Gaussian 09 GINC-KIMIK2023 CBGUSER 000294873 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17314.inp" -scrdir="/scratch/" chk=000294873.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 000294873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 9 25 26 10 27 28 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4888 1.0164 1.0168 1.4888 1.0164 1.0168 1.4087 1.3999 1.5116 1.4088 1.3999 1.5116 1.402 1.4953 1.4019 1.4953 1.0911 1.0889 1.1138 1.1145 1.1138 1.1145 1.0988 1.098 1.1003 1.1003 1.0989 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 10 10 27 5 5 7 6 6 7 3 3 8 4 4 8 3 3 4 5 5 6 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 26 27 28 28 7 9 9 7 10 10 8 11 11 8 12 12 4 13 13 6 14 14 3 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 110.3701 110.238 106.4018 110.3686 110.2365 106.4027 119.2244 121.8962 118.8714 119.2244 121.8948 118.8728 119.2713 121.4038 119.3242 119.2705 121.3999 119.3289 121.6024 119.196 119.2016 121.4071 119.2947 119.2982 113.5041 108.1293 107.9826 111.1133 110.6461 105.0614 113.5019 108.1218 107.9866 111.1167 110.6441 105.0662 111.8155 112.6855 111.1183 106.8374 107.2198 106.8407 111.1229 111.8097 112.6863 107.2178 106.8425 106.838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 26 26 26 27 27 27 28 28 28 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 3 15 16 3 15 16 4 17 18 4 17 18 8 11 8 11 4 13 4 13 1 15 16 1 15 16 8 12 8 12 3 13 3 13 2 17 18 2 17 18 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 24 57.4455 -66.3145 -179.5023 -59.8075 176.4325 63.2447 57.385 -66.3723 -179.5638 -59.8673 176.3755 63.1839 -0.0071 179.6776 178.952 -1.3633 0.0028 -179.9977 -178.988 1.0115 -88.7168 33.401 149.7069 90.2458 -147.6364 -31.3304 -0.005 179.6875 178.9531 -1.3545 0.0033 -179.9962 -178.9865 1.014 -88.7471 33.3618 149.6746 90.2145 -147.6766 -31.3638 0.0054 -179.9943 -179.6859 0.3143 55.632 175.9956 -64.1325 -124.6835 -4.3199 115.552 0.0007 -179.9995 -179.6982 0.3015 -64.0636 55.6976 176.0584 115.6287 -124.6102 -4.2493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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= 5460 NPrTT= 27328 LenC2= 5203 LenP2D= 17844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.30D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00203 0.00320 0.00358 0.00553 0.00597 0.01419 0.01475 0.01561 0.01805 0.02010 0.02064 0.02083 0.02167 0.02422 0.02557 0.02882 0.04570 0.04845 0.06097 0.06322 0.07096 0.07156 0.07218 0.07235 0.10323 0.10548 0.13586 0.13785 0.15793 0.15890 0.15948 0.15985 0.16000 0.16001 0.16008 0.16036 0.16068 0.16130 0.16183 0.16351 0.22297 0.23143 0.23413 0.23978 0.24443 0.24845 0.25007 0.25299 0.25944 0.30815 0.31209 0.31905 0.32120 0.32217 0.32255 0.32270 0.32820 0.33307 0.33613 0.33738 0.33795 0.33888 0.33961 0.34099 0.34473 0.34816 0.35804 0.41331 0.41563 0.44578 0.44667 0.44870 0.44888 0.45208 0.45529 0.45575 0.47597 RFO step: Lambda=-1.07126075D-07. 1 2 3 0.00245611 0.00000502 0.00000000 0.00000479 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.80363 1.93623 1.93792 2.80314 1.93594 1.93779 2.69591 2.67687 2.89667 2.69650 2.67629 2.89692 2.67702 2.87434 2.67653 2.87418 2.07774 2.07585 2.09141 2.09049 2.09146 2.09061 2.09448 2.08594 2.08901 2.08945 2.09430 2.08583 1.99349 1.97865 1.94535 1.99421 1.97930 1.94589 2.06662 2.13313 2.08326 2.06663 2.13267 2.08372 2.06781 2.13008 2.08517 2.06777 2.12943 2.08589 2.14943 2.06682 2.06693 2.14811 2.06748 2.06760 2.02563 1.86884 1.88032 1.93010 1.89784 1.85302 2.02584 1.86931 1.88057 1.92920 1.89770 1.85317 1.94518 1.93692 1.95773 1.87001 1.87019 1.87970 1.95704 1.94599 1.93710 1.86992 1.87946 1.87022 1.29201 -0.87281 -2.85962 -0.96209 -3.12691 1.16947 1.29437 -0.86979 -2.85711 -0.96178 -3.12594 1.16993 -0.00290 -3.12723 3.11867 -0.00567 0.00133 -3.13944 -3.12082 0.02160 -1.21603 0.91675 2.94488 1.90535 -2.24506 -0.21693 -0.00345 -3.12992 3.11826 -0.00821 0.00191 -3.14051 -3.12037 0.02039 -1.22356 0.90927 2.93699 1.89796 -2.25239 -0.22468 0.00133 -3.13994 3.12612 -0.01515 1.42583 -2.77466 -0.67121 -1.69834 0.38435 2.48780 0.00191 -3.14001 3.12876 -0.01315 -0.70139 1.39539 -2.80418 2.45548 -1.73092 0.35269 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00007 0.00000 0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00032 0.00002 0.00003 -0.00009 -0.00003 -0.00003 0.00017 -0.00013 -0.00023 -0.00004 0.00007 0.00003 -0.00013 -0.00009 0.00011 0.00009 0.00004 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00010 -0.00004 0.00005 -0.00012 0.00007 -0.00001 -0.00021 -0.00018 -0.00002 -0.00006 0.00010 0.00010 -0.00003 -0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00001 -0.00035 0.00036 -0.00006 0.00006 0.00000 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00003 0.00029 -0.00025 -0.00016 -0.00019 0.00012 0.00018 -0.00041 -0.00005 -0.00002 0.00020 0.00020 0.00011 0.00019 -0.00001 -0.00015 -0.00002 -0.00019 0.00018 0.00011 