Gaussian 09 GINC-KIMIK2102 CBGUSER 000030162 EM64L-G09RevD.01 1-May-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:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23089.inp" -scrdir="/scratch/" chk=000030162.chk nprocshared=8 mem=21GB #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 000030162 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 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 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 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 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 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 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 3 7 5 8 20 4 5 15 6 16 17 18 19 7 9 10 11 12 21 13 22 14 23 24 25 26 27 28 29 14 30 31 1.4523 1.3713 1.434 1.4649 1.0191 1.5366 1.5198 1.1 1.4799 1.0936 1.0954 1.0977 1.0959 1.3865 1.3828 1.3812 1.5261 1.5254 1.0973 1.3973 1.0846 1.396 1.0842 1.0959 1.0943 1.0964 1.0958 1.0954 1.096 1.4049 1.0867 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 3 5 5 8 1 1 1 4 4 5 3 3 3 6 6 16 2 2 2 3 3 18 4 4 7 1 1 6 2 2 2 11 11 12 6 6 13 7 7 14 8 8 8 24 24 25 8 8 8 27 27 28 9 9 14 10 10 13 1 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 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 7 8 20 20 4 5 15 5 15 15 6 16 17 16 17 17 3 18 19 18 19 19 7 9 9 6 10 10 11 12 21 12 21 21 13 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 103.9598 111.8179 110.7406 109.4964 108.7932 108.9219 106.6309 112.5639 109.9142 109.8296 99.141 111.7865 112.7397 113.2336 109.5535 110.0276 111.2963 110.8517 112.8831 108.4359 107.0821 106.0253 109.4876 129.5611 120.8782 113.4702 124.5568 121.9647 110.286 109.4355 109.6047 111.0537 109.059 107.3452 118.1611 121.2458 120.5918 117.7623 121.4639 120.7735 111.8672 112.4457 110.2379 108.6044 107.1978 106.1975 110.9813 110.727 111.5593 107.5883 107.9909 107.8346 120.6508 119.7571 119.5903 120.5782 119.8128 119.6087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 7 7 7 3 3 8 8 8 20 20 20 5 5 5 20 20 20 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 6 6 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 6 6 22 22 7 7 23 23 9 9 30 30 1 1 1 1 1 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 3 3 3 7 7 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 5 15 6 10 3 18 19 3 18 19 11 12 21 11 12 21 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 7 9 7 9 7 9 1 10 1 10 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 13 31 13 31 10 31 10 31 21.7783 144.8119 -96.721 -12.4668 168.5703 -179.478 -58.7016 60.0759 58.1097 178.886 -62.3364 -61.8063 175.7434 58.274 61.3142 -61.1361 -178.6055 -22.0607 -141.7044 93.7249 -142.8801 97.4762 -27.0946 94.3518 -25.2919 -149.8626 179.0976 56.9129 -57.0951 -60.1567 177.6586 63.6505 62.6588 -59.5259 -173.534 14.4395 -168.7051 133.006 -50.1387 -103.7655 73.0898 -2.0001 176.9931 -179.1756 -0.1824 -176.9956 2.5881 -0.4501 179.1337 179.5136 -0.686 0.635 -179.5646 -50.2299 72.2997 -169.4077 71.2642 -166.2062 -47.9135 -170.6386 -48.109 70.1837 -58.3155 -177.7312 62.1622 179.6938 60.278 -59.8285 60.5635 -58.8522 -178.9588 0.6162 -179.8746 -178.9704 0.5388 -0.4582 179.7371 179.74 -0.0646 -0.1632 179.6418 -179.6733 0.1317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6396 LenP2D= 21375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.89D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00287 0.00355 0.00434 0.00518 0.00845 0.01661 0.01803 0.02065 0.02094 0.02100 0.02216 0.02231 0.02245 0.02265 0.02415 0.03908 0.03976 0.04355 0.04581 0.04728 0.05042 0.05566 0.05599 0.05609 0.05662 0.05837 0.05976 0.06152 0.08060 0.08226 0.09076 0.09118 0.12241 0.12640 0.15457 0.15958 0.15964 0.16000 0.16000 0.16006 0.16021 0.16030 0.16068 0.16105 0.16230 0.17336 0.18618 0.20759 0.22006 0.22167 0.22663 0.24044 0.24826 0.25938 0.27939 0.29807 0.30190 0.30598 0.31574 0.33702 0.33958 0.34009 0.34077 0.34125 0.34145 0.34179 0.34187 0.34221 0.34328 0.34377 0.34817 0.34914 0.35209 0.35240 0.35474 0.35641 0.38410 0.40683 0.41687 0.42931 0.44634 0.45490 0.46167 0.47844 0.49470 0.49670 RFO step: Lambda=-2.47154394D-08. 