Gaussian 09 GINC-KIMIK2025 CBGUSER 000129925 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14412.inp" -scrdir="/scratch/" chk=000129925.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000129925 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 26 4 6 7 6 11 5 15 16 8 9 10 11 17 12 18 13 19 20 21 22 23 14 24 14 25 1.3611 0.9727 1.4668 1.3535 1.3532 1.3145 1.3724 1.4912 1.0941 1.0978 1.3947 1.3949 1.4774 1.3751 1.0811 1.3949 1.0868 1.3949 1.0849 1.0924 1.096 1.0928 1.0802 1.3949 1.0867 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 6 6 2 2 2 5 5 15 4 4 8 2 2 3 2 2 11 5 5 12 5 5 13 6 6 6 20 20 21 3 3 7 8 8 14 9 9 14 1 1 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 6 7 7 11 5 15 16 15 16 16 8 9 9 3 10 10 11 17 17 12 18 18 13 19 19 20 21 22 21 22 22 7 23 23 14 24 24 14 25 25 12 13 13 108.9074 126.1349 124.8518 109.0133 104.7567 111.899 109.1069 106.907 112.0915 110.8626 105.6572 120.0096 119.979 120.0115 111.024 122.9882 125.9878 104.0447 123.5885 132.3668 119.9945 120.7696 119.2359 119.9853 121.1876 118.8028 113.1428 109.5265 110.7504 106.6118 109.6655 106.8731 111.1612 121.2966 127.5422 120.0059 119.2837 120.7104 120.0096 119.6625 120.3266 119.9657 120.0411 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 6 6 6 7 7 7 4 4 7 7 4 4 6 6 11 11 6 6 2 2 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 3 3 3 2 2 17 17 5 5 18 18 5 5 19 19 8 8 24 24 9 9 25 25 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 5 15 16 5 15 16 3 10 3 10 11 17 11 17 2 10 7 23 8 9 8 9 8 9 12 18 12 18 13 19 13 19 20 21 22 20 21 22 3 23 3 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 12 -0.0308 -179.9796 89.9572 -34.6689 -148.4857 -90.0025 145.3714 31.5546 -179.9755 0.0299 -0.0104 179.995 179.9523 -0.0315 -0.0133 -179.9971 0.0293 -179.9763 -0.0384 179.9884 90.0032 -89.9598 -147.0475 32.9895 -29.2472 150.7898 -179.9535 0.0132 0.0095 179.9762 179.959 -1.8593 -0.004 178.1777 41.3918 160.1723 -82.2022 -138.602 -19.8215 97.804 0.0321 -179.9968 -179.9862 -0.0151 -0.0085 179.9919 -179.9757 0.0247 -0.0025 179.5959 -178.2274 1.371 -179.9467 0.002 0.0528 -179.9984 179.9522 0.0035 0.3565 -179.5922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5492 LenP2D= 19002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.10D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00121 0.00362 0.00679 0.01662 0.01835 0.02021 0.02156 0.02158 0.02160 0.02161 0.02167 0.02184 0.02205 0.02282 0.02328 0.02368 0.03866 0.05182 0.05685 0.06625 0.07207 0.07657 0.10375 0.13840 0.14530 0.15992 0.16002 0.16005 0.16010 0.16039 0.16082 0.16170 0.16451 0.16777 0.21731 0.22171 0.22970 0.23460 0.24522 0.25184 0.25352 0.25570 0.26199 0.27406 0.33927 0.34058 0.34201 0.34451 0.34557 0.34730 0.35196 0.35222 0.35256 0.35318 0.35459 0.35914 0.36083 0.36805 0.42224 0.42635 0.45338 0.45770 0.46362 0.46573 0.46885 0.48441 0.50789 0.52281 0.52925 0.53779 0.62354 RFO step: Lambda=-1.13061970D-08. 1 2 0.00083819 0.00000035 0.00000019 0.00000011 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 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 D56 D57 D58 D59 D60 2.65598 1.86952 2.77979 2.64839 2.65611 2.55757 2.65542 2.89090 2.09056 2.09112 2.67369 2.68017 2.83179 2.63568 2.05480 2.66799 2.07035 2.66175 2.07373 2.09260 2.07989 2.08982 2.05505 2.67520 2.07467 2.67204 2.06703 1.93693 2.21062 2.19780 1.87354 1.84802 1.99155 1.90266 1.87172 1.91230 1.92043 1.86032 2.12139 2.09057 2.07081 1.93115 2.16006 2.19191 1.84542 2.12782 2.30992 2.10849 2.08970 2.08493 2.11587 2.09048 2.07683 1.95855 1.88587 1.95676 1.88654 1.87778 1.89639 1.92662 2.11398 2.24258 2.08890 2.09259 2.10168 2.08350 2.12270 2.07696 2.14699 2.03742 2.09876 -0.00375 3.13199 1.30515 -0.83879 -2.84649 -1.77657 2.36267 0.35498 -3.09733 0.05505 -0.00653 -3.13733 3.09718 -0.05126 0.00590 3.14064 0.00430 3.13485 -0.00045 -3.13795 0.49196 -2.68122 2.63064 -0.54253 -1.61263 1.49739 3.10487 -0.04888 -0.00549 3.12395 -3.10086 0.04274 0.01007 -3.12952 1.09576 -3.10921 -1.01990 -2.03341 0.04480 2.13411 -0.00345 3.13366 -3.13718 -0.00006 -0.00270 3.13497 -3.13217 0.00550 -0.00631 -3.13912 3.13329 0.00048 -3.14107 0.00657 0.00447 -3.13107 -3.13803 -0.00212 -0.00499 3.13092 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 -0.00005 0.00002 0.00001 -0.00004 0.00006 0.00002 -0.00001 0.00002 -0.00006 0.00005 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00007 -0.00004 0.00005 0.00004 -0.00006 -0.00007 0.00006 -0.00008 0.00002 0.00002 0.00005 -0.00006 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00004 0.00047 0.00049 0.00077 0.00070 0.00078 0.00024 0.00017 0.00025 -0.00037 -0.00044 0.00008 0.00001 0.00035 0.00064 -0.00009 0.00020 -0.00003 0.00004 -0.00003 0.00002 -0.00119 -0.00117 -0.00116 -0.00114 -0.00126 -0.00124 0.00014 0.00019 0.00013 0.00018 -0.00014 -0.00015 -0.00012 -0.00013 0.00028 0.00029 0.00024 0.00020 0.00021 0.00015 0.00007 0.00003 -0.00026 -0.00031 -0.00003 0.00001 -0.00008 -0.00004 0.00001 0.00001 0.00002 0.00003 -0.00007 -0.00009 -0.00010 -0.00012 0.00008 0.00010 0.00008 0.00009 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 0.00007 -0.00004 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00027 0.00011 0.00019 0.00024 0.00018 0.00015 0.00019 0.00014 -0.00010 -0.00009 -0.00007 -0.00005 0.00007 -0.00001 0.00003 -0.00005 0.00008 0.00006 -0.00007 -0.00007 -0.00008 0.00003 -0.00009 0.00002 -0.00008 0.00003 -0.00003 0.00006 -0.00014 -0.00005 0.00002 -0.00006 0.00013 0.00005 -0.00009 -0.00009 -0.00010 -0.00007 -0.00007 -0.00008 0.00002 0.00003 0.00011 0.00012 0.00004 0.00005 -0.00006 -0.00005 -0.00001 -0.00008 0.00007 0.00000 -0.00008 0.00009 -0.00009 0.00008 0.00005 -0.00010 0.00012 -0.00003 0.00012 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00007 0.00001 0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00002 -0.00001 0.00007 0.00000 -0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00003 0.00000 -0.00008 0.00008 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00007 0.00002 -0.00006 -0.00005 0.00004 -0.00007 0.00003 0.00004 -0.00001 -0.00003 0.00006 -0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00004 -0.00005 -0.00004 0.00009 -0.00004 -0.00004 0.00008 -0.00001 0.00004 -0.00003 0.00002 -0.00007 0.00005 0.00074 0.00060 0.00096 0.00093 0.00096 0.00039 0.00036 0.00039 -0.00047 -0.00052 0.00001 -0.00004 0.00042 0.00063 -0.00007 0.00015 0.00005 0.00010 -0.00009 -0.00005 -0.00126 -0.00114 -0.00125 -0.00112 -0.00133 -0.00121 0.00011 0.00025 -0.00002 0.00013 -0.00011 -0.00020 0.00001 -0.00008 0.00019 0.00020 0.00013 0.00013 0.00014 0.00007 0.00010 0.00006 -0.00015 -0.00019 0.00001 0.00005 -0.00013 -0.00009 0.00000 -0.00007 0.00009 0.00002 -0.00015 0.00000 -0.00019 -0.00004 0.00013 0.00000 0.00020 0.00006 2.65609 1.86953 2.77975 2.64840 2.65612 2.55753 2.65549 2.89091 2.09057 2.09113 2.67362 2.68023 2.83181 2.63565 2.05479 2.66806 2.07034 2.66171 2.07373 2.09258 2.07989 2.08981 2.05505 2.67512 2.07466 2.67207 2.06703 1.93685 2.21070 2.19780 1.87349 1.84802 1.99157 1.90265 1.87180 1.91231 1.92038 1.86027 2.12143 2.09051 2.07083 1.93119 2.16006 2.19189 1.84548 2.12776 2.30992 2.10849 2.08971 2.08492 2.11584 2.09049 2.07686 1.95857 1.88588 1.95673 1.88654 1.87783 1.89635 1.92657 2.11394 2.24266 2.08886 2.09256 2.10176 2.08349 2.12273 2.07693 2.14701 2.03735 2.09881 -0.00302 3.13258 1.30611 -0.83786 -2.84553 -1.77618 2.36304 0.35537 -3.09780 0.05453 -0.00651 -3.13737 3.09760 -0.05063 0.00583 3.14079 0.00434 3.13496 -0.00055 -3.13800 0.49069 -2.68235 2.62940 -0.54365 -1.61396 1.49618 3.10497 -0.04863 -0.00551 3.12408 -3.10097 0.04253 0.01008 -3.12960 1.09595 -3.10902 -1.01977 -2.03328 0.04493 2.13419 -0.00335 3.13372 -3.13732 -0.00025 -0.00269 3.13502 -3.13230 0.00541 -0.00631 -3.13919 3.13338 0.00050 -3.14122 0.00657 0.00428 -3.13112 -3.13790 -0.00212 -0.00479 3.13098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.002614 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.414383e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 26 4 6 7 6 11 5 15 16 8 9 10 11 17 12 18 13 19 20 21 22 23 14 24 14 25 1.4055 0.9893 1.471 1.4015 1.4056 1.3534 1.4052 1.5298 1.1063 1.1066 1.4149 1.4183 1.4985 1.3947 1.0874 1.4118 1.0956 1.4085 1.0974 1.1074 1.1006 1.1059 1.0875 1.4157 1.0979 1.414 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 6 6 2 2 2 5 5 15 4 4 8 2 2 3 2 2 11 5 5 12 5 5 13 6 6 6 20 20 21 3 3 7 8 8 14 9 9 14 1 1 12 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 6 7 7 11 5 15 16 15 16 16 8 9 9 3 10 10 11 17 17 12 18 18 13 19 19 20 21 22 21 22 22 7 23 23 14 24 24 14 25 25 12 13 13 110.978 126.6591 125.9249 107.3461 105.8835 114.1072 109.0145 107.2419 109.5664 110.0327 106.5886 121.5466 119.781 118.6484 110.6468 123.7625 125.5875 105.735 121.9151 132.3484 120.8074 119.7311 119.4578 121.2306 119.7759 118.9934 112.2169 108.0526 112.1143 108.0907 107.5888 108.6553 110.3872 121.1221 128.4902 119.6851 119.8969 120.4177 119.3756 121.6215 119.001 123.0136 116.7354 120.2502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 6 6 6 7 7 7 4 4 7 7 4 4 6 6 11 11 6 6 2 2 15 15 16 16 4 4 9 9 4 4 8 8 2 2 2 3 3 3 2 2 17 17 5 5 18 18 5 5 19 19 8 8 24 24 9 9 25 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 14 14 4 4 4 4 4 4 6 6 6 6 7 7 7 7 6 6 11 11 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 5 15 16 5 15 16 3 10 3 10 11 17 11 17 2 10 7 23 8 9 8 9 8 9 12 18 12 18 13 19 13 19 20 21 22 20 21 22 3 23 3 23 14 24 14 24 14 25 14 25 1 13 1 13 1 12 1 -0.2151 179.4496 74.7796 -48.0592 -163.0919 -101.7899 135.3713 20.3386 -177.4641 3.1543 -0.374 -179.7555 177.4554 -2.9369 