Gaussian 09 GINC-KIMIK2033 CBGUSER 000288562 EM64L-G09RevD.01 14-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 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12410.inp" -scrdir="/scratch/" chk=000288562.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 000288562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 14 14 15 15 16 9 13 9 13 24 10 13 25 6 7 17 18 8 19 20 9 10 11 12 21 14 22 15 23 16 26 16 27 28 1.211 1.2139 1.4434 1.4103 1.0311 1.4016 1.429 1.0224 1.5392 1.4996 1.1083 1.1141 1.5041 1.1074 1.1129 1.4714 1.358 1.4029 1.4039 1.0977 1.3979 1.0873 1.3967 1.0893 1.3981 1.0886 1.399 1.0889 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 6 6 11 1 1 3 4 4 7 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 24 24 13 25 25 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 11 12 12 3 7 7 7 21 21 14 22 22 15 23 23 3 4 4 16 26 26 16 27 27 15 28 28 125.0381 117.9596 117.0024 122.2329 120.5046 117.2625 111.2282 109.9949 109.2738 111.1627 109.442 105.5689 110.5397 110.2377 109.36 110.9778 110.2926 105.3019 116.4124 122.4194 121.1673 120.4033 120.0189 119.577 116.7091 128.5787 114.7121 121.5062 115.9126 122.581 120.0795 120.1327 119.7876 120.1013 119.903 119.9956 124.049 120.6092 115.3418 120.2397 119.8228 119.9374 120.2257 119.8334 119.9409 119.7766 120.1371 120.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 13 13 24 24 9 9 24 24 13 13 25 25 10 10 25 25 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 19 19 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 1 7 1 7 2 4 2 4 7 21 7 21 2 3 2 3 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 11 12 11 12 11 12 1 3 1 3 4 21 4 21 14 22 14 22 15 23 15 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -179.7079 0.2043 0.2699 -179.8179 -179.9947 0.039 0.0274 -179.939 -0.209 179.8854 179.6821 -0.2235 179.9797 -0.0527 0.0852 -179.9472 178.3103 55.2448 -60.0749 54.7042 -68.3613 176.319 -60.7513 176.1832 60.8634 74.4717 -105.1769 -162.5904 17.761 -46.3678 133.9836 -96.4052 83.2677 26.2293 -154.0978 142.5322 -37.7949 -0.2155 179.8848 179.4378 -0.4619 -179.8893 0.0099 0.4785 -179.6222 179.8139 -0.3613 0.1396 179.9644 -179.7799 0.3213 -0.1044 179.9969 -0.1032 179.839 -179.9286 0.0136 0.0325 -179.8986 179.9311 0.0001 0.0305 179.9482 -179.9116 0.006 0.0048 -179.9128 179.9358 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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= 7260 NPrTT= 37500 LenC2= 6407 LenP2D= 21494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.04D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00258 0.00642 0.01208 0.01324 0.01413 0.01446 0.01515 0.01519 0.01982 0.02054 0.02076 0.02090 0.02105 0.02109 0.02116 0.02123 0.02146 0.02208 0.04005 0.04216 0.04353 0.04490 0.05367 0.05448 0.09089 0.09408 0.12696 0.12851 0.14664 0.15988 0.15999 0.16000 0.16001 0.16006 0.16030 0.16064 0.20106 0.21990 0.22003 0.22141 0.22277 0.22519 0.23435 0.24229 0.24816 0.25028 0.26113 0.26565 0.28678 0.32024 0.32158 0.32223 0.32747 0.32851 0.33230 0.33850 0.34007 0.34810 0.34937 0.34969 0.35032 0.35106 0.35699 0.39174 0.40663 0.41620 0.41650 0.42765 0.43841 0.44326 0.45240 0.45844 0.45951 0.47792 0.51849 0.81579 0.94693 RFO step: Lambda=-3.03296878D-08. 1 2 0.00069924 0.00000021 0.00000012 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D68 D69 2.39238 2.37923 2.69714 2.65284 1.93746 2.63601 2.66281 1.92998 2.95542 2.85567 2.09088 2.09047 2.87412 2.09084 2.08856 2.78909 2.59974 2.68009 2.68356 2.06691 2.67257 2.07422 2.66888 2.07376 2.67152 2.07148 2.67424 2.07124 2.07088 2.23162 2.03045 2.02110 2.15912 2.11482 2.00923 1.96931 1.90761 1.88194 1.92665 1.90176 1.87361 1.94809 1.90016 1.88149 1.92921 1.92377 1.87914 2.06213 2.15535 2.06571 2.11767 2.09733 2.06783 2.09360 2.18609 2.00348 2.13876 2.01951 2.12492 2.10995 2.08385 2.08935 2.10901 2.08074 2.09339 2.16815 2.14739 1.96765 2.09607 2.09283 2.09428 2.09726 2.09230 2.09362 2.08625 2.09843 2.09849 3.13285 -0.00407 -0.00324 -3.14016 3.14135 -0.00102 -0.00573 3.13509 0.00364 -3.13636 3.13923 -0.00077 -3.14082 0.00153 0.00644 -3.13439 -3.06279 1.08602 -0.94773 1.06969 -1.06469 -3.09844 -0.96172 -3.09610 1.15334 1.25509 -1.88782 -2.88801 0.25228 -0.83459 2.30569 -1.75230 1.36037 0.36530 -2.80522 2.44059 -0.72993 0.01253 -3.13402 -3.12783 0.00881 3.13392 -0.00936 -0.00898 3.13092 3.11308 -0.03725 -0.00007 3.13279 -3.11344 0.03971 0.00005 -3.12999 -0.00118 3.13548 -3.13402 0.00265 0.00122 -3.13512 3.13118 -0.00516 0.00244 3.13853 -3.13422 0.00187 -0.00246 -3.13855 3.13388 -0.00221 0.00002 0.00005 0.00000 -0.00006 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 -0.00012 0.00001 -0.00010 0.00002 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00011 0.00010 -0.00003 0.00004 -0.00001 -0.00011 0.00008 -0.00003 0.00003 -0.00002 0.00007 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00006 -0.00002 -0.00008 0.00009 -0.00001 0.00005 0.00007 -0.00012 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00005 -0.00006 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00025 0.00011 0.00015 0.00001 -0.00003 -0.00005 0.00007 0.00005 -0.00005 0.00005 -0.00011 -0.00001 -0.00001 0.00001 0.00005 0.00006 0.00026 0.00026 0.00023 0.00025 0.00025 0.00022 0.00014 0.00014 0.00012 0.00029 0.00044 