Gaussian 09 GINC-KIMIK2065 CBGUSER 000298679 EM64L-G09RevD.01 18-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 164.11979999999994 0 1 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13280.inp" -scrdir="/scratch/" chk=000298679.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298679 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 (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 1 1 2 2 2 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 3 12 4 5 6 6 7 9 8 10 11 8 14 15 16 17 18 19 20 21 12 22 13 23 24 25 1.3868 1.4066 1.4316 1.4305 1.4083 1.356 1.383 1.4745 1.3833 1.4767 1.4559 1.4357 1.0711 1.0713 1.1012 1.1049 1.099 1.1003 1.1016 1.1006 1.3703 1.0709 1.4653 1.1044 1.1045 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 5 1 2 2 7 2 2 8 2 2 3 4 4 8 5 5 7 4 4 4 16 16 17 5 5 5 19 19 20 6 6 12 1 1 11 12 12 12 23 23 24 1 2 2 2 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 12 12 12 13 13 13 13 13 13 12 5 6 6 6 7 9 9 8 10 10 3 11 11 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 11 13 13 23 24 25 24 25 25 108.3772 108.1932 125.671 126.1254 107.7692 107.3137 122.7513 129.9337 107.2704 123.6614 129.0528 123.9881 126.5536 109.4536 108.5541 126.5912 124.8543 108.657 126.5766 124.766 112.3734 111.512 111.4405 106.3517 107.5004 107.3634 111.7691 110.7113 112.4042 106.9144 108.0118 106.7425 105.1167 125.8021 129.0584 109.2814 114.9347 135.7835 111.6064 111.6026 111.9549 106.5422 107.444 107.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 5 5 6 6 4 4 6 6 4 4 5 5 1 1 2 2 9 9 2 2 2 7 7 7 2 2 10 10 2 2 2 8 8 8 2 2 3 3 4 4 14 14 6 6 22 22 1 1 1 11 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 13 6 11 13 7 9 7 9 8 10 8 10 3 11 3 11 2 11 8 14 8 14 16 17 18 16 17 18 7 15 7 15 19 20 21 19 20 21 12 22 12 22 5 15 5 15 1 13 1 13 23 24 25 23 24 25 0.4107 -0.4737 179.7139 1.111 -179.2634 179.9974 -0.3769 -0.9397 177.7487 -179.8197 -1.1314 -30.2296 148.8935 148.4607 -32.4163 179.0493 -0.2036 -0.8525 179.3624 179.5581 -0.227 -52.9349 66.3721 -173.6667 126.599 -114.094 5.8672 0.4162 -179.8168 -178.178 1.589 79.0389 -161.8883 -42.6142 -102.574 16.4987 135.7729 -179.3124 -0.9206 -0.0836 178.3083 0.2775 -179.4948 -179.9327 0.295 0.3358 -179.9082 -177.9845 1.7715 -59.8193 59.2722 179.6968 120.4346 -120.4738 -0.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4948 LenP2D= 17087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.49D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.01088 0.01178 0.01245 0.01355 0.01458 0.01519 0.01621 0.01755 0.01873 0.01919 0.01958 0.02065 0.02167 0.03570 0.04361 0.07071 0.07229 0.07506 0.07560 0.07573 0.07577 0.12868 0.14121 0.15874 0.16000 0.16000 0.16000 0.16004 0.16008 0.16014 0.16030 0.16087 0.16558 0.17449 0.22659 0.22898 0.24293 0.24788 0.25035 0.25781 0.28624 0.31891 0.32937 0.33196 0.33256 0.33504 0.33517 0.33564 0.33612 0.33713 0.34093 0.34466 0.35016 0.35246 0.36160 0.36834 0.37081 0.37144 0.39177 0.39940 0.41710 0.43860 0.45140 0.45687 0.48222 0.49356 0.52578 0.58420 RFO step: Lambda=-2.41055129D-07. 1 2 0.00092965 0.00000057 0.00000052 0.00000012 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 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 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 2.77021 2.65254 2.69457 2.69608 2.66320 2.57627 2.63279 2.83911 2.63255 2.84118 2.72922 2.72773 2.05806 2.05869 2.09121 2.08593 2.08464 2.09414 2.08405 2.09023 2.61178 2.05094 2.82319 2.08796 2.08769 2.08157 1.90355 1.90936 2.18802 2.18529 1.81394 1.86352 2.15797 2.26119 1.86407 2.16350 2.25495 2.09652 2.22554 1.96098 1.89453 2.17618 2.21248 1.89322 2.17733 2.21260 1.95937 1.96089 1.89700 1.86271 1.88511 1.89644 1.97490 1.89738 1.96380 1.86773 1.87602 1.87941 1.84447 2.22044 2.21771 1.90166 2.03459 2.34687 1.93816 1.93807 1.92400 1.87562 1.89256 1.89383 0.01768 -0.01217 3.14028 0.01049 3.12102 3.11913 -0.05354 -0.00446 3.10114 -3.11316 -0.00755 -0.64497 2.47736 2.45857 -0.70228 3.10816 -0.01691 -0.01228 3.12602 -3.12032 0.01798 -0.92790 1.17176 -3.01212 2.17510 -2.00842 0.09089 -0.00316 3.12997 -3.10623 0.02690 1.34546 -2.86533 -0.78522 -1.84059 0.23180 2.31191 -3.11340 -0.00618 0.01018 3.11740 0.00983 -3.12309 -3.12838 0.02189 0.00181 3.12979 -3.10548 0.02250 -1.06080 1.02509 3.12450 2.09518 -2.10211 -0.00270 -0.00005 0.00009 -0.00012 -0.00011 0.00002 0.00004 0.00003 -0.00001 0.00004 -0.00004 -0.00010 -0.00007 -0.00008 -0.00009 -0.00003 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00008 -0.00004 -0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 -0.00002 -0.00003 0.00006 -0.00003 -0.00002 0.00005 -0.00004 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00008 0.00007 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00037 -0.00010 -0.00017 0.00001 0.00010 0.00002 0.00020 0.00003 0.00014 -0.00027 -0.00005 -0.00004 -0.00006 -0.00005 -0.00008 -0.00003 -0.00005 -0.00002 -0.00006 -0.00003 -0.00002 0.00014 -0.00007 -0.00007 -0.00001 -0.00001 0.00005 0.00006 -0.00010 0.00003 -0.00003 0.00020 -0.00018 0.00003 0.00010 -0.00013 -0.00013 0.00019 -0.00005 0.00001 -0.00021 0.00020 -0.00005 -0.00017 0.00023 -0.00017 -0.00012 -0.00022 0.00017 0.00011 0.00027 -0.00010 -0.00012 -0.00010 0.00011 0.00005 0.00019 0.00024 0.00007 -0.00031 -0.00022 -0.00005 0.00027 -0.00015 -0.00015 -0.00021 0.00022 0.00015 0.00017 0.00026 -0.00021 -0.00020 -0.00002 -0.00020 0.00023 0.00005 0.00006 -0.00013 -0.00019 -0.00039 -0.00048 -0.00031 -0.00018 -0.00002 -0.00007 -0.00022 -0.00002 -0.00003 0.00016 0.00015 -0.00005 -0.00004 0.00007 -0.00026 -0.00025 -0.00014 -0.00008 -0.00016 0.00012 0.00004 0.00015 0.00014 0.00023 -0.00009 -0.00009 0.00000 -0.00006 -0.00003 0.00010 0.00012 0.00006 0.00015 0.00008 0.00016 0.00008 0.00005 0.00004 0.00002 -0.00014 -0.00007 -0.00010 -0.00012 -0.00004 -0.00007 -0.00018 0.00010 -0.00022 -0.00018 0.00003 0.00000 0.00008 -0.00009 0.00009 -0.00013 -0.00006 -0.00006 -0.00009 -0.00010 -0.00001 0.00002 -0.00007 -0.00005 -0.00005 -0.00002 -0.00009 0.00000 -0.00014 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00015 0.00008 0.00005 -0.00021 0.00016 -0.00008 -0.00007 0.00015 -0.00007 -0.00006 0.00013 -0.00006 -0.00004 0.00010 -0.00008 -0.00009 0.00012 0.00015 -0.00006 -0.00003 -0.00012 0.00012 -0.00009 0.00010 0.00002 -0.00002 -0.00017 0.00014 0.00003 0.00011 -0.00027 0.00016 -0.00004 -0.00005 0.00014 0.00004 -0.00005 -0.00005 0.00004 0.00002 -0.00006 0.00027 0.00016 0.00033 0.00021 -0.00025 -0.00021 -0.00031 -0.00026 -0.00118 -0.00104 -0.00112 -0.00098 0.00003 -0.00008 -0.00019 -0.00005 -0.00005 0.00008 -0.00063 -0.00056 -0.00058 -0.00078 -0.00071 -0.00073 0.00014 0.00007 0.00010 0.00003 -0.00071 -0.00058 -0.00057 -0.00066 -0.00053 -0.00052 -0.00003 0.00011 0.00010 0.00024 0.00003 0.00010 -0.00011 -0.00004 -0.00006 0.00002 -0.00021 -0.00012 -0.00035 -0.00035 -0.00035 -0.00044 -0.00045 -0.00044 -0.00023 0.00047 -0.00032 -0.00035 0.00004 0.00010 0.00010 0.00011 0.00011 0.00001 -0.00033 -0.00011 -0.00014 -0.00015 -0.00005 -0.00006 -0.00010 -0.00011 -0.00007 -0.00007 -0.00012 -0.00001 0.00000 -0.00007 -0.00008 0.00000 -0.00006 0.00005 0.00008 -0.00012 -0.00002 0.00004 0.00005 -0.00010 0.00008 -0.00012 0.00003 -0.00021 0.00011 0.00010 -0.00006 -0.00027 0.00033 -0.00011 -0.00022 0.00033 -0.00025 -0.00021 -0.00010 0.00031 0.00005 0.00024 -0.00022 0.00000 -0.00020 0.00021 0.00007 0.00017 0.00008 0.00022 -0.00029 -0.00011 -0.00032 0.00043 -0.00019 -0.00020 -0.00007 0.00026 0.00010 0.00012 0.00030 -0.00020 -0.00025 0.00025 -0.00005 0.00056 0.00026 -0.00019 -0.00034 -0.00050 -0.00065 -0.00165 -0.00136 -0.00130 -0.00100 -0.00005 -0.00030 -0.00021 -0.00009 0.00010 0.00023 -0.00068 -0.00060 -0.00051 -0.00104 -0.00097 -0.00087 0.00006 -0.00009 0.00022 0.00007 -0.00056 -0.00044 -0.00034 -0.00074 -0.00062 -0.00052 -0.00008 0.00008 0.00019 0.00036 0.00010 0.00025 -0.00003 0.00013 0.00001 0.00008 -0.00016 -0.00010 -0.00049 -0.00042 -0.00044 -0.00056 -0.00049 -0.00051 2.76998 2.65301 2.69425 2.69574 2.66324 2.57636 2.63290 2.83922 2.63266 2.84119 2.72889 2.72763 2.05792 2.05854 2.09116 2.08587 2.08454 2.09403 2.08398 2.09016 2.61167 2.05093 2.82318 2.08789 2.08761 2.08157 1.90349 1.90941 2.18810 2.18518 1.81392 1.86357 2.15802 2.26109 1.86414 2.16339 2.25499 2.09631 2.22566 1.96108 1.89446 2.17591 2.21281 1.89311 2.17712 2.21293 1.95911 1.96068 1.89689 1.86302 1.88516 1.89667 1.97468 1.89738 1.96361 1.86794 1.87610 1.87958 1.84455 2.22065 2.21742 1.90155 2.03427 2.34730 1.93797 1.93787 1.92393 1.87588 1.89266 1.89395 0.01798 -0.01237 3.14003 0.01074 3.12097 3.11968 -0.05328 -0.00465 3.10081 -3.11366 -0.00820 -0.64662 2.47600 2.45727 -0.70328 3.10811 -0.01721 -0.01249 3.12593 -3.12022 0.01821 -0.92858 1.17115 -3.01263 2.17406 -2.00939 0.09001 -0.00310 3.12988 -3.10602 0.02697 1.34490 -2.86577 -0.78557 -1.84133 0.23119 2.31139 -3.11348 -0.00610 0.01037 3.11775 0.00992 -3.12283 -3.12842 0.02201 0.00182 3.12987 -3.10565 0.02240 -1.06129 1.02467 3.12406 2.09462 -2.10260 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000033 0.003437 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.540554e-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 1 1 2 2 2 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 13 13 13 3 12 4 5 6 6 7 9 8 10 11 8 14 15 16 17 18 19 20 21 12 22 13 23 24 25 1.4659 1.4037 1.4259 1.4267 1.4093 1.3633 1.3932 1.5024 1.3931 1.5035 1.4442 1.4435 1.0891 1.0894 1.1066 1.1038 1.1031 1.1082 1.1028 1.1061 1.3821 1.0853 1.494 1.1049 1.1048 1.1015 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 4 4 5 1 2 2 7 2 2 8 2 2 3 4 4 8 5 5 7 4 4 4 16 16 17 5 5 5 19 19 20 6 6 12 1 1 11 12 12 12 23 23 24 1 2 2 2 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 12 12 12 13 13 13 13 13 13 12 5 6 6 6 7 9 9 8 10 10 3 11 11 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 12 22 22 11 13 13 23 24 25 24 25 25 109.0653 109.3983 125.3645 125.2079 103.9309 106.772 123.6424 129.5569 106.8032 123.9595 129.1993 120.1218 127.5142 112.3561 108.5483 124.6857 126.7657 108.4734 124.7521 126.7725 112.2635 112.3509 108.6899 106.7253 108.009 108.658 113.1534 108.7119 112.5175 107.0131 107.4882 107.6822 105.6804 127.2218 127.0653 108.9568 116.5734 134.4657 111.0485 111.0433 110.2369 107.4652 108.4357 108.5082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 3 3 5 5 6 6 4 4 6 6 4 4 5 5 1 1 2 2 9 9 2 2 2 7 7 7 2 2 10 10 2 2 2 8 8 8 2 2 3 3 4 4 14 14 6 6 22 22 1 1 1 11 11 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 3 12 12 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 