780 3.13074 -0.01355 -0.01078 3.12812 3.13307 -0.00758 -0.01279 3.12974 -0.01854 3.13544 3.08876 -0.04045 0.01389 -3.13406 -3.12492 0.01031 0.00031 -3.13488 3.12943 -0.00576 0.00001 0.00002 0.00002 -0.00004 -0.00005 -0.00010 -0.00004 -0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00007 0.00001 0.00005 0.00004 0.00009 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00005 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00004 -0.00007 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00006 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00011 0.00008 0.00010 -0.00013 -0.00009 -0.00008 -0.00005 0.00011 0.00010 0.00016 0.00015 -0.00001 0.00007 -0.00004 -0.00009 -0.00011 0.00012 -0.00019 0.00005 0.00011 -0.00012 0.00007 -0.00016 -0.00017 -0.00015 -0.00015 -0.00013 -0.00020 -0.00018 -0.00003 -0.00004 -0.00006 -0.00007 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00010 0.00007 0.00012 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00011 -0.00002 0.00002 -0.00004 -0.00007 -0.00011 -0.00012 -0.00012 0.00004 0.00009 -0.00001 -0.00006 -0.00009 0.00000 -0.00001 0.00000 0.00001 -0.00007 0.00009 0.00004 0.00006 0.00006 0.00009 -0.00007 0.00008 -0.00004 0.00003 -0.00002 0.00006 0.00003 0.00002 -0.00007 0.00003 0.00025 -0.00009 -0.00016 -0.00014 0.00003 -0.00018 0.00019 -0.00008 0.00030 0.00007 0.00012 -0.00001 -0.00004 -0.00023 -0.00009 0.00027 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00005 0.00003 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00004 0.00008 -0.00012 0.00004 -0.00007 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00011 0.00002 0.00010 -0.00107 -0.00086 -0.00114 0.00076 0.00129 0.00205 0.00162 -0.00150 -0.00151 -0.00159 -0.00160 -0.00172 -0.00058 0.00033 -0.00039 -0.00141 -0.00115 -0.00256 -0.00230 0.00008 -0.00018 -0.00258 -0.00284 0.00108 0.00094 0.00101 0.00087 0.00111 0.00097 0.00007 0.00039 0.00005 0.00037 0.00014 0.00046 -0.00039 -0.00038 -0.00026 -0.00025 0.00021 0.00010 0.00008 -0.00002 0.00032 0.00074 -0.00003 0.00039 0.00019 0.00020 0.00018 0.00019 -0.00094 -0.00028 -0.00129 -0.00063 0.00015 0.00005 0.00025 0.00016 0.00005 0.00002 0.00005 0.00002 -0.00022 -0.00018 -0.00012 -0.00009 0.00010 -0.00001 0.00002 -0.00005 -0.00007 -0.00011 -0.00011 -0.00013 0.00004 0.00009 -0.00002 -0.00007 -0.00010 0.00001 -0.00001 0.00001 0.00002 -0.00007 0.00009 0.00004 0.00006 0.00007 0.00010 -0.00007 0.00009 -0.00004 0.00002 -0.00002 0.00007 0.00003 0.00002 -0.00007 0.00005 0.00027 -0.00008 -0.00019 -0.00013 0.00005 -0.00019 0.00019 -0.00011 0.00034 0.00007 0.00013 0.00000 -0.00002 -0.00021 -0.00012 0.00023 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00007 -0.00006 0.00004 0.00000 -0.00004 -0.00002 -0.00001 0.00003 0.00005 0.00009 -0.00014 0.00005 -0.00008 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00011 0.00001 0.00011 -0.00096 -0.00078 -0.00104 0.00063 0.00120 0.00197 0.00157 -0.00139 -0.00141 -0.00144 -0.00145 -0.00173 -0.00051 0.00029 -0.00048 -0.00152 -0.00102 -0.00275 -0.00225 0.00019 -0.00030 -0.00251 -0.00300 0.00090 0.00079 0.00086 0.00075 0.00092 0.00080 0.00003 0.00035 -0.00001 0.00030 0.00012 0.00044 -0.00037 -0.00035 -0.00026 -0.00024 0.00019 0.00009 0.00008 -0.00001 0.00033 0.00071 -0.00001 0.00037 0.00019 0.00020 0.00017 0.00018 -0.00090 -0.00018 -0.00122 -0.00051 0.00014 0.00005 0.00024 0.00015 0.00006 0.00002 0.00005 0.00001 -0.00021 -0.00018 -0.00012 -0.00009 2.82841 2.69313 2.64499 1.86769 2.43610 2.45181 2.37339 2.80131 2.61366 2.46308 2.67469 1.94357 2.64461 1.92093 1.92358 2.90399 2.87996 2.08775 2.69378 2.67792 2.57259 2.05748 2.67602 2.78993 2.66590 2.06467 2.65530 2.06551 2.67383 2.06929 2.06796 1.89627 1.94956 2.14905 2.06885 2.06526 2.06967 2.07488 2.09365 2.11379 2.03124 2.16723 2.07787 1.89616 1.82642 1.86422 2.00199 1.92676 1.94012 2.17549 2.07121 2.03603 1.89103 2.13190 2.25983 2.12471 2.02369 2.13478 2.28996 2.05396 1.93925 2.12294 2.05923 2.10052 2.05886 1.87169 2.35264 2.08665 2.07027 2.12626 2.10233 2.08402 2.09677 2.08339 2.09460 2.10518 2.18193 2.14787 1.95331 2.13652 -0.00956 -2.06820 -3.12878 0.01414 -0.00176 3.13414 -2.89473 0.24692 0.25337 -2.88816 -3.10133 -0.00406 -3.11476 0.02505 0.09055 -3.06332 -3.00619 0.12313 0.01593 -3.11367 -2.99868 0.15491 2.79087 -0.31719 -1.45595 1.71918 0.75209 -2.35597 0.00096 -3.11216 -2.07495 1.09512 2.00710 -1.10602 0.02613 -3.11553 3.13480 -0.00686 3.13198 0.02381 0.02126 -3.08692 -3.13918 0.00782 -0.02882 3.11817 3.13092 -0.01336 -0.01061 3.12830 3.13217 -0.00777 -0.01401 3.12923 -0.01840 3.13549 3.08900 -0.04030 0.01395 -3.13404 -3.12487 0.01033 0.00010 -3.13505 