1 2 3 0.00161165 0.00000124 0.00000000 0.00000063 0.00000015 0.00000015 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 R31 R32 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 A55 A56 A57 A58 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 D77 D78 D79 D80 D81 D82 D83 2.86367 2.65514 2.79246 2.81126 1.94718 2.95153 2.89751 2.08866 2.87905 2.08502 2.09673 2.08982 2.10883 2.67492 2.65512 2.65616 2.93713 2.91386 2.09632 2.68414 2.07139 2.67913 2.06677 2.09313 2.08885 2.09034 2.08535 2.08769 2.09429 2.67594 2.06958 2.07096 1.86714 2.03756 1.95658 1.93646 1.85031 1.87612 1.85934 2.01994 1.93754 1.91180 1.79692 1.94291 1.93811 1.97610 1.93020 1.88008 1.91513 1.88849 2.00288 1.89136 1.89494 1.86781 1.89625 2.29734 2.08874 1.97323 2.17091 2.13903 1.99162 1.89622 1.85443 1.94050 1.88662 1.89013 2.07715 2.10716 2.09888 2.04595 2.11155 2.12568 1.93013 1.94359 1.93585 1.88757 1.88345 1.88111 1.92630 1.93655 1.93304 1.90003 1.88810 1.87833 2.10000 2.09197 2.09121 2.11549 2.07947 2.08822 0.25006 2.42020 -1.81496 -0.13934 3.00889 -2.78751 -0.72708 1.35685 1.23452 -2.98823 -0.90431 -1.07529 3.03202 1.00176 1.19538 -0.98049 -3.01075 -0.25999 -2.38246 1.80602 -2.33774 1.82297 -0.27173 1.75242 -0.37006 -2.46476 3.02655 0.96790 -1.05502 -1.19311 3.03142 1.00851 1.01299 -1.04566 -3.06857 0.18507 -3.00234 2.28489 -0.90252 -1.88647 1.20930 -0.03489 3.10020 -3.13707 -0.00198 -3.09472 0.04590 -0.00309 3.13753 3.13767 -0.00688 0.00333 -3.14122 -1.11781 0.98144 3.07638 1.03427 3.13352 -1.05472 3.10666 -1.07728 1.01767 -0.97461 -3.08236 1.11589 3.10282 0.99508 -1.08987 1.03254 -1.07521 3.12303 0.00670 -3.13497 -3.13393 0.00759 0.00037 3.13779 -3.13824 -0.00082 -0.00539 3.14040 3.13628 -0.00112 0.00007 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00008 0.00001 -0.00005 0.00002 -0.00006 0.00001 -0.00004 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 -0.00006 0.00001 0.00002 -0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00001 -0.00009 -0.00007 0.00008 -0.00012 -0.00013 0.00006 0.00016 -0.00007 0.00012 -0.00009 0.00015 -0.00016 0.00009 -0.00009 -0.00001 -0.00003 0.00005 -0.00012 0.00007 0.00003 0.00009 -0.00011 0.00003 0.00006 -0.00002 -0.00003 0.00020 -0.00008 0.00009 -0.00009 -0.00007 -0.00005 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00017 0.00009 -0.00011 0.00002 -0.00005 -0.00014 0.00007 -0.00002 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00125 -0.00120 -0.00141 0.00072 0.00065 -0.00076 -0.00093 -0.00089 -0.00056 -0.00073 -0.00069 0.00029 0.00033 0.00038 0.00008 0.00012 0.00018 0.00128 0.00145 0.00153 0.00134 0.00151 0.00159 0.00126 0.00143 0.00150 -0.00027 -0.00016 -0.00017 -0.00022 -0.00011 -0.00011 -0.00001 0.00010 0.00009 -0.00088 -0.00069 -0.00100 -0.00080 -0.00117 -0.00097 0.00014 0.00021 -0.00002 0.00004 -0.00025 -0.00026 -0.00003 -0.00005 0.00005 0.00007 -0.00002 0.00000 -0.00085 -0.00065 -0.00084 -0.00088 -0.00068 -0.00086 -0.00104 -0.00084 -0.00103 -0.00063 -0.00060 -0.00059 -0.00076 -0.00074 -0.00073 -0.00059 -0.00056 -0.00056 0.00000 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0.00005 0.00001 0.00005 0.00001 2.86397 2.65500 2.79243 2.81122 1.94719 2.95150 2.89755 2.08862 2.87905 2.08504 2.09669 2.08982 2.10881 2.67485 2.65514 2.65621 2.93708 2.91393 2.09631 2.68410 2.07138 2.67909 2.06678 2.09311 2.08886 2.09035 2.08534 2.08770 2.09428 2.67598 2.06957 2.07095 1.86723 2.03759 1.95658 1.93640 1.85037 1.87600 1.85915 2.02001 1.93771 1.91178 1.79707 1.94283 1.93823 1.97589 1.93029 1.88001 1.91519 1.88849 2.00290 1.89129 1.89493 1.86780 1.89633 2.29719 2.08882 1.97332 2.17091 2.13893 1.99177 1.89618 1.85445 1.94042 1.88659 1.89009 2.07714 2.10715 2.09889 2.04600 2.11153 2.12564 1.93026 1.94371 1.93573 1.88757 1.88344 1.88098 1.92640 1.93658 1.93300 1.89999 1.88807 1.87833 2.09997 2.09200 2.09121 2.11548 2.07949 2.08821 0.24860 2.41878 -1.81655 -0.13854 3.00969 -2.78852 -0.72813 1.35579 1.23358 -2.98922 -0.90530 -1.07491 3.03242 1.00221 1.19573 -0.98013 -3.01034 -0.25846 -2.38073 1.80780 -2.33614 