Gaussian 09 GINC-KIMIK2072 CBGUSER 000005400 EM64L-G09RevD.01 14-Apr-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 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11340.inp" -scrdir="/scratch/" chk=000005400.chk nprocshared=4 mem=3GB #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 000005400 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 7 5 11 12 4 5 7 15 6 16 17 18 19 8 9 8 10 13 20 14 21 22 23 24 25 26 27 14 28 29 1.218 1.4574 1.4642 1.4642 1.5462 1.5197 1.5183 1.0967 1.4958 1.0953 1.0953 1.0988 1.0987 1.3891 1.3856 1.4543 1.3827 1.3991 1.085 1.3946 1.084 1.0942 1.0961 1.097 1.0957 1.0957 1.0962 1.4051 1.0867 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 4 4 4 5 5 7 3 3 3 6 6 16 2 2 2 3 3 18 4 4 8 1 1 3 6 6 7 6 6 13 8 8 14 2 2 2 22 22 23 2 2 2 25 25 26 9 9 14 10 10 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 5 7 15 7 15 15 6 16 17 16 17 17 3 18 19 18 19 19 8 9 9 3 8 8 7 10 10 13 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 110.638 110.6476 110.2579 112.6463 104.8947 109.8445 111.2087 112.6593 105.0447 104.1402 110.5114 112.7093 110.7893 109.6939 108.9407 111.1705 111.0199 109.7726 109.7361 108.9557 106.0376 112.9513 127.3301 119.7133 126.6369 123.9281 109.4329 108.3202 123.0274 128.6524 118.6056 121.0539 120.3404 117.3271 121.8633 120.8095 112.022 112.4538 110.2782 109.2303 104.8842 107.6101 110.5631 110.6103 112.1689 106.5292 108.3779 108.3919 120.7556 119.6847 119.5596 120.5707 119.8378 119.5915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 5 5 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 1 1 3 3 6 6 7 7 6 6 20 20 8 8 21 21 9 9 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 3 18 19 3 18 19 22 23 24 22 23 24 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 1 8 1 8 1 8 8 9 8 9 8 9 7 10 7 10 13 20 13 20 6 10 6 10 14 21 14 21 14 28 14 28 13 29 13 29 10 29 10 29 -60.0043 62.4591 179.3724 177.495 -60.0415 56.8717 71.3282 -52.1479 -172.2591 -165.944 70.5799 -49.5313 -59.0461 -176.8034 62.0497 178.2316 60.4744 -60.6725 -126.0244 114.9601 -7.1976 -4.9209 -123.9364 113.9059 107.5086 -11.5069 -133.6646 -61.5513 175.2462 59.5525 -178.9803 57.8172 -57.8765 63.3923 -59.8103 -175.504 -175.7209 4.7853 -53.6757 126.8306 68.4791 -111.0146 3.681 -177.1648 122.5071 -58.3388 -117.1846 61.9696 -0.7419 179.2202 -179.9676 -0.0055 -179.2256 0.67 -0.1224 179.7733 177.8334 -2.1259 -2.6562 177.3845 0.1118 -179.9767 -179.9343 -0.0228 0.1431 -179.971 -179.7533 0.1325 -0.0894 179.9422 179.9982 0.0297 -0.0362 179.9323 -179.9222 0.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6091 LenP2D= 20763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00280 0.00497 0.00764 0.00903 0.01165 0.01528 0.01950 0.02052 0.02089 0.02101 0.02194 0.02216 0.02237 0.02378 0.02671 0.03815 0.04233 0.04454 0.04565 0.05683 0.05743 0.06242 0.07048 0.07103 0.07502 0.07524 0.08425 0.09178 0.09402 0.12913 0.14328 0.15672 0.15980 0.15989 0.16000 0.16001 0.16013 0.16036 0.16045 0.16105 0.16257 0.17979 0.19133 0.19776 0.21989 0.22596 0.24366 0.24617 0.24977 0.25683 0.27263 0.29146 0.29777 0.32299 0.33847 0.33882 0.34021 0.34079 0.34098 0.34131 0.34148 0.34177 0.34215 0.34293 0.34539 0.35199 0.35227 0.35403 0.35514 0.36268 0.36974 0.38179 0.39845 0.40609 0.42835 0.44982 0.46448 0.47667 0.48920 0.91642 RFO step: Lambda=-7.50378022D-09. 1 2 0.00089418 0.00000037 0.00000296 0.00000296 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38544 2.79526 2.79060 2.79365 2.94055 2.93630 2.92626 2.09173 2.87874 2.09046 2.08924 2.11343 2.09340 2.68056 2.66654 2.80786 2.67284 2.67539 2.07126 2.66507 2.06969 2.08582 2.11548 2.08719 2.08753 2.08802 2.11516 2.68696 2.07166 2.07012 1.98029 1.95715 1.95290 1.98512 1.84757 1.94395 1.91051 1.89517 1.87820 1.83444 1.95160 1.92704 1.93701 1.96465 1.85143 1.97139 1.96609 1.87635 1.88442 1.89289 1.86886 1.94333 2.25258 2.08727 2.18363 2.21767 1.88166 1.91690 2.12775 2.23853 2.07475 2.10936 2.09908 2.06470 2.09249 2.12600 1.92748 1.97383 1.90983 1.88426 1.87837 1.88723 1.91490 1.91335 1.97985 1.88568 1.88437 1.88315 2.11474 2.08653 2.08192 2.09717 2.09910 2.08692 -1.20285 0.93806 2.99280 2.84666 -1.29562 0.75912 1.04243 -1.07124 3.10705 -3.00488 1.16463 -0.94026 -0.97762 -3.04574 1.13126 3.05745 0.98933 -1.11686 -2.05989 2.12013 0.06310 0.03836 -2.06480 2.16135 2.07482 -0.02835 -2.08538 -1.05102 3.04634 1.02695 -3.11340 0.98396 -1.03543 1.12390 -1.06192 -3.08131 3.12604 -0.03653 -1.01086 2.10976 1.04567 -2.11689 -0.02807 3.11580 2.08469 -1.05462 -2.12636 1.01752 0.00531 -3.13823 -3.13832 0.00132 3.13820 -0.00351 -0.00095 3.14052 3.14026 0.00077 0.02017 -3.11932 -0.00074 3.13975 3.13852 -0.00417 0.00005 -3.14142 -3.14143 0.00029 -0.00019 3.14079 -3.14066 0.00032 0.00053 -3.14045 -3.14119 0.00101 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00001 