3.12931 -0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000025 0.009984 0.001773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.719401e-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 R31 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 18 18 19 10 16 14 27 6 6 20 13 8 16 20 28 20 29 30 11 12 21 13 15 14 22 17 16 18 23 19 24 19 25 26 1.4967 1.4251 1.3997 0.9884 1.2892 1.2975 1.256 1.4825 1.3831 1.3034 1.4154 1.0285 1.3995 1.0165 1.0179 1.5367 1.524 1.1048 1.4254 1.4171 1.3613 1.0887 1.416 1.4764 1.4107 1.0926 1.4051 1.093 1.4149 1.095 1.0943 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 14 3 3 4 8 7 7 20 20 20 29 1 1 1 11 11 12 10 10 13 10 10 14 6 6 11 2 2 12 11 11 18 1 1 7 13 13 19 15 15 19 17 17 18 5 5 8 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 27 4 13 13 16 20 28 28 29 30 30 11 12 21 12 21 21 13 15 15 14 22 22 11 17 17 12 16 16 18 23 23 7 14 14 19 24 24 19 25 25 18 26 26 8 9 9 108.6526 111.6986 123.1157 118.5414 118.3417 118.5911 118.8791 119.968 121.1003 116.3882 124.1537 119.0493 108.6343 104.6459 106.8132 114.7175 110.4017 111.1471 124.6476 118.6724 116.6538 108.3479 122.1485 129.48 121.7371 115.9451 122.3178 131.2026 117.6834 111.1134 121.6368 117.986 120.3492 117.9614 107.2346 134.804 119.5537 118.622 121.8242 120.454 119.4073 120.1349 119.3702 120.0111 120.6178 125.0216 123.0638 111.9104 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 16 16 16 10 10 27 27 3 3 4 4 16 16 8 8 7 7 28 28 29 29 30 30 1 1 12 12 21 21 1 1 11 11 21 21 10 10 15 15 10 10 13 13 10 10 22 22 6 6 11 11 2 2 12 12 11 11 23 23 13 13 24 24 15 15 25 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 10 10 10 16 16 14 14 13 13 13 13 8 8 16 16 20 20 20 20 20 20 20 20 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 11 12 21 7 14 12 16 11 17 11 17 20 28 1 14 5 9 5 9 5 8 5 8 13 15 13 15 13 15 14 22 14 22 14 22 6 17 6 17 18 23 18 23 2 16 2 16 19 24 19 24 1 7 1 7 19 25 19 25 18 26 18 26 17 26 17 122.4689 -0.5026 -118.4395 -179.3018 0.7414 -0.2136 179.4833 -165.7763 14.2281 14.5992 -165.3964 -177.5942 -0.2036 -178.4787 1.4632 5.2757 -175.4564 -172.0843 7.1836 0.9017 -178.3829 -171.668 9.0474 159.8534 -18.2187 -83.4692 98.4588 43.039 -135.0331 0.0529 -178.3335 -118.8853 62.7283 114.9912 -63.3951 1.5183 -178.4864 179.6256 -0.379 179.4385 1.3587 1.2131 -176.8668 -179.8805 0.4072 -1.6507 178.637 179.3779 -0.7765 -0.6177 179.2279 179.5117 -0.4346 -0.7327 179.321 -1.0622 179.6473 176.9729 -2.3176 0.796 -179.5686 -179.0444 0.5909 0.018 -179.6151 179.3033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 268.14149999999984 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587618 0.000000 5.649244 6.904532 0.000000 4.071986 5.244166 2.158071 0.000000 4.824758 5.156616 10.198851 8.742645 0.000000 4.441556 5.845328 1.219783 1.223777 9.033683 0.000000 2.285398 3.090180 7.717086 6.081210 2.756143 6.515925 0.000000 3.564447 2.950437 8.732151 7.047108 2.369848 7.548046 1.374030 0.000000 5.887676 4.760826 11.023299 9.381034 2.301745 9.859275 3.614996 2.370948 0.000000 1.492064 3.661844 4.223878 2.618175 6.158943 3.006615 3.550768 4.659132 7.013364 0.000000 2.424614 4.655192 3.603593 2.811821 6.700008 2.528843 4.415601 5.571399 7.825767 1.512671 0.000000 2.383207 2.470623 4.555628 2.856626 6.237777 3.429440 3.623081 4.356421 6.618350 1.508375 2.529241 0.000000 3.757318 5.601628 2.312327 2.321097 8.089177 1.476997 5.789716 6.898309 9.152605 2.558998 1.409277 3.292469 0.000000 2.331244 1.357110 5.880266 4.179700 5.121796 4.745698 2.605615 3.090559 5.299059 2.316757 3.389201 1.344678 4.418523 0.000000 2.673582 5.095775 4.728047 4.208683 6.063062 3.791953 4.240364 5.414578 7.485731 2.516581 1.402632 3.472709 2.415889 3.924296 0.000000 1.401281 2.436536 6.481245 4.813561 3.996874 5.280393 1.299394 2.313132 4.671300 2.348052 3.358975 2.337000 4.667853 1.496520 3.506734 0.000000 4.852420 6.718511 2.690481 3.564516 8.808936 2.460643 6.769816 7.882395 10.035083 3.849213 2.448304 4.565630 1.408596 5.595008 2.795581 5.757862 0.000000 4.058916 6.293023 4.920883 4.994966 6.986041 4.266456 5.492495 6.612478 8.533130 3.809401 2.434201 4.686755 2.790873 5.202715 1.395554 4.852578 2.415821 0.000000 4.971766 7.015769 4.082319 4.740210 8.323569 3.749240 6.644075 7.757866 9.757371 4.334537 2.822190 5.136903 2.424872 5.920729 2.425205 5.832624 1.391949 1.400914 0.000000 4.649413 4.266861 9.949660 8.362193 1.208328 8.772842 2.379308 1.447011 1.418561 5.876132 6.613813 5.701782 7.979500 4.462640 6.199642 3.558840 8.831451 7.254117 8.512259 0.000000 2.061951 4.367778 4.105025 2.281099 6.849944 2.926816 4.188614 5.313779 7.683247 