13 6 11 13 7 9 7 9 8 10 8 10 3 11 3 11 2 11 8 14 8 14 16 17 18 16 17 18 7 15 7 15 19 20 21 19 20 21 12 22 12 22 5 15 5 15 1 13 1 13 23 24 25 23 24 1.0128 -0.6975 179.9248 0.6012 178.821 178.7128 -3.0674 -0.2557 177.6824 -178.3709 -0.4328 -36.954 141.9423 140.8658 -40.2379 178.0844 -0.969 -0.7035 179.1077 -178.7813 1.03 -53.1648 67.1367 -172.5815 124.6242 -115.0742 5.2075 -0.181 179.3342 -177.9741 1.5411 77.0894 -164.1712 -44.9899 -105.4579 13.2814 132.4627 -178.3847 -0.3541 0.5831 178.6137 0.563 -178.9397 -179.2432 1.254 0.1037 179.3238 -177.931 1.2891 -60.7796 58.7334 179.0206 120.0452 -120.4418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.574708 0.000000 1.386770 2.440782 0.000000 4.377343 1.431630 3.060133 0.000000 4.712008 1.430504 3.724560 2.318349 0.000000 2.215799 1.408333 1.356037 2.526736 2.530852 0.000000 5.656832 2.267352 4.357686 1.383044 2.290336 3.629469 0.000000 5.820192 2.266046 4.665975 2.288620 1.383343 3.630585 1.435720 0.000000 4.249108 2.551037 2.969571 1.474514 3.730394 3.052095 2.589417 3.737991 0.000000 4.991222 2.562923 4.337256 3.737554 1.476661 3.080731 3.738033 2.582276 5.074978 0.000000 2.264737 2.558387 2.296407 3.837093 3.185620 1.455895 4.787073 4.481328 4.410215 3.105468 0.000000 1.406587 3.613296 2.265295 4.727259 4.450452 2.244506 5.853950 5.717713 4.949370 4.379950 1.370275 0.000000 2.421415 5.055284 3.612981 6.182529 5.786835 3.705758 7.298783 7.094894 6.342297 5.494145 2.627291 1.465256 0.000000 6.568960 3.308907 5.235664 2.196839 3.316057 4.631491 1.071083 2.228489 2.980326 4.724648 5.825340 6.854997 8.303657 0.000000 6.828699 3.307777 5.706731 3.314343 2.197151 4.633821 2.227787 1.071286 4.726848 2.966058 5.357335 6.639747 7.970980 2.658714 0.000000 3.873152 2.850943 2.815815 2.150108 4.143220 2.984266 3.344520 4.353819 1.101203 5.367306 4.138356 4.538081 5.834530 3.796450 5.367789 0.000000 3.923157 2.925539 2.652457 2.142352 4.165570 3.139010 3.275658 4.315296 1.104852 5.401157 4.544055 4.864648 6.222883 3.685852 5.309906 1.765901 0.000000 5.311583 3.459874 4.051528 2.136965 4.445676 4.126350 2.766317 4.130546 1.098979 5.873595 5.468756 6.032551 7.411506 2.740211 4.993412 1.774330 1.775716 0.000000 5.127154 3.028002 4.662517 4.236771 2.143900 3.337002 4.305763 3.205179 5.505662 1.100292 2.967696 4.274502 5.237208 5.281638 3.549615 5.601499 5.947746 6.316710 0.000000 6.034349 3.447108 5.340125 4.424561 2.131805 4.126576 4.111449 2.754749 5.841619 1.101587 4.190970 5.436994 6.498194 4.972687 2.734014 6.251410 6.171245 6.535814 1.769017 0.000000 4.476386 2.810849 3.991807 4.117748 2.151934 2.909791 4.365681 3.378798 5.305637 1.100633 2.793092 3.867534 4.900571 5.387509 3.856128 5.584540 5.421556 6.209028 1.780719 1.767321 0.000000 3.310381 2.932957 3.321191 4.272458 3.111962 2.256221 4.983971 4.420068 5.069513 2.678014 1.070886 2.207649 3.101191 6.028687 5.152016 4.820945 5.353037 6.067421 2.210187 3.706316 2.538152 0.000000 2.727683 5.625674 3.987859 6.759374 6.334182 4.263697 7.881799 7.659359 6.894941 5.970565 3.332722 2.135062 1.104417 8.891219 8.524401 6.486596 6.615257 7.977440 5.847403 6.911060 5.211515 3.859846 0.000000 2.723694 5.622423 3.988370 6.597580 6.497917 4.264635 7.791411 7.739541 6.549648 6.358707 3.332889 2.135056 1.104471 8.744749 8.660591 5.888710 6.448341 7.568674 6.051011 7.401636 5.858693 3.848362 1.770367 0.000000 3.373213 5.416376 4.402302 6.647008 5.923039 4.190275 7.639654 7.261645 6.985015 5.406964 2.859977 2.137171 1.101610 8.670068 8.047647 6.482103 6.985278 8.047454 4.971664 6.349075 4.865743 2.938747 1.778402 1.777943 0.000000 1.5365545 0.5592130 0.4241687 -9.92665 -9.92335 -9.92314 -9.91924 -9.89843 -9.87987 -9.87858 -9.87595 -1.07098 -0.90681 -0.80324 -0.75808 -0.71005 -0.70792 -0.66790 -0.65547 -0.58095 -0.57629 -0.55799 -0.51296 -0.48402 -0.45259 -0.44060 -0.43454 -0.40455 -0.39925 -0.39111 -0.37948 -0.37454 -0.36886 -0.36328 -0.35890 -0.34607 -0.34468 -0.32731 -0.32342 -0.30830 -0.27374 -0.24597 -0.23964 -0.20181 -0.17015 -0.05905 -0.01418 0.02800 0.04414 0.04958 0.07681 0.08681 0.10253 0.11481 0.12254 0.13050 0.13914 0.14160 0.14369 0.15432 0.15851 0.16340 0.17084 0.17629 0.18335 0.18690 0.19709 0.20639 0.22165 0.22885 0.23701 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.85382 -14.05431 -14.04550 -9.98422 -9.98091 -9.92665 -9.92335 -9.92314 -9.91924 -9.89843 -9.87987 -9.87858 -9.87595 -1.07098 -0.90681 -0.80324 -0.75808 -0.71005 -0.70792 -0.66790 -0.65547 -0.58095 -0.57629 -0.55799 -0.51296 -0.48402 -0.45259 -0.44060 -0.43454 -0.40455 -0.39925 -0.39111 -0.37948 -0.37454 -0.36886 -0.36328 -0.35890 -0.34607 -0.34468 -0.32731 -0.32342 -0.30830 -0.27374 -0.24597 -0.23964 -0.20181 -0.17015 -0.05905 -0.01418 0.02800 0.04414 0.04958 0.07681 0.08681 0.10253 0.11481 0.12254 0.13050 0.13914 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-0.37958 -0.43578 0.01669 0.45055 -0.18109 0.00570 1.06095 0.15902 0.44591 -0.43795 -0.45944 -0.45704 1.04566 0.24646 -0.06958 -0.62971 0.04324 -0.61250 -0.65880 -0.63572 -0.66559 0.18946 -0.21250 0.01095 -0.59393 -0.02504 -0.13820 -0.63398 0.17925 -0.22038 -0.24270 -0.17132 0.21707 0.33908 -0.12681 -0.14682 -0.62775 0.14906 -0.08935 -0.73191 -0.58078 0.33663 -0.16621 0.17041 0.21107 0.03010 0.16157 -0.36334 -0.02314 0.01934 0.10991 0.16911 -0.19365 -0.37567 -0.24698 -0.09617 0.10668 -0.13673 0.05154 0.11203 0.57072 -1.25800 -0.44731 0.20012 0.41941 0.11418 -0.47390 -0.31522 0.05023 -0.07714 0.20783 -2.03443 1.11676 0.36165 0.27604 0.13748 -0.00676 0.27910 -0.69723 0.32540 0.52003 0.23546 -0.34813 0.17214 0.03862 -0.09725 -0.07860 0.00597 -0.07179 0.00341 -0.00056 -0.02917 0.02420 -0.11414 -0.03539 -0.02057 -0.07888 0.00122 -0.00361 0.00150 0.00864 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13258 0.85897 0.97679 0.91121 1.02089 1.13092 1.21839 0.23093 0.29693 0.40711 1.15917 0.83106 0.82496 0.73537 0.95731 0.99201 1.14356 0.08869 0.12470 0.41335 1.16015 0.82978 0.92363 0.82252 0.72150 1.09423 0.96992 -0.01234 0.26080 0.28872 1.17437 0.81418 0.76223 0.26883 0.85873 0.86281 0.84763 -0.05784 -0.13402 0.20746 1.17433 0.81422 0.75830 0.26544 0.89008 0.82208 0.86698 -0.06239 -0.13723 0.21726 1.17433 0.81420 0.77715 0.28514 0.85877 0.87961 0.84497 0.00372 0.07147 0.17840 1.17430 0.81421 0.74561 0.52195 0.93153 0.89918 0.82124 0.16512 0.08636 0.27471 1.17431 0.81420 0.74690 0.51780 0.92037 0.91202 0.81676 0.12910 0.12137 0.27204 1.17413 0.81433 0.72311 0.71189 0.94233 0.87796 0.93858 0.21223 0.16194 0.23141 1.17414 0.81433 0.72256 0.71899 0.93679 0.89398 0.92635 0.23799 0.17949 0.20819 1.17424 0.81414 0.74622 0.52930 0.88433 0.93349 0.85642 0.03448 0.23703 0.26737 1.17447 0.81397 0.78271 0.30304 0.96999 0.75374 0.80448 -0.10351 -0.00611 0.15413 1.17412 0.81437 0.72381 0.71215 0.87946 0.94354 0.94351 0.14856 0.22417 0.22166 0.52215 0.21819 0.52229 0.21909 0.50908 0.25788 0.50549 0.23574 0.51095 0.26003 0.51341 0.26844 0.50892 0.24385 0.51023 0.24660 0.51528 0.20296 0.50448 0.24031 0.50455 0.24009 0.50663 0.24931 1.9225 2.9327 -1.3828 3.7695 -66.3616 -73.2318 -80.3690 6.3100 -2.9642 2.0264 6.9592 0.0890 -7.0482 6.3100 -2.9642 2.0264 32.1239 4.3705 4.4057 -16.5937 12.3133 -7.7243 6.9118 -0.4839 -4.3479 -0.6810 -2132.3999 -927.5383 -147.5003 20.3046 -12.4602 -12.8798 -0.2992 2.3672 -4.5416 -540.5177 -450.6025 -181.7727 11.5486 -12.8685 -4.3906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584749 0.000000 1.465932 2.402728 0.000000 4.377494 1.425904 3.011679 0.000000 4.701995 1.426706 3.658563 2.328098 0.000000 2.229313 1.409305 1.363301 2.519024 2.517957 0.000000 5.660390 2.262911 4.298812 1.393214 2.301866 3.626879 0.000000 5.819253 2.263913 4.598584 2.303052 1.393085 3.626899 1.443454 0.000000 4.276124 2.581483 2.984448 1.502393 3.768996 3.076258 2.619973 3.778293 0.000000 4.977817 2.586972 4.284848 3.771494 1.503487 3.080588 3.776786 2.616997 5.136058 0.000000 2.267356 2.559472 2.332861 3.802580 3.211370 1.444242 4.778278 4.502922 4.366621 3.174689 0.000000 1.403665 3.626984 2.337412 4.710221 4.471877 2.252775 5.857261 5.741214 4.925121 4.422264 1.382096 0.000000 2.465440 5.090752 3.730169 6.185229 5.829938 3.739183 7.321928 7.140147 6.330564 5.555460 2.652327 1.493965 0.000000 6.571680 3.314933 5.175488 2.203196 3.353711 4.634997 1.089079 2.269696 2.981432 4.793222 5.819100 6.857406 8.324627 0.000000 6.829477 3.316537 5.642297 3.355075 2.204021 4.635173 2.270050 1.089414 4.795606 2.976715 5.387605 6.669253 8.020426 2.747549 0.000000 3.963051 2.890185 2.942577 2.177517 4.176036 3.035870 3.367898 4.385500 1.106620 5.421684 4.082494 4.523401 5.818576 3.790300 5.423883 0.000000 3.927582 2.977456 2.635424 2.176443 4.230567 3.175383 3.319384 4.377994 1.103825 5.489898 4.526166 4.845234 6.223625 3.697554 5.398974 1.773725 0.000000 5.358305 3.458589 4.074795 2.129858 4.443640 4.140859 2.744995 4.119452 1.103144 5.898949 5.415560 6.013412 7.404840 2.678128 5.013719 1.787840 1.792895 0.000000 5.114703 3.063725 4.643937 4.288476 2.190601 3.336205 4.376052 3.277282 5.571851 1.108172 3.003119 4.291017 5.252640 5.383316 3.607181 5.655500 6.030359 6.354233 0.000000 6.026304 3.451790 5.275487 4.435339 2.130863 4.124327 4.115987 2.748961 5.885355 1.102833 4.271997 5.497189 6.586960 5.011215 2.690596 6.284716 6.255154 6.533927 1.777484 0.000000 4.472667 2.855621 3.942955 4.158535 2.181212 2.938794 4.400326 3.403118 5.382105 1.106102 2.936007 3.957537 5.020444 5.445944 3.849525 5.669120 5.525690 6.253182 1.785555 1.783460 0.000000 3.319851 2.969815 3.372831 4.262222 3.202561 2.271575 5.009412 4.496207 5.029501 2.846750 1.085313 2.212753 3.089305 6.056895 5.239751 4.734484 5.354764 6.005225 2.320574 3.886035 2.808848 0.000000 2.778377 5.665765 4.110744 6.789304 6.356156 4.300083 7.918895 7.693011 6.942817 5.976486 3.350857 2.153708 1.104902 8.934372 8.550356 6.539453 6.689103 8.036124 5.789403 6.948090 5.265293 3.841036 0.000000 2.763820 5.649496 4.103139 6.579692 6.543288 4.293529 7.800150 7.782815 6.495779 6.436460 3.352502 2.153532 1.104757 8.742734 8.716182 5.839191 6.382281 7.525496 6.109121 7.500499 5.983595 3.835146 1.781570 0.000000 3.391646 5.401881 4.477804 6.590390 5.931060 4.175404 7.607833 7.265631 6.904391 5.455977 2.843510 2.140967 1.101521 8.635659 8.058850 6.375212 6.936192 7.960182 4.958887 6.436234 5.001779 2.872998 1.789954 1.790651 0.000000 1.5031273 0.5542071 0.4247296 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4945 LenP2D= 17042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.56D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.914194870971 -571.953050156836 -0.038855285865 -572.123873436704 -0.170823279868 -572.133889476457 -0.010016039753 -572.174000426777 -0.040110950320 -572.178308189599 -0.004307762822 -572.179064941581 -0.000756751981 -572.179088481362 -0.000023539781 -572.179100588919 -0.000012107557 -572.179180592619 -0.000080003700 -572.179180534684 0.000000057935 -572.179180775000 -0.000000240316 -572.179180797564 -0.000000022564 -572.179180828957 -0.000000031393 -572.179180829297 -0.000000000340 -572.179180829333 -0.000000000036 -572.179180829343 -0.000000000010 -572.179180829 17 5.698773576971e+02 -2.874254576457e+03 9.611743575979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.56386954e-01 1.15379485e+00 -5.44033988e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020579371 0.009779148 -0.005899224 -0.005815226 -0.005942710 0.002197043 -0.045356777 -0.023180279 0.013120287 0.002884569 0.007237093 0.000120709 0.000985514 -0.007967128 -0.000041157 0.010010027 0.011851605 -0.005662256 0.003731083 0.006429837 0.000693607 0.002291960 -0.007095060 -0.000478361 0.006392463 -0.015380828 0.002800235 0.004586473 0.011660272 0.002964456 -0.010616448 -0.009416214 0.004862483 0.004314204 0.001910858 -0.000622121 0.018892270 0.006768630 -0.003931853 -0.009356600 -0.009161287 -0.001511251 -0.007584425 0.010905899 0.001183947 0.002849270 -0.001002113 -0.001964556 0.001425118 -0.000822269 -0.000558200 -0.004068477 0.001442628 -0.001012487 0.003223144 0.004367376 -0.003341435 -0.002161868 -0.000954180 -0.000695939 0.003205943 0.000546430 0.001787198 0.001811714 0.008842744 -0.004585845 -0.000233788 -0.000120790 0.001170165 -0.000200631 -0.001025341 -0.000529373 -0.001788882 0.000325679 -0.000066071 0.045356777 0.008623497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.186380825815 -572.186427868600 -0.000047042785 -572.186426621596 0.000001247004 -572.186428445238 -0.000001823642 -572.186428542433 -0.000000097195 -572.186428561720 -0.000000019288 -572.186428562157 -0.000000000437 -572.186428562275 -0.000000000118 -572.186428562295 -0.000000000020 -572.186428562292 0.000000000004 -572.186428562 10 5.694522971523e+02 -2.864289042399e+03 9.564967937774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.847814 -14.054111 -14.051024 -9.986495 -9.985694 -9.928828 -9.926161 -9.925715 -9.923826 -9.901420 -9.885116 -9.882923 -9.880578 -1.040886 -0.908464 -0.805067 -0.748679 -0.705544 -0.704305 -0.668972 -0.651586 -0.577609 -0.573625 -0.549274 -0.510686 -0.485176 -0.447283 -0.437729 -0.425907 -0.401545 -0.395207 -0.388750 -0.378401 -0.373435 -0.366463 -0.361766 -0.357971 -0.341172 -0.336140 -0.327528 -0.323296 -0.311351 -0.272977 -0.261224 -0.238163 -0.203993 -0.171515 -0.066151 -0.015034 0.004208 0.029349 0.046049 0.075757 0.083059 0.100723 0.113342 0.116079 0.124442 0.137935 0.140727 0.142630 0.149690 0.156191 0.161804 0.170466 0.172665 0.178985 0.185886 0.192749 0.204711 0.214915 0.225497 0.230578 0.236168 0.238237 0.243250 0.268505 0.278998 0.289717 0.299781 0.315999 0.321344 0.326106 0.340905 0.343407 0.356256 0.363170 0.370979 0.385251 0.396969 0.412120 0.422161 0.432324 0.434265 0.440527 0.450494 0.463352 0.471363 0.475794 0.498519 0.524266 0.544573 0.585338 0.595078 0.603925 0.633737 0.647400 0.653190 0.681185 0.686532 0.709311 0.754629 0.776836 0.838050 0.850098 0.856704 0.869633 0.874787 0.913586 0.927085 0.964200 0.983783 0.993123 1.044027 1.051556 1.067215 1.089779 1.095161 1.105408 1.114854 1.121641 1.133858 1.207785 1.246465 1.281505 1.311783 1.336411 1.383352 1.391449 1.486332 1.681333 22.317453 22.413749 22.461616 22.483626 22.596117 22.603451 22.636179 22.668509 22.692527 22.761353 31.473900 31.531502 41.472183 29.116101 22.045300 22.047450 15.955868 15.954666 15.957455 15.957408 15.953322 15.955675 15.956285 15.956045 15.955540 15.955422 2.388195 1.887901 2.092161 1.759509 1.794255 1.543997 1.569952 1.391550 1.596098 1.775248 1.701262 1.500945 1.515433 1.442834 1.348347 1.250706 1.336764 1.206410 1.250542 1.136418 1.220738 1.399647 1.023745 1.250404 1.392515 2.132075 1.317530 1.427873 1.378409 1.596884 2.049261 1.422356 1.593564 1.266084 2.015897 1.660086 2.816662 1.939613 1.465637 1.234203 1.202637 1.294511 1.399458 1.398159 1.520741 1.492845 1.080919 1.201808 1.069511 0.963701 1.262423 1.301050 1.393867 1.300537 1.094555 1.457928 1.913910 1.276768 1.136148 1.339303 1.186357 1.377390 1.145233 1.631375 1.460505 1.591963 1.658163 1.838973 1.808940 1.712270 1.542124 1.697324 1.600439 1.682689 1.868412 2.035462 1.696041 2.281189 2.105829 1.507639 2.042631 1.819555 2.190373 2.203815 2.183598 1.654814 2.288840 2.706447 2.617926 2.207112 2.820280 2.584346 2.424572 2.738701 2.087630 2.039055 2.004944 2.253855 2.397257 2.361284 2.680614 3.003591 2.762126 2.926804 2.640687 2.771864 2.904064 2.945860 3.059628 2.867379 2.536209 2.693510 2.698655 2.744565 2.827035 2.753616 2.589374 2.697627 2.856344 2.732266 2.581601 2.705658 2.675961 2.751279 3.465476 3.342869 4.366963 5.155501 57.407702 57.406180 57.410157 57.406723 57.404055 57.392201 57.389205 57.384451 57.391232 57.386693 80.068807 80.069886 105.844637 5.694522971523D+02 PT1261.200S 2018-04-18T21:37:49.000+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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.184728 -0.270173 -0.058895 0.395644 0.390938 0.112238 -0.434203 -0.424872 -0.787917 -0.812819 -0.477021 0.353099 -0.785352 0.259662 0.258617 0.233046 0.258776 0.229016 0.218150 0.247234 0.243164 0.281764 0.255210 0.255359 0.244060 0.00000 -9.92883 -9.92616 -9.92571 -9.92383 -9.90142 -9.88512 -9.88292 -9.88058 -1.04089 -0.90846 -0.80507 -0.74868 -0.70554 -0.70431 -0.66897 -0.65159 -0.57761 -0.57362 -0.54927 -0.51069 -0.48518 -0.44728 -0.43773 -0.42591 -0.40155 -0.39521 -0.38875 -0.37840 -0.37343 -0.36646 -0.36177 -0.35797 -0.34117 -0.33614 -0.32753 -0.32330 -0.31135 -0.27298 -0.26122 -0.23816 -0.20399 -0.17152 -0.06615 -0.01503 0.00421 0.02935 0.04605 0.07576 0.08306 0.10072 0.11334 0.11608 0.12444 0.13794 0.14073 0.14263 0.14969 0.15619 0.16180 0.17047 0.17266 0.17899 0.18589 0.19275 0.20471 0.21492 0.22550 0.23058 0.23617 0.23824 0.24325 0.26850 0.27900 0.28972 0.29978 0.31600 0.32134 0.32611 0.34090 0.34341 0.35626 0.36317 0.37098 0.38525 0.39697 0.41212 0.42216 0.43232 0.43427 0.44053 0.45049 0.46335 0.47136 0.47579 0.49852 0.52427 0.54457 0.58534 0.59508 0.60392 0.63374 0.64740 0.65319 0.68118 0.68653 0.70931 0.75463 0.77684 0.83805 0.85010 0.85670 0.86963 0.87479 0.91359 0.92708 0.96420 0.98378 0.99312 1.04403 1.05156 1.06721 1.08978 1.09516 1.10541 1.11485 1.12164 1.13386 1.20779 1.24646 1.28151 1.31178 1.33641 1.38335 1.39145 1.48633 1.68133 22.31745 22.41375 22.46162 22.48363 22.59612 22.60345 22.63618 22.66851 22.69253 22.76135 31.47390 31.53150 41.47218 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84781 -14.05411 -14.05102 -9.98649 -9.98569 -9.92883 -9.92616 -9.92571 -9.92383 -9.90142 -9.88512 -9.88292 -9.88058 -1.04089 -0.90846 -0.80507 -0.74868 -0.70554 -0.70431 -0.66897 -0.65159 -0.57761 -0.57362 -0.54927 -0.51069 -0.48518 -0.44728 -0.43773 -0.42591 -0.40155 -0.39521 -0.38875 -0.37840 -0.37343 -0.36646 -0.36177 -0.35797 -0.34117 -0.33614 -0.32753 -0.32330 -0.31135 -0.27298 -0.26122 -0.23816 -0.20399 -0.17152 -0.06615 -0.01503 0.00421 0.02935 0.04605 0.07576 0.08306 0.10072 0.11334 0.11608 0.12444 0.13794 0.14073 0.14263 0.14969 0.15619 0.16180 0.17047 0.17266 0.17899 0.18589 0.19275 0.20471 0.21492 0.22550 0.23058 0.23617 0.23824 0.24325 0.26850 0.27900 0.28972 0.29978 0.31600 0.32134 0.32611 0.34090 0.34341 0.35626 0.36317 0.37098 0.38525 0.39697 0.41212 0.42216 0.43232 0.43427 0.44053 0.45049 0.46335 0.47136 0.47579 0.49852 0.52427 0.54457 0.58534 0.59508 0.60392 0.63374 0.64740 0.65319 0.68118 0.68653 0.70931 0.75463 0.77684 0.83805 0.85010 0.85670 0.86963 0.87479 0.91359 0.92708 0.96420 0.98378 0.99312 1.04403 1.05156 1.06721 1.08978 1.09516 1.10541 1.11485 1.12164 1.13386 1.20779 1.24646 1.28151 1.31178 1.33641 1.38335 1.39145 1.48633 1.68133 22.31745 22.41375 22.46162 22.48363 22.59612 22.60345 22.63618 22.66851 22.69253 22.76135 31.47390 31.53150 41.47218 0.58054 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11169 0.02289 0.05120 0.02980 0.03071 0.01540 0.00892 -0.00266 -0.00047 -0.01197 -0.02811 0.01390 0.00511 -0.01540 -0.00081 -0.00277 -0.00618 -0.01268 -0.01378 0.00251 -0.01101 -0.00780 -0.00254 -0.00116 -0.00292 0.03490 0.00723 0.00479 -0.00370 -0.00157 -0.02233 0.00005 0.00189 0.00030 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13264 0.85895 0.97870 0.91923 1.00673 1.13616 1.19889 0.26660 0.31830 0.39521 1.15917 0.83105 0.82538 0.73313 0.95918 0.99255 1.14375 0.09325 0.12894 0.41275 1.16038 0.82955 0.93945 0.86508 0.67857 1.06017 0.97598 0.01799 0.25706 0.28467 1.17439 0.81419 0.76107 0.28825 0.85760 0.85247 0.84596 -0.05210 -0.11702 0.20660 1.17436 0.81423 0.75777 0.28782 0.88477 0.81695 0.86263 -0.05987 -0.12430 0.21666 1.17435 0.81416 0.78113 0.28025 0.85877 0.87711 0.84168 -0.00260 0.07243 0.15205 1.17433 0.81423 0.74518 0.53222 0.92144 0.89382 0.81945 0.15411 0.08313 0.27716 1.17434 0.81422 0.74601 0.52939 0.91204 0.90486 0.81542 0.12375 0.11428 0.27407 1.17417 0.81434 0.72291 0.71611 0.93767 0.86606 0.93713 0.21208 0.16401 0.23117 1.17418 0.81435 0.72210 0.72213 0.93272 0.88207 0.92309 0.22895 0.17872 0.21261 1.17426 0.81417 0.74567 0.52672 0.87765 0.91980 0.86818 0.03079 0.24082 0.26725 1.17452 0.81399 0.78325 0.32226 0.96028 0.75882 0.78552 -0.10781 0.01971 0.12922 1.17415 0.81437 0.72466 0.71819 0.86735 0.94141 0.94235 0.14849 0.21934 0.21969 0.51437 0.23740 0.51441 0.23834 0.50754 0.26284 0.50586 0.23171 0.50957 0.26451 0.51014 0.27366 0.50860 0.24836 0.50770 0.25179 0.50911 0.21965 0.50417 0.24118 0.50423 0.24095 0.50680 0.25083 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.211400 -0.279151 -0.068901 0.368598 0.368977 0.150659 -0.415072 -0.408377 -0.775640 -0.790895 -0.465304 0.360226 -0.769999 0.248232 0.247252 0.229612 0.262434 0.225917 0.216196 0.243040 0.240510 0.271241 0.254648 0.254823 0.242372 0.00000 8.11756813e-01 1.10063691e+00 -7.10370071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0633 2.7975 -1.8056 3.9171 -66.2965 -72.8001 -81.0373 6.2022 -3.7219 2.4876 7.0815 0.5778 -7.6593 6.2022 -3.7219 2.4876 36.8800 0.9293 -2.7829 -15.6246 11.4712 -11.5636 6.9465 0.5848 -6.8100 -0.8124 -2133.4370 -928.0776 -171.0045 21.5473 -21.7443 -16.5322 -1.6682 -4.6763 -4.7377 -537.4600 -457.2140 -185.5596 15.0706 -15.1560 -0.1286 0 -572.1864286 3.968E-9 6.26E-5 5.2648895,0.4296107,-5.6945002,4.6112167,-2.7671596,1.8494767 C01 [X(C10H12N2O1)] 0.8117568 1.1006369 -0.7103701 @ -0.000016251 -0.000110153 0.000032888 -0.000157196 -0.000013023 0.000015676 0.000029282 -0.000016145 0.000041439 0.000143191 0.000094284 0.000054406 0.000128601 -0.000077999 -0.000014897 0.000124475 0.000106247 -0.000095597 -0.000117283 0.000064160 -0.000031462 -0.000135264 -0.000031870 -0.000010780 -0.000018432 -0.000089949 -0.000011502 0.000001928 0.000059229 0.000016921 -0.000078147 -0.000094434 0.000048448 -0.000057361 0.000193694 -0.000112572 0.000047251 -0.000052405 0.000028960 0.000090448 0.000009073 0.000011861 0.000091400 -0.000027608 0.000007979 -0.000036718 0.000030768 0.000002208 -0.000012416 0.000035571 0.000003302 0.000024225 0.000030054 0.000006746 -0.000021699 -0.000047586 0.000022265 0.000016153 -0.000020075 -0.000001600 -0.000024271 -0.000020100 -0.000021184 0.000049062 -0.000021508 0.000020112 -0.000032642 0.000001421 -0.000012990 -0.000035102 0.000004299 0.000004142 -0.000003235 -0.000005946 -0.000004771 164.11979999999994 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000298679 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13867.inp" -scrdir="/scratch/" chk=000298679-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298679 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 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 (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| 0.000172 0.000060 0.009185 0.002898 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.294050e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 766.1535268060 154 360 154 47 47 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 25 25 25 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584748 0.000000 1.465932 2.402728 0.000000 4.377493 1.425904 3.011679 0.000000 4.701995 1.426707 3.658563 2.328099 0.000000 2.229312 1.409305 1.363300 2.519024 2.517958 0.000000 5.660390 2.262911 4.298812 1.393214 2.301866 3.626879 0.000000 5.819253 2.263914 4.598584 2.303052 1.393086 3.626900 1.443454 0.000000 4.276124 2.581483 2.984447 1.502392 3.768996 3.076258 2.619973 3.778293 0.000000 4.977817 2.586973 4.284849 3.771495 1.503487 3.080588 3.776787 2.616998 5.136059 0.000000 2.267356 2.559472 2.332861 3.802579 3.211371 1.444242 4.778278 4.502922 4.366621 3.174689 0.000000 1.403665 3.626984 2.337411 4.710220 4.471877 2.252774 5.857260 5.741214 4.925120 4.422264 1.382095 0.000000 2.465440 5.090752 3.730169 6.185228 5.829939 3.739183 7.321928 7.140147 6.330564 5.555460 2.652327 1.493966 0.000000 6.571680 3.314933 5.175488 2.203197 3.353711 4.634997 1.089080 2.269696 2.981432 4.793223 5.819100 6.857406 8.324628 0.000000 6.829477 3.316538 5.642298 3.355076 2.204021 4.635174 2.270050 1.089415 4.795607 2.976716 5.387605 6.669253 8.020427 2.747550 0.000000 3.963051 2.890185 2.942576 2.177516 4.176036 3.035871 3.367899 4.385500 1.106620 5.421685 4.082494 4.523400 5.818576 3.790301 5.423884 0.000000 3.927581 2.977455 2.635423 2.176442 4.230567 3.175383 3.319384 4.377993 1.103825 5.489898 4.526165 4.845233 6.223624 3.697554 5.398974 1.773725 0.000000 5.358305 3.458589 4.074794 2.129859 4.443641 4.140859 2.744996 4.119452 1.103144 5.898950 5.415560 6.013411 7.404840 2.678128 5.013720 1.787840 1.792894 0.000000 5.114703 3.063726 4.643937 4.288477 2.190602 3.336205 4.376052 3.277283 5.571852 1.108172 3.003119 4.291017 5.252640 5.383317 3.607181 5.655501 6.030359 6.354234 0.000000 6.026304 3.451791 5.275487 4.435339 2.130863 4.124328 4.115987 2.748962 5.885356 1.102833 4.271997 5.497189 6.586961 5.011216 2.690596 6.284717 6.255154 6.533928 1.777484 0.000000 4.472666 2.855621 3.942955 4.158535 2.181212 2.938794 4.400326 3.403119 5.382105 1.106101 2.936006 3.957537 5.020444 5.445944 3.849526 5.669120 5.525690 6.253183 1.785555 1.783460 0.000000 3.319851 2.969814 3.372831 4.262221 3.202561 2.271575 5.009412 4.496207 5.029501 2.846750 1.085313 2.212753 3.089305 6.056895 5.239752 4.734484 5.354763 6.005225 2.320574 3.886035 2.808847 0.000000 2.778378 5.665765 4.110745 6.789304 6.356157 4.300083 7.918896 7.693011 6.942817 5.976486 3.350858 2.153709 1.104902 8.934372 8.550357 6.539454 6.689103 8.036124 5.789403 6.948090 5.265293 3.841036 0.000000 2.763820 5.649496 4.103139 6.579692 6.543289 4.293529 7.800150 7.782815 6.495779 6.436460 3.352502 2.153532 1.104757 8.742735 8.716182 5.839191 6.382281 7.525496 6.109121 7.500499 5.983594 3.835146 1.781570 0.000000 3.391646 5.401880 4.477803 6.590389 5.931060 4.175404 7.607833 7.265631 6.904391 5.455977 2.843510 2.140967 1.101522 8.635659 8.058850 6.375211 6.936191 7.960182 4.958887 6.436233 5.001778 2.872997 1.789954 1.790651 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:9,10,13,7,8,11,4,5,12,6,3,2,1/E:(1,2)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:25ONN2C3C3C3C3C3CCC3C3CHHHHHHHHHHHH/rB:;s1;s2;s2;s2s3;s4;s5s7;s4;s5;s6;s1s11;s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5031272 0.5542071 0.4247296 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= 5253 NPrTT= 26874 LenC2= 4945 LenP2D= 17042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.56D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.934546107478 -572.022011086840 -0.087464979362 -572.125225371767 -0.103214284927 -571.724235750837 0.400989620930 -572.144845144891 -0.420609394053 -572.185560072098 -0.040714927208 -572.186291559824 -0.000731487725 -572.186334666330 -0.000043106506 -572.186345846693 -0.000011180363 -572.186347939089 -0.000002092396 -572.186436636912 -0.000088697823 -572.186436656837 -0.000000019925 -572.186436743516 -0.000000086678 -572.186436838530 -0.000000095014 -572.186436843823 -0.000000005293 -572.186436843990 -0.000000000167 -572.186436844007 -0.000000000018 -572.186436844011 -0.000000000003 -572.186436844 18 5.694522747741e+02 -2.864289054622e+03 9.564968161979e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.09D+02 7.89D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.10D+02 2.10D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 5.07D-01 1.04D-01. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.34D-04 1.21D-03. 48 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.22D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.68D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 7.04D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.969 -0.099 125.575 0.792 -3.739 71.545 309.518 -13.950 237.636 9.673 -25.225 124.872 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.400S 2018-04-18T21:41:52.000+02:00 -18.84781 -14.05411 -14.05102 -9.98649 -9.98569 -9.92883 -9.92616 -9.92571 -9.92382 -9.90142 -9.88512 -9.88292 -9.88058 -1.04088 -0.90846 -0.80507 -0.74868 -0.70554 -0.70431 -0.66897 -0.65159 -0.57761 -0.57362 -0.54927 -0.51069 -0.48518 -0.44728 -0.43773 -0.42591 -0.40154 -0.39521 -0.38875 -0.37840 -0.37343 -0.36646 -0.36177 -0.35797 -0.34117 -0.33614 -0.32753 -0.32330 -0.31135 -0.27298 -0.26122 -0.23816 -0.20399 -0.17152 -0.06615 -0.01503 0.00421 0.02935 0.04605 0.07576 0.08306 0.10072 0.11334 0.11608 0.12444 0.13794 0.14072 0.14263 0.14969 0.15619 0.16181 0.17046 0.17267 0.17898 0.18589 0.19275 0.20471 0.21491 0.22550 0.23058 0.23617 0.23824 0.24325 0.26851 0.27900 0.28972 0.29979 0.31600 0.32134 0.32611 0.34090 0.34341 0.35626 0.36317 0.37098 0.38525 0.39698 0.41212 0.42216 0.43232 0.43426 0.44052 0.45050 0.46336 0.47136 0.47580 0.49852 0.52427 0.54457 0.58534 0.59508 0.60392 0.63374 0.64740 0.65319 0.68118 0.68653 0.70930 0.75462 0.77683 0.83805 0.85010 0.85671 0.86963 0.87478 0.91359 0.92709 0.96420 0.98378 0.99312 1.04403 1.05156 1.06722 1.08978 1.09516 1.10541 1.11485 1.12164 1.13386 1.20779 1.24647 1.28151 1.31179 1.33641 1.38336 1.39145 1.48633 1.68134 22.31745 22.41375 22.46162 22.48363 22.59612 22.60345 22.63618 22.66851 22.69253 22.76135 31.47390 31.53150 41.47219 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.211397 -0.279157 -0.068890 0.368593 0.368931 0.150662 -0.415077 -0.408359 -0.775642 -0.790920 -0.465280 0.360224 -0.769995 0.248238 0.247247 0.229613 0.262432 0.225918 0.216212 0.243051 0.240523 0.271233 0.254647 0.254823 0.242372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.211397 -0.279157 -0.068890 0.368593 0.368931 0.150662 -0.166839 -0.161112 -0.057679 -0.091135 -0.194047 0.360224 -0.018153 0.00000 8.33043740e-01 1.07560823e+00 -7.23849657e-01 1.74969275e+02 -9.90743737e-02 1.25575002e+02 7.91785008e-01 -3.73913300e+00 7.15454247e+01 -8.3255 -4.1081 -0.0004 -0.0003 0.0004 8.7595 41.5612 76.3588 87.0200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5206 76.3553 87.0116 109.5888 151.5563 160.6272 187.3597 221.4428 257.8249 282.4371 285.8925 343.3323 385.3935 405.6152 497.3032 585.1616 585.5831 613.9247 628.8493 661.0182 678.1164 728.1589 783.5197 824.2397 837.4631 845.4678 913.8744 925.5869 962.1679 976.1994 1002.1037 1022.5232 1031.3289 1039.9371 1048.9121 1050.1385 1069.0718 1167.9660 1219.0077 1234.5290 1276.3711 1305.2439 1362.1188 1385.3643 1405.1296 1405.6763 1410.7982 1455.3862 1458.2174 1466.0545 1466.5868 1471.4961 1476.8453 1498.6472 1553.3738 1593.1842 1609.3702 2961.5290 2981.8355 2994.4199 3036.8465 3061.3440 3075.2682 3089.5594 3094.3545 3112.7215 3203.0306 3223.5825 3258.3173 4.3770 2.4424 1.2641 3.0962 1.2619 2.0419 1.0923 3.5336 3.2147 3.2494 3.0412 4.1628 4.2516 4.8321 3.3942 4.6547 5.0434 3.0812 5.2197 4.5061 4.4508 4.6482 1.2042 1.3597 8.5316 1.3548 6.6109 4.3844 2.7131 1.6526 1.8573 1.7426 1.4069 1.4363 1.4950 1.4593 2.0495 3.4262 1.4433 2.6695 4.1978 7.1502 3.1446 7.6671 1.2467 1.2448 1.2499 1.0426 1.0443 1.0605 1.1442 1.1113 1.1280 6.0227 5.7881 5.7287 6.7496 1.0416 1.0383 1.0373 1.0944 1.0958 1.0981 1.0965 1.0991 1.0988 1.0929 1.1037 1.0995 0.0044 0.0084 0.0056 0.0219 0.0171 0.0310 0.0226 0.1021 0.1259 0.1527 0.1465 0.2891 0.3721 0.4684 0.4946 0.9391 1.0190 0.6842 1.2161 1.1601 1.2058 1.4521 0.4356 0.5442 3.5254 0.5706 3.2530 2.2131 1.4798 0.9279 1.0989 1.0735 0.8817 0.9152 0.9691 0.9481 1.3801 2.7537 1.2636 2.3971 4.0293 7.1772 3.4375 8.6698 1.4503 1.4491 1.4657 1.3012 1.3083 1.3429 1.4500 1.4177 1.4496 7.9697 8.2288 8.5672 10.3000 5.3824 5.4391 5.4802 5.9466 6.0508 6.1185 6.1666 6.2007 6.2724 6.6063 6.7573 6.8778 5.6179 0.3894 1.4714 0.2574 1.8572 5.6264 0.8358 1.1993 0.6745 0.4579 2.1232 0.4171 3.1343 5.5279 2.1530 2.1455 2.3654 2.2391 5.7878 0.7315 1.0954 0.9797 67.5842 35.7752 21.8452 0.0326 4.3674 3.0452 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