0.338 179.9457 0.2461 179.6139 -0.026 -179.7913 28.187 -153.6223 150.7247 -31.0846 -92.3967 85.794 177.8958 -2.8005 -0.3148 178.9889 -177.6663 2.4487 0.5767 -179.3082 62.7827 -178.1449 -58.436 -116.5057 2.5668 122.2757 -0.1975 179.5458 -179.7469 -0.0037 -0.1545 179.6205 -179.4601 0.3149 -0.3616 -179.8582 179.5242 0.0276 -179.9702 0.3765 0.256 -179.3973 -179.7959 -0.1214 -0.286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.336608 0.000000 7.728887 2.199189 0.000000 5.642002 1.466826 3.612819 0.000000 4.150769 2.450922 4.382282 1.491233 0.000000 6.904603 1.353452 1.314539 2.514916 3.326528 0.000000 6.892382 1.353152 2.266498 2.500220 3.311621 2.203670 0.000000 3.658359 3.285751 5.184655 2.499896 1.394722 4.348519 3.670999 0.000000 3.658969 3.285133 4.821432 2.499700 1.394942 3.690792 4.340084 2.416059 0.000000 6.947708 2.488383 2.488617 3.023321 3.646194 1.477419 3.618892 4.919192 3.498787 0.000000 7.711304 2.150618 1.372392 3.579987 4.354172 2.128502 1.375136 4.828634 5.129591 3.574309 0.000000 2.386364 4.513406 6.212821 3.781611 2.415809 5.413906 4.884161 1.394891 2.789765 5.835267 5.918310 0.000000 2.387216 4.513000 5.913199 3.781486 2.415920 4.901404 5.405112 2.789699 1.394929 4.700523 6.166363 2.415847 0.000000 1.361074 5.015690 6.530141 4.280929 2.789696 5.645203 5.632529 2.416075 2.416099 5.744512 6.510109 1.394869 1.394807 0.000000 6.137934 2.097476 3.937700 1.094142 2.155966 2.699147 3.307893 3.361974 2.681709 2.715807 4.195034 4.527959 4.048629 4.800769 0.000000 6.119681 2.072004 4.225918 1.097752 2.143550 3.306587 2.626545 2.646511 3.365741 3.985518 3.893624 4.018382 4.524506 4.783479 1.746572 0.000000 6.889269 2.149084 3.328087 2.805911 3.485460 3.236675 1.081141 3.467415 4.716205 4.590640 2.250241 4.689482 5.675425 5.664432 3.740299 2.542972 0.000000 4.529934 3.371361 5.296987 2.720145 2.162710 4.608522 3.410857 1.086806 3.406054 5.417976 4.679005 2.146554 3.876434 3.395735 3.691817 2.457810 2.903403 0.000000 4.524658 3.389024 4.671334 2.726494 2.165729 3.459938 4.623923 3.406826 1.084939 2.853819 5.243928 3.874247 2.140382 3.390830 2.509447 3.711609 5.179815 4.314871 0.000000 7.105993 2.752425 3.304772 2.830298 3.612554 2.155183 4.012531 4.968848 3.477343 1.092424 4.225426 5.947417 4.772376 5.866485 2.150608 3.703345 4.864537 5.457280 2.714809 0.000000 7.906509 3.349876 2.641115 4.055984 4.736870 2.113358 4.295699 5.988534 4.536081 1.095954 3.932101 6.886729 5.669437 6.750404 3.695993 4.953745 5.332259 6.455486 3.816058 1.754724 0.000000 6.192745 2.964128 3.069970 3.308839 3.464514 2.126254 4.098482 4.712745 2.957495 1.092781 4.105937 5.400168 3.962351 5.089961 3.106527 4.380932 5.019020 5.390787 2.269618 1.786349 1.757987 0.000000 8.466612 3.206772 2.142563 4.601326 5.323208 3.155968 2.206403 5.639357 6.126700 4.553959 1.080230 6.668403 7.085360 7.325886 5.251457 4.805115 2.762525 5.379715 6.284248 5.248246 4.772355 5.066278 0.000000 2.641053 5.313518 6.978739 4.645593 3.395738 6.289717 5.469885 2.146986 3.876411 6.834310 6.521159 1.086707 3.405400 2.162138 5.462014 4.706153 5.098335 2.457239 4.960911 6.971163 7.876757 6.426895 7.159372 0.000000 2.635843 5.318633 6.505418 4.649268 3.398407 5.496206 6.289024 3.876299 2.151016 5.045300 6.925811 3.402786 1.086628 2.157967 4.747280 5.467340 6.654527 4.963045 2.455524 5.117767 5.905073 4.165962 7.848204 4.307818 0.000000 0.972650 6.707863 8.151407 6.027430 4.559365 7.397001 7.105337 3.778937 4.328071 7.597991 7.977843 2.390404 3.188268 1.912205 6.632995 6.367633 6.964124 4.472723 5.281549 7.770779 8.580586 6.908598 8.662451 2.217054 3.579591 0.000000 1.5691803 0.3825540 0.3495138 -9.93854 -9.91800 -9.91692 -9.91588 -9.91473 -9.91193 -9.91015 -9.89353 -9.89181 -1.00323 -0.95515 -0.82340 -0.79489 -0.71995 -0.70499 -0.69771 -0.64879 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80301 -14.04509 -13.96193 -9.97601 -9.94913 -9.93854 -9.91800 -9.91692 -9.91588 -9.91473 -9.91193 -9.91015 -9.89353 -9.89181 -1.00323 -0.95515 -0.82340 -0.79489 -0.71995 -0.70499 -0.69771 -0.64879 -0.62137 -0.58495 -0.56051 -0.54387 -0.51445 -0.49940 -0.47337 -0.46145 -0.44304 -0.41530 -0.40417 -0.39697 -0.38957 -0.38533 -0.37652 -0.36466 -0.35964 -0.35317 -0.33822 -0.33367 -0.32490 -0.30694 -0.30528 -0.24337 -0.23392 -0.20827 -0.19697 -0.18922 -0.05095 -0.03666 0.00829 0.02887 0.04073 0.07048 0.07932 0.08617 0.09958 0.10875 0.11724 0.12470 0.13888 0.14468 0.15568 0.15729 0.16485 0.17285 0.18066 0.18234 0.20089 0.20818 0.21543 0.21988 0.23925 0.24386 0.26888 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13224 0.85949 0.94757 0.88123 1.08410 1.13348 1.26747 0.30338 0.31932 0.47880 1.15916 0.83100 0.84192 0.63317 1.05053 1.01282 1.06300 0.22877 0.01250 0.24510 1.15973 0.83036 0.88784 0.72592 0.99481 0.97971 0.97253 0.25053 0.01976 0.25293 