1.118028 2.197327 2.206983 2.874701 3.074166 3.307451 3.065879 4.216280 4.510729 4.879131 6.557633 0.000000 3.403417 2.965893 4.025723 2.427308 7.244302 3.050755 4.667065 5.293305 7.477466 2.256930 2.980564 1.076097 3.292549 2.203486 4.097527 3.395722 4.540322 5.144800 5.329540 6.654474 2.706455 0.000000 2.231462 4.776806 5.708191 4.895983 5.002939 4.683789 3.368068 4.556564 6.546369 2.699423 2.160637 3.597308 3.410883 3.673832 1.098902 2.900581 3.894397 2.166637 3.421556 5.218193 3.537643 4.431253 0.000000 5.846005 7.537951 2.345090 3.859156 9.892892 2.641306 7.807558 8.899351 11.064912 4.725542 3.435528 5.334875 2.168355 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4.974632 8.924965 7.175937 8.889140 3.117695 0.000000 6.696917 5.770877 11.932309 10.316950 2.503420 10.765224 4.413698 3.279391 1.016052 7.893620 8.649748 7.579399 9.998278 6.274102 8.207319 5.553870 10.827833 9.191233 10.463415 2.064389 8.556010 8.460258 7.219889 11.875638 9.087469 11.273029 6.591305 3.584868 0.000000 6.096987 4.574396 11.113947 9.365464 3.166759 9.950565 3.896921 2.560182 1.009572 7.133014 8.091856 6.603345 9.382412 5.265980 7.918572 4.819755 10.361991 9.048152 10.210932 2.116640 7.727260 7.396134 7.037920 11.360824 9.144784 11.111519 5.321487 2.512223 1.690565 0.000000 0.7470944 0.1632018 0.1418755 -14.23422 -14.05314 -14.03215 -14.01349 -10.02651 -10.00144 -9.99647 -9.98784 -9.97890 -9.95570 -9.93977 -9.93539 -9.93380 -9.92865 -9.92739 -1.18550 -1.02896 -1.01416 -0.99945 -0.98533 -0.92549 -0.83348 -0.83027 -0.76748 -0.75649 -0.75167 -0.72403 -0.67005 -0.64350 -0.60340 -0.58501 -0.56010 -0.54913 -0.54214 -0.52743 -0.51574 -0.51056 -0.49832 -0.47859 -0.47190 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179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13240 0.85924 0.95191 0.91679 0.96866 1.26427 1.18090 0.17539 0.42855 0.37645 1.13222 0.85954 0.94276 0.88844 1.17350 1.19990 1.10920 0.40556 0.40435 0.31868 1.13260 0.85893 0.98219 0.90845 0.93522 1.36992 1.04494 0.17752 0.42311 0.34306 1.13257 0.85895 0.97796 0.91785 1.19666 1.11509 1.04834 0.31114 0.28229 0.35119 1.13245 0.85924 0.97566 0.82043 1.28812 1.05875 1.06700 0.42641 0.22860 0.34476 1.15950 0.83050 0.90047 0.56698 0.97851 1.02325 0.98146 0.07326 0.17738 0.27558 1.15976 0.83023 0.89248 0.75764 0.86352 1.01861 1.02485 -0.07582 0.23907 0.22257 1.15921 0.83114 0.83184 0.73026 0.94020 1.07605 1.06234 0.18784 0.31492 0.28802 1.15919 0.83124 0.83041 0.73770 0.96068 0.99099 1.17514 0.22319 0.18764 0.52799 1.17443 0.81389 0.74496 0.65287 0.76798 0.87620 0.91600 0.02151 0.09248 0.16706 1.17437 0.81384 0.76259 0.36328 0.90024 0.93038 0.76951 -0.12712 -0.10474 0.17290 1.17425 0.81411 0.74195 0.51275 0.91504 0.86873 0.87042 0.06667 0.20733 0.14172 1.17432 0.81382 0.75899 0.41478 0.92874 0.80000 0.86835 -0.09058 -0.01174 0.20940 1.17436 0.81402 0.77050 0.27962 0.90571 0.84833 0.81658 0.02549 0.14199 0.10725 1.17436 0.81400 0.75341 0.57174 0.96333 0.90361 0.76123 0.18176 -0.02944 0.20748 1.17429 0.81417 0.77090 0.30277 0.84766 0.87695 0.83706 -0.04294 0.22800 0.18050 1.17437 0.81400 0.75541 0.55714 0.95144 0.91936 0.75251 0.16459 0.06163 0.21240 1.17441 0.81405 0.76013 0.53246 0.91780 0.95323 0.73838 -0.01195 0.13931 0.21511 1.17438 0.81412 0.75593 0.53080 0.92545 0.93286 0.76655 0.02152 0.05927 0.22556 1.17450 0.81451 0.79924 0.13047 0.84435 0.85477 0.79518 0.12234 0.08590 0.13508 0.50081 0.20978 0.51092 0.20072 0.50540 0.19197 0.50584 0.21121 0.51508 0.23750 0.51584 0.23878 0.47145 0.14208 0.48352 0.18345 0.49336 0.18054 0.50132 0.20166 -0.3098 1.9167 4.8943 5.2654 -106.4684 -110.7784 -112.7185 -31.9217 -10.0212 4.5955 3.5200 -0.7900 -2.7301 -31.9217 -10.0212 4.5955 -218.3025 -10.2279 -28.8311 17.9613 1.4302 27.6088 7.1740 30.7070 15.3309 -8.4196 -5892.0914 -1418.0258 -358.7061 -672.5012 -108.7563 -311.2119 -20.0064 83.1524 -10.6518 -1583.7604 -1328.7579 -268.4686 -57.6180 8.4668 -44.2730 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 0 0 268.14149999999984 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641418 0.000000 5.717510 7.359878 0.000000 4.182961 5.330587 2.274462 0.000000 4.993720 5.200628 10.678414 8.995278 0.000000 4.491078 6.112469 1.289170 1.297504 9.425660 0.000000 2.339154 3.061345 7.931682 6.188524 2.811976 6.663363 0.000000 3.612573 2.836347 8.971647 7.098755 2.370932 7.684915 1.383070 0.000000 5.925795 4.521882 11.271521 9.345576 2.335425 9.982603 3.616202 2.332458 0.000000 1.496673 3.725911 4.343825 2.717499 6.367731 3.079099 3.595251 4.676892 7.001718 0.000000 2.464010 4.784542 3.677813 2.864752 7.188163 2.540218 4.568818 5.691177 