0.00004 -0.00010 -0.00009 0.00004 0.00000 -0.00054 -0.00030 -0.00031 -0.00015 0.00009 0.00009 -0.00125 -0.00120 -0.00129 -0.00146 -0.00140 -0.00149 -0.00030 -0.00036 -0.00039 -0.00044 -0.00007 -0.00048 0.00002 -0.00039 0.00023 -0.00004 0.00014 0.00014 -0.00013 0.00005 -0.00008 0.00024 -0.00075 -0.00043 0.00026 0.00067 0.00091 0.00132 -0.00105 -0.00125 -0.00089 -0.00172 -0.00193 -0.00156 0.00049 0.00009 0.00054 0.00014 -0.00406 -0.00395 -0.00383 -0.00411 -0.00401 -0.00389 -0.00029 0.00011 -0.00060 -0.00020 0.00320 0.00318 0.00313 0.00352 0.00350 0.00345 -0.00016 -0.00001 -0.00001 0.00010 0.00006 0.00000 0.00001 0.00002 0.00013 -0.00014 0.00006 -0.00006 -0.00005 0.00003 0.00000 -0.00003 -0.00002 0.00003 0.00005 -0.00002 -0.00005 0.00000 -0.00011 0.00005 0.00002 0.00001 -0.00003 0.00004 0.00013 0.00011 0.00001 -0.00030 -0.00026 -0.00026 -0.00003 0.00008 -0.00004 0.00000 -0.00010 0.00009 0.00001 0.00016 -0.00017 0.00003 0.00014 -0.00017 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00020 0.00002 0.00010 -0.00019 -0.00017 -0.00016 -0.00004 0.00019 -0.00001 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00002 0.00014 -0.00019 0.00017 -0.00011 -0.00002 0.00009 -0.00007 -0.00007 0.00093 0.00062 0.00072 0.00070 0.00039 0.00048 -0.00158 -0.00143 -0.00147 -0.00069 -0.00054 -0.00058 0.00008 -0.00042 0.00079 0.00028 0.00018 0.00030 -0.00051 -0.00039 0.00000 0.00037 0.00011 0.00071 0.00109 0.00082 0.00000 0.00043 -0.00049 -0.00005 -0.00022 -0.00033 0.00025 0.00014 0.00063 0.00045 0.00044 0.00014 -0.00004 -0.00004 -0.00031 0.00002 0.00019 0.00052 0.00003 0.00007 -0.00016 -0.00048 -0.00044 -0.00068 0.00027 -0.00006 -0.00016 -0.00048 0.00180 0.00196 0.00178 0.00224 0.00240 0.00222 0.00016 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00018 -0.00010 -0.00011 -0.00018 0.00013 -0.00003 -0.00018 -0.00006 0.00011 0.00006 0.00002 0.00003 0.00004 0.00000 -0.00009 -0.00002 -0.00002 0.00001 0.00007 -0.00011 0.00004 0.00004 -0.00008 -0.00007 -0.00001 -0.00035 -0.00015 -0.00016 -0.00006 0.00005 0.00002 0.00002 -0.00008 0.00004 0.00000 -0.00018 0.00019 -0.00004 0.00019 -0.00017 0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00005 0.00032 -0.00005 -0.00014 -0.00010 -0.00006 0.00000 -0.00057 -0.00008 0.00017 0.00020 0.00025 0.00008 0.00021 0.00000 -0.00016 0.00000 -0.00005 -0.00001 0.00029 -0.00008 -0.00012 0.00000 -0.00002 -0.00007 0.00039 0.00032 0.00041 0.00054 0.00048 0.00057 -0.00284 -0.00263 -0.00277 -0.00215 -0.00194 -0.00207 -0.00022 -0.00078 0.00040 -0.00016 0.00011 -0.00018 -0.00049 -0.00078 0.00024 0.00034 0.00025 0.00086 0.00096 0.00087 -0.00008 0.00067 -0.00123 -0.00048 0.00004 0.00033 0.00116 0.00145 -0.00042 -0.00080 -0.00044 -0.00158 -0.00196 -0.00160 0.00018 0.00011 0.00073 0.00065 -0.00403 -0.00388 -0.00400 -0.00459 -0.00445 -0.00457 -0.00003 0.00005 -0.00076 -0.00069 0.00499 0.00514 0.00492 0.00575 0.00590 0.00568 2.80379 1.93623 1.93794 2.80315 1.93597 1.93776 2.69610 2.67677 2.89657 2.69632 2.67642 2.89689 2.67684 2.87428 2.67664 2.87424 2.07776 2.07588 2.09145 2.09049 2.09137 2.09058 2.09446 2.08595 2.08909 2.08933 2.09435 2.08587 1.99340 1.97858 1.94534 1.99386 1.97915 1.94573 2.06655 2.13319 2.08328 2.06665 2.13258 2.08376 2.06781 2.12989 2.08536 2.06773 2.12962 2.08572 2.14946 2.06685 2.06688 2.14816 2.06748 2.06755 2.02595 1.86879 1.88018 1.93001 1.89778 1.85303 2.02527 1.86923 1.88074 1.92940 1.89795 1.85325 1.94539 1.93693 1.95757 1.87001 1.87014 1.87969 1.95732 1.94591 1.93697 1.86992 1.87944 1.87015 1.29239 -0.87249 -2.85921 -0.96155 -3.12643 1.17004 1.29153 -0.87242 -2.85988 -0.96393 -3.12787 1.16785 -0.00311 -3.12801 3.11907 -0.00583 0.00144 -3.13962 -3.12131 0.02082 -1.21580 0.91708 2.94513 1.90620 -2.24410 -0.21606 -0.00354 -3.12925 3.11702 -0.00869 0.00195 -3.14018 -3.11921 0.02185 -1.22398 0.90847 2.93655 1.89638 -2.25435 -0.22628 0.00151 -3.13983 3.12685 -0.01449 1.42180 -2.77854 -0.67521 -1.70294 0.37990 2.48323 0.00188 -3.13996 3.12800 -0.01384 -0.69640 1.40053 -2.79926 2.46124 -1.72502 0.35837 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.009606 0.002456 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.400706e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 9 25 26 10 27 28 5 7 9 6 7 10 8 11 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1.4836 1.0246 1.0255 1.4834 1.0245 1.0254 1.4266 1.4165 1.5329 1.4269 1.4162 1.533 1.4166 1.521 1.4164 1.521 1.0995 1.0985 1.1067 1.1062 1.1068 1.1063 1.1083 1.1038 1.1055 1.1057 1.1083 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 10 10 27 5 5 7 6 6 7 3 3 8 4 4 8 3 3 4 5 5 6 1 1 1 3 3 15 2 2 2 4 4 17 5 5 5 19 19 20 6 6 6 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 25 26 26 27 28 28 7 9 9 7 10 10 8 11 11 8 12 12 4 13 13 6 14 14 3 15 16 15 16 16 4 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 114.2184 113.3682 111.4602 114.2595 113.4053 111.4914 118.4085 122.2196 119.3621 118.4091 122.1929 