0.00033 0.00048 0.00042 0.00057 0.00074 0.00072 0.00075 0.00072 0.00079 0.00076 -0.00015 0.00000 -0.00029 -0.00014 -0.00003 -0.00014 0.00012 0.00001 -0.00003 -0.00006 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00007 0.00003 0.00005 0.00002 0.00003 0.00000 -0.00005 -0.00003 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00002 0.00000 0.00009 -0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00007 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00010 0.00000 0.00010 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00004 0.00000 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 -0.00007 -0.00001 0.00008 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00012 0.00007 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00012 -0.00007 0.00001 -0.00002 -0.00012 0.00009 -0.00001 0.00018 -0.00008 0.00019 -0.00007 -0.00013 -0.00003 -0.00014 -0.00004 0.00010 0.00007 0.00008 0.00012 0.00009 0.00010 0.00012 0.00009 0.00010 0.00028 0.00036 0.00026 0.00034 0.00024 0.00032 -0.00058 -0.00054 -0.00053 -0.00049 -0.00058 -0.00054 0.00020 0.00011 0.00013 0.00004 -0.00025 0.00003 -0.00018 0.00010 0.00003 0.00008 -0.00001 0.00004 -0.00005 -0.00004 -0.00001 0.00000 0.00011 0.00003 0.00006 -0.00003 -0.00007 0.00003 -0.00008 0.00002 -0.00018 -0.00005 -0.00010 0.00003 0.00017 0.00003 0.00007 -0.00007 0.00002 0.00010 0.00005 -0.00020 0.00000 -0.00010 0.00004 0.00000 0.00005 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00012 0.00005 -0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00009 -0.00011 0.00020 -0.00005 0.00010 -0.00005 -0.00014 0.00007 0.00000 0.00003 -0.00001 0.00005 0.00005 0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00014 0.00007 0.00007 0.00001 0.00011 -0.00012 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00009 -0.00018 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00029 0.00023 0.00008 0.00002 -0.00005 -0.00017 0.00016 0.00004 0.00013 -0.00003 0.00008 -0.00008 -0.00014 -0.00002 -0.00009 0.00003 0.00036 0.00033 0.00031 0.00037 0.00034 0.00032 0.00027 0.00024 0.00022 0.00057 0.00080 0.00059 0.00082 0.00066 0.00089 0.00017 0.00018 0.00022 0.00024 0.00021 0.00022 0.00005 0.00011 -0.00016 -0.00010 -0.00029 -0.00011 -0.00006 0.00011 -0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00009 0.00003 0.00007 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00014 -0.00003 -0.00007 0.00003 0.00011 0.00000 0.00006 -0.00005 2.39240 2.37933 2.69719 2.65264 1.93746 2.63591 2.66285 1.92998 2.95547 2.85564 2.09085 2.09047 2.87409 2.09083 2.08857 2.78897 2.59979 2.68008 2.68351 2.06692 2.67253 2.07420 2.66887 2.07375 2.67151 2.07147 2.67419 2.07123 2.07087 2.23153 2.03034 2.02130 2.15907 2.11492 2.00918 1.96918 1.90768 1.88194 1.92668 1.90174 1.87366 1.94814 1.90018 1.88145 1.92920 1.92373 1.87915 2.06213 2.15538 2.06568 2.11764 2.09735 2.06784 2.09346 2.18616 2.00355 2.13876 2.01962 2.12480 2.10995 2.08384 2.08937 2.10899 2.08076 2.09338 2.16824 2.14720 1.96774 2.09607 2.09283 2.09428 2.09727 2.09228 2.09363 2.08625 2.09842 2.09850 3.13314 -0.00384 -0.00316 -3.14014 3.14130 -0.00119 -0.00557 3.13513 0.00377 -3.13639 3.13931 -0.00085 -3.14096 0.00152 0.00635 -3.13436 -3.06242 1.08636 -0.94741 1.07006 -1.06435 -3.09812 -0.96145 -3.09586 1.15356 1.25566 -1.88701 -2.88741 0.25310 -0.83393 2.30658 -1.75214 1.36055 0.36552 -2.80498 2.44079 -0.72971 0.01258 -3.13391 -3.12799 0.00871 3.13363 -0.00947 -0.00904 3.13104 3.11307 -0.03723 -0.00009 3.13279 -3.11345 0.03966 0.00005 -3.13002 -0.00109 3.13551 -3.13395 0.00265 0.00118 -3.13511 3.13117 -0.00512 0.00230 3.13850 -3.13430 0.00190 -0.00234 -3.13854 3.13394 -0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.002958 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.905039e-08 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 10 11 11 12 12 14 14 15 15 16 9 13 9 13 24 10 13 25 6 7 17 18 8 19 20 9 10 11 12 21 14 22 15 23 16 26 16 27 28 1.266 1.259 1.4273 1.4038 1.0253 1.3949 1.4091 1.0213 1.5639 1.5112 1.1064 1.1062 1.5209 1.1064 1.1052 1.4759 1.3757 1.4182 1.4201 1.0938 1.4143 1.0976 1.4123 1.0974 1.4137 1.0962 1.4151 1.0961 1.0959 -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 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 9 9 13 10 10 13 6 6 6 7 7 17 5 5 5 8 8 19 5 5 9 6 6 11 1 1 3 4 4 7 8 8 14 8 8 15 2 2 3 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 24 24 13 25 25 7 17 18 17 18 18 8 19 20 19 20 20 9 10 10 11 12 12 3 7 7 7 21 21 14 22 22 15 23 23 3 4 4 16 26 26 16 27 27 15 28 28 127.8623 116.3364 115.8006 123.7083 121.1704 115.1205 112.8333 109.2978 107.8271 110.3892 108.9626 107.3498 111.6174 108.8709 107.8012 110.5357 110.2241 107.6666 118.1511 123.4924 118.3564 121.3337 120.1682 118.4779 119.9546 125.2538 114.791 122.5417 115.7092 121.749 120.8913 119.3957 119.7111 120.8371 119.2174 119.9421 124.2256 123.0362 112.7381 120.0961 119.9101 119.9932 120.1639 119.8801 119.9553 119.5335 120.2311 120.2347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 13 13 24 24 9 9 24 24 13 13 25 25 10 10 25 25 7 7 7 17 17 17 18 18 18 6 6 17 17 18 18 5 5 19 19 20 20 5 5 10 10 5 5 9 9 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 1 7 1 7 2 4 2 4 7 21 7 21 2 3 2 3 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 