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0.00000 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00027 -0.00023 -0.00021 -0.00026 -0.00022 -0.00020 -0.00111 -0.00136 -0.00135 -0.00091 -0.00117 -0.00115 -0.00108 -0.00134 -0.00132 0.00013 0.00012 0.00015 0.00000 -0.00001 0.00002 0.00006 0.00006 0.00008 0.00065 0.00076 0.00081 0.00092 0.00080 0.00091 0.00078 0.00069 0.00102 0.00093 0.00094 0.00085 -0.00031 -0.00017 -0.00023 -0.00008 0.00014 0.00014 0.00005 0.00005 -0.00018 -0.00034 -0.00030 -0.00046 0.00006 0.00003 0.00023 0.00021 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00002 -0.00006 -0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00009 0.00007 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00007 0.00002 0.00000 0.00002 -0.00006 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00003 0.00003 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0.00080 0.00117 0.00105 0.00110 0.00098 -0.00038 -0.00022 -0.00028 -0.00011 0.00019 0.00018 0.00007 0.00006 -0.00018 -0.00036 -0.00032 -0.00050 0.00007 0.00003 0.00027 0.00023 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00006 0.00002 -0.00006 -0.00002 -0.00006 -0.00002 2.38545 2.79517 2.79058 2.79363 2.94061 2.93638 2.92621 2.09173 2.87874 2.09041 2.08925 2.11343 2.09339 2.68056 2.66654 2.80786 2.67283 2.67539 2.07126 2.66507 2.06969 2.08583 2.11548 2.08718 2.08754 2.08801 2.11515 2.68696 2.07166 2.07011 1.98026 1.95718 1.95301 1.98520 1.84758 1.94389 1.91057 1.89516 1.87811 1.83445 1.95174 1.92697 1.93714 1.96447 1.85139 1.97141 1.96606 1.87636 1.88446 1.89287 1.86883 1.94333 2.25259 2.08727 2.18364 2.21765 1.88168 1.91691 2.12776 2.23851 2.07475 2.10937 2.09906 2.06470 2.09248 2.12601 1.92751 1.97385 1.90982 1.88425 1.87835 1.88722 1.91492 1.91334 1.97988 1.88566 1.88436 1.88313 2.11473 2.08653 2.08192 2.09717 2.09911 2.08691 -1.20296 0.93800 2.99269 2.84639 -1.29583 0.75886 1.04256 -1.07114 3.10716 -3.00464 1.16485 -0.94004 -0.97791 -3.04601 1.13098 3.05707 0.98897 -1.11722 -2.06108 2.11869 0.06167 0.03731 -2.06611 2.16005 2.07363 -0.02978 -2.08681 -1.05084 3.04652 1.02715 -3.11333 0.98403 -1.03534 1.12405 -1.06178 -3.08114 3.12677 -0.03566 -1.00999 2.11077 1.04651 -2.11591 -0.02716 3.11660 2.08586 -1.05357 -2.12526 1.01850 0.00493 -3.13845 -3.13860 0.00121 3.13839 -0.00333 -0.00088 3.14058 3.14008 0.00041 0.01984 -3.11982 -0.00067 3.13978 3.13879 -0.00395 0.00007 -3.14141 -3.14140 0.00032 -0.00017 3.14077 -3.14060 0.00034 0.00047 -3.14048 -3.14124 0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004117 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.888065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 7 5 11 12 4 5 7 15 6 16 17 18 19 8 9 8 10 13 20 14 21 22 23 24 25 26 27 14 28 29 1.2623 1.4792 1.4767 1.4783 1.5561 1.5538 1.5485 1.1069 1.5234 1.1062 1.1056 1.1184 1.1078 1.4185 1.4111 1.4859 1.4144 1.4158 1.0961 1.4103 1.0952 1.1038 1.1195 1.1045 1.1047 1.1049 1.1193 1.4219 1.0963 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 11 4 4 4 5 5 7 3 3 3 6 6 16 2 2 2 3 3 18 4 4 8 1 1 3 6 6 7 6 6 13 8 8 14 2 2 2 22 22 23 2 2 2 25 25 26 9 9 14 10 10 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 11 12 12 5 7 15 7 15 15 6 16 17 16 17 17 3 18 19 18 19 19 8 9 9 3 8 8 7 10 10 13 20 20 14 21 21 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 13 29 29 113.4621 112.1366 111.8931 113.7387 105.8578 111.3804 109.464 108.5853 107.6129 105.1055 111.8183 110.4115 110.9824 112.5659 106.0792 112.9521 112.6484 107.5067 107.9695 108.4545 107.0777 111.3448 129.0632 119.5919 125.113 127.0633 107.8114 109.8301 121.9113 128.2585 118.8743 120.8574 120.2684 118.2984 119.891 121.8106 110.4366 113.0923 109.4253 107.9599 107.6229 108.1301 109.7158 109.6267 113.4369 108.0413 107.9666 107.8963 121.1654 119.5494 119.2852 120.1588 120.2695 119.5716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 12 12 12 5 5 5 12 12 12 5 5 5 11 11 11 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 5 5 15 15 3 3 16 16 17 17 4 4 9 9 4 4 8 8 1 1 3 3 6 6 7 7 6 6 20 20 8 8 21 21 9 9 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 3 18 19 3 18 19 22 23 24 22 23 24 25 26 27 25 26 27 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 1 8 1 8 1 8 8 9 8 9 8 9 7 10 7 10 13 20 13 20 6 10 6 10 14 21 14 21 14 28 14 28 13 29 13 29 10 29 10 -68.9183 53.747 171.4749 163.1013 -74.2333 43.4946 59.727 -61.3778 178.0208 -172.1668 66.7284 -53.873 -56.0133 -174.508 64.8163 175.179 56.6843 -63.9914 -118.0232 121.4743 3.6151 2.198 -118.3045 123.8362 118.8784 -1.6241 -119.4834 -60.2192 174.5426 58.8401 -178.3849 56.3769 -59.3256 64.3945 -60.8437 -176.5462 179.1087 -2.093 -57.9179 120.8805 59.9125 -121.2891 -1.6085 178.5222 119.444 -60.4252 -121.8312 58.2995 0.3041 -179.8075 -179.8127 