1.82477 -0.26988 1.75384 -0.36844 -2.46309 3.02628 0.96764 -1.05522 -1.19334 3.03120 1.00834 1.01303 -1.04561 -3.06847 0.18399 -3.00323 2.28370 -0.90352 -1.88782 1.20815 -0.03467 3.10042 -3.13701 -0.00192 -3.09497 0.04567 -0.00314 3.13750 3.13764 -0.00685 0.00330 -3.14120 -1.11852 0.98090 3.07568 1.03356 3.13298 -1.05543 3.10585 -1.07792 1.01686 -0.97524 -3.08301 1.11525 3.10208 0.99431 -1.09061 1.03190 -1.07587 3.12239 0.00669 -3.13498 -3.13395 0.00756 0.00035 3.13781 -3.13832 -0.00086 -0.00535 3.14040 3.13632 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.006866 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.619441e-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 R31 R32 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 3 7 5 8 20 4 5 15 6 16 17 18 19 7 9 10 11 12 21 13 22 14 23 24 25 26 27 28 29 14 30 31 1.5154 1.405 1.4777 1.4877 1.0304 1.5619 1.5333 1.1053 1.5235 1.1033 1.1095 1.1059 1.1159 1.4155 1.405 1.4056 1.5543 1.5419 1.1093 1.4204 1.0961 1.4177 1.0937 1.1076 1.1054 1.1062 1.1035 1.1048 1.1083 1.416 1.0952 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 3 5 5 8 1 1 1 4 4 5 3 3 3 6 6 16 2 2 2 3 3 18 4 4 7 1 1 6 2 2 2 11 11 12 6 6 13 7 7 14 8 8 8 24 24 25 8 8 8 27 27 28 9 9 14 10 10 13 1 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 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 7 8 20 20 4 5 15 5 15 15 6 16 17 16 17 17 3 18 19 18 19 19 7 9 9 6 10 10 11 12 21 12 21 21 13 22 22 14 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 13 31 31 106.9793 116.7438 112.1037 110.9509 106.0149 107.4938 106.5324 115.7343 111.0129 109.538 102.956 111.3208 111.0458 113.222 110.5921 107.7205 109.7289 108.2023 114.7568 108.3667 108.5718 107.0177 108.647 131.6281 119.6759 113.0576 124.3838 122.5575 114.1115 108.6457 106.2508 111.1824 108.0954 108.2962 119.012 120.7312 120.2568 117.2241 120.983 121.7927 110.5883 111.3593 110.9163 108.1497 107.9136 107.7799 110.3691 110.9564 110.7553 108.864 108.1802 107.6205 120.321 119.8613 119.8177 121.2085 119.1449 119.6462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 7 7 7 3 3 8 8 8 20 20 20 5 5 5 20 20 20 1 1 1 5 5 5 15 15 15 1 1 1 4 4 4 15 15 15 3 3 16 16 17 17 4 4 9 9 4 4 7 7 1 1 6 6 2 2 2 12 12 12 21 21 21 2 2 2 11 11 11 21 21 21 6 6 22 22 7 7 23 23 9 9 30 1 1 1 1 1 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 3 3 3 7 7 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 5 15 6 10 3 18 19 3 18 19 11 12 21 11 12 21 6 16 17 6 16 17 6 16 17 2 18 19 2 18 19 2 18 19 7 9 7 9 7 9 1 10 1 10 13 22 13 22 14 23 14 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 13 31 13 31 10 31 10 14.3271 138.667 -103.9894 -7.9837 172.3967 -159.7124 -41.6583 77.7416 70.7328 -171.2131 -51.8131 -61.6098 173.7218 57.3968 68.4902 -56.1781 -172.5032 -14.8961 -136.5047 103.4775 -133.9428 104.4486 -15.5692 100.406 -21.2026 -141.2204 173.4083 55.4563 -60.4479 -68.3603 173.6877 57.7835 58.0401 -59.9118 -175.8161 10.6038 -172.0214 130.9144 -51.7108 -108.0871 69.2877 -1.9993 177.6283 -179.741 -0.1134 -177.3142 2.6301 -0.1773 179.767 179.7754 -0.394 0.1907 -179.9788 -64.0458 56.2323 176.2639 59.2592 179.5373 -60.4311 177.9984 -61.7235 58.3081 -55.8412 -176.6061 63.9355 177.7784 57.0136 -62.4448 59.16 -61.6049 178.9367 0.3839 -179.6204 -179.5607 0.435 0.0215 179.7823 -179.8076 -0.0468 -0.309 179.9314 179.6953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.694714 0.000000 1.452273 2.439105 0.000000 2.430680 2.971529 1.536641 0.000000 2.418748 1.434009 1.519795 2.542297 0.000000 2.305942 4.341777 2.296487 1.479882 3.594471 0.000000 1.371292 4.588573 2.224948 2.341266 3.484961 1.386521 0.000000 4.819366 1.464877 3.756172 4.327650 2.400769 5.674067 5.828973 0.000000 3.599687 5.559249 3.659853 2.590125 4.933148 1.382773 2.408820 6.887733 0.000000 2.436601 5.940850 3.563542 3.661174 4.761763 2.420331 1.381245 7.136213 2.827449 0.000000 5.122547 2.454573 4.290755 4.641053 2.899324 5.872848 6.028523 1.526082 7.004531 7.258748 0.000000 6.108700 2.441297 4.876872 5.216722 3.733417 6.664376 7.019385 1.525441 7.770418 8.373210 2.515651 