1.17421 0.81415 0.72907 0.72941 0.84299 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0.25879 0.51503 0.22905 0.49323 0.15074 3.6498 1.9265 2.8446 5.0124 -93.7518 -70.3053 -85.0921 6.7919 -8.2523 -2.8675 -10.7020 12.7444 -2.0424 6.7919 -8.2523 -2.8675 90.5902 6.5501 4.5877 7.2773 55.3866 6.1249 2.2808 6.1629 -0.6625 -0.7357 -3301.5103 -668.1096 -357.3167 151.4322 -86.0781 -10.6848 11.1801 -11.4005 -5.4500 -563.9565 -626.3455 -177.5235 -85.3359 -5.5815 -6.1650 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 0 176.13049999999993 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.551338 0.000000 7.914842 2.265710 0.000000 5.770232 1.471000 3.685556 0.000000 4.241745 2.518410 4.441832 1.529796 0.000000 6.974526 1.401465 1.353410 2.567033 3.315053 0.000000 7.334717 1.405552 2.298986 2.562342 3.524798 2.261474 0.000000 3.752653 2.940164 4.407951 2.570394 1.414855 3.571401 3.587768 0.000000 3.695384 3.783808 5.688741 2.550904 1.418284 4.453114 4.882838 2.436692 0.000000 6.797290 2.558118 2.537279 3.113945 3.552650 1.498521 3.706058 3.993883 4.305828 0.000000 8.106408 2.232519 1.405187 3.663632 4.525279 2.201646 1.394739 4.399302 5.892406 3.663066 0.000000 2.479428 4.335347 5.620540 3.868265 2.457886 4.820954 4.954990 1.411839 2.818096 5.013755 5.679675 0.000000 2.400586 4.951230 6.680686 3.855927 2.463142 5.512497 5.966082 2.827189 1.408538 5.270806 6.909101 2.453620 0.000000 1.405483 5.168618 6.647962 4.366684 2.837579 5.661692 5.991402 2.444786 2.436652 5.572607 6.815118 1.415653 1.413984 0.000000 6.217942 2.109048 4.055131 1.106278 2.167414 2.811630 3.337477 3.421335 2.681173 2.927854 4.279059 4.595724 4.071948 4.850757 0.000000 6.211982 2.086460 4.327701 1.106576 2.173607 3.406120 2.653345 3.107612 3.039365 4.146216 3.968770 4.357695 4.307952 4.837794 1.774081 0.000000 7.471696 2.184914 3.368236 2.856592 3.769736 3.295802 1.087352 3.827954 5.072827 4.681587 2.273955 5.139574 6.128327 6.151589 3.723834 2.517372 0.000000 4.644730 2.609839 3.733884 2.781508 2.177059 3.194530 2.898281 1.095581 3.432493 3.952705 3.558701 2.171394 3.922709 3.435177 3.760947 3.250962 3.183947 0.000000 4.564091 4.114322 6.083856 2.749233 2.182106 4.778711 5.286864 3.433948 1.097373 4.502247 6.329450 3.915416 2.164862 3.426821 2.469054 3.131793 5.465663 4.343901 0.000000 7.268512 2.929977 3.253546 3.185213 3.845204 2.174095 4.155328 4.609581 4.375404 1.107357 4.268891 5.655324 5.467802 6.025019 2.621737 4.138031 5.044574 4.708074 4.294657 0.000000 7.490263 3.427250 2.628205 4.178057 4.564894 2.116405 4.361894 4.819986 5.312679 1.100632 3.972595 5.739780 6.165871 6.352113 4.011903 5.187791 5.410627 4.662127 5.538563 1.787331 0.000000 5.795322 2.900603 3.281548 3.091626 3.033165 2.171695 4.142829 3.394812 3.605981 1.105883 4.283422 4.202934 4.381364 4.637035 2.984370 4.195895 5.024931 3.577776 3.933102 1.785870 1.792498 0.000000 8.947935 3.297543 2.176426 4.695179 5.527338 3.232590 2.239627 5.271047 6.917110 4.641878 1.087485 6.484737 7.890023 7.699731 5.334944 4.885829 2.804455 4.328813 7.382722 5.260912 4.801019 5.285781 0.000000 2.747066 4.979201 5.958304 4.746842 3.449334 5.366218 5.392941 2.178022 3.915930 5.650012 5.960659 1.097868 3.450209 2.187046 5.551117 5.203785 5.563746 2.497855 5.013235 6.418647 6.243185 4.868997 6.634590 0.000000 2.593827 5.919867 7.664472 4.739737 3.461466 6.448153 6.984378 3.920841 2.189983 6.059313 7.943274 3.436932 1.093826 2.166913 4.784838 5.141222 7.129495 5.016297 2.514105 6.135296 6.933820 5.146522 8.942379 4.343565 0.000000 0.989306 6.843342 8.026391 6.231899 4.717124 7.218795 7.496677 3.944598 4.419296 7.137153 8.174702 2.544633 3.243553 1.987385 6.792211 6.674222 7.630763 4.665795 5.372772 7.729715 7.751541 6.152892 8.934986 2.389989 3.566437 0.000000 1.6076015 0.3520429 0.3421593 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5468 LenP2D= 18820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.028598963790 -610.093660906494 -0.065061942704 -610.226132164241 -0.132471257747 -609.958961958832 0.267170205409 -610.237482008358 -0.278520049526 -610.266008530851 -0.028526522493 -610.266228173085 -0.000219642234 -610.266241363154 -0.000013190068 -610.266242640165 -0.000001277011 -610.266314688186 -0.000072048021 -610.266314980930 -0.000000292744 -610.266314934127 0.000000046803 -610.266315013691 -0.000000079564 -610.266315017287 -0.000000003596 -610.266315017387 -0.000000000100 -610.266315017412 -0.000000000024 -610.266315017405 0.000000000007 -610.266315017 17 6.084616612857e+02 -3.107328472493e+03 1.045588836162e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43592262e+00 7.57937751e-01 1.11917115e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022621176 -0.017613209 -0.012050211 0.031725508 -0.007864551 0.037928743 -0.028466777 -0.005063110 -0.025488841 -0.008436945 0.007090228 0.007284367 -0.008100853 -0.000489900 0.009673638 0.006777007 -0.037651390 0.010330442 -0.004430998 0.032534361 -0.005167537 0.003799677 0.006686559 -0.001402681 0.008235856 -0.005381097 -0.001627002 -0.006414932 -0.010983863 -0.003920016 -0.020831830 0.027368091 -0.020826230 -0.005175030 0.012893315 0.002971066 0.002405067 -0.016666468 -0.002961710 -0.012118539 0.002617044 0.005110083 -0.000658929 -0.006401664 0.001137263 0.000760781 0.004415587 0.002583554 0.000858861 0.002737630 0.000972869 -0.003254912 0.004906411 0.002459205 -0.003931321 -0.004511750 0.001583457 0.003777810 -0.001483026 0.007387648 -0.003782920 -0.000238373 -0.002701517 0.007618614 -0.004999231 -0.001901161 -0.003487261 0.003162136 -0.003053678 0.005256310 0.006333374 -0.001795231 0.004645985 -0.003208079 -0.002463576 0.010608594 0.011810976 -0.004062946 0.037928743 0.012059266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.284838234899 -610.284864279133 -0.000026044234 -610.284864189381 0.000000089752 -610.284864413209 -0.000000223828 -610.284864428235 -0.000000015026 -610.284864430613 -0.000000002378 -610.284864430670 -0.000000000057 -610.284864430695 -0.000000000025 -610.284864430699 -0.000000000004 -610.284864431 9 6.073192155473e+02 -3.076224168940e+03 1.030832368447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800848 -14.052960 -13.973076 -9.977733 -9.958464 -9.950742 -9.924386 -9.924276 -9.919595 -9.919522 -9.917656 -9.914293 -9.906176 -9.896308 -0.978518 -0.929717 -0.812082 -0.784233 -0.709961 -0.696075 -0.690223 -0.645014 -0.617698 -0.575322 -0.553997 -0.537972 -0.504780 -0.492742 -0.465965 -0.457622 -0.420422 -0.410369 -0.404722 -0.392759 -0.387954 -0.385053 -0.369809 -0.361915 -0.352849 -0.349069 -0.336888 -0.336076 -0.324358 -0.304102 -0.294990 -0.239417 -0.232859 -0.206611 -0.201023 -0.192386 -0.051618 -0.038289 -0.009393 0.024898 0.027609 0.072515 0.078900 0.081256 0.094505 0.106037 0.122463 0.126477 0.128142 0.137576 0.143049 0.147653 0.151264 0.165013 0.169496 0.175540 0.187790 0.194699 0.202766 0.213841 0.222902 0.235517 0.248051 0.270185 0.278806 0.290158 0.291091 0.297076 0.304901 0.318058 0.325819 0.330209 0.339503 0.341902 0.342360 0.353929 0.369066 0.371489 0.380477 0.381879 0.393072 0.400728 0.403948 0.410112 0.419214 0.430127 0.443147 0.457558 0.464881 0.478900 0.491024 0.508651 0.513070 0.523817 0.533493 0.593643 0.610152 0.613888 0.624490 0.638947 0.653527 0.660968 0.691446 0.694768 0.701126 0.751489 0.758598 0.796447 0.825361 0.849944 0.862950 0.872993 0.895637 0.905007 0.918411 0.941279 0.951911 0.974168 1.018551 1.037458 1.042188 1.063206 1.076597 1.120140 1.134208 1.139106 1.180935 1.205853 1.236979 1.286701 1.321885 1.348339 1.420388 1.463917 1.488210 1.710711 22.270349 22.427259 22.450242 22.510663 22.564308 22.586345 22.634736 22.639861 22.655766 22.692260 22.767656 31.465161 31.544546 41.509977 29.116940 22.045541 22.047494 15.957460 15.957419 15.956573 15.955524 15.956009 15.954423 15.955512 15.954827 15.954726 15.955819 15.955832 2.582531 1.798160 1.832744 1.652805 1.689099 1.610248 1.607490 1.764234 1.599398 1.481164 1.682031 1.522781 1.354709 1.721586 1.324851 1.245434 1.396889 1.183122 1.265371 1.350698 1.229391 1.208387 1.311069 1.331042 1.394130 1.469788 1.307270 1.566559 1.496851 1.789863 1.498195 1.134588 1.659185 1.721548 1.827622 1.324672 1.355679 1.617369 1.759613 1.470725 1.736983 1.268267 1.385698 1.429555 1.648092 1.240808 1.417468 1.236007 1.498952 1.294348 1.217513 1.402093 1.447538 1.351189 1.351003 1.294400 1.283668 1.049634 1.475452 1.396602 1.156401 1.700704 1.167246 1.419993 1.620563 1.698928 1.490986 1.741677 1.371239 1.867227 1.355668 1.439613 1.999155 1.835461 1.516577 1.596461 1.440639 1.527285 1.698080 1.655473 1.816178 2.154374 1.870223 1.683575 1.909946 2.317674 1.819841 2.772404 2.303105 1.947341 2.230258 2.243980 1.858478 2.944053 2.119034 2.455400 3.285857 2.609675 2.712627 1.982775 2.129296 2.059608 2.413149 2.554484 2.492773 2.139126 2.411398 2.581845 2.561559 3.002221 2.854660 2.772160 2.627743 2.725694 2.841958 2.853347 2.799895 2.997888 2.965373 2.988424 2.789797 2.693887 2.772473 2.671729 2.616460 2.745609 2.562676 2.750111 2.753884 3.099867 3.127581 2.754159 3.270891 3.072189 3.724159 5.061016 57.409239 57.397643 57.410341 57.409532 57.408058 57.401120 57.390863 57.386204 57.390027 57.397159 57.382638 80.073158 80.070008 105.845711 6.073192155473D+02 PT3140S Wed Jul 5 00:24:33 2017 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.407080 -0.077972 -0.074129 -0.637570 0.555091 0.215349 -0.223091 -0.376316 -0.340342 -0.784085 -0.370933 -0.435145 -0.378025 0.324633 0.232063 0.236841 0.252189 0.233173 0.244287 0.214630 0.266254 0.245121 0.250545 0.222565 0.255917 0.356029 0.00000 -9.95074 -9.92439 -9.92428 -9.91959 -9.91952 -9.91766 -9.91429 -9.90618 -9.89631 -0.97852 -0.92972 -0.81208 -0.78423 -0.70996 -0.69607 -0.69022 -0.64501 -0.61770 -0.57532 -0.55400 -0.53797 -0.50478 -0.49274 -0.46596 -0.45762 -0.42042 -0.41037 -0.40472 -0.39276 -0.38795 -0.38505 -0.36981 -0.36191 -0.35285 -0.34907 -0.33689 -0.33608 -0.32436 -0.30410 -0.29499 -0.23942 -0.23286 -0.20661 -0.20102 -0.19239 -0.05162 -0.03829 -0.00939 0.02490 0.02761 0.07252 0.07890 0.08126 0.09451 0.10604 0.12246 0.12648 0.12814 0.13758 0.14305 0.14765 0.15126 0.16501 0.16950 0.17554 0.18779 0.19470 0.20277 0.21384 0.22290 0.23552 0.24805 0.27019 0.27881 0.29016 0.29109 0.29708 0.30490 0.31806 0.32582 0.33021 0.33950 0.34190 0.34236 0.35393 0.36907 0.37149 0.38048 0.38188 0.39307 0.40073 0.40395 0.41011 0.41921 0.43013 0.44315 0.45756 0.46488 0.47890 0.49102 0.50865 0.51307 0.52382 0.53349 0.59364 0.61015 0.61389 0.62449 0.63895 0.65353 0.66097 0.69145 0.69477 0.70113 0.75149 0.75860 0.79645 0.82536 0.84994 0.86295 0.87299 0.89564 0.90501 0.91841 0.94128 0.95191 0.97417 1.01855 1.03746 1.04219 1.06321 1.07660 1.12014 1.13421 1.13911 1.18094 1.20585 1.23698 1.28670 1.32189 1.34834 1.42039 1.46392 1.48821 1.71071 22.27035 22.42726 22.45024 22.51066 22.56431 22.58634 22.63474 22.63986 22.65577 22.69226 22.76766 31.46516 31.54455 41.50998 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 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13231 0.85944 0.94877 0.89872 1.08777 1.22196 1.14431 0.35210 0.43321 0.35314 1.15924 0.83104 0.83367 0.68823 1.03958 0.99889 1.04102 0.25346 0.10860 0.21418 1.15985 0.83028 0.89189 0.76451 0.96133 0.91475 1.02206 0.24509 0.01279 0.31380 1.17426 0.81420 0.72955 0.70611 0.82546 0.95960 0.87405 0.07887 0.23199 0.13784 1.17437 0.81406 0.75323 0.38582 0.87812 0.85426 0.86059 -0.10385 -0.04905 -0.03707 1.17440 0.81426 0.77536 0.25564 0.84015 0.89874 0.80708 0.13109 -0.05561 0.12194 1.17435 0.81428 0.75872 0.42703 0.86851 0.81959 0.91744 0.14669 0.08892 0.19245 1.17439 0.81403 0.75181 0.55788 0.91468 0.84378 0.85374 0.10761 0.19847 0.12725 1.17439 0.81408 0.75053 0.55568 0.90278 0.84823 0.86132 0.07733 0.19272 0.21438 1.17416 0.81436 0.72390 0.70729 0.94033 0.86966 0.93576 0.21515 0.15132 0.22519 1.17437 0.81427 0.76038 0.49161 0.88254 0.86925 0.85048 0.20749 0.12077 0.17242 1.17433 0.81414 0.74488 0.53557 0.90033 0.85633 0.87649 0.08638 0.18189 0.21721 1.17434 0.81413 0.74985 0.54040 0.92288 0.85423 0.85084 0.11620 0.18265 0.13646 1.17448 0.81406 0.77680 0.31917 0.77218 0.88403 0.86691 0.01123 0.05086 0.04564 0.51225 0.25415 0.51067 0.25441 0.51160 0.23127 0.51303 0.22722 0.51569 0.25255 0.50714 0.27132 0.50511 0.23060 0.50631 0.24907 0.51436 0.23612 0.51286 0.26348 0.51106 0.23519 0.48433 0.16012 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.431745 -0.167908 -0.116360 -0.531930 0.469527 0.236965 -0.207976 -0.343638 -0.391441 -0.757137 -0.343582 -0.387558 -0.341979 0.284657 0.233608 0.234923 0.257125 0.259748 0.231764 0.221542 0.264296 0.244617 0.249517 0.223663 0.253748 0.355555 0.00000 1.07371627e+00 2.26970453e-01 6.85778135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7291 0.5769 1.7431 3.2893 -97.7712 -75.6917 -77.9241 3.9668 -12.4331 -4.2001 -13.9756 8.1040 5.8716 3.9668 -12.4331 -4.2001 52.8041 0.8119 -13.5468 -10.9435 26.0473 -15.1114 27.9112 -0.5174 -3.3409 -18.9551 -3670.9602 -590.1029 -477.7111 226.4592 -208.2169 132.8774 23.1582 -84.4749 18.8363 -585.6076 -604.3044 -158.3570 -66.6362 -0.2885 65.1198 0 -610.2848644 4.07E-9 1.522E-5 -10.3904832,6.0250958,4.3653874,2.9491847,-9.243712,-3.1226896 C01 [X(C11H12N2O1)] 1.0737163 0.2269705 0.6857781 @ 0.000033961 -0.000024992 -0.000021101 0.000032196 -0.000012874 -0.000006856 0.000005763 -0.000029407 0.000011027 -0.000009154 0.000002388 0.000002458 0.000002119 0.000026467 -0.000013124 -0.000023218 0.000029057 -0.000005052 -0.000009743 -0.000006592 -0.000005990 -0.000026215 -0.000017882 0.000016953 0.000018336 -0.000018320 0.000001038 0.000000042 -0.000006616 0.000006386 0.000003383 0.000041376 0.000021322 0.000041367 -0.000015228 -0.000015141 -0.000009943 -0.000010822 0.000006014 -0.000056111 0.000027415 0.000004462 0.000000143 -0.000001433 0.000004814 0.000007348 -0.000002542 0.000002644 0.000005493 -0.000001281 0.000002000 0.000002747 0.000003779 0.000002885 0.000000394 0.000001752 -0.000002120 -0.000004902 0.000007015 -0.000002989 -0.000001565 0.000001614 0.000000665 -0.000006997 0.000004611 -0.000003492 0.000001486 0.000001634 -0.000001220 -0.000005743 -0.000000795 0.000000996 0.000001466 -0.000002053 -0.000005371 -0.000002653 0.000003730 -0.000001210 176.13049999999993 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000129925 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15430.inp" -scrdir="/scratch/" chk=000129925-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 