0.0758 179.8056 -0.2012 -0.0544 179.9388 179.9238 0.0444 1.1556 -178.7238 -0.0424 179.8947 179.824 -0.239 0.0027 -179.9902 -179.9905 0.0166 -0.0106 179.9543 -179.9464 0.0185 0.0304 -179.9347 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.409045 0.000000 2.448649 2.456252 0.000000 3.617120 3.002041 1.546152 0.000000 3.022177 1.457401 1.519683 2.551364 0.000000 3.468751 4.355390 2.399598 1.495825 3.563357 0.000000 1.217963 3.799086 1.518341 2.429568 2.506845 2.305319 0.000000 2.361295 4.715336 2.426858 2.405725 3.567918 1.389078 1.454300 0.000000 4.712828 5.510162 3.758512 2.582877 4.855845 1.385640 3.618481 2.399499 0.000000 2.998798 6.060136 3.778250 3.723664 4.841028 2.436222 2.557124 1.382721 2.829868 0.000000 4.803143 1.464205 2.882058 3.568450 2.402535 4.969207 4.281516 5.299784 6.145278 6.657954 0.000000 5.325563 1.464178 3.758746 4.326238 2.402652 5.594134 4.908731 5.875057 6.706523 7.153298 2.402564 0.000000 5.065265 6.701613 4.742216 3.823839 5.859434 2.394512 4.181079 2.744080 1.399061 2.431581 7.355310 7.858462 0.000000 4.370128 6.933316 4.750351 4.265994 5.853425 2.781039 3.772485 2.372198 2.437689 1.394602 7.573590 8.051548 1.405123 0.000000 2.778023 2.780778 1.096678 2.178191 2.190036 3.047030 2.091054 3.045325 4.339558 4.318667 2.610630 4.145349 5.311368 5.303229 0.000000 4.354083 3.342551 2.185610 1.095250 3.249480 2.144769 3.204573 3.158941 2.915944 4.405562 3.523782 4.747066 4.217260 4.817228 2.311436 0.000000 4.279261 2.774443 2.213079 1.095266 2.588375 2.131036 3.153018 3.113906 2.920186 4.356433 3.673574 3.884454 4.204063 4.781964 3.000946 1.782675 0.000000 2.784890 2.116654 2.155131 3.496845 1.098810 4.349903 2.732678 4.045303 5.698918 5.196890 2.689886 2.670648 6.575728 6.365870 2.528290 4.150865 3.664806 0.000000 3.234390 2.101053 2.145046 2.779108 1.098669 3.530286 2.721012 3.524181 4.702408 4.675614 3.358481 2.626513 5.619223 5.608202 3.079986 3.692215 2.515023 1.755418 0.000000 5.619033 5.679223 4.286749 2.864232 5.286786 2.155951 4.460561 3.391025 1.084956 3.914795 6.292930 6.851449 2.160559 3.420798 4.819037 2.936233 2.967707 6.237027 5.148657 0.000000 2.853601 6.584025 4.305705 4.564834 5.251311 3.421048 2.871368 2.160887 3.913851 1.083992 7.143021 7.597230 3.417962 2.160679 4.773311 5.272732 5.214960 5.394665 5.095647 4.998784 0.000000 4.730495 2.131326 2.645897 3.115730 2.776062 4.486699 4.066622 4.923839 5.591708 6.273270 1.094170 3.360080 6.813002 7.101650 2.116139 2.795061 3.449160 3.212385 3.761333 5.702202 6.829263 0.000000 4.588551 2.138037 3.176374 4.222765 2.633254 5.486681 4.340960 5.557263 6.760786 6.848327 1.096075 2.774672 7.866809 7.904247 2.753901 4.267323 4.465751 2.453743 3.655607 7.043764 7.178514 1.785665 0.000000 5.896831 2.112017 3.915936 4.383111 3.355702 5.846413 5.354185 6.307418 6.926687 7.679478 1.096982 2.576780 8.202607 8.528812 3.643071 4.201376 4.335568 3.651456 4.191217 6.937535 8.207217 1.737010 1.769824 0.000000 5.461651 2.114562 4.056673 4.459992 2.656426 5.569744 5.029166 5.851059 6.589169 7.045426 3.362611 1.095704 7.675716 7.874194 4.680312 5.052353 3.829664 3.022926 2.403233 6.734603 7.496804 4.209499 3.769228 3.598588 0.000000 6.332888 2.115177 4.565243 4.936122 3.360419 6.301260 5.841957 6.740682 7.324070 8.055439 2.665521 1.095744 8.557139 8.877278 4.838029 5.176141 4.418870 3.690041 3.623918 7.326619 8.565541 3.600018 3.176447 2.366262 1.756240 0.000000 5.283072 2.134634 4.125755 4.999831 2.704242 6.194879 5.111313 6.258625 7.406159 7.485924 2.690459 1.096173 8.480487 8.514978 4.395897 5.451091 4.716139 2.504882 3.023581 7.664582 7.788695 3.745618 2.612668 2.915071 1.777504 1.777694 0.000000 6.144740 7.624996 5.767713 4.726453 6.863115 3.381051 5.266472 3.830740 2.155031 3.410376 8.286197 8.763576 1.086706 2.159139 6.318191 5.011199 5.006516 7.621359 6.585465 2.485291 4.309448 7.710737 8.854954 9.080579 8.540579 9.408110 9.441119 0.000000 5.117476 7.981679 5.779144 5.351979 6.853817 3.867447 4.690621 3.364151 3.416176 2.152504 8.625569 9.067188 2.159331 1.086522 6.305636 5.887755 5.849833 7.300132 6.568767 4.310352 2.490428 8.156615 8.913118 9.595501 8.853379 9.917191 9.495489 2.477765 0.000000 1.6051088 0.3821396 0.3352979 -9.91493 -9.91011 -9.90942 -9.90730 -9.90633 -9.90605 -9.90441 -9.90154 -9.89831 -0.96569 -0.85184 -0.81100 -0.75327 -0.69612 -0.68602 -0.64231 -0.62788 -0.61122 -0.56523 -0.53820 -0.51975 -0.49938 -0.45038 -0.43536 -0.43112 -0.42797 -0.41342 -0.40044 -0.39194 -0.38629 -0.36972 -0.36029 -0.35612 -0.35190 -0.34463 -0.32717 -0.32346 -0.32219 -0.31885 -0.30549 -0.29659 -0.29349 -0.23752 -0.22902 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1.14096 -0.97500 -0.73641 0.18189 -0.67586 -0.79735 2.01866 1.35506 1.68874 0.34083 1.39338 -0.89429 -0.78888 0.25559 0.37542 0.04614 0.10010 -0.26640 -0.64623 0.32102 0.13623 -0.88566 -0.22441 0.40605 0.14628 0.28607 -0.19691 0.34567 0.21143 -0.23793 -0.23552 -1.30376 -1.53470 -0.92413 1.09143 1.36376 0.58136 -0.38461 -2.77725 -0.67071 0.99321 1.04857 -0.39693 2.63295 0.37971 -0.21412 0.11233 -0.05148 0.04637 -0.05547 -0.00215 -0.10769 -0.00022 -0.05929 0.03892 -0.00353 0.08055 0.04614 0.01976 -0.00874 0.01969 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85922 0.97315 0.83767 1.33379 1.09060 0.98073 0.42040 0.19307 0.34260 1.15937 0.83088 0.83453 0.73066 0.95008 1.17222 0.90199 0.10238 0.34449 0.01607 1.17422 0.81395 0.72340 0.58447 0.89252 0.86274 0.91296 0.05566 0.01274 0.16691 1.17419 0.81413 0.72284 0.64615 0.87018 0.89838 0.93912 0.09493 0.14026 0.27059 1.17429 0.81413 0.73410 0.62371 0.84884 0.88807 0.91821 0.08395 0.18527 0.17915 1.17436 0.81370 0.76160 0.37916 0.92535 0.93943 0.74204 -0.07807 -0.15298 0.18666 1.17454 0.81358 0.79146 0.32744 0.93619 0.88528 0.68842 0.18023 0.10398 0.16867 1.17426 0.81369 0.75708 0.40334 0.93149 0.93244 0.79887 -0.01169 -0.17539 0.22502 1.17432 0.81399 0.75088 0.53522 0.92217 0.95028 0.77413 0.02997 0.21671 0.23407 1.17435 0.81397 0.75631 0.52675 0.92366 0.96561 0.74416 0.06389 0.20653 0.20965 1.17424 0.81430 0.73455 0.68732 0.93151 0.94348 0.82790 0.21099 0.22824 0.10625 1.17425 0.81428 0.73600 0.67469 0.86731 0.94526 0.88590 0.15687 0.21547 0.16581 1.17442 0.81410 0.76007 0.51017 0.93492 0.93141 0.74362 0.09066 0.03400 0.23197 1.17438 0.81413 0.75541 0.51567 0.94147 0.91752 0.76461 0.14042 -0.03377 0.24201 0.51693 0.20491 0.51554 0.25127 0.51185 0.21574 0.51819 0.25236 0.51919 0.24713 0.52072 0.22764 0.51682 0.20213 0.51980 0.24334 0.51717 0.27662 0.51636 0.25833 0.51719 0.25285 0.51692 0.25464 0.51784 0.28604 0.52000 0.24577 0.51989 0.24176 0.2046 2.8236 -0.2133 2.8390 -68.9482 -90.4501 -82.4820 -1.3493 -1.5715 -1.1430 11.6786 -9.8234 -1.8552 -1.3493 -1.5715 -1.1430 -46.3925 25.2423 -2.1025 -29.9108 -2.9694 7.2225 2.1616 -2.7112 -0.0519 -0.3478 -3192.5941 -775.1067 -282.8963 10.7770 -33.0510 -19.2025 -2.0158 8.5841 5.2047 -671.1816 -654.7662 -170.9081 -2.2638 -5.4238 8.6711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479496 0.000000 2.498001 2.528820 0.000000 3.699542 3.091662 1.556074 0.000000 3.066391 1.479188 1.553822 2.604310 0.000000 3.595076 4.409675 2.444887 1.523364 3.577826 0.000000 1.262321 3.868763 1.548510 2.477115 2.532933 2.376942 0.000000 2.462129 4.749743 2.452191 2.430181 3.553749 1.418489 1.485854 0.000000 4.860359 5.575480 3.832737 2.649717 4.880675 1.411075 3.708153 2.445422 0.000000 3.124176 6.102435 3.836679 3.776725 4.836225 2.476644 2.609786 1.414408 2.863088 0.000000 4.959098 1.476723 3.103734 3.822574 2.471451 5.249265 4.496450 5.545083 6.462826 6.929688 0.000000 5.446380 1.478336 3.827908 4.314277 2.453869 5.494374 4.966655 5.802689 6.556705 7.061359 2.448312 0.000000 5.215376 6.754341 4.821533 3.898731 5.868753 2.434104 4.267359 2.795210 1.415754 2.454702 7.675256 7.683821 0.000000 4.513694 6.982477 4.829563 4.341912 5.856463 2.833048 3.849542 2.425024 2.471767 1.410295 7.880368 7.908039 1.421879 0.000000 2.810089 2.808607 1.106895 2.214141 2.176214 3.200490 2.158792 3.182832 4.540650 4.506777 2.813657 4.231093 5.536956 5.529259 0.000000 4.398265 3.545482 2.219151 1.106221 3.365321 2.179730 3.230789 3.176005 3.006492 4.450005 3.919167 4.870938 4.309268 4.896055 2.370927 0.000000 4.425042 2.722691 2.200831 1.105577 2.597188 2.198988 3.256306 3.206492 3.019085 4.483926 3.711862 3.702264 4.330397 4.926257 2.947399 1.767341 0.000000 2.756798 2.170904 2.176550 3.543252 1.118380 4.363211 2.715645 4.012005 5.723308 5.167721 2.735999 2.873677 6.576279 6.349572 2.492952 4.250611 3.689714 0.000000 3.312816 2.097861 2.175154 2.826611 1.107780 3.483717 2.743937 3.454604 4.644057 4.594730 3.397584 2.550841 5.531488 5.516959 3.082405 3.793901 2.584307 1.790422 0.000000 5.775160 5.763697 4.372401 2.943199 5.333879 2.186100 4.562827 3.446265 1.096065 3.959088 6.625360 6.698051 2.184044 3.462930 5.019301 3.055921 3.053966 6.289006 5.117274 0.000000 2.936751 6.604809 4.343158 4.606151 5.225588 3.461577 2.888455 2.178092 3.958052 1.095233 7.374224 7.516190 3.459297 2.194727 4.928117 5.299928 5.336845 5.333261 5.005933 5.054103 0.000000 4.719767 2.130088 2.769904 3.413257 2.739268 4.837273 4.179072 5.168527 6.039411 6.556808 1.103766 3.403930 7.253706 7.478922 2.171688 3.268798 3.562412 3.066493 3.764959 6.203936 7.033806 0.000000 4.921723 2.175013 3.580769 4.613470 2.799377 5.929324 4.743775 5.985147 7.229882 7.306552 1.119466 2.812844 8.350134 8.388627 3.196520 4.792352 4.611810 2.595921 3.749111 7.508933 7.598784 1.798199 0.000000 6.049302 2.117901 4.063728 4.513924 3.416223 6.006000 5.522294 6.468119 7.108807 7.870537 1.104494 2.649378 8.396844 8.732933 