0.000000 4.119467 6.724419 4.594470 3.812541 5.909728 2.385045 2.754169 8.034504 1.397340 2.432721 8.099325 9.021907 0.000000 3.672078 6.884733 4.557068 4.226656 5.839502 2.766212 2.377643 8.141447 2.434723 1.396047 8.209391 9.285994 1.404889 0.000000 2.057550 2.722525 1.099996 2.173185 2.157308 2.835633 2.758879 4.077916 4.088951 3.976113 4.928231 5.010923 4.986683 4.941848 0.000000 3.305006 3.105211 2.191981 1.093643 3.122676 2.159401 3.185199 4.507944 2.927168 4.441924 5.038411 5.104506 4.246154 4.856018 2.360340 0.000000 2.997647 2.948262 2.205063 1.095353 2.633202 2.115397 2.957631 4.081195 2.999867 4.204944 4.064036 4.976041 4.226932 4.709550 3.057474 1.793424 0.000000 2.622090 2.093279 2.137703 3.476418 1.097663 4.335722 3.916898 2.658040 5.713894 5.050568 3.284935 4.038173 6.550937 6.274409 2.465784 4.040584 3.685749 0.000000 2.601829 2.116536 2.118820 2.775415 1.095948 3.670011 3.534381 2.698349 4.933238 4.718470 2.569029 4.123223 5.846721 5.757701 3.037781 3.571923 2.488956 1.752188 0.000000 3.979937 1.019120 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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 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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|30 H 1S|2S|31 H 1S|2S 1.13231 0.85932 0.94640 0.90625 0.99857 1.15763 1.29222 0.18623 0.33915 0.42533 1.15931 0.83097 0.83482 0.75824 0.91353 0.93065 1.22794 0.06469 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0.51427 0.23524 0.51585 0.25191 0.51945 0.24253 0.52218 0.27972 0.51483 0.23343 0.52231 0.25661 0.52131 0.23296 0.51694 0.22962 0.51382 0.28305 0.51680 0.24797 0.51397 0.26367 0.51273 0.24641 0.51467 0.27560 0.51461 0.28649 0.52039 0.25150 0.52002 0.24844 1.1621 1.5650 0.9209 2.1559 -77.7075 -81.4221 -89.0883 -0.5548 2.1130 0.4035 5.0318 1.3172 -6.3490 -0.5548 2.1130 0.4035 -57.2671 2.2467 -9.7846 -22.2953 -12.2399 14.4002 -10.9428 -3.4925 -1.5192 1.5666 -4544.4952 -519.2255 -304.5179 -31.2308 -28.8605 -18.0016 4.4328 -13.1059 4.2103 -850.4428 -921.7858 -145.7964 8.7661 -11.5466 -3.8423 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 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769123 0.000000 1.515391 2.462584 0.000000 2.458020 3.133151 1.561882 0.000000 2.458522 1.477709 1.533295 2.621093 0.000000 2.352806 4.526308 2.414048 1.523528 3.682295 0.000000 1.405042 4.728976 2.348214 2.388277 3.548443 1.415508 0.000000 4.940765 1.487657 3.813912 4.602514 2.524925 5.962155 6.040531 0.000000 3.660743 5.788758 3.803365 2.671933 5.041039 1.405032 2.438666 7.237551 0.000000 2.486037 6.088550 3.708875 3.738350 4.825642 2.474008 1.405580 7.344894 2.867762 0.000000 5.500358 2.553035 4.603620 5.268310 3.121581 6.515883 6.547164 1.554262 7.735989 7.766408 0.000000 6.176929 2.461200 4.869670 5.417170 3.835122 6.892379 7.178348 1.541948 8.073852 8.539947 2.554465 0.000000 4.194015 6.951268 4.764590 3.913169 6.015808 2.434623 2.794746 8.369093 1.420384 2.468933 8.805123 9.316598 0.000000 3.737172 7.069238 4.720281 4.315978 5.920206 2.816716 2.410159 8.407684 2.460385 1.417734 8.810559 9.512482 1.416048 0.000000 2.114536 2.693399 1.105272 2.213398 2.169366 3.018515 2.938617 3.965477 4.321449 4.197136 5.048958 4.825798 5.259142 5.202704 0.000000 3.319626 3.332226 2.215849 1.103345 3.253189 2.205472 3.228302 4.801417 3.028966 4.517074 5.673665 5.322788 4.362884 4.951826 2.389609 0.000000 3.090932 3.041311 2.217033 1.109543 2.668484 2.177454 3.056509 4.398242 3.084846 4.335790 4.791279 5.209331 4.345702 4.837193 3.058846 1.787090 0.000000 2.633075 2.104175 2.154661 3.545392 1.105886 4.412602 3.958104 2.645038 5.808902 5.083537 3.243896 4.060800 6.637755 6.329509 2.481768 4.161329 3.728698 0.000000 2.682398 2.193189 2.164775 2.846143 1.115943 3.714681 3.576163 3.009269 4.974432 4.749418 3.046694 4.383641 5.881084 5.780423 3.082535 3.687985 2.538616 1.786246 0.000000 4.172222 1.030403 2.786393 2.906091 2.095529 4.389560 4.879785 2.090712 5.504624 6.267827 2.853545 2.648327 6.769850 7.082701 3.147180 2.980254 2.564205 2.980833 2.486739 0.000000 4.913783 2.089823 3.970443 