7.993622 1.536722 0.000000 2.390822 2.514459 4.893750 2.923694 6.397190 3.626233 3.625063 4.311846 6.507254 1.523994 2.577329 0.000000 3.806797 5.828942 2.384517 2.389036 8.611992 1.482462 5.965618 7.055181 9.355810 2.623759 1.425439 3.439302 0.000000 2.336156 1.399659 6.231188 4.260349 5.213015 4.952184 2.567202 3.010397 5.154387 2.341347 3.477827 1.361325 4.592692 0.000000 2.733065 5.188595 4.794805 4.270030 6.745048 3.802366 4.448487 5.578888 7.774350 2.541509 1.417069 3.480415 2.419142 3.980561 0.000000 1.425147 2.461483 6.697752 4.909079 4.110866 5.418113 1.303358 2.310183 4.641394 2.373911 3.467782 2.341140 4.812118 1.476402 3.632793 0.000000 4.916494 6.973554 2.737800 3.623116 9.491597 2.457582 6.993229 8.090210 10.347659 3.923638 2.489025 4.716719 1.416036 5.788902 2.819043 5.932004 0.000000 4.126359 6.428180 4.985081 5.062888 7.817810 4.278100 5.734724 6.820670 8.922475 3.856958 2.468853 4.731548 2.797541 5.297902 1.410685 5.004425 2.434413 0.000000 5.046269 7.230910 4.138947 4.810098 9.140694 3.759577 6.896185 7.988192 10.152797 4.406707 2.871236 5.247662 2.437678 6.082678 2.452602 6.011709 1.405110 1.414894 0.000000 4.748145 4.163663 10.286767 8.462480 1.256000 9.006491 2.409796 1.415396 1.399522 5.961475 6.901552 5.712449 8.300446 4.423578 6.619199 3.594185 9.266110 7.775676 9.034530 0.000000 2.101731 4.391117 4.039211 2.340630 6.946020 2.875542 4.220792 5.320681 7.616242 1.104827 2.183088 2.181300 2.852658 3.063336 3.348009 3.076394 4.216653 4.560797 4.915574 6.574990 0.000000 3.431348 2.983261 4.490125 2.489814 7.403716 3.322572 4.668427 5.228584 7.319057 2.296456 3.026398 1.088738 3.466899 2.218841 4.087753 3.406083 4.709421 5.170339 5.435510 6.642251 2.705605 0.000000 2.284352 4.800502 5.764179 4.949769 5.700982 4.688451 3.578720 4.713477 6.844320 2.694657 2.157531 3.547461 3.407265 3.664082 1.092599 2.999261 3.910828 2.177467 3.443138 5.647790 3.585035 4.364056 0.000000 5.891422 7.815316 2.356164 3.888594 10.558620 2.615089 8.016274 9.100549 11.367059 4.786322 3.461534 5.496611 2.163961 6.663410 3.911366 6.911699 1.093030 3.439578 2.188327 10.307178 4.928714 5.321865 5.002850 0.000000 4.708847 6.952623 6.053582 6.137499 7.749518 5.373070 5.994580 7.023819 8.974783 4.710833 3.451412 5.541388 3.892476 5.912193 2.169338 5.469775 3.428967 1.095008 2.180963 7.823921 5.471574 6.057926 2.500726 4.353282 0.000000 6.098547 8.234737 4.781159 5.759842 10.000984 4.627267 7.877349 8.950193 11.059890 5.500861 3.965538 6.311545 3.431749 7.128722 3.446344 7.047047 2.170247 2.185539 1.094305 9.944474 5.991740 6.453613 4.350945 2.528905 2.521979 0.000000 4.325735 0.988367 7.234876 5.204553 6.161604 6.048946 4.033623 3.800020 5.308572 4.095112 5.071171 2.663928 5.926823 1.989686 5.613935 3.310763 7.060301 6.780874 7.433246 5.087765 4.702335 2.751827 5.386492 7.808778 7.374740 8.416171 0.000000 3.952575 2.068952 8.883140 6.917719 3.277721 7.596598 2.095686 1.028527 2.507582 4.736753 5.795489 4.042383 7.079075 2.681167 5.825990 2.533273 8.153944 7.072496 8.149804 2.136618 5.401048 4.814796 5.080265 9.118725 7.353868 9.124123 2.959424 0.000000 6.785387 5.534549 12.225132 10.325057 2.540566 10.937550 4.448912 3.256683 1.016504 7.930502 8.886518 7.498774 10.267903 6.151306 8.585792 5.558287 11.223552 9.687681 10.960764 2.063131 8.536643 8.326808 7.611691 12.259469 9.660903 11.837823 6.308876 3.519294 0.000000 6.106488 4.091942 11.176963 9.166891 3.260024 9.891875 3.922961 2.548522 1.017915 7.012473 8.071998 6.314014 9.375798 4.957308 7.987927 4.733850 10.420455 9.170847 10.327058 2.143453 7.612144 7.014670 7.141209 11.400369 9.309059 11.259202 4.755565 2.304181 1.753359 0.000000 0.7756194 0.1508919 0.1342215 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8274 LenP2D= 26880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1018.43706605778 -1018.47083551615 -0.033769458373 -1015.83805649772 2.632779018435 -1018.61340767973 -2.775351182009 -1018.80481438205 -0.191406702322 -1018.60142098340 0.203393398653 -1018.84515847134 -0.243737487944 -1018.89624358477 -0.051085113430 -1018.90306940773 -0.006825822956 -1018.90506420366 -0.001994795930 -1018.90508025291 -0.000016049254 -1018.90509521878 -0.000014965868 -1018.90531771577 -0.000222496994 -1018.90528302669 0.000034689082 -1018.90532180961 -0.000038782921 -1018.90532352658 -0.000001716964 -1018.90532366095 -0.000000134375 -1018.90532372084 -0.000000059889 -1018.90532373050 -0.000000009657 -1018.90532373339 -0.000000002896 -1018.90532373369 -0.000000000298 -1018.90532373374 -0.000000000052 -1018.90532373 22 1.015514415913e+03 -5.381213408018e+03 