11 12 11 12 11 12 1 3 1 3 4 21 4 21 14 22 14 22 15 23 15 23 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 179.4988 -0.2335 -0.1855 -179.9178 179.9861 -0.0582 -0.3281 179.6276 0.2086 -179.7001 179.8648 -0.044 -179.9557 0.0879 0.3692 -179.5871 -175.4847 62.2246 -54.3008 61.2888 -61.002 -177.5274 -55.1024 -177.3932 66.0814 71.9112 -108.1639 -165.4706 14.4544 -47.8185 132.1065 -100.3997 77.9432 20.9299 -160.7272 139.8354 -41.8217 0.7177 -179.5664 -179.2112 0.5047 179.5605 -0.5362 -0.5147 179.3886 178.3661 -2.1343 -0.004 179.4956 -178.3867 2.2751 0.003 -179.3352 -0.0678 179.6499 -179.5659 0.1518 0.0698 -179.6291 179.4033 -0.2956 0.1397 179.8244 -179.5777 0.107 -0.1408 -179.8255 179.5579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.582277 0.000000 2.262958 2.319409 0.000000 4.058803 2.298291 2.399172 0.000000 2.920589 5.586292 3.816074 3.799128 0.000000 3.296092 6.304648 4.468638 4.658178 1.539240 0.000000 2.419420 4.086948 2.454358 2.407923 1.499563 2.507879 0.000000 4.461514 7.774187 5.897859 6.032975 2.501227 1.504095 3.832136 0.000000 1.210981 3.647470 1.443361 2.852688 2.525182 3.183475 1.471363 4.540525 0.000000 3.609334 3.575594 2.781604 1.401633 2.505249 3.462622 1.357984 4.740466 2.465198 0.000000 5.734751 8.571098 6.915808 6.634483 3.393513 2.523117 4.688199 1.402883 5.638976 5.304476 0.000000 4.630517 8.537007 6.456649 6.973222 3.269174 2.519101 4.616966 1.403860 5.031102 5.718094 2.425514 0.000000 3.581453 1.213936 1.410289 1.428976 4.372925 5.127694 2.873920 6.582872 2.531702 2.478525 7.399020 7.346105 0.000000 6.875378 9.934836 8.221482 7.981169 4.597482 3.806705 5.982559 2.426508 6.894454 6.625852 1.397884 2.796465 8.751658 0.000000 5.986776 9.904410 7.839069 8.263134 4.505716 3.803314 5.925991 2.426629 6.407025 6.959547 2.796845 1.396739 8.705984 2.419611 0.000000 6.985522 10.539391 8.628985 8.710702 5.055768 4.309187 6.511465 2.805105 7.225465 7.354529 2.424271 2.423954 9.336514 1.398052 1.399028 0.000000 3.979684 6.087983 4.602366 4.043698 1.108252 2.182676 2.162604 2.712161 3.453626 2.651498 3.180085 3.615705 4.902981 4.305505 4.634825 4.924128 0.000000 2.737278 6.038794 4.076606 4.472431 1.114087 2.177736 2.145236 2.751380 2.702732 3.292753 3.831198 3.023570 4.844001 4.826580 4.214795 4.987176 1.769798 0.000000 3.891056 6.135972 4.594724 4.426211 2.185130 1.107380 2.730400 2.163604 3.538844 3.317765 2.665224 3.403353 5.021450 4.044119 4.562625 4.820714 2.581064 3.100049 0.000000 2.673330 6.164089 4.146473 4.877309 2.177939 1.112860 2.756801 2.159117 2.879864 3.888128 3.364289 2.698573 5.036829 4.529266 4.059852 4.809423 3.098424 2.512531 1.764993 0.000000 4.557973 4.421387 3.876858 2.124648 2.774033 3.693046 2.157399 4.757834 3.480885 1.097669 5.040110 5.862845 3.436664 6.308689 6.980965 7.176135 2.473865 3.656363 3.420262 4.372711 0.000000 6.002613 8.258895 6.843958 6.235398 3.516339 2.733320 4.599051 2.163746 5.700338 4.952598 1.087308 3.413143 7.132486 2.155569 3.884140 3.407289 3.154392 4.212560 2.454133 3.683958 4.539246 0.000000 3.952985 8.190635 5.987687 6.856748 3.295994 2.723056 4.464215 2.163862 4.572308 5.708596 3.413355 1.089345 7.029340 3.885809 2.158445 3.410510 3.897806 2.805890 3.737359 2.523539 6.042879 4.314888 0.000000 2.477005 2.559614 1.031123 3.329471 4.645526 5.184203 3.392945 6.580762 2.131213 3.812724 7.686664 6.999056 2.091077 8.963221 8.381440 9.272693 5.511257 4.765709 5.366681 4.681137 4.907723 7.685152 6.405314 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6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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0.16855 0.52006 0.25343 0.51963 0.25202 0.51981 0.24859 1.3212 3.5979 1.2870 4.0431 -106.6086 -84.3534 -95.6788 -4.6359 -1.7823 1.5712 -11.0616 11.1935 -0.1319 -4.6359 -1.7823 1.5712 168.8021 25.5903 4.5753 -18.4119 -4.8225 31.1896 -19.7046 -3.6990 8.1429 -15.0010 -6886.2775 -687.3645 -206.4158 82.6394 -41.0361 -46.5159 -15.9185 -8.8481 -23.2370 -944.9129 -1128.4496 -155.7821 21.8648 -13.5603 8.4943 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687058 0.000000 2.333291 2.354595 0.000000 4.093131 2.346299 2.342103 0.000000 2.934878 5.686883 3.830963 3.833554 0.000000 3.302796 6.447004 4.518205 4.751432 1.563941 0.000000 2.436818 4.175887 2.445814 2.429593 1.511157 2.561976 0.000000 4.413675 7.928879 5.938314 6.162439 2.551806 1.520919 3.900379 0.000000 1.265991 3.691537 1.427266 2.829754 2.562516 3.244538 1.475922 4.586678 0.000000 3.635561 3.625577 2.729142 1.394914 2.543742 3.564160 1.375722 4.886296 2.449431 0.000000 5.741866 8.838751 7.036528 6.888270 3.500324 2.562812 4.842736 1.418240 5.754448 5.568129 0.000000 4.505504 8.605066 6.426702 7.021879 3.282645 2.549629 4.620291 1.420077 5.011355 5.789804 2.438989 0.000000 3.659923 1.259037 1.403821 1.409101 4.427892 5.227936 2.916965 6.694477 2.543092 2.472448 7.614945 7.378396 0.000000 6.860607 10.199104 8.332419 8.236948 4.705012 3.863712 6.131413 2.463964 7.000029 6.890289 1.414265 2.821673 8.963149 0.000000 5.860818 9.994885 7.821188 8.347348 4.543189 3.853026 5.954996 2.463201 6.399878 7.069161 2.820476 1.412308 8.760694 2.444080 0.000000 6.915056 10.724330 8.679821 8.890791 5.135947 4.371880 6.607621 2.851317 7.279399 7.551871 2.450281 2.450666 