5.058932 2.725403 6.304622 6.162202 1.109322 7.653710 7.390857 2.171954 2.163832 8.687693 8.567241 3.952981 5.298657 5.042496 2.386995 3.362494 2.964153 0.000000 4.531835 6.046670 4.373558 2.984098 5.533690 2.179367 3.438785 7.497364 1.096134 3.963875 8.004928 8.165251 2.188150 3.453736 4.846147 3.044880 3.215626 6.416210 5.473920 5.592305 8.032763 0.000000 2.770976 6.524945 4.207628 4.563730 5.163144 3.463333 2.180489 7.658129 3.961364 1.093689 8.037259 8.941675 3.467400 2.199987 4.628028 5.378001 5.155394 5.195919 5.090967 6.845986 7.563751 5.057488 0.000000 5.884080 2.862979 4.902804 5.243169 3.545362 6.520627 6.753434 2.203036 7.617989 7.996986 1.107639 2.805867 8.750341 8.908029 5.450436 5.601255 4.574874 3.956665 3.294989 2.753613 3.099809 7.757423 8.385512 0.000000 4.956250 2.815441 4.333628 5.102582 2.817032 6.165258 6.018859 2.211118 7.400775 7.130944 1.105371 3.522406 8.343899 8.219153 4.923645 5.704243 4.635830 2.810761 2.480121 3.224255 2.537648 7.789173 7.312952 1.792061 0.000000 6.453136 3.499891 5.604744 6.349924 4.106289 7.596697 7.566073 2.206102 8.833372 8.755364 1.106160 2.819629 9.886661 9.844595 5.962970 6.722088 5.895806 4.034601 4.071581 3.853539 2.509162 9.109165 8.955494 1.790019 1.786667 0.000000 6.176674 2.680969 4.815820 5.386151 4.057647 6.851463 7.157806 2.186292 8.020502 8.522012 3.515006 1.103517 9.268653 9.480356 4.530361 5.120495 5.379555 4.247322 4.819439 2.934033 2.496961 8.100061 8.936392 3.827485 4.369689 3.820313 0.000000 7.064405 3.431582 5.839506 6.475625 4.689664 7.930891 8.139026 2.194680 9.135710 9.473787 2.789278 1.104759 10.356265 10.497992 5.787886 6.420667 6.237766 4.746719 5.168207 3.686916 2.522482 9.247227 9.807556 3.125325 3.813942 2.601171 1.796269 0.000000 6.504660 2.754415 5.125356 5.357835 4.178219 6.867446 7.346374 2.194765 7.929248 8.733346 2.831299 1.108251 9.237988 9.582333 5.202520 5.193639 4.987111 4.647811 4.568132 2.504897 3.094791 7.885976 9.244388 2.629969 3.840308 3.209609 1.791403 1.786046 0.000000 5.288872 7.926755 5.807866 4.836587 7.053365 3.428257 3.889868 9.356556 2.183101 3.455673 9.771463 10.247080 1.095173 2.178729 6.276985 5.170552 5.192266 7.712417 6.888203 7.669394 9.721435 2.518001 4.368201 9.648277 9.330289 10.862418 10.191581 11.301057 10.101353 0.000000 4.645775 8.110806 5.745280 5.409863 6.910591 3.912583 3.406208 9.419292 3.450032 2.173555 9.781701 10.562221 2.177481 1.095904 6.195200 6.037251 5.911928 7.241707 6.737344 8.155101 9.532515 4.354716 2.527818 9.901486 9.133977 10.796302 10.532079 11.531735 10.654970 2.502697 0.000000 2.1839023 0.2603315 0.2463392 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= 171 171 171 172 172 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6317 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.334913470326 -596.432132263783 -0.097218793457 -596.603708590001 -0.171576326218 -596.607571115977 -0.003862525976 -596.617854766355 -0.010283650378 -596.618450071183 -0.000595304828 -596.618460880419 -0.000010809236 -596.618464113984 -0.000003233565 -596.618503271532 -0.000039157549 -596.618503384287 -0.000000112755 -596.618503480516 -0.000000096229 -596.618503578683 -0.000000098167 -596.618503582386 -0.000000003703 -596.618503582532 -0.000000000146 -596.618503582542 -0.000000000009 -596.618503582548 -0.000000000007 -596.618503583 16 5.946501935002e+02 -3.139527745934e+03 1.072666577293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 2818572288 MDV= 2702552488 LenX= 2702552488 LenY= 2702521771 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.57215171e-01 6.15727554e-01 3.62295559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 0.003800115 -0.019002488 0.004255560 0.008343074 -0.000451814 -0.019183941 0.040261923 0.007314223 -0.012860139 0.002972002 -0.001111500 -0.004962738 -0.020169626 -0.016128667 -0.001232140 -0.006339933 0.018206969 0.000246214 -0.017219888 -0.007077115 0.004714828 0.007478870 0.010369370 0.000145982 -0.003608943 0.007002798 0.000918104 -0.008656114 -0.016179049 0.000880336 0.012728138 -0.006785367 0.012328320 0.004721329 0.000012646 -0.003521541 -0.015305103 0.003683904 0.002542967 -0.008957116 0.004082006 0.001982956 0.001282562 0.001294076 -0.005426125 0.003223165 0.004441259 -0.002226221 0.007222653 0.002871806 0.006231317 0.004358598 -0.004241118 -0.003332874 -0.004921878 -0.002527315 0.013425496 -0.001108039 0.010788584 0.000224369 -0.002282838 -0.006615579 -0.003251640 0.001374625 0.007429420 -0.000240809 0.000446119 -0.006956173 -0.000346482 -0.003279969 0.006506267 0.001060481 -0.004539547 -0.003741604 0.002897162 0.006180011 -0.000255021 0.003702526 -0.001657994 -0.000062578 -0.005454972 0.005872074 -0.000713116 0.002804114 -0.001668578 0.006970497 0.002553007 -0.005158395 0.003350348 0.000520600 -0.005391297 -0.002475670 0.000605282 0.040261923 0.008356324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -596.636500839869 -596.636537816076 -0.000036976207 -596.636537516937 0.000000299138 -596.636538171055 -0.000000654118 -596.636538434558 -0.000000263503 -596.636538408332 0.000000026226 -596.636538460125 -0.000000051793 -596.636538461640 -0.000000001515 -596.636538461744 -0.000000000104 -596.636538461737 0.000000000007 -596.636538461740 -0.000000000003 -596.636538462 11 5.935397005475e+02 -3.093335601254e+03 1.050378906518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699401. IVT= 111876 IEndB= 111876 NGot= 2818572288 MDV= 2702552488 LenX= 2702552488 LenY= 2702521771 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781005 -13.981306 -9.954856 -9.951144 -9.930429 -9.921841 -9.911701 -9.909395 -9.904666 -9.903041 -9.899869 -9.897178 -9.883410 -9.883112 -0.961724 -0.825466 -0.769801 -0.724708 -0.696402 -0.667773 -0.657366 -0.618189 -0.603951 -0.543211 -0.538631 -0.525977 -0.520762 -0.456946 -0.447224 -0.432706 -0.419076 -0.408589 -0.396021 -0.384388 -0.382130 -0.375233 -0.361528 -0.350604 -0.341770 -0.339353 -0.335363 -0.323979 -0.315292 -0.308149 -0.300084 -0.297708 -0.292008 -0.280803 -0.265884 -0.218956 -0.181085 -0.171416 -0.034437 -0.019311 0.045374 0.066373 0.085795 0.092396 0.100984 0.105322 0.107392 0.116959 0.121123 0.133255 0.138411 0.141074 0.148793 0.152443 0.157970 0.162822 0.167619 0.175607 0.177246 0.182885 0.192868 0.197099 0.203563 0.212171 0.215174 0.226351 0.235033 0.244653 0.261318 0.264946 0.274781 0.277797 0.281462 0.286639 0.292298 0.310770 0.316767 0.330451 0.332864 0.342586 0.347274 0.360427 0.362665 0.368824 0.371530 0.372606 0.388631 0.398712 0.408446 0.409273 0.413408 0.419463 0.424178 0.435473 0.444293 0.469004 0.475941 0.480192 0.487872 0.505459 0.528594 0.544932 0.566863 0.615842 0.624556 0.639068 0.641565 0.672419 0.690313 0.716972 0.741864 0.757511 0.776812 0.840885 0.861180 0.882792 0.910824 0.919051 0.928022 0.947520 0.949882 0.973492 0.983604 1.002075 1.020679 1.034685 1.049415 1.055592 1.075289 1.088462 1.106105 1.121602 1.126308 1.135873 1.160927 1.175318 1.195472 1.208858 1.257076 1.272896 1.286808 1.350158 1.433159 1.457736 1.531466 1.829651 22.310206 22.488590 22.530143 22.537928 22.580024 22.626599 22.627966 22.636421 22.647872 22.667881 22.691435 22.784299 31.510898 41.581876 29.116488 22.048987 15.958853 15.954187 15.961155 15.957841 15.956208 15.953874 15.955512 15.956625 15.955019 15.956450 15.956584 15.956959 2.429728 1.725462 1.573353 1.535188 1.497121 1.696410 1.653030 1.359625 1.536890 1.536715 1.490320 1.321325 1.527700 1.188566 1.168676 1.367832 1.268238 1.308241 1.161826 1.205576 1.123604 1.246857 1.285636 1.227096 1.293245 1.196202 1.199185 1.145610 1.407609 1.645172 1.258559 1.329506 1.218181 1.911932 1.471346 1.161299 1.746926 1.705322 1.378920 1.585254 1.934841 1.341820 1.286259 1.259803 1.402766 1.237918 1.064600 1.257078 1.195819 1.135199 1.233595 1.221294 1.317437 1.206743 1.270332 1.493201 1.212766 1.149046 1.382547 1.412776 1.202350 1.548674 1.338102 1.363751 1.321557 1.313567 1.289443 1.241141 1.341406 1.528233 1.579192 1.422425 1.373313 1.586038 1.426723 1.628957 1.586968 1.332453 1.374608 1.749451 1.525882 1.913021 1.895636 1.569866 1.626682 1.964415 1.882294 1.826421 1.683811 1.944226 2.141905 2.109701 2.162743 2.141414 2.221210 1.980736 1.902930 