119.3883 118.4769 122.0443 119.4715 118.4743 122.0073 119.5127 123.1535 118.4203 118.4263 123.0774 118.4577 118.465 116.0602 107.0764 107.7343 110.5867 108.7382 106.1704 116.0722 107.1036 107.7485 110.5349 108.7299 106.1788 111.4508 110.9776 112.1696 107.1435 107.1538 107.699 112.1301 111.497 110.9875 107.1385 107.6851 107.1556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 25 25 25 26 26 26 27 27 27 28 28 28 7 7 9 9 5 5 9 9 5 5 5 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 3 3 11 11 3 3 3 8 8 8 4 4 12 12 4 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 3 15 16 3 15 16 4 17 18 4 17 18 8 11 8 11 4 13 4 13 1 15 16 1 15 16 8 12 8 12 3 13 3 13 2 17 18 2 17 18 6 14 6 14 19 20 21 19 20 21 5 14 5 14 22 23 24 22 23 74.0265 -50.0083 -163.8439 -55.1239 -179.1587 67.0056 74.1617 -49.8351 -163.7003 -55.1061 -179.1029 67.0319 -0.166 -179.1773 178.6864 -0.3249 0.0759 -179.8764 -178.81 1.2376 -69.6735 52.5257 168.7292 109.1683 -128.6326 -12.4291 -0.1978 -179.331 178.6629 -0.4704 0.1096 -179.938 -178.7839 1.1685 -70.105 52.0975 168.2771 108.7448 -129.0526 -12.873 0.0762 -179.9053 179.1136 -0.8679 81.6939 -158.9764 -38.4577 -97.3078 22.0219 142.5406 0.1095 -179.909 179.2649 -0.7536 -40.1867 79.9502 -160.6676 140.6888 -99.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.618771 0.000000 2.509264 4.578048 0.000000 4.578249 2.509268 2.444003 0.000000 3.367771 5.100276 1.408704 2.821478 0.000000 5.100323 3.368058 2.821489 1.408772 2.445261 0.000000 3.334168 3.333875 1.399906 1.399857 2.422771 2.422788 0.000000 4.591064 4.591221 2.425129 2.425130 1.401967 1.401913 2.777668 0.000000 1.488776 5.692171 1.511602 3.811607 2.553363 4.332389 2.507624 3.827522 0.000000 5.692557 1.488791 3.811655 1.511630 4.332407 2.553429 2.507624 3.827531 5.009847 0.000000 3.598110 6.549489 2.532868 4.316435 1.495270 3.802386 3.805810 2.500938 2.986705 5.827527 0.000000 6.549594 3.598484 4.316453 2.532882 3.802443 1.495275 3.805790 2.500956 5.827517 2.986670 4.998471 0.000000 3.380029 3.379657 2.154137 2.154154 3.409456 3.409520 1.091073 3.868741 2.687839 2.687935 4.683756 4.683786 0.000000 5.403062 5.403381 3.410127 3.410165 2.155286 2.155276 3.866599 1.088931 4.705129 4.705183 2.690489 2.690599 4.957672 0.000000 2.118692 6.424221 2.176769 4.575841 2.737786 4.868687 3.381667 4.109273 1.113771 5.864888 2.646804 6.336639 3.676338 4.820072 0.000000 2.117329 5.487752 2.171423 4.038342 3.418895 4.825809 2.658076 4.563744 1.114503 4.995835 3.991915 6.297626 2.424937 5.516642 1.768535 0.000000 6.424921 2.118597 4.576014 2.176826 4.868749 2.737712 3.381817 4.109201 5.865083 1.113758 6.336699 2.646476 3.676655 4.819994 6.714114 5.970894 0.000000 5.488298 2.117379 4.038481 2.171408 4.825809 3.418828 2.658205 4.563654 4.995997 1.114483 6.297657 3.991693 2.425297 5.516542 5.970897 4.850231 1.768566 0.000000 3.052351 7.196572 2.838783 4.844340 2.159731 4.481178 4.164468 3.265451 2.898739 6.329709 1.098832 5.718214 4.918056 3.500671 2.580204 3.991899 6.831959 6.645499 0.000000 4.605423 7.042013 3.455352 4.832471 2.169782 4.015820 4.591996 2.615100 4.073605 6.324148 1.098034 4.954422 5.559115 2.337411 3.726896 5.074203 6.686307 6.911499 1.764110 0.000000 3.878294 6.826880 2.883865 4.827166 2.152195 4.429968 4.186826 3.205845 3.021680 6.305444 1.100272 5.646612 4.959730 3.412430 2.334547 3.869697 6.934400 6.778428 1.770271 1.765304 0.000000 6.827343 3.877516 4.827334 2.883457 4.430475 2.152250 4.186591 3.206371 6.305596 3.020659 5.647312 1.100262 4.959379 3.413286 6.934660 6.778257 2.333212 3.868450 6.220520 5.614084 6.410020 0.000000 7.196677 3.053377 4.844168 2.839097 4.480799 2.159682 4.164552 3.265013 6.329491 2.899489 5.717585 1.098856 4.918344 3.500153 6.831391 6.645358 2.580784 3.992601 6.519845 5.723740 6.219004 1.770259 0.000000 7.041837 4.606221 4.832530 3.455416 4.015919 2.169789 4.592033 2.615139 6.324186 4.073632 4.954438 1.098026 5.559197 2.337526 6.686435 6.911663 3.726446 5.073919 5.724323 4.671703 5.613422 1.765311 1.764130 0.000000 1.016377 7.029820 2.718080 4.769375 3.161433 5.035990 3.706477 4.346332 2.074340 5.997018 3.145750 6.422873 3.991826 5.012052 2.451574 2.972033 6.602233 5.897617 2.387997 4.032005 3.617402 6.669731 7.188695 6.789239 0.000000 1.016826 6.278700 2.733419 4.329465 3.743710 5.029284 3.141700 4.773253 2.073094 5.252032 4.269221 6.420780 3.003084 5.661858 2.971480 2.428131 5.942510 4.888910 3.786155 5.228661 4.677956 6.557757 7.056388 7.026338 1.628069 0.000000 7.028977 1.016372 4.768313 2.717615 5.035201 3.161428 3.705437 4.345999 5.995682 2.074331 6.421952 3.146382 3.990727 5.012029 6.600472 5.896123 2.451825 2.972051 7.187873 6.788822 6.668079 3.617197 2.389219 4.033211 7.354372 6.802867 0.000000 6.278668 1.016813 4.329647 2.733821 5.029873 3.744677 3.141609 4.774184 5.251831 2.073080 6.421347 4.270253 3.002480 5.663027 5.942094 4.888443 2.971363 2.427772 7.056593 7.027366 6.558148 4.677671 3.787699 5.230316 