9.476776 1.413708 1.415145 0.000000 3.997739 6.172159 4.599019 4.061109 1.106448 2.194053 2.161681 2.805492 3.479306 2.672213 3.342014 3.686680 4.936963 4.481754 4.743218 5.078732 0.000000 2.752813 6.131503 4.100703 4.488429 1.106231 2.174620 2.143309 2.733222 2.747530 3.306996 3.855119 2.960361 4.893920 4.844571 4.164582 4.974914 1.782686 0.000000 3.969026 6.358622 4.715564 4.583927 2.188476 1.106424 2.822753 2.172091 3.656589 3.462269 2.683399 3.443969 5.194931 4.087127 4.621482 4.882289 2.521718 3.085080 0.000000 2.642468 6.225223 4.139416 4.886055 2.173541 1.105219 2.743708 2.167231 2.885699 3.906870 3.381626 2.744431 5.062835 4.572240 4.120346 4.871012 3.087894 2.517457 1.785467 0.000000 4.577028 4.459017 3.819704 2.113246 2.804673 3.802533 2.161592 4.942947 3.464447 1.093761 5.363226 5.977292 3.418397 6.641511 7.145875 7.438152 2.486709 3.658197 3.551725 4.401787 0.000000 6.065339 8.605260 7.025248 6.571629 3.652534 2.769519 4.810847 2.178158 5.867439 5.291464 1.097629 3.434905 7.421317 2.178003 3.918075 3.442491 3.334490 4.272674 2.451082 3.687472 4.946148 0.000000 3.768758 8.169297 5.890247 6.815663 3.270306 2.743771 4.401030 2.177670 4.489057 5.696459 3.433161 1.097389 6.979572 3.919022 2.178535 3.444263 3.926676 2.718188 3.778352 2.573173 6.069041 4.341170 0.000000 2.520537 2.560928 1.025259 3.267213 4.646098 5.210233 3.369991 6.585195 2.094425 3.754385 7.764847 6.930563 2.067543 9.027262 8.317036 9.274509 5.499108 4.778898 5.471400 4.655646 4.844756 7.824046 6.272381 0.000000 5.113635 2.532441 3.258109 1.021299 4.654505 5.566597 3.351110 6.942610 3.850896 2.112715 7.535833 7.882864 2.061671 8.880395 9.175486 9.625587 4.705428 5.358610 5.276988 5.789163 2.400597 7.107958 7.746221 4.097985 0.000000 7.857111 10.949872 9.198176 8.905094 5.552663 4.740268 6.940790 3.453635 7.908383 7.560396 2.178951 3.917832 9.728449 1.096179 3.439017 2.179343 5.186258 5.785969 4.779251 5.510112 7.185574 2.504883 5.015163 9.936584 9.465938 0.000000 6.255088 10.610689 8.362775 9.087015 5.308374 4.725416 6.662901 3.453046 6.946465 7.849462 3.916510 2.176765 9.395722 3.438415 1.096055 2.180127 5.585220 4.752917 5.578866 4.835503 8.000781 5.014099 2.506088 8.766153 9.954806 4.346541 0.000000 7.939527 11.806279 9.750563 9.958477 6.192642 5.467723 7.676583 3.947175 8.342728 8.608921 3.444486 3.444393 10.556410 2.181632 2.182966 1.095862 6.084618 5.977314 5.958912 5.946540 8.458327 4.348397 4.350176 10.331388 10.680824 2.513440 2.514248 0.000000 1.7785041 0.2011814 0.1855478 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= 180 180 180 180 180 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 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= 7260 NPrTT= 37500 LenC2= 6381 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.170292440401 -722.898876907923 0.271415532478 -723.420348902254 -0.521471994331 -723.508733541652 -0.088384639399 -723.528502986296 -0.019769444644 -723.534405023559 -0.005902037263 -723.535062331501 -0.000657307942 -723.535091919114 -0.000029587613 -723.535098668897 -0.000006749783 -723.535151783454 -0.000053114557 -723.535151004231 0.000000779223 -723.535152134117 -0.000001129887 -723.535152124935 0.000000009183 -723.535152166540 -0.000000041606 -723.535152168762 -0.000000002222 -723.535152168838 -0.000000000075 -723.535152168863 -0.000000000025 -723.535152168852 0.000000000011 -723.535152169 18 7.206758913769e+02 -3.675076138503e+03 1.236900105073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.19809433e-01 1.41550367e+00 5.06348873e-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 8 8 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 1 0.045160028 -0.065937007 -0.008879209 -0.066704524 0.001158498 -0.012800142 0.003916175 0.020802510 0.006459542 0.013535167 -0.009867510 -0.000847041 0.000253980 -0.002519637 0.009586921 -0.000837947 -0.004985041 -0.011438638 0.011322576 -0.010145397 0.003682077 -0.008537134 0.000303688 -0.007519927 -0.050421050 0.052048069 0.004079981 -0.017514746 0.010825917 0.000172950 -0.000327196 0.003026409 0.000249398 -0.002241253 -0.004459409 0.001079314 0.048709270 0.003216507 0.010544166 0.005749729 0.009636643 0.000568667 0.004826809 -0.009522714 0.002930075 0.009831176 -0.000381163 0.001995837 -0.001021075 0.000868212 -0.002184941 -0.000219870 0.002464758 -0.004182544 0.000137087 0.002017905 0.003066982 0.000358347 0.001978845 0.004485593 -0.000538328 -0.002815914 -0.000291600 -0.003621642 0.005196931 -0.002039673 -0.003237608 -0.003920018 -0.000763882 0.003128957 0.004901172 0.001989717 -0.002852864 -0.003915839 -0.001671224 0.003101920 0.004300572 -0.000116007 0.002472936 -0.004194357 0.000897689 0.005571080 -0.000082631 0.000945918 0.066704524 0.015941556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.547870782251 -723.547912507611 -0.000041725360 -723.547911817128 0.000000690483 -723.547912703986 -0.000000886858 -723.547912715741 -0.000000011755 -723.547912729692 -0.000000013952 -723.547912730322 -0.000000000629 -723.547912730314 0.000000000008 -723.547912730351 -0.000000000037 -723.547912730 9 7.200398867317e+02 -3.654518794853e+03 1.226956266841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760499 -18.755476 -14.078999 -14.062906 -10.060015 -10.027046 -9.985922 -9.940437 -9.915401 -9.913279 -9.905366 -9.904349 -9.903788 -9.903655 -9.902695 -9.900777 -0.997859 -0.964620 -0.908012 -0.859263 -0.777512 -0.758908 -0.708514 -0.671487 -0.661851 -0.635737 -0.618258 -0.586595 -0.543878 -0.527379 -0.522592 -0.514957 -0.484272 -0.457946 -0.437811 -0.432494 -0.415556 -0.409061 -0.391172 -0.383334 -0.376193 -0.371918 -0.369912 -0.361389 -0.354509 -0.342485 -0.328388 -0.312737 -0.309807 -0.295292 -0.291891 -0.254067 -0.249919 -0.226459 -0.224180 -0.223515 -0.213154 -0.087900 -0.046893 -0.036190 -0.033990 0.022752 0.046456 0.067710 0.081435 0.090022 0.092713 0.104853 0.111058 0.120758 0.131059 0.136120 0.139500 0.141856 0.152330 0.154816 0.158001 0.163931 0.177659 0.182978 0.207026 0.213884 0.218574 0.233686 0.240262 0.242821 0.247530 0.256436 0.269013 0.285558 0.287021 0.295553 0.298415 0.309974 0.312670 0.326230 0.331891 0.332325 0.341961 0.348281 0.353260 0.363013 0.370260 0.373164 0.396395 0.401197 0.404082 0.408277 0.414566 0.425168 0.440623 0.453321 0.460677 0.468977 0.481090 0.482974 0.496021 0.498966 0.507708 0.529624 0.543457 0.554805 0.572127 0.594554 0.610666 0.611749 0.617695 0.636070 0.656563 0.665655 0.697496 0.731686 0.736422 0.745459 0.761426 0.779091 0.793003 0.796608 0.806142 0.818113 0.855271 0.879840 0.882842 0.915663 0.919829 0.937453 0.952476 0.959140 0.988901 1.017873 1.024629 1.038905 1.076035 1.112611 1.125543 1.141546 1.159903 1.185580 1.229164 1.273405 1.296691 1.321933 1.341895 1.398943 1.414732 1.491658 1.633025 1.710306 22.272814 22.343531 22.390602 22.530803 22.536791 22.555745 22.616541 22.648975 22.674558 22.680005 22.692342 22.778444 31.411256 31.455188 41.520683 41.553679 29.117733 29.117304 22.044567 22.043678 15.959334 15.956785 15.955601 15.954352 15.956954 15.955752 15.956043 15.955876 15.956339 15.955218 15.956619 15.954864 2.267153 2.553655 2.236970 2.192269 1.476285 1.644529 1.553913 1.602908 1.666032 1.566185 1.895054 1.468445 1.426047 1.575145 1.513886 1.433877 1.488824 0.994483 1.270754 1.522781 1.274498 1.433517 1.726884 1.540541 1.987683 1.446383 1.347462 1.656465 1.534617 1.362102 1.358692 1.229314 1.102114 1.473814 1.322461 2.166359 2.372967 1.538327 2.343601 1.265660 1.390265 1.854364 2.151494 1.382182 1.492398 1.214039 2.212385 1.415342 1.487671 1.065138 1.561172 1.633834 1.195707 1.465416 1.114542 1.597322 1.616670 1.336572 1.810736 1.232460 1.530338 1.357817 1.307747 1.238539 1.405938 1.038565 1.206833 1.700247 1.447932 1.272000 1.283659 1.298498 1.288440 1.808872 1.628766 1.529008 1.461379 1.816023 1.968631 1.604288 1.556325 1.843316 2.169487 1.681758 1.885214 1.720135 2.040049 1.811128 1.497870 1.876981 1.643588 2.114140 2.012934 2.193697 2.266660 2.136691 2.662287 1.775484 1.969838 2.748246 2.016694 2.054943 2.445446 2.137493 2.456501 2.335753 2.210265 2.159719 2.048458 2.191473 2.775778 2.862723 2.124588 1.845833 2.650904 2.434776 2.711602 2.523765 2.607033 2.480035 2.750371 2.607064 2.881744 2.599931 2.647217 2.669820 2.802445 2.900711 2.967663 2.980474 2.939406 2.993978 2.900068 2.950011 2.881897 3.085478 2.930444 2.576417 2.843510 2.754759 2.551526 2.711528 2.688283 2.943958 2.906810 2.726190 3.230934 3.561994 2.992483 2.914643 5.107849 5.199080 57.408473 57.400295 57.403042 57.399318 57.408400 57.406334 57.409471 57.401893 57.392366 57.378129 57.395302 57.381324 80.074471 80.075863 105.846102 105.842646 7.200398867317D+02 PT1696.900S 2018-04-14T10:56:00.000+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 O O 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 H -0.203733 -0.215462 -0.427896 -0.372760 -0.539723 -0.603728 0.319605 0.512718 0.128599 -0.288167 -0.431499 -0.405439 0.151200 -0.229039 -0.232536 -0.247883 0.220760 0.245851 0.219621 0.256319 0.265005 0.237080 0.251425 0.358644 0.344570 0.226510 0.228350 0.231609 0.00000 -10.02705 -9.98592 -9.94044 -9.91540 -9.91328 -9.90537 -9.90435 -9.90379 -9.90366 -9.90269 -9.90078 -0.99786 -0.96462 -0.90801 -0.85926 -0.77751 -0.75891 -0.70851 -0.67149 -0.66185 -0.63574 -0.61826 -0.58659 -0.54388 -0.52738 -0.52259 -0.51496 -0.48427 -0.45795 -0.43781 -0.43249 -0.41556 -0.40906 -0.39117 -0.38333 -0.37619 -0.37192 -0.36991 -0.36139 -0.35451 -0.34249 -0.32839 -0.31274 -0.30981 -0.29529 -0.29189 -0.25407 -0.24992 -0.22646 -0.22418 -0.22351 -0.21315 -0.08790 -0.04689 -0.03619 -0.03399 0.02275 0.04646 0.06771 0.08144 0.09002 0.09271 0.10485 0.11106 0.12076 0.13106 0.13612 0.13950 0.14186 0.15233 0.15482 0.15800 0.16393 0.17766 0.18298 0.20703 0.21388 0.21857 0.23369 0.24026 0.24282 0.24753 0.25644 0.26901 0.28556 0.28702 0.29555 0.29842 0.30997 0.31267 0.32623 0.33189 0.33233 0.34196 0.34828 0.35326 0.36301 0.37026 0.37316 0.39640 0.40120 0.40408 0.40828 0.41457 0.42517 0.44062 0.45332 0.46068 0.46898 0.48109 0.48297 0.49602 0.49897 0.50771 0.52962 0.54346 0.55480 0.57213 0.59455 0.61067 0.61175 0.61770 0.63607 0.65656 0.66565 0.69750 0.73169 0.73642 0.74546 0.76143 0.77909 0.79300 0.79661 0.80614 0.81811 0.85527 0.87984 0.88284 0.91566 0.91983 0.93745 0.95248 0.95914 0.98890 1.01787 1.02463 1.03891 1.07604 1.11261 1.12554 1.14155 1.15990 1.18558 1.22916 1.27341 1.29669 1.32193 1.34189 1.39894 1.41473 1.49166 1.63303 1.71031 22.27281 22.34353 22.39060 22.53080 22.53679 22.55575 22.61654 22.64897 