1.818340 2.278737 1.926023 1.982300 1.974148 1.747206 1.969187 3.209529 2.008206 2.107087 1.854866 2.213852 3.003881 2.401620 2.390904 2.589270 2.710890 2.897484 2.832676 2.911789 2.902668 2.914211 3.050987 2.968467 2.892756 3.033337 2.942909 2.918863 2.798904 2.699272 2.668102 2.649216 2.837392 2.641479 2.633176 2.623805 2.777434 2.680251 2.882920 2.627062 2.719122 2.616406 2.869244 2.717707 2.855741 3.002631 2.893179 3.567647 5.326866 57.408404 57.413234 57.409190 57.414309 57.407766 57.398855 57.400931 57.382914 57.380581 57.388851 57.388268 57.382276 80.072646 105.840515 5.935397005475D+02 PT2164.300S Mon May 1 21:38:48 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 27 28 29 30 31 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 H H -0.243410 -0.255908 -0.060842 -0.577020 -0.454138 0.246286 0.186678 -0.058283 -0.412340 -0.381118 -0.719869 -0.718948 -0.251765 -0.212439 0.252387 0.250490 0.232241 0.238023 0.198103 0.251741 0.221082 0.245731 0.253444 0.203134 0.235230 0.222362 0.240863 0.209730 0.198906 0.228109 0.231541 0.00000 -9.92184 -9.91170 -9.90939 -9.90467 -9.90304 -9.89987 -9.89718 -9.88341 -9.88311 -0.96172 -0.82547 -0.76980 -0.72471 -0.69640 -0.66777 -0.65737 -0.61819 -0.60395 -0.54321 -0.53863 -0.52598 -0.52076 -0.45695 -0.44722 -0.43271 -0.41908 -0.40859 -0.39602 -0.38439 -0.38213 -0.37523 -0.36153 -0.35060 -0.34177 -0.33935 -0.33536 -0.32398 -0.31529 -0.30815 -0.30008 -0.29771 -0.29201 -0.28080 -0.26588 -0.21896 -0.18109 -0.17142 -0.03444 -0.01931 0.04537 0.06637 0.08579 0.09240 0.10098 0.10532 0.10739 0.11696 0.12112 0.13326 0.13841 0.14107 0.14879 0.15244 0.15797 0.16282 0.16762 0.17561 0.17725 0.18288 0.19287 0.19710 0.20356 0.21217 0.21517 0.22635 0.23503 0.24465 0.26132 0.26495 0.27478 0.27780 0.28146 0.28664 0.29230 0.31077 0.31677 0.33045 0.33286 0.34259 0.34727 0.36043 0.36266 0.36882 0.37153 0.37261 0.38863 0.39871 0.40845 0.40927 0.41341 0.41946 0.42418 0.43547 0.44429 0.46900 0.47594 0.48019 0.48787 0.50546 0.52859 0.54493 0.56686 0.61584 0.62456 0.63907 0.64156 0.67242 0.69031 0.71697 0.74186 0.75751 0.77681 0.84089 0.86118 0.88279 0.91082 0.91905 0.92802 0.94752 0.94988 0.97349 0.98360 1.00208 1.02068 1.03468 1.04942 1.05559 1.07529 1.08846 1.10611 1.12160 1.12631 1.13587 1.16093 1.17532 1.19547 1.20886 1.25708 1.27290 1.28681 1.35016 1.43316 1.45774 1.53147 1.82965 22.31021 22.48859 22.53014 22.53793 22.58002 22.62660 22.62797 22.63642 22.64787 22.66788 22.69143 22.78430 31.51090 41.58188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78100 -13.98131 -9.95486 -9.95114 -9.93043 -9.92184 -9.91170 -9.90939 -9.90467 -9.90304 -9.89987 -9.89718 -9.88341 -9.88311 -0.96172 -0.82547 -0.76980 -0.72471 -0.69640 -0.66777 -0.65737 -0.61819 -0.60395 -0.54321 -0.53863 -0.52598 -0.52076 -0.45695 -0.44722 -0.43271 -0.41908 -0.40859 -0.39602 -0.38439 -0.38213 -0.37523 -0.36153 -0.35060 -0.34177 -0.33935 -0.33536 -0.32398 -0.31529 -0.30815 -0.30008 -0.29771 -0.29201 -0.28080 -0.26588 -0.21896 -0.18109 -0.17142 -0.03444 -0.01931 0.04537 0.06637 0.08579 0.09240 0.10098 0.10532 0.10739 0.11696 0.12112 0.13326 0.13841 0.14107 0.14879 0.15244 0.15797 0.16282 0.16762 0.17561 0.17725 0.18288 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0.81418 0.75604 0.52241 0.92574 0.91404 0.75754 0.11358 -0.02278 0.24763 0.51651 0.23687 0.51089 0.24530 0.51043 0.26583 0.51410 0.25163 0.51216 0.28398 0.50729 0.24755 0.51803 0.27258 0.51607 0.24721 0.51209 0.24057 0.50944 0.29062 0.51265 0.25612 0.50962 0.27552 0.50944 0.25220 0.51021 0.28069 0.50983 0.29387 0.51600 0.26060 0.51598 0.25888 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 30 31 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 H H -0.285992 -0.292331 -0.021280 -0.557278 -0.446733 0.231744 0.196271 -0.058678 -0.390198 -0.367493 -0.684276 -0.701035 -0.249109 -0.202819 0.246613 0.243806 0.223743 0.234275 0.203852 0.245156 0.209388 0.236723 0.247339 0.199941 0.231224 0.214857 0.238361 0.209094 0.196295 0.223397 0.225142 0.00000 6.00963947e-01 6.38283629e-01 2.84441132e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5275 