000129925 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000146 0.000043 0.072586 0.029049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 827.7877099221 164 384 164 50 50 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 26 26 26 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 0 176.13049999999993 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.551337 0.000000 7.914842 2.265710 0.000000 5.770232 1.471000 3.685556 0.000000 4.241745 2.518410 4.441832 1.529796 0.000000 6.974526 1.401465 1.353410 2.567033 3.315053 0.000000 7.334717 1.405553 2.298986 2.562343 3.524798 2.261475 0.000000 3.752652 2.940164 4.407951 2.570394 1.414855 3.571401 3.587768 0.000000 3.695384 3.783808 5.688741 2.550905 1.418284 4.453114 4.882839 2.436692 0.000000 6.797290 2.558117 2.537279 3.113946 3.552651 1.498521 3.706058 3.993883 4.305829 0.000000 8.106408 2.232519 1.405186 3.663632 4.525279 2.201646 1.394740 4.399302 5.892406 3.663066 0.000000 2.479427 4.335347 5.620540 3.868265 2.457887 4.820954 4.954991 1.411839 2.818096 5.013755 5.679675 0.000000 2.400586 4.951229 6.680685 3.855927 2.463142 5.512496 5.966082 2.827189 1.408538 5.270805 6.909101 2.453620 0.000000 1.405482 5.168618 6.647963 4.366685 2.837580 5.661692 5.991403 2.444787 2.436652 5.572608 6.815119 1.415654 1.413984 0.000000 6.217943 2.109048 4.055131 1.106278 2.167414 2.811629 3.337478 3.421336 2.681174 2.927854 4.279060 4.595725 4.071948 4.850758 0.000000 6.211981 2.086461 4.327701 1.106575 2.173607 3.406120 2.653346 3.107612 3.039365 4.146216 3.968771 4.357695 4.307951 4.837794 1.774081 0.000000 7.471695 2.184914 3.368236 2.856591 3.769736 3.295802 1.087352 3.827954 5.072827 4.681587 2.273956 5.139573 6.128326 6.151589 3.723834 2.517372 0.000000 4.644730 2.609839 3.733885 2.781508 2.177059 3.194530 2.898281 1.095582 3.432493 3.952705 3.558701 2.171394 3.922709 3.435177 3.760947 3.250962 3.183947 0.000000 4.564091 4.114322 6.083857 2.749234 2.182107 4.778711 5.286865 3.433948 1.097374 4.502247 6.329450 3.915416 2.164862 3.426822 2.469055 3.131793 5.465663 4.343902 0.000000 7.268512 2.929976 3.253546 3.185213 3.845204 2.174094 4.155329 4.609581 4.375404 1.107357 4.268891 5.655324 5.467802 6.025019 2.621736 4.138031 5.044574 4.708074 4.294657 0.000000 7.490263 3.427250 2.628204 4.178058 4.564895 2.116405 4.361894 4.819986 5.312680 1.100632 3.972594 5.739780 6.165871 6.352113 4.011904 5.187792 5.410627 4.662128 5.538564 1.787332 0.000000 5.795322 2.900603 3.281549 3.091627 3.033165 2.171695 4.142830 3.394812 3.605981 1.105884 4.283422 4.202934 4.381363 4.637035 2.984370 4.195896 5.024931 3.577776 3.933102 1.785870 1.792498 0.000000 8.947935 3.297543 2.176427 4.695179 5.527338 3.232591 2.239626 5.271047 6.917111 4.641879 1.087485 6.484736 7.890022 7.699731 5.334945 4.885830 2.804455 4.328812 7.382722 5.260912 4.801019 5.285781 0.000000 2.747066 4.979201 5.958304 4.746842 3.449334 5.366218 5.392941 2.178022 3.915929 5.650012 5.960659 1.097868 3.450209 2.187046 5.551117 5.203785 5.563746 2.497855 5.013235 6.418647 6.243185 4.868996 6.634590 0.000000 2.593827 5.919867 7.664472 4.739737 3.461466 6.448153 6.984378 3.920841 2.189983 6.059314 7.943274 3.436933 1.093826 2.166913 4.784838 5.141222 7.129494 5.016297 2.514105 6.135296 6.933821 5.146522 8.942379 4.343565 0.000000 0.989306 6.843341 8.026391 6.231899 4.717124 7.218795 7.496677 3.944598 4.419295 7.137152 8.174702 2.544633 3.243553 1.987384 6.792211 6.674222 7.630763 4.665795 5.372772 7.729715 7.751541 6.152891 8.934986 2.389989 3.566437 0.000000 C11H12N2O 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 0 176.13049999999993 AuxInfo=1/0/N:10,8,9,12,13,11,7,4,6,5,14,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.2/rA:26ONN2CC3C3C3C3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s2;s4;s2s3;s2;s5;s5;s6;s3s7;s8;s9;s1s12s13;s4;s4;s7;s8;s9;s10;s10;s10;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6076014 0.3520429 0.3421593 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= 5886 NPrTT= 30220 LenC2= 5468 LenP2D= 18820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.71D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -610.065304464443 -610.110477755101 -0.045173290659 -610.234907328916 -0.124429573814 -610.237276010764 -0.002368681848 -610.282975793530 -0.045699782766 -610.284663403487 -0.001687609957 -610.284787328304 -0.000123924817 -610.284823676098 -0.000036347795 -610.284825389239 -0.000001713141 -610.284815367544 0.000010021696 -610.284815564829 -0.000000197286 -610.284815560409 0.000000004420 -610.284815635877 -0.000000075468 -610.284815641252 -0.000000005374 -610.284815641625 -0.000000000374 -610.284815641658 -0.000000000033 -610.284815641675 -0.000000000017 -610.284815642 17 6.073195462937e+02 -3.076225007972e+03 1.030832936115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 2.78D+02 7.