22.67456 22.68001 22.69234 22.77844 31.41126 31.45519 41.52068 41.55368 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76050 -18.75548 -14.07900 -14.06291 -10.06002 -10.02705 -9.98592 -9.94044 -9.91540 -9.91328 -9.90537 -9.90435 -9.90379 -9.90366 -9.90269 -9.90078 -0.99786 -0.96462 -0.90801 -0.85926 -0.77751 -0.75891 -0.70851 -0.67149 -0.66185 -0.63574 -0.61826 -0.58659 -0.54388 -0.52738 -0.52259 -0.51496 -0.48427 -0.45795 -0.43781 -0.43249 -0.41556 -0.40906 -0.39117 -0.38333 -0.37619 -0.37192 -0.36991 -0.36139 -0.35451 -0.34249 -0.32839 -0.31274 -0.30981 -0.29529 -0.29189 -0.25407 -0.24992 -0.22646 -0.22418 -0.22351 -0.21315 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13253 0.85916 0.97387 0.86099 1.23622 1.08697 1.05025 0.40398 0.26181 0.37868 1.13253 0.85918 0.97532 0.85116 1.01864 1.27658 1.08343 0.22230 0.43791 0.39038 1.15921 0.83105 0.83221 0.72931 0.98230 1.00191 1.12998 0.08351 0.20899 0.44270 1.15913 0.83119 0.83028 0.70467 0.98876 1.00463 1.13760 0.08261 0.19477 0.41503 1.17427 0.81414 0.72240 0.70791 0.84154 0.94598 0.88300 0.06740 0.22717 0.13595 1.17427 0.81413 0.72146 0.71109 0.86042 0.94405 0.86838 0.07988 0.27854 0.13618 1.17432 0.81407 0.75165 0.38278 0.91576 0.87325 0.82151 -0.12378 -0.12956 0.19170 1.17443 0.81398 0.75765 0.39447 0.89710 0.91064 0.76486 -0.14932 -0.23693 0.17429 1.17454 0.81396 0.78947 0.25318 0.82338 0.89746 0.76750 0.07446 0.12230 0.16998 1.17440 0.81413 0.75944 0.49914 0.82149 0.96578 0.79904 0.05760 0.18230 0.21735 1.17440 0.81406 0.75183 0.55001 0.91259 0.91960 0.77712 0.08282 0.18596 0.25554 1.17439 0.81405 0.75166 0.55628 0.91840 0.92310 0.77056 0.09306 0.15421 0.23489 1.17445 0.81446 0.79322 0.13157 0.87119 0.83748 0.79706 0.05732 0.21288 0.15718 1.17442 0.81416 0.75579 0.51826 0.91434 0.92348 0.76418 0.04998 0.08290 0.22735 1.17442 0.81415 0.75565 0.52300 0.91163 0.92730 0.76341 0.00955 0.11128 0.24014 1.17442 0.81418 0.75478 0.53280 0.92945 0.90380 0.76950 0.14509 -0.01805 0.23701 0.51283 0.27477 0.50863 0.24295 0.51433 0.27426 0.51006 0.23173 0.51329 0.22090 0.51671 0.25482 0.51477 0.23769 0.48133 0.15600 0.48721 0.16309 0.51636 0.26079 0.51616 0.25916 0.51601 0.25674 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 H -0.244448 -0.247436 -0.401174 -0.348684 -0.519766 -0.588386 0.328300 0.498833 0.113754 -0.290669 -0.423922 -0.390616 0.153191 -0.224867 -0.230545 -0.242976 0.212395 0.248420 0.211413 0.258207 0.265811 0.228477 0.247548 0.362670 0.349693 0.222856 0.224680 0.227242 0.00000 4.55449604e-01 1.55222674e+00 5.87795457e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1576 3.9454 1.4940 4.3747 -107.0364 -84.9327 -95.9134 -6.1662 -2.4368 1.2323 -11.0756 11.0282 0.0474 -6.1662 -2.4368 1.2323 184.6589 26.0391 5.4896 -19.0636 7.2838 35.2810 -20.5317 -1.7275 9.0629 -17.7566 -7187.6568 -680.7396 -217.1913 13.0022 -42.8352 -49.2010 -17.2997 0.6295 -21.0282 -969.8502 -1165.8531 -153.3531 16.3063 -13.0224 3.6395 0 -723.5479127 8.3E-9 2.303E-5 -8.234414,8.1991786,0.0352354,-4.5844464,-1.8117175,0.9161968 C01 [X(C12H12N2O2)] 0.4554496 1.5522267 0.5877955 @ -0.000001929 -0.000024463 -0.000015956 -0.000048092 0.000020752 0.000007861 -0.000069341 0.000010664 -0.000001096 0.000010640 0.000026414 0.000013787 -0.000013408 0.000004795 0.000024904 0.000010943 0.000010284 -0.000015537 0.000019072 -0.000038692 -0.000013636 0.000010247 -0.000011121 0.000005768 0.000007014 0.000082107 0.000035048 -0.000043304 0.000008067 0.000000948 0.000007333 0.000001810 -0.000001760 -0.000009296 0.000005504 -0.000009977 0.000121534 -0.000065438 -0.000020567 -0.000012080 -0.000005904 0.000004061 0.000005518 0.000016827 -0.000000879 -0.000008198 -0.000010499 -0.000009821 -0.000003142 -0.000008727 0.000000961 0.000001143 -0.000004022 -0.000005759 0.000001966 0.000000205 0.000002842 -0.000001088 -0.000000199 -0.000000721 0.000011905 -0.000003308 0.000004719 0.000002537 -0.000006042 0.000005120 0.000003158 0.000003329 -0.000003070 0.000014722 -0.000003812 -0.000001521 -0.000006248 -0.000003401 0.000002057 -0.000002364 -0.000005221 0.000003034 -0.000003784 0.000001326 -0.000007453 -0.000005459 -0.000001232 -0.000003356 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000288562 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13024.inp" -scrdir="/scratch/" chk=000288562-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 000288562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 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 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| 0.000114 0.000034 0.011102 0.003807 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.410568e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.9747351435 184 432 184 57 57 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687058 0.000000 2.333291 2.354595 0.000000 4.093131 2.346298 2.342102 0.000000 2.934879 5.686884 3.830964 3.833554 0.000000 3.302796 6.447004 4.518205 4.751433 1.563942 0.000000 2.436818 4.175887 2.445814 2.429593 1.511157 2.561976 0.000000 4.413675 7.928880 5.938314 6.162439 2.551806 1.520919 3.900380 0.000000 1.265991 3.691537 1.427266 2.829754 2.562517 3.244538 1.475922 4.586678 0.000000 3.635561 3.625577 2.729142 1.394914 2.543742 3.564161 1.375722 4.886296 2.449431 0.000000 