3.786351 4.474757 4.227276 3.761804 4.205867 7.120786 8.380987 1.782238 1.800725 0.000000 5.527467 2.123120 4.017812 4.298238 2.676955 5.269211 4.979138 5.605720 6.200621 6.761826 3.400962 1.104674 7.252138 7.502209 4.666550 5.012378 3.543568 3.233619 2.295048 6.335876 7.249497 4.230776 3.827422 3.647299 0.000000 6.446495 2.122188 4.620133 4.907424 3.404740 6.194404 5.896188 6.670084 7.164700 7.968390 2.674816 1.104932 8.378005 8.736065 4.905125 5.288600 4.193765 3.872955 3.568876 7.155306 8.492013 3.652712 3.149612 2.396550 1.788077 0.000000 5.496863 2.180497 4.311207 5.091746 2.808799 6.198607 5.270071 6.283570 7.350678 7.482087 2.796337 1.119293 8.391068 8.453777 4.629068 5.691227 4.621367 2.784216 2.946821 7.603204 7.790556 3.829975 2.701342 3.082022 1.798867 1.798271 0.000000 6.304219 7.681537 5.857406 4.812657 6.878034 3.428001 5.362598 3.891450 2.176476 3.441531 8.620139 8.563800 1.096276 2.179113 6.558795 5.121201 5.138524 7.628493 6.497663 2.508891 4.361174 8.192948 9.346885 9.280439 8.076876 9.200072 9.320834 0.000000 5.265180 8.029672 5.866634 5.436715 6.857291 3.928330 4.772422 3.425679 3.456538 2.178635 8.936833 8.913114 2.181552 1.095459 6.544766 5.974474 6.006319 7.280712 6.473951 4.356854 2.539839 8.538704 9.404530 9.807803 8.466889 9.765628 9.417625 2.498755 0.000000 1.4681057 0.3730989 0.3276248 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= 167 167 167 167 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6078 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.174343952682 -595.264096733517 -0.089752780835 -595.357175734828 -0.093079001310 -594.769611565708 0.587564169120 -595.362980475095 -0.593368909387 -595.427932857680 -0.064952382586 -595.428339115726 -0.000406258046 -595.428427411571 -0.000088295844 -595.428432285220 -0.000004873649 -595.428366076617 0.000066208603 -595.428366102691 -0.000000026074 -595.428366333393 -0.000000230702 -595.428366459405 -0.000000126012 -595.428366466638 -0.000000007234 -595.428366467298 -0.000000000659 -595.428366467304 -0.000000000006 -595.428366467304 0.000000000000 -595.428366467 17 5.934324983354e+02 -3.123108486430e+03 1.065658523690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.04945656e-02 1.11089202e+00 -8.39076029e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015551095 -0.069035720 0.003687078 0.004389953 0.009160789 -0.000624353 -0.005621391 0.007697375 0.003684537 0.001914716 -0.003088460 -0.005396995 -0.002173211 -0.001641380 0.000111011 -0.001323338 0.013622862 -0.001777464 -0.008189811 0.031281263 -0.001505696 0.010399657 0.002171697 -0.002050892 -0.006394554 0.012846073 0.000267382 -0.014079917 -0.008421046 0.002860397 0.005166028 0.013210991 -0.005071152 0.000009102 0.009324418 0.005198749 -0.006906359 0.005321185 0.000921076 -0.011965780 -0.003295710 0.002082848 0.006884741 -0.001029054 -0.004272196 0.002310740 0.007630562 -0.002462900 0.007498880 0.003161834 0.001339734 0.003029806 -0.013685848 -0.002114302 -0.001559468 0.003169020 0.005526941 0.000932795 0.007693273 -0.000600979 0.001497449 -0.007570829 0.000205707 -0.006273685 -0.000649981 -0.003126456 0.003330138 -0.013494878 -0.004335130 0.005051103 0.002922847 0.002168812 -0.003698581 -0.000564892 0.005368650 0.004033498 0.003714144 -0.002591502 0.007532520 -0.012564609 0.001006866 -0.005239371 0.003731269 0.000565410 -0.006106755 -0.001617198 0.000934817 0.069035720 0.010137218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.442953436423 -595.442981959621 -0.000028523198 -595.442981587683 0.000000371938 -595.442982076297 -0.000000488614 -595.442982115824 -0.000000039527 -595.442982120626 -0.000000004801 -595.442982120753 -0.000000000128 -595.442982120794 -0.000000000040 -595.442982120797 -0.000000000003 -595.442982121 9 5.923836234041e+02 -3.090532081084e+03 1.050038021208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 402653184 MDV= 296905457 LenX= 296905457 LenY= 296876116 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748125 -13.993204 -9.979882 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0.498642 0.505118 0.512483 0.529444 0.559272 0.573606 0.585775 0.600145 0.617478 0.623233 0.667933 0.681513 0.698197 0.738210 0.754472 0.775235 0.803620 0.826870 0.844959 0.872710 0.896720 0.907642 0.930163 0.934493 0.954807 0.969628 0.980976 1.002512 1.019928 1.035875 1.045013 1.075351 1.105978 1.117388 1.129838 1.135603 1.160784 1.168448 1.186195 1.212480 1.220917 1.266469 1.280446 1.369109 1.444951 1.509965 1.523662 1.711702 22.301543 22.495012 22.525039 22.569347 22.571905 22.591122 22.605041 22.645525 22.681018 22.694013 22.716057 22.783446 31.531231 41.564818 29.116971 22.050008 15.954948 15.953679 15.958368 15.956306 15.954638 15.956161 15.954714 15.951732 15.957812 15.957707 15.956265 15.956239 2.635429 