6.803637 5.997609 1.628064 0.000000 1.4184486 0.6223774 0.4713171 -9.90684 -9.89953 -9.89953 -9.89505 -9.89364 -9.89057 -9.89057 -0.81410 -0.80716 -0.77819 -0.71740 -0.69661 -0.64455 -0.63481 -0.59037 -0.56965 -0.54260 -0.49642 -0.45941 -0.43831 -0.43553 -0.41397 -0.39945 -0.39312 -0.38383 -0.37347 -0.37169 -0.36042 -0.36015 -0.35352 -0.33994 -0.32127 -0.31216 -0.30030 -0.29503 -0.29200 -0.22157 -0.21465 -0.17643 -0.17610 -0.03267 -0.03200 0.05494 0.06818 0.08875 0.09505 0.10142 0.10933 0.11224 0.12088 0.13536 0.13728 0.14524 0.14945 0.15850 0.16323 0.16375 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.97193 -13.97192 -9.91952 -9.91951 -9.90684 -9.90684 -9.89953 -9.89953 -9.89505 -9.89364 -9.89057 -9.89057 -0.81410 -0.80716 -0.77819 -0.71740 -0.69661 -0.64455 -0.63481 -0.59037 -0.56965 -0.54260 -0.49642 -0.45941 -0.43831 -0.43553 -0.41397 -0.39945 -0.39312 -0.38383 -0.37347 -0.37169 -0.36042 -0.36015 -0.35352 -0.33994 -0.32127 -0.31216 -0.30030 -0.29503 -0.29200 -0.22157 -0.21465 -0.17643 -0.17610 -0.03267 -0.03200 0.05494 0.06818 0.08875 0.09505 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15944 0.83095 0.85167 0.76311 1.11826 1.01559 0.91438 0.44608 0.23760 0.16528 1.15944 0.83095 0.85166 0.76313 1.11468 1.01401 0.91954 0.43924 0.23865 0.17110 1.17435 0.81383 0.75321 0.39729 0.91206 0.91418 0.78076 -0.06994 -0.18823 0.20209 1.17435 0.81383 0.75321 0.39735 0.91233 0.91394 0.78073 -0.06985 -0.18598 0.19960 1.17435 0.81390 0.75572 0.37845 0.90943 0.91866 0.77384 -0.06474 -0.21770 0.20305 1.17435 0.81390 0.75573 0.37840 0.90900 0.91855 0.77437 -0.06414 -0.21702 0.20190 1.17434 0.81389 0.74976 0.55150 0.92491 0.93467 0.77761 0.11335 0.25841 0.27157 1.17436 0.81391 0.75156 0.54271 0.91922 0.93395 0.78015 0.21701 0.26624 0.26282 1.17429 0.81420 0.72379 0.71569 0.88216 0.93418 0.82743 0.15326 0.25237 0.12219 1.17429 0.81420 0.72381 0.71570 0.88375 0.93065 0.82937 0.15624 0.25014 0.12131 1.17415 0.81426 0.72331 0.72619 0.90618 0.92030 0.92352 0.18584 0.24143 0.22754 1.17415 0.81426 0.72331 0.72618 0.90530 0.92042 0.92427 0.18413 0.24069 0.23002 0.52043 0.23719 0.52178 0.23409 0.51358 0.26770 0.51245 0.26340 0.51359 0.26771 0.51246 0.26341 0.51387 0.26467 0.51430 0.24963 0.51072 0.25302 0.51073 0.25303 0.51385 0.26466 0.51430 0.24961 0.51218 0.23263 0.51061 0.22936 0.51219 0.23263 0.51062 0.22935 -0.0178 -2.0377 -0.0717 2.0390 -87.5167 -72.5380 -71.0096 0.1924 -0.3035 -0.1041 -10.4953 4.4834 6.0119 0.1924 -0.3035 -0.1041 4.0933 -20.0834 -5.0377 2.9430 -69.9666 -4.7406 1.4569 4.5136 -2.8506 -2.7085 -2599.7267 -908.7284 -206.9618 11.6062 -23.6542 11.0158 -12.2707 30.2804 -12.5328 -652.0763 -352.3160 -189.1056 -12.1247 -8.1507 -0.3745 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113265 0.000000 2.559084 4.800143 0.000000 4.802515 2.559142 2.491294 0.000000 3.284806 5.223812 1.426615 2.870603 0.000000 5.224069 3.288214 2.870626 1.426927 2.490578 0.000000 3.559602 3.556487 1.416539 1.416230 2.442268 2.442279 0.000000 4.573098 4.575024 2.443203 2.443216 1.416617 1.416357 2.775990 0.000000 1.483618 6.000583 1.532852 3.875188 2.591661 4.402418 2.546677 3.870858 0.000000 6.005020 1.483357 3.875609 1.532983 4.402543 2.591714 2.546867 3.870742 5.085569 0.000000 3.357086 6.704601 2.579030 4.390784 1.521034 3.864773 3.857595 2.537824 3.050920 5.923203 0.000000 6.704262 3.364306 4.390774 2.578766 3.865136 1.520950 3.857196 2.538061 5.923030 3.049830 5.069026 0.000000 3.697089 3.691617 2.167482 2.167271 3.434118 3.434220 1.099491 3.875481 2.716709 2.717135 4.741816 4.741380 0.000000 5.331978 5.335285 3.434123 3.434243 2.167145 2.166993 3.874482 1.098491 4.754152 4.754066 2.712238 2.712921 4.973973 0.000000 2.095299 6.560978 2.183461 4.564371 2.864440 4.926817 3.322820 4.211311 1.106726 5.825274 2.922850 6.417566 3.556602 4.963857 0.000000 2.103507 5.824223 2.159369 4.015145 3.471393 4.848599 2.601232 4.598255 1.106241 4.959551 4.121278 6.347146 2.309196 5.575759 1.769333 0.000000 6.568696 2.095450 4.565763 2.182940 4.926111 2.860902 3.324588 4.208548 5.827521 1.106754 6.416341 2.914495 3.560612 4.960166 6.637050 5.779115 0.000000 5.829523 2.103511 4.016468 2.159422 4.849039 3.470985 2.602430 4.598005 4.960736 1.106302 6.347723 4.119088 2.311514 5.575304 5.778232 4.616252 1.769501 0.000000 3.127513 7.360814 3.060401 4.901317 2.185180 4.406611 4.328031 3.129005 3.325155 6.410158 1.108349 5.577847 5.151236 3.241577 3.367248 4.421552 6.783907 6.771225 0.000000 4.457180 7.026480 3.463663 4.876157 2.175805 4.063502 4.602646 2.656162 4.097545 6.386904 1.103830 5.016756 5.571425 2.391645 3.871268 5.137947 6.824047 6.957962 1.779924 0.000000 3.177921 7.140425 2.799125 4.938757 2.191931 4.621725 4.172623 3.393739 2.780660 6.438791 1.105459 5.905391 4.899466 3.666221 2.275886 3.815680 7.066155 6.751772 1.781351 1.783935 0.000000 7.133473 3.215189 4.936906 2.806438 4.615283 2.191543 4.176083 3.386166 6.436523 2.797499 