1.848566219312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21866241e-01 7.54098704e-01 1.92557456e+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 29 30 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006633625 -0.000734842 -0.003150170 -0.013682010 0.016439215 0.026527660 0.092443094 0.008964439 0.021388309 -0.057352314 0.072474197 -0.023295880 0.009317117 -0.058362506 -0.030007464 -0.024039893 -0.066692067 0.002928408 0.004235212 0.002164915 -0.001741929 -0.015258652 -0.009577434 0.014081534 0.004603034 0.001010015 -0.006749349 -0.006073981 0.003353465 -0.021335158 0.001976888 0.011064661 -0.003872684 0.009503910 0.001762058 -0.005853262 0.001726599 -0.015442124 0.002226421 -0.007743041 -0.016994634 -0.021999721 -0.013925301 -0.004669030 -0.001768248 0.000180217 0.003889473 0.001895766 0.013833467 0.007532982 0.002480576 -0.002904347 -0.010824866 0.001379677 0.005992527 -0.008552210 0.002041921 -0.011432035 0.062375308 0.031213498 0.000943754 -0.003907057 0.010152699 0.003535433 0.005849987 0.006644032 0.004808020 0.001988996 -0.000169633 -0.002574530 0.000848850 -0.000748638 -0.000868541 -0.001404509 -0.000040002 0.002156995 -0.001633561 0.000503968 -0.005809884 -0.004863951 -0.003604102 -0.002570433 -0.000643823 -0.004062821 -0.000097981 -0.007792782 0.002323348 0.002443054 0.012376835 0.002611245 0.092443094 0.020436597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.93112417946 -1018.93114346536 -0.000019285895 -1018.93114261524 0.000000850117 -1018.93114351947 -0.000000904232 -1018.93114361735 -0.000000097874 -1018.93114364383 -0.000000026485 -1018.93114364686 -0.000000003026 -1018.93114364692 -0.000000000060 -1018.93114364694 -0.000000000026 -1018.93114364697 -0.000000000026 -1018.93114365 10 1.014489399398e+03 -5.332407470640e+03 1.824806388232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -18.841720 -18.813475 -18.812838 -18.807091 -18.722355 -14.224419 -14.056753 -14.040720 -14.017964 -10.025438 -10.005383 -10.001917 -9.997079 -9.991213 -9.965933 -9.947344 -9.944170 -9.942611 -9.936904 -9.935601 -1.122830 -1.018930 -0.994713 -0.966571 -0.963666 -0.916650 -0.831966 -0.829425 -0.769679 -0.757296 -0.751600 -0.726931 -0.673750 -0.645963 -0.602671 -0.589341 -0.565873 -0.553864 -0.546498 -0.529081 -0.511723 -0.503920 -0.484564 -0.481951 -0.469204 -0.465773 -0.450007 -0.444652 -0.427132 -0.421823 -0.414328 -0.410438 -0.399248 -0.379311 -0.372155 -0.358073 -0.356400 -0.345207 -0.342429 -0.339306 -0.317034 -0.286384 -0.280528 -0.270839 -0.270038 -0.261244 -0.249883 -0.242631 -0.238983 -0.223034 -0.205461 -0.185214 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2.938946 2.910458 2.568264 3.015613 2.777301 2.942527 2.797464 2.964379 2.920890 3.100136 2.967135 3.526398 3.827470 3.483569 3.140455 3.872855 4.918442 4.997469 5.035013 5.374119 5.344994 57.411350 57.397984 57.403282 57.413440 57.393885 57.403097 57.404382 57.395941 57.394073 57.395837 57.383870 80.066803 80.081837 80.078266 80.052845 105.851024 105.846967 105.840071 105.841370 105.846023 1.014489399398D+03 PT3903.400S 2018-04-15T14:46:42.000+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 29 30 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.254565 -0.434138 -0.175928 -0.192036 -0.201421 0.033096 0.067102 -0.421804 -0.624176 -0.227407 0.344738 -0.312950 0.133927 0.116146 -0.301464 0.010645 -0.362843 -0.232943 -0.206430 0.243672 0.289413 0.288363 0.302628 0.282947 0.247424 0.245380 0.386474 0.333025 0.326095 0.297027 0.00000 -14.22442 -14.05675 -14.04072 -14.01796 -10.02544 -10.00538 -10.00192 -9.99708 -9.99121 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13243 0.85923 0.95289 0.92408 0.95680 1.24559 1.19700 0.18349 0.42114 0.39225 1.13225 0.85954 0.94188 0.89769 1.15746 1.20936 1.10207 0.41701 0.42148 0.32825 1.13276 0.85881 0.99193 0.93100 0.88340 1.36612 1.03599 0.18778 0.44339 0.36404 1.13274 0.85885 0.98736 0.93846 1.14796 1.09356 1.05250 0.31511 0.30786 0.38009 1.13253 0.85919 0.97713 0.84050 1.28807 1.03830 1.05416 0.44524 0.30114 0.31457 1.15967 0.83046 0.89412 0.65717 0.94887 0.99617 0.96062 0.05915 0.16606 0.31199 1.15978 0.83022 0.89259 0.76918 0.86329 1.00721 1.02336 -0.06604 0.24280 0.20967 1.15913 0.83123 0.82789 0.70564 0.92720 1.12065 1.05516 0.14916 0.35605 0.28537 1.15909 0.83139 0.82033 0.72172 0.97891 1.06817 1.10278 0.24215 0.33216 0.39308 1.17445 0.81393 0.74450 0.65682 0.77731 0.86585 0.90719 0.01197 0.10578 0.15567 1.17442 0.81388 0.76048 0.39674 0.89035 0.92138 0.76336 -0.16358 -0.08899 0.18542 1.17431 0.81413 0.74343 0.53105 0.90127 0.86055 0.86272 0.05471 0.20779 0.15424 1.17437 0.81385 