5.741867 8.838752 7.036528 6.888270 3.500324 2.562812 4.842736 1.418240 5.754448 5.568129 0.000000 4.505505 8.605067 6.426702 7.021879 3.282645 2.549629 4.620291 1.420077 5.011355 5.789804 2.438989 0.000000 3.659922 1.259037 1.403820 1.409101 4.427893 5.227936 2.916965 6.694477 2.543092 2.472449 7.614945 7.378396 0.000000 6.860608 10.199104 8.332419 8.236947 4.705011 3.863712 6.131413 2.463963 7.000029 6.890289 1.414264 2.821673 8.963149 0.000000 5.860819 9.994886 7.821188 8.347348 4.543189 3.853025 5.954996 2.463201 6.399877 7.069161 2.820476 1.412308 8.760694 2.444081 0.000000 6.915057 10.724330 8.679821 8.890790 5.135947 4.371880 6.607621 2.851317 7.279399 7.551871 2.450280 2.450665 9.476776 1.413707 1.415146 0.000000 3.997740 6.172159 4.599019 4.061109 1.106448 2.194054 2.161681 2.805492 3.479306 2.672213 3.342014 3.686680 4.936964 4.481753 4.743218 5.078732 0.000000 2.752813 6.131503 4.100702 4.488428 1.106231 2.174620 2.143309 2.733222 2.747530 3.306995 3.855119 2.960361 4.893920 4.844570 4.164582 4.974914 1.782687 0.000000 3.969026 6.358622 4.715563 4.583927 2.188476 1.106425 2.822753 2.172091 3.656589 3.462269 2.683399 3.443970 5.194931 4.087127 4.621483 4.882289 2.521718 3.085080 0.000000 2.642468 6.225224 4.139416 4.886055 2.173541 1.105218 2.743708 2.167231 2.885698 3.906870 3.381626 2.744431 5.062836 4.572240 4.120346 4.871012 3.087894 2.517456 1.785467 0.000000 4.577029 4.459017 3.819704 2.113246 2.804673 3.802533 2.161592 4.942948 3.464448 1.093761 5.363226 5.977292 3.418397 6.641511 7.145876 7.438152 2.486709 3.658198 3.551725 4.401787 0.000000 6.065339 8.605259 7.025248 6.571629 3.652533 2.769519 4.810847 2.178157 5.867439 5.291463 1.097628 3.434905 7.421317 2.178003 3.918075 3.442490 3.334489 4.272673 2.451082 3.687471 4.946148 0.000000 3.768758 8.169297 5.890247 6.815662 3.270306 2.743770 4.401030 2.177670 4.489057 5.696459 3.433161 1.097389 6.979572 3.919021 2.178535 3.444263 3.926676 2.718187 3.778351 2.573172 6.069041 4.341169 0.000000 2.520536 2.560928 1.025259 3.267212 4.646098 5.210232 3.369991 6.585195 2.094425 3.754385 7.764847 6.930563 2.067542 9.027262 8.317035 9.274509 5.499107 4.778898 5.471399 4.655646 4.844755 7.824045 6.272380 0.000000 5.113635 2.532441 3.258109 1.021300 4.654505 5.566598 3.351110 6.942611 3.850897 2.112715 7.535834 7.882865 2.061672 8.880395 9.175486 9.625588 4.705428 5.358610 5.276989 5.789164 2.400598 7.107959 7.746221 4.097985 0.000000 7.857112 10.949872 9.198176 8.905094 5.552663 4.740268 6.940790 3.453635 7.908383 7.560395 2.178951 3.917832 9.728449 1.096180 3.439018 2.179344 5.186258 5.785969 4.779251 5.510112 7.185574 2.504883 5.015163 9.936584 9.465938 0.000000 6.255088 10.610689 8.362775 9.087014 5.308373 4.725415 6.662901 3.453046 6.946464 7.849462 3.916510 2.176764 9.395722 3.438415 1.096055 2.180127 5.585220 4.752917 5.578866 4.835502 8.000781 5.014099 2.506087 8.766153 9.954806 4.346542 0.000000 7.939528 11.806280 9.750563 9.958477 6.192642 5.467723 7.676583 3.947175 8.342728 8.608921 3.444486 3.444393 10.556410 2.181633 2.182966 1.095862 6.084618 5.977314 5.958912 5.946540 8.458328 4.348397 4.350175 10.331388 10.680824 2.513441 2.514249 0.000000 C12H12N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:16,14,15,11,12,6,5,10,8,7,9,13,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:28O1O1NNCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s4s7;s8;s8;s2s3s4;s11;s12;s14s15;s5;s5;s6;s6;s10;s11;s12;s3;s4;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7785041 0.2011814 0.1855478 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= 7260 NPrTT= 37500 LenC2= 6381 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.12D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -723.182637788545 -722.764090516315 0.418547272230 -723.324070817840 -0.559980301525 -723.540802322484 -0.216731504644 -723.544071080465 -0.003268757980 -723.547038642960 -0.002967562496 -723.547718622410 -0.000679979450 -723.547787769022 -0.000069146612 -723.547801894258 -0.000014125236 -723.547803759779 -0.000001865521 -723.547885649942 -0.000081890162 -723.547885841938 -0.000000191997 -723.547885846911 -0.000000004973 -723.547885899985 -0.000000053073 -723.547885911413 -0.000000011428 -723.547885912070 -0.000000000657 -723.547885912136 -0.000000000066 -723.547885912147 -0.000000000012 -723.547885912151 -0.000000000004 -723.547885912 19 7.200399536456e+02 -3.654518794090e+03 1.226956219388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 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= 8.32D-15 1.15D-09 XBig12= 4.12D+02 7.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.32D-15 1.15D-09 XBig12= 1.64D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 8.32D-15 1.15D-09 XBig12= 6.62D-01 1.35D-01. 84 vectors produced by pass 3 Test12= 8.32D-15 1.15D-09 XBig12= 5.49D-04 2.81D-03. 62 vectors produced by pass 4 Test12= 8.32D-15 1.15D-09 XBig12= 9.30D-08 2.91D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.15D-09 XBig12= 8.17D-12 2.88D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.15D-09 XBig12= 1.32D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.287 10.188 144.976 -12.957 -3.417 76.187 383.301 47.173 330.861 -31.672 -9.232 123.