1.743455 1.506012 1.472818 1.635479 1.559712 1.417132 1.522481 1.582609 1.503584 1.440039 1.479708 1.273125 1.080108 1.427068 1.235847 1.144812 1.241741 1.397201 1.216290 1.178670 1.496060 1.281746 1.312775 1.137132 1.428797 1.150572 1.594889 1.302847 1.390242 1.441746 1.395827 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57.407208 57.393771 57.404287 57.407289 57.398148 57.409653 57.400069 57.394598 57.393315 57.383304 57.385034 80.072114 105.842668 5.923836234041D+02 PT1944.100S 2017-04-14T04:24:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.163665 -0.042694 -0.199568 -0.570792 -0.449723 0.308743 -0.069803 0.150880 -0.401739 -0.384885 -0.658780 -0.635858 -0.225332 -0.231838 0.278152 0.233189 0.272408 0.229445 0.233682 0.251642 0.281049 0.236859 0.206208 0.225312 0.229964 0.228441 0.196129 0.234232 0.238341 0.00000 -9.92173 -9.91750 -9.91621 -9.91571 -9.91356 -9.91244 -9.91183 -9.91080 -9.90397 -0.94116 -0.83878 -0.79960 -0.74466 -0.69065 -0.67999 -0.63858 -0.62489 -0.60620 -0.56102 -0.53590 -0.51507 -0.49591 -0.44145 -0.43410 -0.42613 -0.42341 -0.40859 -0.40026 -0.38667 -0.38456 -0.36890 -0.35466 -0.34942 -0.34313 -0.34104 -0.32711 -0.32508 -0.32218 -0.31938 -0.30479 -0.29962 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31.53123 41.56482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74813 -13.99320 -9.97988 -9.92579 -9.92338 -9.92173 -9.91750 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13253 0.85914 0.97739 0.85717 1.31276 1.06288 0.99106 0.42481 0.21443 0.35998 1.15938 0.83094 0.83086 0.73017 0.95220 1.16406 0.89539 0.13050 0.35915 0.03196 1.17430 0.81398 0.72251 0.60703 0.87572 0.85166 0.90378 0.07206 0.01141 0.16774 1.17423 0.81416 0.72085 0.67144 0.86230 0.89318 0.92985 0.11517 0.15162 0.24362 1.17436 0.81417 0.73220 0.63779 0.82828 0.88145 0.91007 0.07659 0.18671 0.16138 1.17444 0.81377 0.75991 0.43001 0.90408 0.92357 0.74001 -0.05771 -0.16456 0.17948 1.17465 0.81368 0.78901 0.37547 0.90788 0.86820 0.67951 0.17191 0.08747 0.17730 1.17435 0.81379 0.75315 0.45734 0.90809 0.91461 0.79438 -0.00796 -0.20734 0.22262 1.17437 0.81405 0.75034 0.55196 0.90246 0.94129 0.77622 0.04434 0.20435 0.23205 1.17441 0.81401 0.75634 0.54884 0.90229 0.95742 0.74351 0.07136 0.19735 0.20913 1.17429 0.81435 0.73340 0.69127 0.90348 0.93466 0.83871 0.18764 0.21924 0.12326 1.17430 0.81433 0.73455 0.68392 0.88951 0.93640 0.84561 0.18088 0.22008 0.13575 1.17446 0.81414 0.76007 0.52410 0.91799 0.92416 0.74656 0.09227 0.03006 0.22982 1.17442 0.81416 0.75506 0.52838 0.92683 0.90853 0.76861 0.14135 -0.02840 0.24045 0.51254 0.22951 0.51050 0.25675 0.50645 0.22877 0.50958 0.26327 0.51525 0.26448 0.51515 0.23924 0.51198 0.21461 0.51558 0.25591 0.50828 0.29497 0.51309 0.26583 0.51374 0.26062 0.51318 0.26506 0.50897 0.29729 0.51556 0.25561 0.51528 0.25077 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.192153 -0.084622 -0.200196 -0.576430 -0.402987 0.296992 -0.045076 0.176984 -0.391430 -0.374658 -0.620278 -0.615353 -0.213601 -0.229381 0.257948 0.232750 0.264782 0.227146 0.220275 0.245606 0.273409 0.228514 0.196752 0.221075 0.225641 0.221765 0.193743 0.228832 0.233950 0.00000 8.06112045e-02 1.24145536e+00 1.40294740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2049 3.1555 0.3566 3.1822 -68.6519 -90.6580 -83.0287 -1.0672 -2.2438 -1.9206 12.1276 -9.8785 -2.2491 -1.0672 -2.2438 -1.9206 -45.4619 31.5560 1.9082 -27.6845 -0.1804 15.2977 1.5479 -1.1399 7.9777 -0.0969 -3253.9416 -814.9931 -332.3302 20.3815 -15.9341 -12.0239 -41.7529 53.5689 -25.8117 -677.9590 -668.4904 -187.5003 -3.8801 9.5431 9.7855 0 -595.4429821 7.017E-9 9.104E-6 9.0165903,-7.3444072,-1.6721832,-0.7934032,-1.668245,-1.427948 C01 [X(C12H15N1O1)] 0.0806112 1.2414554 0.1402947 @ 0.000002661 0.000002536 -0.000002304 -0.000001660 -0.000022132 0.000011252 -0.000027317 -0.000012344 -0.000027721 -0.000005376 0.000020975 -0.000011490 0.000041342 0.000014930 0.000003932 -0.000005803 -0.000005079 0.000004674 0.000023381 -0.000003827 -0.000005488 -0.000009908 0.000002772 0.000010143 0.000000578 -0.000002450 -0.000000351 0.000012485 -0.000008504 -0.000003749 -0.000009511 0.000009139 -0.000001504 -0.000010154 0.000004730 -0.000009113 -0.000004387 -0.000006045 0.000003690 -0.000002928 -0.000002857 0.000002349 -0.000000602 0.000000466 0.000004055 -0.000003147 0.000002889 0.000012597 -0.000004237 -0.000002314 0.000003991 0.000006547 0.000001237 -0.000000808 0.000002621 -0.000000915 -0.000001124 -0.000005280 -0.000002908 0.000004182 0.000002772 -0.000004846 -0.000000829 0.000000088 0.000007649 -0.000003755 0.000000957 0.000007091 -0.000004386 -0.000003981 0.000004298 0.000002121 0.000000396 0.000002732 0.000003601 -0.000000891 0.000002103 -0.000000268 0.000001271 0.000005352 0.000000586 -0.000002247 -0.000006469 0.000004219 