5.894932 1.105688 4.905911 3.654956 7.066194 6.751883 2.281054 3.827019 6.288395 5.945917 6.749693 0.000000 7.363684 3.106485 4.903935 3.048362 4.418285 2.185616 4.320981 3.142832 6.412582 3.299048 5.595619 1.108258 5.139439 3.264140 6.790706 6.769702 3.330353 4.396907 6.257849 5.453783 6.320390 1.781286 0.000000 7.029465 4.463290 4.875775 3.467308 4.060291 2.175816 4.604867 2.651455 6.386642 4.103371 5.010597 1.103775 5.575012 2.382753 6.821890 6.957841 3.877196 5.143491 5.430011 4.772699 5.948625 1.783918 1.779944 0.000000 1.024607 7.685375 2.950216 5.262847 3.229475 5.422772 4.153806 4.538751 2.120872 6.590363 2.863144 6.850373 4.493466 5.116578 2.385327 2.982679 7.096829 6.550864 2.412894 3.908134 2.692169 7.363226 7.538981 7.020486 0.000000 1.025505 6.973069 2.805864 4.652917 3.590767 5.162398 3.501139 4.691747 2.111805 5.729015 3.898741 6.584312 3.557802 5.488844 2.984107 2.486464 6.165627 5.484350 3.538422 4.978137 3.958839 6.865007 7.339848 6.928845 1.694201 0.000000 7.686828 1.024455 5.261849 2.951718 5.424223 3.235056 4.152052 4.542719 6.587234 2.120990 6.852381 2.874480 4.489301 5.122266 7.090376 6.546743 2.385100 2.982615 7.534537 7.019927 7.374098 2.739003 2.391772 3.915968 8.157752 7.570595 0.000000 6.969803 1.025435 4.649321 2.806328 5.162528 3.596292 3.496498 4.695474 5.722071 2.111946 6.585540 3.909791 3.548794 5.494668 6.155065 5.476865 2.984414 2.487092 7.340303 6.923424 6.874310 3.997671 3.529146 4.983199 7.565815 6.957321 1.694332 0.000000 1.5377036 0.5722751 0.4462212 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= 150 150 150 150 150 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 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= 5460 NPrTT= 27328 LenC2= 5175 LenP2D= 17725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.195375503015 -499.283914984012 -0.088539480997 -499.460520620457 -0.176605636445 -499.464802749819 -0.004282129362 -499.468494571694 -0.003691821875 -499.468523328105 -0.000028756411 -499.468542446935 -0.000019118831 -499.468636802281 -0.000094355345 -499.468636792632 0.000000009649 -499.468637026559 -0.000000233927 -499.468637076248 -0.000000049689 -499.468637085247 -0.000000008999 -499.468637085389 -0.000000000142 -499.468637085395 -0.000000000006 -499.468637085392 0.000000000003 -499.468637085 15 4.973666386963e+02 -2.556219078630e+03 8.615279123201e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.00772512e-03 -8.01677988e-01 -2.82075959e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002374714 0.002432026 -0.005914973 -0.002370110 0.002055716 0.006023533 0.004355286 0.007700334 -0.005880032 -0.004171461 0.007375349 0.006471905 0.000782234 -0.006928862 0.000097305 -0.001020796 -0.006776168 -0.000573368 0.000045563 0.001144413 0.000055255 0.000032656 0.001052812 0.000005822 0.009186270 0.005177954 -0.010620265 -0.009128733 0.004540830 0.010902786 0.009738771 -0.005108711 -0.003187444 -0.009756135 -0.005088522 0.002786109 0.000050422 0.005415652 0.000191624 -0.000041551 -0.005228036 -0.000171578 -0.002354802 0.001994640 0.004904746 0.000121947 -0.004180674 0.004089233 0.002414184 0.002308536 -0.004717924 -0.000252921 -0.003845289 -0.004383230 0.005015905 0.001004581 0.001991112 -0.002665135 -0.002990161 0.000767380 0.003496933 0.000512325 -0.003534747 -0.003501387 0.000304065 0.003572896 -0.005014001 0.001176873 -0.001919148 0.002591307 -0.002985157 -0.000958144 0.007705628 -0.011140369 0.003730675 -0.005707728 0.010249048 0.006523109 -0.007816148 -0.010752919 -0.004448997 0.005889088 0.010579714 -0.005803639 0.011140369 0.005134257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.474986541084 -499.475037019252 -0.000050478168 -499.475185920165 -0.000148900913 -499.475185776448 0.000000143717 -499.475186326539 -0.000000550091 -499.475186410636 -0.000000084097 -499.475186422954 -0.000000012318 -499.475186423492 -0.000000000538 -499.475186423552 -0.000000000060 -499.475186423573 -0.000000000022 -499.475186424 10 4.968330027195e+02 -2.538547982751e+03 8.531402540821e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 939524096 MDV= 871823349 LenX= 871823349 LenY= 871799804 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O 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 -13.969604 -13.969584 -9.920114 -9.920111 -9.909631 -9.909614 -9.900974 -9.900921 -9.895087 -9.895017 -9.894014 -9.894001 -0.801843 -0.795942 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1.036156 1.043453 1.058087 1.085946 1.089609 1.093403 1.129079 1.135592 1.147191 1.195363 1.199450 1.201174 1.269400 1.283696 1.317470 1.328624 1.383931 1.423309 1.438406 22.312682 22.538194 22.608742 22.627388 22.636255 22.647426 22.651328 22.720940 22.725315 22.827247 31.464706 31.477560 22.049904 22.049936 15.958490 15.958808 15.955433 15.955608 15.954530 15.954527 15.953425 15.954130 15.955965 15.956026 1.657635 1.755691 1.614406 1.550984 1.529569 1.513726 1.425156 