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400.600S 2018-04-14T11:02:07.000+02:00 -18.76050 -18.75548 -14.07900 -14.06291 -10.06001 -10.02705 -9.98591 -9.94043 -9.91539 -9.91329 -9.90537 -9.90435 -9.90380 -9.90366 -9.90269 -9.90078 -0.99786 -0.96462 -0.90801 -0.85926 -0.77751 -0.75891 -0.70851 -0.67149 -0.66185 -0.63574 -0.61826 -0.58659 -0.54388 -0.52738 -0.52259 -0.51496 -0.48427 -0.45795 -0.43781 -0.43249 -0.41555 -0.40906 -0.39117 -0.38333 -0.37619 -0.37192 -0.36991 -0.36139 -0.35451 -0.34249 -0.32839 -0.31274 -0.30981 -0.29529 -0.29189 -0.25407 -0.24992 -0.22646 -0.22418 -0.22351 -0.21315 -0.08790 -0.04689 -0.03619 -0.03399 0.02275 0.04646 0.06771 0.08144 0.09001 0.09271 0.10485 0.11105 0.12077 0.13106 0.13612 0.13950 0.14186 0.15234 0.15482 0.15801 0.16393 0.17765 0.18298 0.20702 0.21388 0.21862 0.23368 0.24026 0.24288 0.24754 0.25645 0.26901 0.28552 0.28701 0.29550 0.29839 0.30998 0.31269 0.32624 0.33189 0.33233 0.34196 0.34828 0.35326 0.36302 0.37027 0.37315 0.39636 0.40118 0.40402 0.40827 0.41455 0.42514 0.44062 0.45332 0.46068 0.46898 0.48108 0.48297 0.49602 0.49897 0.50770 0.52963 0.54345 0.55480 0.57213 0.59455 0.61068 0.61175 0.61770 0.63607 0.65655 0.66570 0.69750 0.73168 0.73643 0.74546 0.76143 0.77910 0.79302 0.79662 0.80613 0.81812 0.85526 0.87984 0.88286 0.91566 0.91983 0.93746 0.95248 0.95915 0.98895 1.01789 1.02463 1.03890 1.07602 1.11259 1.12554 1.14155 1.15991 1.18558 1.22915 1.27342 1.29675 1.32194 1.34191 1.39893 1.41474 1.49165 1.63303 1.71030 22.27282 22.34353 22.39061 22.53081 22.53679 22.55574 22.61655 22.64898 22.67456 22.68002 22.69235 22.77844 31.41126 31.45519 41.52068 41.55368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O 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 H -0.244432 -0.247432 -0.401187 -0.348713 -0.519785 -0.588162 0.328364 0.498689 0.113705 -0.290660 -0.423886 -0.390573 0.153204 -0.224848 -0.230569 -0.242988 0.212389 0.248400 0.211361 0.258145 0.265788 0.228492 0.247534 0.362681 0.349700 0.222839 0.224695 0.227252 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 O O N N C C C C C C C C C C C C -0.244432 -0.247432 -0.038506 0.000987 -0.058997 -0.118656 0.328364 0.498689 0.113705 -0.024873 -0.195394 -0.143039 0.153204 -0.002010 -0.005874 -0.015736 0.00000 4.51070179e-01 -1.60281367e+00 -4.35588490e-01 2.22287289e+02 1.01877043e+01 1.44976071e+02 -1.29571942e+01 -3.41717005e+00 7.61872431e+01 -16.5578 -2.5531 0.0007 0.0008 0.0010 5.3437 24.9521 28.9814 42.5951 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 24.8491 28.0682 42.4435 75.5130 97.2237 150.3724 170.1622 241.3913 271.1686 338.5452 362.5498 371.9155 403.5312 411.3863 468.8576 505.7373 521.3127 574.8099 587.5643 617.4064 630.9172 701.3273 705.3166 719.5660 737.4817 757.7080 773.3454 783.0191 785.6108 837.4482 854.8852 897.7320 918.9666 940.1429 976.3832 989.2894 993.0513 993.3214 1005.7618 1026.5742 1076.3270 1115.9507 1164.9409 1171.7689 1184.0852 1186.9194 1217.1192 1224.0765 1266.7654 1277.2871 1323.0551 1330.4479 1339.7467 1365.4646 1382.4657 1386.2600 1440.8216 1441.3108 1458.7840 1482.1169 1484.6632 1592.8639 1612.3244 1614.1721 1655.1510 1683.2087 2990.6112 2999.8877 3043.8477 3069.5322 3112.3346 3116.9594 3130.9404 3142.5862 3161.3548 3164.4044 3524.8793 3566.5282 4.8652 4.1462 6.1962 3.5321 5.8571 6.5629 8.2817 4.0429 2.7132 2.9490 7.7717 4.8557 2.8211 3.2676 6.4961 3.3480 7.3730 5.0405 5.2304 6.3419 1.2295 2.1968 1.9127 4.0488 3.2527 1.8688 1.4144 4.0370 2.8302 3.1894 1.2474 1.4549 1.4960 3.2083 1.3875 5.0017 1.9730 1.4125 3.8194 2.1876 1.6515 2.0416 1.9403 1.0654 1.5168 1.1164 2.4761 3.7025 1.4464 1.2141 1.3632 1.2802 2.0023 1.6621 7.6355 2.4244 2.1747 2.4565 1.1374 1.5186 1.4728 6.0528 6.4547 6.1691 6.3460 5.6736 1.0590 1.0604 1.1003 1.1047 1.0869 1.0870 1.0909 1.0959 1.1014 1.0945 1.0771 1.0786 0.0018 0.0019 0.0066 0.0119 0.0326 0.0874 0.1413 0.1388 0.1175 0.1991 0.6019 0.3957 0.2707 0.3258 0.8414 0.5045 1.1806 0.9812 1.0639 1.4243 0.2883 0.6366 0.5606 1.2351 1.0423 0.6321 0.4984 1.4583 1.0292 1.3179 0.5371 0.6908 0.7444 1.6707 0.7793 2.8841 1.1464 0.8212 2.2763 1.3583 1.1272 1.4980 1.5514 0.8618 1.2530 0.9267 2.1611 3.2686 1.3675 1.1670 1.4059 1.3351 2.1175 1.8259 8.5979 2.7450 2.6599 3.0067 1.4261 1.9654 1.9127 9.0483 9.8862 9.4704 10.2430 9.4707 5.5803 5.6226 6.0063 6.1325 6.2030 6.2222 6.3009 6.3765 6.4857 6.4573 7.8846 8.0834 1.0819 1.1643 0.0728 1.9900 0.9397 0.4276 3.4118 0.6143 2.5975 0.7133 19.7387 3.2886 0.0198 10.5234 18.9081 22.4041 8.2443 2.5705 3.2992 0.1062 90.2708 2.0711 44.3545 10.2598 13.8769 93.9148 6.0078 12.5696 88.7680 10.4850 0.0040 15.3614 2.1806 10.2345 0.0015 0.1896 1.4926 0.1513 0.4276 8.5265 10.4734 5.3601 22.6731 1.1795 98.4051 0.4915 0.6975 33.3570 14.5881 8.9447 2.7898 0.4765 48.0712 6.1158 0.4014 67.7039 7.3989 38.0461 3.9550 21.3022 12.9921 4.8891 123.0528 40.3617 173.9763 817.1543 5.2474 42.6249 0.2173 16.6293 9.8084 4.9128 11.3958 42.8044 26.9961 6.4648 56.2002 90.8218 8 8 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 1 0.13 -0.07 -0.10 0.00 0.17 0.00 0.06 0.05 -0.05 -0.06 0.03 0.06 -0.01 -0.17 0.01 -0.01 -0.21 0.01 -0.01 -0.09 0.01 -0.01 -0.08 0.01 0.06 -0.04 -0.05 -0.07 -0.05 0.06 0.07 -0.03 -0.08 -0.11 0.00 0.10 0.00 0.09 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