0.000002328 -0.000008209 0.000001499 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000005400 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31233.inp" -scrdir="/scratch/" chk=000005400-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 000005400 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000051 0.118518 0.032082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.224172e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.6674432402 170 396 170 51 51 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.479497 0.000000 2.498001 2.528821 0.000000 3.699542 3.091663 1.556074 0.000000 3.066392 1.479188 1.553822 2.604310 0.000000 3.595077 4.409675 2.444887 1.523363 3.577827 0.000000 1.262321 3.868764 1.548510 2.477114 2.532934 2.376941 0.000000 2.462130 4.749743 2.452190 2.430180 3.553750 1.418489 1.485854 0.000000 4.860359 5.575480 3.832736 2.649717 4.880675 1.411074 3.708152 2.445421 0.000000 3.124176 6.102435 3.836679 3.776725 4.836226 2.476644 2.609785 1.414408 2.863088 0.000000 4.959098 1.476723 3.103735 3.822575 2.471451 5.249266 4.496450 5.545083 6.462826 6.929688 0.000000 5.446381 1.478336 3.827908 4.314278 2.453869 5.494374 4.966656 5.802689 6.556705 7.061360 2.448311 0.000000 5.215376 6.754341 4.821533 3.898731 5.868754 2.434104 4.267359 2.795209 1.415754 2.454702 7.675256 7.683821 0.000000 4.513694 6.982477 4.829562 4.341912 5.856464 2.833048 3.849542 2.425024 2.471766 1.410295 7.880368 7.908040 1.421879 0.000000 2.810089 2.808607 1.106895 2.214142 2.176214 3.200491 2.158793 3.182832 4.540650 4.506777 2.813657 4.231093 5.536957 5.529260 0.000000 4.398265 3.545482 2.219151 1.106221 3.365322 2.179729 3.230788 3.176005 3.006492 4.450005 3.919167 4.870938 4.309268 4.896054 2.370927 0.000000 4.425042 2.722691 2.200831 1.105577 2.597189 2.198987 3.256306 3.206492 3.019085 4.483926 3.711862 3.702265 4.330398 4.926257 2.947399 1.767341 0.000000 2.756798 2.170904 2.176550 3.543252 1.118379 4.363211 2.715645 4.012005 5.723308 5.167721 2.735999 2.873677 6.576279 6.349572 2.492952 4.250611 3.689714 0.000000 3.312816 2.097861 2.175154 2.826611 1.107780 3.483717 2.743937 3.454604 4.644056 4.594730 3.397584 2.550841 5.531488 5.516959 3.082404 3.793901 2.584307 1.790422 0.000000 5.775160 5.763697 4.372401 2.943198 5.333879 2.186099 4.562826 3.446264 1.096065 3.959088 6.625360 6.698051 2.184045 3.462930 5.019301 3.055921 3.053966 6.289006 5.117274 0.000000 2.936751 6.604809 4.343157 4.606150 5.225588 3.461577 2.888455 2.178092 3.958051 1.095233 7.374224 7.516191 3.459297 2.194727 4.928117 5.299928 5.336845 5.333261 5.005933 5.054103 0.000000 4.719768 2.130089 2.769904 3.413258 2.739268 4.837273 4.179072 5.168526 6.039411 6.556808 1.103767 3.403930 7.253707 7.478921 2.171687 3.268798 3.562412 3.066494 3.764959 6.203936 7.033806 0.000000 4.921723 2.175014 3.580769 4.613470 2.799377 5.929324 4.743775 5.985147 7.229882 7.306552 1.119465 2.812844 8.350134 8.388627 3.196519 4.792352 4.611811 2.595922 3.749111 7.508933 7.598784 1.798199 0.000000 6.049302 2.117901 4.063729 4.513924 3.416223 6.006000 5.522294 6.468119 7.108807 7.870536 1.104494 2.649377 8.396844 8.732932 3.786350 4.474757 4.227276 3.761804 4.205867 7.120786 8.380987 1.782239 1.800725 0.000000 5.527468 2.123120 4.017813 4.298239 2.676955 5.269211 4.979138 5.605721 6.200621 6.761826 3.400963 1.104675 7.252138 7.502209 4.666550 5.012379 3.543569 3.233619 2.295048 6.335876 7.249497 4.230777 3.827422 3.647299 0.000000 6.446496 2.122188 4.620133 4.907424 3.404739 6.194404 5.896188 6.670084 7.164700 7.968390 2.674816 1.104931 8.378005 8.736065 4.905125 5.288600 4.193765 3.872956 3.568876 7.155306 8.492013 3.652713 3.149612 2.396550 1.788077 0.000000 5.496864 2.180497 4.311207 5.091746 2.808799 6.198607 5.270071 6.283571 7.350678 7.482088 2.796336 1.119293 8.391068 8.453778 4.629068 5.691227 4.621368 2.784216 2.946821 7.603204 7.790556 3.829976 2.701342 3.082022 1.798867 1.798272 0.000000 6.304219 7.681537 5.857406 4.812656 6.878034 3.428000 5.362597 3.891449 2.176476 3.441531 8.620139 8.563800 1.096276 2.179113 6.558795 5.121201 5.138523 7.628492 6.497662 2.508891 4.361174 8.192948 9.346884 9.280439 8.076876 9.200072 9.320834 0.000000 5.265180 8.029672 5.866634 5.436715 6.857292 3.928330 4.772422 3.425679 3.456538 2.178635 8.936834 8.913115 2.181551 1.095459 6.544767 5.974473 6.006319 7.280712 6.473951 4.356854 2.539839 8.538704 9.404530 9.807803 8.466890 9.765629 9.417625 2.498755 0.000000 C12H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,6,3,8,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.1/rA:29O1NCCCC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s1s3;s6s7;s6;s8;s2;s2;s9;s10s13;s3;s4;s4;s5;s5;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4681057 0.3730989 0.3276248 