1.568113 1.547443 1.325877 1.501016 1.097095 1.209898 1.176541 1.287745 1.371737 1.100084 1.254073 1.209191 1.022553 1.172299 1.271842 1.189088 1.174747 1.183507 1.293875 1.274419 1.408063 1.285058 1.169117 1.275434 1.654917 1.688819 1.469311 1.400333 1.163125 1.176952 1.512113 1.179967 1.209056 1.181958 1.068033 1.252201 1.232635 1.134024 0.974375 1.188349 0.965616 1.136490 1.140587 1.380676 1.086836 1.364730 1.227191 1.061665 1.369046 1.383173 1.315414 1.432214 1.197552 1.389622 1.360955 1.720075 1.323247 1.454827 1.910691 1.659798 1.637899 1.780380 2.344686 1.455068 2.002279 1.695456 1.946763 2.217238 2.018108 2.213032 1.498785 1.898131 1.746062 1.917840 1.655148 2.188097 1.513069 2.421618 2.234322 2.126597 1.837581 1.693043 2.099295 3.080674 2.120402 2.113509 3.455003 1.967454 2.156883 2.072518 2.329944 2.190581 2.077217 2.702505 3.159862 3.033457 3.022925 2.985746 3.004579 2.742103 2.823044 2.977671 2.980070 2.977975 2.797500 2.811976 2.686613 2.772167 2.658314 2.667152 2.869873 2.921970 2.931667 2.768287 2.993850 3.016118 2.707181 2.653440 2.860824 3.184282 3.032643 57.413799 57.418071 57.393348 57.411004 57.397755 57.391156 57.394025 57.396605 57.393229 57.387420 80.074194 80.073376 4.968330027195D+02 PT2526.400S 2018-04-17T02:56:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.502344 -0.502394 0.310387 0.310491 0.355036 0.354970 -0.570002 -0.661937 -0.599547 -0.599448 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0.60763 0.63843 0.64273 0.68409 0.69761 0.74262 0.76646 0.78119 0.80067 0.86249 0.88080 0.89404 0.92724 0.95969 0.96080 0.99216 0.99571 0.99929 1.03616 1.04345 1.05809 1.08595 1.08961 1.09340 1.12908 1.13559 1.14719 1.19536 1.19945 1.20117 1.26940 1.28370 1.31747 1.32862 1.38393 1.42331 1.43841 22.31268 22.53819 22.60874 22.62739 22.63626 22.64743 22.65133 22.72094 22.72531 22.82725 31.46471 31.47756 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.96960 -13.96958 -9.92011 -9.92011 -9.90963 -9.90961 -9.90097 -9.90092 -9.89509 -9.89502 -9.89401 -9.89400 -0.80184 -0.79594 -0.76744 -0.70702 -0.68887 -0.64097 -0.62774 -0.58697 -0.56749 -0.53479 -0.49294 -0.45515 -0.44245 -0.42765 -0.41360 -0.39389 -0.38699 -0.38030 -0.37135 -0.37015 -0.35714 -0.35522 -0.34797 -0.33921 -0.32264 -0.31208 -0.29909 -0.29003 -0.28903 -0.21490 -0.20822 -0.17181 -0.17082 -0.03304 -0.02954 0.05364 0.06732 0.09140 0.09873 0.10360 0.10901 0.11598 0.11859 0.13852 0.13906 0.14788 0.14916 0.15561 0.15909 0.16307 0.16639 0.17593 0.18342 0.18713 0.20145 0.20652 0.22588 0.24466 0.25000 0.25664 0.27191 0.28488 0.28551 0.29954 0.30491 0.31650 0.33098 0.33170 0.34441 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15933 0.83117 0.83792 0.74535 1.05998 1.08221 0.92634 0.36364 0.37409 0.16802 1.15933 0.83117 0.83779 0.74527 1.05549 1.08128 0.93212 0.35580 0.37232 0.17802 1.17441 0.81387 0.75402 0.42094 0.90412 0.90390 0.77076 -0.07204 -0.22028 0.20866 1.17441 0.81387 0.75398 0.42125 0.90441 0.90343 0.77101 -0.07276 -0.21933 0.20809 1.17440 0.81392 0.75392 0.41645 0.89847 0.90947 0.76726 -0.07006 -0.19045 0.19956 1.17440 0.81392 0.75400 0.41562 0.89813 0.90941 0.76770 -0.06891 -0.19362 0.20049 1.17439 0.81393 0.75027 0.56377 0.91635 0.92906 0.76908 0.18015 0.25847 0.28347 1.17438 0.81395 0.75019 0.55638 0.91336 0.92658 0.77730 0.14998 0.25398 0.26733 1.17431 0.81421 0.72659 0.68810 0.85863 0.93178 0.84755 0.15220 0.23667 0.14758 1.17431 0.81421 0.72655 0.68878 0.86017 0.93321 0.84461 0.15390 0.23928 0.14023 1.17419 0.81430 0.72202 0.73636 0.89707 0.91486 0.91776 0.19341 0.23079 0.23074 1.17419 0.81430 0.72207 0.73603 0.89626 0.91512 0.91826 0.19191 0.23286 0.22898 0.51676 0.24949 0.51765 0.25192 0.51447 0.27084 0.51676 0.25546 0.51446 0.27169 0.51673 0.25569 0.50829 0.26510 0.51127 0.25710 0.51043 0.26550 0.51015 0.26609 0.50844 0.26614 0.51137 0.25683 0.50445 0.21918 0.50239 0.23232 0.50446 0.21978 0.50236 0.23229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.548060 -0.548580 0.341638 0.341639 0.327056 0.328855 -0.638933 -0.583424 -0.577607 -0.575262 -0.831498 -0.829993 0.233750 0.230432 0.214690 0.227782 0.213859 0.227585 0.226615 0.231630 0.224071 0.223757 0.225420 0.231800 0.276375 0.265287 0.275762 0.265354 0.00000 -9.54814817e-03 -9.14586954e-01 -3.08337355e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0243 -2.3246 -0.0784 2.3261 -80.4611 -73.8003 -71.7211 0.0657 0.9024 -0.1554 -5.1336 1.5272 3.6064 0.0657 0.9024 -0.1554 3.4407 -24.5122 -5.2117 3.0001 -69.7917 -4.5797 1.4643 2.7538 -2.9042 -2.9990 -2664.9876 -878.7279 -183.9002 10.9649 -15.3252 12.8477 -11.2468 17.3277 -11.9768 -679.9996 -373.8528 -181.1090 -12.2461 -13.6693 -0.0333 0 -499.4751864 8.854E-9 2.259E-5 -3.8167144,1.135435,2.6812794,0.0488591,0.6708944,-0.1155036 C01 [X(C10H16N2)] -0.0095481 -0.914587 -0.0308337 @ -0.000011639 -0.000000432 -0.000005071 -0.000016232 0.000012954 -0.000006548 -0.000004135 0.000033966 0.000001735 -0.000034756 -0.000060668 0.000015752 -0.000034569 -0.000056638 0.000014462 -0.000024835 0.000047936 0.000026395 0.000038105 -0.000001343 -0.000067316 0.000040401 0.000022062 -0.000039687 0.000027944 -0.000026868 0.000061572 0.000030537 0.000020454 0.000042934 -0.000002994 0.000022464 0.000038513 0.000007642 0.000021556 0.000012191 0.000000795 0.000002191 0.000024141 0.000000463 -0.000004625 0.000006248 -0.000012092 -0.000006273 -0.000018816 -0.000006004 0.000006263 -0.000006802 -0.000010836 0.000005588 -0.000026700 -0.000000162 -0.000001361 0.000009407 -0.000004513 0.000007834 -0.000018596 -0.000001440 -0.000009691 -0.000005618 0.000003558 -0.000002618 -0.000024397 -0.000009857 -0.000009527 -0.000030192 -0.000000252 -0.000006202 -0.000011097 -0.000003578 0.000001331 0.000014381 0.000001633 0.000022981 -0.000002759 0.000008512 -0.000006549 -0.000007051 0.000014411 -0.000030046 -0.000005347 0.000003895 -0.000004736 0.000008270 148.12040000000002 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000294873 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18214.inp" -scrdir="/scratch/" chk=000294873-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 000294873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000034 0.027843 0.008901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.856242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.0995502196 152 352 152 45 45 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.113264 0.000000 2.559084 4.800142 0.000000 4.802515 2.559142 2.491294 0.000000 3.284806 5.223811 1.426615 2.870603 0.000000 5.224069 3.288214 2.870626 1.426927 2.490577 0.000000 3.559601 3.556487 1.416539 1.416230 2.442268 2.442280 0.000000 4.573098 4.575024 2.443204 2.443216 1.416617 1.416356 2.775991 0.000000 1.483618 6.000582 1.532852 3.875187 2.591661 4.402418 2.546676 3.870857 0.000000 6.005020 1.483357 3.875609 1.532983 4.402542 2.591714 2.546867 3.870742 5.085568 0.000000 3.357086 6.704601 2.579030 4.390784 1.521034 3.864773 3.857595 2.537824 3.050920 5.923202 0.000000 6.704263 3.364306 4.390774 2.578767 3.865136 1.520951 3.857197 2.538061 5.923030 3.049830 5.069026 0.000000 3.697089 3.691617 2.167481 2.167271 3.434117 3.434220 1.099491 3.875481 2.716708 2.717136 4.741816 4.741380 0.000000 5.331978 5.335286 3.434124 3.434243 2.167145 2.166993 3.874482 1.098491 4.754152 4.754066 2.712237 2.712921 4.973973 0.000000 2.095298 6.560978 2.183462 4.564371 2.864440 4.926817 3.322820 4.211311 1.106727 5.825274 2.922851 6.417567 3.556602 4.963858 0.000000 2.103507 5.824223 2.159369 4.015145 3.471392 4.848600 2.601232 4.598255 1.106241 4.959552 4.121278 6.347146 2.309196 5.575759 1.769332 0.000000 6.568695 2.095450 4.565762 2.182940 4.926110 2.860902 3.324588 4.208548 5.827520 1.106754 6.416341 2.914496 3.560612 4.960166 6.637050 5.779115 0.000000 5.829523 2.103511 4.016467 2.159422 4.849038 3.470985 2.602429 4.598005 4.960735 1.106302 6.347723 4.119088 2.311514 5.575304 5.778232 4.616252 1.769501 0.000000 3.127513 7.360814 3.060401 4.901317 2.185180 4.406610 4.328031 3.129005 3.325155 6.410157 1.108349 5.577847 5.151235 3.241576 3.367249 4.421552 6.783907 6.771224 0.000000 4.457180 7.026480 3.463664 4.876156 2.175806 4.063502 4.602646 2.656162 4.097545 6.386904 1.103830 5.016756 5.571424 2.391644 3.871269 5.137947 6.824047 6.957962 1.779924 0.000000 3.177921 7.140425 2.799125 4.938757 2.191931 4.621725 4.172622 3.393739 2.780659 6.438791 1.105459 5.905391 4.899465 3.666222 2.275886 3.815679 7.066155 6.751771 1.781352 1.783936 0.000000 7.133473 3.215189 4.936906 2.806438 4.615283 2.191543 4.176083 3.386165 6.436523 2.797498 5.894932 1.105688 4.905911 3.654956 7.066194 6.751883 2.281054 3.827018 6.288395 5.945917 6.749693 0.000000 7.363683 3.106485 4.903934 3.048362 4.418284 2.185615 4.320981 3.142832 6.412581 3.299047 5.595618 1.108258 5.139438 3.264140 6.790706 6.769702 3.330353 4.396906 6.257848 5.453783 6.320390 1.781286 0.000000 7.029464 4.463290 4.875775 3.467308 4.060291 2.175816 4.604867 2.651455 6.386641 4.103370 5.010597 1.103775 5.575012 2.382753 6.821890 6.957841 3.877196 5.143490 5.430011 4.772698 5.948625 1.783918 1.779945 0.000000 1.024607 7.685375 2.950216 5.262846 3.229475 5.422771 4.153805 4.538751 2.120872 6.590362 2.863144 6.850373 4.493465 5.116578 2.385327 2.982679 7.096829 6.550864 2.412894 3.908133 2.692168 7.363226 7.538980 7.020485 0.000000 1.025505 6.973069 2.805864 4.652916 3.590767 5.162398 3.501139 4.691747 2.111805 5.729015 3.898742 6.584312 3.557802 5.488844 2.984107 2.486465 6.165627 5.484349 3.538422 4.978137 3.958839 6.865007 7.339847 6.928844 1.694201 0.000000 7.686828 1.024455 5.261849 2.951719 5.424223 3.235057 4.152053 4.542720 6.587234 2.120990 6.852381 2.874480 4.489302 5.122267 7.090377 6.546744 2.385101 2.982616 7.534537 7.019928 7.374098 2.739002 2.391772 3.915969 8.157752 7.570595 0.000000 6.969803 1.025435 4.649321 2.806329 5.162528 3.596293 3.496498 