0.75999 0.43271 0.93024 0.78549 0.85826 -0.11290 -0.03680 0.21824 1.17441 0.81404 0.76934 0.30166 0.88836 0.85027 0.81123 0.01265 0.14443 0.10589 1.17438 0.81401 0.75461 0.57538 0.96448 0.89813 0.75142 0.17822 -0.01227 0.21119 1.17428 0.81421 0.76912 0.29213 0.84286 0.87799 0.84058 -0.05038 0.21590 0.18589 1.17438 0.81401 0.75670 0.56397 0.95235 0.91382 0.74741 0.15115 0.05985 0.21602 1.17444 0.81408 0.76042 0.54011 0.91476 0.94686 0.73218 -0.01995 0.13872 0.22306 1.17441 0.81414 0.75608 0.54404 0.92674 0.92353 0.75801 0.02772 0.05750 0.23036 1.17451 0.81458 0.79858 0.10327 0.83913 0.82474 0.82229 0.13593 0.09939 0.09907 0.50606 0.21079 0.50485 0.20707 0.50849 0.19587 0.50631 0.20778 0.51356 0.24146 0.51355 0.24075 0.47549 0.13745 0.48505 0.17578 0.48785 0.16964 0.49426 0.20457 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 29 30 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.264909 -0.466987 -0.195230 -0.214468 -0.250827 0.015722 0.067954 -0.417489 -0.649781 -0.213472 0.346538 -0.304196 0.176556 0.127727 -0.309554 0.037420 -0.349655 -0.224694 -0.212536 0.288511 0.283150 0.288080 0.295640 0.285913 0.244980 0.245705 0.387057 0.339170 0.342510 0.301165 0.00000 2.08439398e-01 5.75757984e-01 2.76542427e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5298 1.4634 7.0290 7.1993 -113.8339 -110.9651 -112.3650 -35.7655 -18.9334 2.8220 -1.4459 1.4229 0.0230 -35.7655 -18.9334 2.8220 -141.8763 -23.5113 -7.8332 14.6938 8.2325 114.0813 1.9508 35.7688 21.5123 -0.2298 -6853.9009 -1317.4790 -368.3935 -767.8361 -427.5190 -239.5571 -39.3063 11.8172 -10.9108 -1671.6986 -1404.9200 -263.1047 -61.4011 -6.4632 -48.5692 0 -1018.9311436 5.738E-9 3.941E-5 -1.0749847,1.0578864,0.0170984,-26.5907641,-14.0765172,2.0980617 C01 [X(C11H10N4O5)] 0.2084394 0.575758 2.7654243 @ -0.000003333 -0.000013748 -0.000026399 0.000007639 0.000005843 0.000048549 -0.000046756 0.000004854 0.000015937 0.000031495 -0.000098013 -0.000013420 0.000017190 0.000035320 0.000015478 0.000005889 0.000084043 -0.000020687 -0.000025152 0.000003736 -0.000004468 -0.000035960 -0.000019584 0.000020091 0.000076415 0.000041788 -0.000036298 -0.000029418 0.000039059 -0.000043257 -0.000023398 -0.000014064 0.000013845 0.000051248 -0.000048426 0.000000637 0.000052732 0.000189837 0.000002379 -0.000082957 0.000024079 -0.000034951 -0.000059846 0.000008910 -0.000027405 0.000077121 -0.000008937 0.000038941 0.000014798 -0.000096205 0.000002704 -0.000006635 -0.000037098 0.000004010 0.000056445 0.000014360 0.000011305 -0.000049892 -0.000055574 0.000024432 0.000012199 -0.000034853 0.000011238 0.000008894 0.000024487 0.000031007 0.000010222 0.000016180 0.000008689 -0.000014874 0.000018543 0.000003338 -0.000001331 -0.000006786 -0.000002085 0.000010210 0.000000108 0.000005267 -0.000034736 -0.000002810 -0.000039567 0.000012329 -0.000021525 -0.000026994 -0.000013524 -0.000040388 -0.000014426 -0.000017014 -0.000013136 0.000032109 268.14149999999984 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000287255 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H10N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.14149999999984 0 1 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15585.inp" -scrdir="/scratch/" chk=000287255-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 000287255 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 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000183 0.000059 0.099073 0.031120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.277531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1474.1805241329 220 520 220 72 72 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 30 30 30 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 0 0 268.14149999999984 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641417 0.000000 5.717510 7.359878 0.000000 4.182961 5.330586 2.274462 0.000000 4.993720 5.200628 10.678413 8.995278 0.000000 4.491077 6.112469 1.289170 1.297504 9.425659 0.000000 2.339153 3.061345 7.931681 6.188524 2.811976 6.663363 0.000000 3.612573 2.836348 8.971647 7.098755 2.370931 7.684915 1.383070 0.000000 5.925795 4.521883 11.271522 9.345576 2.335425 9.982603 3.616203 2.332458 0.000000 1.496673 3.725910 4.343826 2.717499 6.367730 3.079100 3.595250 4.676891 7.001718 0.000000 2.464010 4.784542 3.677814 2.864752 7.188162 2.540219 4.568818 5.691177 7.993623 1.536722 0.000000 2.390822 2.514458 4.893750 2.923693 6.397190 3.626233 3.625063 4.311846 6.507254 1.523994 2.577329 0.000000 3.806797 5.828942 2.384516 2.389036 8.611992 1.482462 5.965619 7.055182 9.355811 2.623760 1.425440 3.439302 0.000000 2.336156 1.399658 6.231189 