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= 6555 NPrTT= 33235 LenC2= 6078 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.84D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -595.204374303224 -595.285079860871 -0.080705557647 -595.345926880591 -0.060847019721 -594.893490569446 0.452436311146 -595.403428719766 -0.509938150320 -595.442670068294 -0.039241348529 -595.442936779856 -0.000266711561 -595.442972058000 -0.000035278145 -595.442987524490 -0.000015466490 -595.443003358383 -0.000015833893 -595.443003154711 0.000000203672 -595.443003582964 -0.000000428253 -595.443003658090 -0.000000075126 -595.443003679740 -0.000000021651 -595.443003679972 -0.000000000232 -595.443003680048 -0.000000000075 -595.443003680041 0.000000000006 -595.443003680 17 5.923834959044e+02 -3.090531815167e+03 1.050037872342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 402653184 MDV= 296905173 LenX= 296905173 LenY= 296875832 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148964. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.74D-15 1.11D-09 XBig12= 3.25D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.74D-15 1.11D-09 XBig12= 9.01D+01 1.90D+00. 87 vectors produced by pass 2 Test12= 6.74D-15 1.11D-09 XBig12= 3.02D-01 6.21D-02. 87 vectors produced by pass 3 Test12= 6.74D-15 1.11D-09 XBig12= 9.39D-05 8.97D-04. 52 vectors produced by pass 4 Test12= 6.74D-15 1.11D-09 XBig12= 1.43D-08 1.21D-05. 4 vectors produced by pass 5 Test12= 6.74D-15 1.11D-09 XBig12= 1.02D-12 1.18D-07. 2 vectors produced by pass 6 Test12= 6.74D-15 1.11D-09 XBig12= 8.15D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.414 -6.616 139.308 10.744 4.882 87.422 299.453 -22.165 308.198 28.937 15.995 142.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1309.100S 2017-04-14T04:30:01.000+02:00 -18.74813 -13.99320 -9.97989 -9.92579 -9.92339 -9.92173 -9.91749 -9.91621 -9.91571 -9.91356 -9.91245 -9.91183 -9.91080 -9.90397 -0.94116 -0.83878 -0.79960 -0.74466 -0.69065 -0.67999 -0.63858 -0.62489 -0.60620 -0.56102 -0.53590 -0.51507 -0.49591 -0.44146 -0.43410 -0.42613 -0.42341 -0.40859 -0.40026 -0.38667 -0.38456 -0.36890 -0.35466 -0.34942 -0.34313 -0.34104 -0.32711 -0.32508 -0.32218 -0.31938 -0.30480 -0.29962 -0.28761 -0.23621 -0.22869 -0.19605 -0.16372 -0.09060 -0.04608 -0.00222 0.07071 0.08525 0.09447 0.09851 0.10230 0.10772 0.11057 0.11946 0.12629 0.13142 0.14055 0.14671 0.14773 0.15993 0.16930 0.17879 0.18358 0.18690 0.19656 0.19877 0.21186 0.21507 0.22468 0.23219 0.23980 0.25394 0.26444 0.26506 0.27014 0.27952 0.29061 0.30048 0.30700 0.31401 0.32251 0.32514 0.33498 0.34003 0.35594 0.36123 0.36336 0.37120 0.37441 0.38992 0.39044 0.39422 0.40571 0.42166 0.42723 0.42983 0.43841 0.45038 0.46260 0.48305 0.49864 0.50512 0.51249 0.52944 0.55927 0.57358 0.58580 0.60014 0.61746 0.62323 0.66794 0.68150 0.69817 0.73821 0.75449 0.77522 0.80362 0.82686 0.84494 0.87272 0.89671 0.90764 0.93016 0.93449 0.95480 0.96963 0.98098 1.00249 1.01995 1.03586 1.04501 1.07536 1.10597 1.11740 1.12984 1.13560 1.16079 1.16846 1.18618 1.21247 1.22092 1.26647 1.28047 1.36911 1.44495 1.50995 1.52366 1.71171 22.30154 22.49501 22.52503 22.56934 22.57190 22.59112 22.60504 22.64552 22.68102 22.69401 22.71606 22.78344 31.53123 41.56481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.192124 -0.084631 -0.200053 -0.576400 -0.403298 0.297013 -0.045201 0.177144 -0.391455 -0.374652 -0.620111 -0.615370 -0.213624 -0.229414 0.257933 0.232745 0.264778 0.227222 0.220334 0.245578 0.273406 0.228490 0.196726 0.221028 0.225651 0.221762 0.193742 0.228827 0.233956 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 C C C C C C C C C C C C -0.192124 -0.084631 0.057880 -0.078878 0.044258 0.297013 -0.045201 0.177144 -0.145877 -0.101246 0.026132 0.025786 0.015203 0.004541 0.00000 -7.87502972e-02 -1.24958377e+00 -5.42037999e-03 1.88414414e+02 -6.61560753e+00 1.39308121e+02 1.07438178e+01 4.88153725e+00 8.74221637e+01 -14.1180 -3.8034 -0.0005 -0.0001 0.0006 5.1594 20.0751 35.9813 77.9994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0429 35.6547 77.9941 119.3716 132.7472 201.0395 205.3625 227.2681 233.7162 261.6889 290.5290 369.0983 392.3129 431.7163 442.9514 470.9875 492.3289 542.8982 598.5480 628.6007 673.7911 722.8831 746.3706 781.6764 817.1067 847.9621 868.6190 883.9921 914.1031 965.9980 1000.5830 1012.2525 1023.4745 1032.3820 1035.7756 1055.8393 1082.7937 1088.4055 1091.9342 1123.6494 1144.9110 1166.0840 1175.1993 1190.6862 1206.6849 1227.7281 1262.1018 1265.4362 1276.7345 1296.6326 1310.9789 1359.7315 1397.7713 1418.4971 1440.7690 1447.9408 1453.6913 1460.1975 1464.2302 1469.9856 1475.5644 1478.8247 1486.8919 1593.7712 1607.7014 1626.0739 2857.4469 2866.6278 2882.3156 2994.8526 3002.7091 3018.4552 3019.2321 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