4.695474 5.722070 2.111946 6.585540 3.909791 3.548794 5.494669 6.155065 5.476865 2.984415 2.487092 7.340303 6.923424 6.874310 3.997670 3.529146 4.983200 7.565815 6.957321 1.694332 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,8,7,9,10,5,6,3,4,1,2/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s4;s5s6;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5377035 0.5722752 0.4462213 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= 5460 NPrTT= 27328 LenC2= 5175 LenP2D= 17725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.54D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.212858102334 -499.295567395664 -0.082709293330 -499.467050247968 -0.171482852304 -499.471484765579 -0.004434517611 -499.474952530624 -0.003467765045 -499.474992544009 -0.000040013386 -499.475015319857 -0.000022775848 -499.475186296544 -0.000170976687 -499.475186490120 -0.000000193575 -499.475186613111 -0.000000122991 -499.475186699532 -0.000000086422 -499.475186707536 -0.000000008003 -499.475186707782 -0.000000000246 -499.475186707798 -0.000000000016 -499.475186707806 -0.000000000008 -499.475186708 15 4.968330186652e+02 -2.538548043207e+03 8.531402876144e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409920. 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= 11628 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= 5.53D-15 1.15D-09 XBig12= 2.83D+02 8.77D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 7.69D+01 2.09D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.80D-01 5.39D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.18D-05 6.03D-04. 42 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 2.60D-09 5.96D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.30D-14 1.94D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 6.88D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.059 -0.034 128.309 4.039 -0.011 79.377 277.400 -0.080 239.892 12.932 -0.062 128.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1148.200S 2018-04-17T03:01:19.000+02:00 -13.96961 -13.96957 -9.92011 -9.92011 -9.90963 -9.90962 -9.90097 -9.90092 -9.89509 -9.89502 -9.89401 -9.89400 -0.80184 -0.79594 -0.76744 -0.70702 -0.68887 -0.64097 -0.62774 -0.58696 -0.56749 -0.53479 -0.49294 -0.45515 -0.44245 -0.42765 -0.41360 -0.39389 -0.38699 -0.38029 -0.37135 -0.37015 -0.35714 -0.35522 -0.34797 -0.33922 -0.32264 -0.31207 -0.29909 -0.29003 -0.28903 -0.21490 -0.20822 -0.17181 -0.17082 -0.03304 -0.02954 0.05364 0.06732 0.09140 0.09872 0.10360 0.10901 0.11598 0.11859 0.13851 0.13906 0.14788 0.14916 0.15561 0.15909 0.16307 0.16639 0.17593 0.18342 0.18713 0.20145 0.20652 0.22588 0.24466 0.25001 0.25663 0.27191 0.28488 0.28550 0.29953 0.30491 0.31650 0.33097 0.33169 0.34441 0.37053 0.37327 0.37821 0.38953 0.39260 0.39769 0.40492 0.41400 0.42251 0.43319 0.44070 0.44248 0.46172 0.47447 0.48073 0.49741 0.51592 0.51797 0.53283 0.56865 0.59615 0.60429 0.60762 0.63844 0.64273 0.68410 0.69762 0.74262 0.76646 0.78120 0.80069 0.86249 0.88080 0.89404 0.92724 0.95969 0.96080 0.99216 0.99572 0.99929 1.03616 1.04345 1.05809 1.08595 1.08961 1.09340 1.12907 1.13559 1.14719 1.19535 1.19945 1.20117 1.26940 1.28369 1.31747 1.32862 1.38393 1.42331 1.43840 22.31268 22.53819 22.60874 22.62739 22.63626 22.64743 22.65133 22.72094 22.72531 22.82725 31.46471 31.47756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N C C C C C C C C C C H H H H H H H H H H H H H H H H -0.548043 -0.548587 0.341643 0.341709 0.327124 0.328731 -0.638947 -0.583416 -0.577698 -0.575190 -0.831546 -0.829990 0.233764 0.230437 0.214692 0.227788 0.213840 0.227576 0.226627 0.231640 0.224085 0.223755 0.225434 0.231801 0.276370 0.265277 0.275767 0.265357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.006397 -0.007463 0.341643 0.341709 0.327124 0.328731 -0.405182 -0.352978 -0.135218 -0.133774 -0.149194 -0.148999 0.00000 9.62537737e-04 9.15195832e-01 -5.78740974e-04 1.65058899e+02 -3.41624186e-02 1.28309209e+02 4.03852673e+00 -1.11578212e-02 7.93766723e+01 -15.4144 -7.1953 -1.4341 -0.0003 -0.0002 0.0005 55.3645 57.8373 81.6980 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 55.2929 57.8176 81.6957 106.3235 128.8589 142.7784 209.4888 210.1318 216.9560 233.7084 290.5926 308.9487 319.0486 357.5524 400.4743 427.6831 468.1837 501.4895 542.9092 614.0160 622.7950 628.1894 717.4780 743.5498 762.1648 789.2557 855.1748 867.6186 888.0020 913.8772 980.2514 1017.8555 1033.0928 1035.8459 1052.4101 1066.1827 1087.7392 1105.9412 1126.7861 1193.0215 1201.0568 1267.9367 1276.4619 1324.9629 1325.7208 1327.4838 1329.4466 1376.0789 1390.4629 1395.2257 1397.6147 1453.5461 1454.5752 1474.8305 1475.0109 1477.6738 1479.8375 1500.6022 1574.0659 1618.5310 1643.9320 1644.1387 2965.7517 2966.3889 2986.1738 2986.6387 3040.0418 3040.5502 3043.2935 3044.0571 3078.5646 3078.6722 3091.2589 3102.0714 3453.6717 3455.0665 3580.9006 3582.4884 2.3970 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