4.260349 5.213015 4.952185 2.567202 3.010397 5.154387 2.341347 3.477827 1.361326 4.592693 0.000000 2.733066 5.188595 4.794805 4.270030 6.745048 3.802366 4.448487 5.578888 7.774350 2.541509 1.417068 3.480415 2.419143 3.980561 0.000000 1.425147 2.461483 6.697752 4.909079 4.110866 5.418112 1.303358 2.310183 4.641395 2.373910 3.467781 2.341140 4.812118 1.476402 3.632792 0.000000 4.916494 6.973554 2.737800 3.623116 9.491597 2.457583 6.993229 8.090210 10.347659 3.923639 2.489025 4.716719 1.416037 5.788903 2.819043 5.932003 0.000000 4.126359 6.428180 4.985081 5.062888 7.817809 4.278101 5.734723 6.820670 8.922475 3.856957 2.468853 4.731548 2.797541 5.297902 1.410685 5.004425 2.434413 0.000000 5.046269 7.230910 4.138946 4.810099 9.140694 3.759578 6.896185 7.988192 10.152798 4.406707 2.871236 5.247662 2.437679 6.082679 2.452602 6.011709 1.405110 1.414894 0.000000 4.748145 4.163664 10.286767 8.462480 1.256000 9.006491 2.409796 1.415396 1.399521 5.961475 6.901552 5.712450 8.300447 4.423578 6.619199 3.594185 9.266110 7.775677 9.034531 0.000000 2.101731 4.391117 4.039210 2.340630 6.946020 2.875541 4.220792 5.320681 7.616242 1.104828 2.183088 2.181301 2.852657 3.063338 3.348008 3.076395 4.216653 4.560796 4.915574 6.574990 0.000000 3.431348 2.983260 4.490125 2.489814 7.403716 3.322572 4.668427 5.228585 7.319057 2.296457 3.026398 1.088738 3.466899 2.218841 4.087754 3.406083 4.709422 5.170339 5.435510 6.642251 2.705605 0.000000 2.284352 4.800502 5.764179 4.949769 5.700982 4.688452 3.578719 4.713476 6.844320 2.694657 2.157531 3.547461 3.407266 3.664082 1.092600 2.999260 3.910829 2.177467 3.443138 5.647790 3.585035 4.364056 0.000000 5.891422 7.815315 2.356164 3.888593 10.558619 2.615089 8.016274 9.100549 11.367059 4.786321 3.461534 5.496610 2.163960 6.663410 3.911365 6.911698 1.093029 3.439578 2.188327 10.307178 4.928713 5.321864 5.002850 0.000000 4.708848 6.952623 6.053582 6.137499 7.749518 5.373070 5.994580 7.023818 8.974783 4.710833 3.451411 5.541388 3.892476 5.912193 2.169338 5.469775 3.428966 1.095008 2.180963 7.823922 5.471573 6.057926 2.500727 4.353282 0.000000 6.098547 8.234738 4.781159 5.759842 10.000984 4.627268 7.877349 8.950193 11.059891 5.500861 3.965538 6.311545 3.431749 7.128723 3.446344 7.047047 2.170247 2.185539 1.094305 9.944475 5.991740 6.453613 4.350946 2.528905 2.521979 0.000000 4.325735 0.988367 7.234877 5.204553 6.161604 6.048947 4.033624 3.800020 5.308572 4.095112 5.071171 2.663928 5.926824 1.989686 5.613936 3.310764 7.060302 6.780874 7.433247 5.087765 4.702336 2.751828 5.386493 7.808777 7.374740 8.416171 0.000000 3.952575 2.068952 8.883139 6.917718 3.277721 7.596597 2.095687 1.028528 2.507583 4.736752 5.795489 4.042382 7.079075 2.681166 5.825990 2.533273 8.153944 7.072495 8.149804 2.136618 5.401048 4.814796 5.080264 9.118724 7.353868 9.124123 2.959423 0.000000 6.785387 5.534550 12.225133 10.325058 2.540566 10.937551 4.448913 3.256683 1.016504 7.930501 8.886518 7.498775 10.267904 6.151306 8.585792 5.558287 11.223552 9.687681 10.960765 2.063131 8.536644 8.326808 7.611691 12.259469 9.660903 11.837824 6.308877 3.519295 0.000000 6.106488 4.091942 11.176963 9.166890 3.260024 9.891874 3.922961 2.548522 1.017915 7.012473 8.071998 6.314014 9.375799 4.957307 7.987927 4.733850 10.420455 9.170847 10.327059 2.143452 7.612144 7.014670 7.141209 11.400368 9.309059 11.259203 4.755565 2.304181 1.753359 0.000000 C11H10N4O5 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 0 0 268.14149999999984 AuxInfo=1/0/N:18,19,15,17,12,11,13,14,10,16,20,9,7,8,6,2,5,3,4,1/E:(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,13.2,17.1,18.1,19.1/rA:30OOO1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3s4;;s7;;s1;s10;s10;s6s11;s2s12;s11;s1s7s14;s13;s15;s17s18;s5s8s9;s10;s12;s15;s17;s18;s19;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7756194 0.1508919 0.1342215 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= 9870 NPrTT= 51810 LenC2= 8274 LenP2D= 26880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.48D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1018.44433300228 -1018.49095077760 -0.046617775320 -1016.04603213930 2.444918638301 -1018.60704882457 -2.561016685264 -1016.81486935078 1.792179473789 -1018.86222176172 -2.047352410942 -1018.82799950639 0.034222255327 -1018.80149557621 0.026503930178 -1018.92873322466 -0.127237648450 -1018.93056850900 -0.001835284339 -1018.93094853692 -0.000380027912 -1018.93108170858 -0.000133171664 -1018.93109340303 -0.000011694446 -1018.93108952998 0.000003873049 -1018.93100293934 0.000086590635 -1018.93109670782 -0.000093768481 -1018.93110174120 -0.000005033379 -1018.93110258504 -0.000000843841 -1018.93110269423 -0.000000109184 -1018.93110271855 -0.000000024327 -1018.93110272287 -0.000000004321 -1018.93110272361 -0.000000000733 -1018.93110272372 -0.000000000116 -1018.93110272372 0.000000000000 -1018.93110272 24 1.014489530773e+03 -5.332407573092e+03 1.824806415463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906148. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 1.00D+03 1.86D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 8.22D+02 7.68D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 1.96D+00 1.60D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 2.02D-03 3.57D-03. 82 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 5.92D-07 6.57D-05. 21 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 3.96D-11 7.63D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 5.21D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.118 11.304 168.128 0.412 -0.614 92.523 614.704 52.767 365.514 0.909 -0.062 164.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2036.800S 2018-04-15T14:55:20.000+02:00 -18.84172 -18.81347 -18.81283 -18.80711 -18.72236 -14.22442 -14.05675 -14.04072 -14.01796 -10.02544 -10.00538 -10.00192 -9.99708 -9.99121 -9.96593 -9.94735 -9.94416 -9.94261 -9.93690 -9.93559 -1.12283 -1.01893 -0.99472 -0.96657 -0.96367 -0.91665 -0.83196 -0.82942 -0.76968 -0.75729 -0.75160 -0.72693 -0.67375 -0.64596 -0.60267 -0.58934 -0.56587 -0.55386 -0.54650 -0.52908 -0.51172 -0.50392 -0.48456 -0.48196 -0.46920 -0.46577 -0.45001 -0.44465 -0.42713 -0.42182 -0.41433 -0.41044 -0.39925 -0.37931 -0.37216 -0.35807 -0.35640 -0.34521 -0.34243 -0.33931 -0.31704 -0.28639 -0.28053 -0.27083 -0.27004 -0.26124 -0.24988 -0.24263 -0.23898 -0.22303 -0.20546 -0.18522 -0.15017 -0.08221 -0.07075 -0.06105 -0.01408 0.01004 0.02169 0.04014 0.04376 0.04852 0.06629 0.08371 0.09756 0.09938 0.10926 0.11654 0.11818 0.12563 0.13026 0.13534 0.13991 0.15313 0.15826 0.16736 0.17348 0.18498 0.20018 0.20354 0.21796 0.22739 0.23197 0.23722 0.24659 0.25584 0.26211 0.27313 0.27871 0.29141 0.30298 0.31013 0.31213 0.31557 0.32118 0.33213 0.33882 0.34399 0.35281 0.35527 0.36617 0.37326 0.37806 0.38354 0.39188 0.40106 0.40227 0.41021 0.41525 0.44017 0.45456 0.45588 0.46736 0.47077 0.47537 0.48192 0.48578 0.49012 0.51443 0.51799 0.53649 0.54047 0.55588 0.56776 0.57681 0.58542 0.58925 0.60167 0.61760 0.63110 0.64036 0.64750 0.65573 0.67805 0.68813 0.69433 0.69871 0.71860 0.73408 0.73876 0.77160 0.78745 0.79608 0.80434 0.82071 0.84641 0.84997 0.86860 0.88867 0.89262 0.90353 0.93381 0.94485 0.95806 0.96211 0.98220 0.99006 0.99463 1.00400 1.04318 1.06932 1.08535 1.11970 1.12780 1.15332 1.22750 1.23336 1.24723 1.30286 1.33073 1.34413 1.36748 1.39854 1.44775 1.48492 1.57145 1.65868 1.66467 1.73386 1.78705 22.24112 22.35272 22.35486 22.50391 22.53307 22.54550 22.58188 22.63343 22.65618 22.68697 22.74529 31.33023 31.42935 31.44486 31.53320 41.44441 41.45691 41.53985 41.54435 41.55194 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 29 30 O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H -0.264861 -0.466968 -0.195230 -0.214474 -0.250822 0.015755 0.067865 -0.417444 -0.649775 -0.213815 0.346678 -0.304142 0.176401 0.127736 -0.309705 0.037557 -0.349501 -0.224686 -0.212501 0.288493 0.283199 0.288084 0.295686 0.285895 0.245000 0.245695 0.387059 0.339157 0.342506 0.301156 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 18 19 20 O O O O O N N N N C C C C C C C C C C C -0.264861 -0.079909 -0.195230 -0.214474 -0.250822 0.015755 0.067865 -0.078286 -0.006113 0.069384 0.346678 -0.016058 0.176401 0.127736 -0.014018 0.037557 -0.063606 0.020314 0.033194 0.288493 0.00000 -1.64065193e-01 -9.65521144e-01 2.65779331e+00 3.04117716e+02 1.13044345e+01 1.68127645e+02 4.12156689e-01 -6.13916601e-01 9.25232744e+01 -8.6942 -3.6992 -0.0007 -0.0007 -0.0004 6.1907 21.7446 30.2123 31.7617 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 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|A|A|A|A|A|A 21.6042 30.1322 31.7156 63.3126 73.5223 105.1772 107.8672 141.6931 166.6723 201.9179 231.8557 242.0189 274.8158 276.3118 302.5937 349.8994 356.3729 363.9125 392.1523 404.5417 413.6949 432.6586 481.9113 493.7903 521.4475 560.5962 598.5410 608.0253 625.3831 643.1879 660.0914 669.3897 675.5478 707.5315 717.4214 745.9037 766.2846 787.7598 790.2632 808.2510 827.9204 899.1647 904.0754 931.8385 983.6561 1008.2978 1019.4852 1037.2881 1044.2787 1060.7939 1066.2373 1136.3444 1152.4068 1153.9107 1172.0982 1184.5681 1207.4298 1213.7812 1232.9670 1263.3538 1298.9337 1302.3308 1363.8884 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