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 8.07D+01 1.64D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 3.62D-01 5.87D-02. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 1.49D-04 1.05D-03. 52 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 1.75D-08 1.61D-05. 6 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.78D-12 1.34D-07. 3 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 5.68D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.224 12.289 121.799 6.205 -6.254 97.859 283.999 32.366 240.340 11.360 -23.795 182.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.700S Wed Jul 5 00:30:01 2017 -18.80084 -14.05294 -13.97306 -9.97772 -9.95846 -9.95073 -9.92438 -9.92426 -9.91959 -9.91951 -9.91765 -9.91429 -9.90616 -9.89631 -0.97851 -0.92971 -0.81207 -0.78423 -0.70996 -0.69607 -0.69022 -0.64501 -0.61769 -0.57532 -0.55399 -0.53796 -0.50478 -0.49274 -0.46596 -0.45762 -0.42042 -0.41037 -0.40472 -0.39275 -0.38795 -0.38505 -0.36980 -0.36191 -0.35284 -0.34907 -0.33688 -0.33607 -0.32435 -0.30410 -0.29498 -0.23941 -0.23285 -0.20660 -0.20101 -0.19238 -0.05161 -0.03828 -0.00939 0.02490 0.02762 0.07253 0.07890 0.08126 0.09450 0.10604 0.12247 0.12652 0.12814 0.13760 0.14307 0.14767 0.15127 0.16503 0.16951 0.17555 0.18780 0.19472 0.20277 0.21386 0.22294 0.23555 0.24808 0.27021 0.27883 0.29018 0.29111 0.29713 0.30493 0.31807 0.32586 0.33023 0.33954 0.34191 0.34241 0.35394 0.36909 0.37152 0.38047 0.38194 0.39311 0.40077 0.40399 0.41014 0.41926 0.43015 0.44316 0.45757 0.46491 0.47896 0.49105 0.50868 0.51309 0.52386 0.53354 0.59366 0.61016 0.61389 0.62451 0.63898 0.65355 0.66098 0.69147 0.69477 0.70115 0.75152 0.75861 0.79643 0.82538 0.84995 0.86295 0.87299 0.89565 0.90500 0.91841 0.94128 0.95191 0.97416 1.01859 1.03750 1.04220 1.06323 1.07661 1.12014 1.13421 1.13913 1.18093 1.20585 1.23698 1.28672 1.32192 1.34836 1.42039 1.46392 1.48820 1.71074 22.27036 22.42727 22.45025 22.51067 22.56431 22.58635 22.63475 22.63986 22.65577 22.69227 22.76766 31.46518 31.54456 41.50998 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 O N N C C C C C C C C C C C H H H H H H H H H H H H -0.431759 -0.168063 -0.116507 -0.532018 0.469784 0.237288 -0.207956 -0.343885 -0.391387 -0.757180 -0.343539 -0.387583 -0.342027 0.284727 0.233619 0.234913 0.257118 0.259769 0.231738 0.221541 0.264304 0.244607 0.249506 0.223688 0.253759 0.355544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.076215 -0.168063 -0.116507 -0.063486 0.469784 0.237288 0.049162 -0.084116 -0.159649 -0.026727 -0.094034 -0.163895 -0.088269 0.284727 0.00000 1.04868614e+00 1.48120653e-03 -7.58319518e-01 1.64224342e+02 1.22892219e+01 1.21798956e+02 6.20498222e+00 -6.25387258e+00 9.78591331e+01 -11.5665 -4.8878 0.0003 0.0005 0.0006 3.2896 23.1724 35.3333 58.2098 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4046 35.1597 58.2092 125.9570 128.9187 204.1482 244.7715 256.0313 299.5118 323.2746 362.3262 392.7529 409.5014 410.5308 495.1156 517.7218 618.5010 633.3881 662.2349 677.9980 699.5363 728.1796 750.5164 759.5262 810.4777 823.8902 827.8571 835.5463 893.7912 929.4186 960.7594 967.2736 971.6330 1004.0329 1047.4153 1059.4759 1105.1188 1120.0933 1144.6737 1157.3078 1181.6930 1197.3979 1228.7988 1250.9647 1268.1874 1299.5050 1338.5554 1349.5388 1390.4504 1397.1420 1401.8929 1428.0122 1457.8063 1464.6294 1469.1099 1488.7499 1507.7375 1508.2933 1598.8793 1630.0721 2976.2057 2991.6489 3040.5052 3049.7174 3116.6135 3118.8865 3120.6437 3148.5613 3171.8827 3218.9931 3247.3491 3582.3493 3.8586 3.6397 5.9225 4.7199 1.0789 4.3339 3.8380 2.5902 4.6734 3.7682 1.1215 3.5979 2.6532 2.9103 3.5055 3.8707 4.1235 5.3259 4.7855 4.5828 3.1526 1.2942 4.4422 4.0765 1.4569 2.0821 2.3035 1.3943 5.2409 1.4448 1.3578 1.6953 1.8659 2.8238 1.4673 1.4917 1.4369 2.0898 1.3552 2.0440 1.1149 2.6449 2.1295 2.8612 2.0909 1.5064 1.3605 2.8211 2.7077 1.6540 2.7873 2.7513 1.1526 1.7961 1.1435 1.7299 2.8205 3.7208 6.5374 6.2318 1.0398 1.0595 1.1027 1.0971 1.0890 1.0962 1.0900 1.0953 1.0950 1.0905 1.1090 1.0661 0.0008 0.0027 0.0118 0.0441 0.0106 0.1064 0.1355 0.1000 0.2470 0.2320 0.0867 0.3270 0.2621 0.2890 0.5063 0.6113 0.9294 1.2589 1.2365 1.2412 0.9090 0.4043 1.4742 1.3856 0.5639 0.8327 0.9301 0.5735 2.4668 0.7353 0.7384 0.9346 1.0379 1.6772 0.9484 0.9866 1.0339 1.5448 1.0462 1.6130 0.9173 2.2343 1.8945 2.6381 1.9813 1.4988 1.4362 3.0272 3.0844 1.9023 3.2275 3.3057 1.4432 2.2701 1.4541 2.2590 3.7776 4.9873 9.8466 9.7562 5.4265 5.5871 6.0061 6.0122 6.2324 6.2825 6.2538 6.3973 6.4909 6.6577 6.8901 8.0606 2.7670 0.0211 2.4681 1.3454 0.1283 0.6942 10.4001 1.6508 1.9492 0.5194 146.4038 4.6843 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