1.6224 0.7230 2.3426 -76.7190 -81.2226 -88.8501 -0.5545 1.3135 0.2543 5.5449 1.0413 -6.5862 -0.5545 1.3135 0.2543 -47.7181 -0.8905 -11.3019 -20.1126 -11.7589 10.3334 -4.2961 -3.5842 -1.3029 3.4291 -4942.4114 -524.4000 -299.2032 -20.3195 -92.3921 -1.3508 26.5243 -76.3471 27.9758 -916.4066 -1006.9178 -147.3831 16.3051 -24.0418 2.5897 0 -596.6365385 4.112E-9 2.002E-5 4.1224845,0.7741996,-4.8966841,-0.4122425,0.9765367,0.1890532 C01 [X(C12H17N1O1)] 0.6009639 0.6382836 0.2844411 @ -0.000090227 -0.000028032 0.000016625 -0.000002637 -0.000032040 0.000016991 0.000051223 0.000082457 -0.000009192 0.000013579 -0.000014406 0.000010344 0.000020925 0.000021346 -0.000004562 -0.000029290 -0.000039876 -0.000004633 0.000081884 -0.000011077 -0.000010622 -0.000024844 -0.000001854 0.000025862 -0.000005134 0.000010889 -0.000002549 -0.000025076 0.000019451 0.000005089 -0.000006493 0.000025236 -0.000010396 0.000003539 0.000001806 -0.000000748 0.000007215 0.000018978 -0.000007963 0.000007451 -0.000027461 -0.000001638 -0.000007115 -0.000016554 0.000007261 -0.000003582 -0.000008118 -0.000012506 -0.000005296 0.000005145 -0.000013189 -0.000002924 -0.000000745 0.000005781 -0.000001075 -0.000002869 -0.000001074 0.000002567 -0.000000389 -0.000014352 0.000004097 0.000003715 0.000003973 0.000001974 -0.000003896 -0.000010244 -0.000002154 -0.000001290 0.000007161 0.000001940 -0.000001077 0.000000008 0.000004851 0.000004121 0.000013271 -0.000002442 -0.000002039 0.000004865 0.000010005 -0.000002723 -0.000000125 0.000001563 0.000002198 0.000001051 -0.000003694 -0.000000572 -0.000005859 -0.000001508 -0.000003115 -0.000007808 0.000000678 0.000002791 -0.000000823 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000030162 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6048.inp" -scrdir="/scratch/" chk=000030162-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 000030162 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 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 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 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 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 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| 0.000205 0.000053 0.084050 0.023616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.699493e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.7804736857 174 404 174 52 52 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 31 31 31 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 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.769122 0.000000 1.515392 2.462584 0.000000 2.458020 3.133151 1.561882 0.000000 2.458522 1.477709 1.533294 2.621092 0.000000 2.352806 4.526308 2.414048 1.523528 3.682295 0.000000 1.405042 4.728976 2.348214 2.388276 3.548443 1.415507 0.000000 4.940765 1.487657 3.813912 4.602513 2.524925 5.962155 6.040530 0.000000 3.660743 5.788758 3.803365 2.671933 5.041038 1.405032 2.438666 7.237551 0.000000 2.486038 6.088550 3.708876 3.738350 4.825642 2.474007 1.405580 7.344894 2.867762 0.000000 5.500358 2.553035 4.603619 5.268310 3.121581 6.515882 6.547163 1.554261 7.735989 7.766408 0.000000 6.176929 2.461200 4.869670 5.417170 3.835122 6.892379 7.178347 1.541948 8.073852 8.539947 2.554465 0.000000 4.194015 6.951268 4.764591 3.913169 6.015808 2.434623 2.794746 8.369094 1.420384 2.468932 8.805123 9.316598 0.000000 3.737172 7.069238 4.720280 4.315978 5.920205 2.816716 2.410159 8.407683 2.460386 1.417733 8.810559 9.512481 1.416048 0.000000 2.114536 2.693399 1.105273 2.213399 2.169366 3.018515 2.938617 3.965478 4.321449 4.197136 5.048958 4.825798 5.259142 5.202703 0.000000 3.319627 3.332226 2.215850 1.103345 3.253188 2.205473 3.228302 4.801417 3.028966 4.517074 5.673664 5.322787 4.362885 4.951826 2.389608 0.000000 3.090932 3.041312 2.217033 1.109543 2.668484 2.177455 3.056509 4.398242 3.084846 4.335790 4.791278 5.209331 4.345702 4.837193 3.058847 1.787090 0.000000 2.633074 2.104175 2.154661 3.545391 1.105886 4.412601 3.958103 2.645038 5.808901 5.083537 3.243897 4.060800 6.637755 6.329508 2.481768 4.161329 3.728699 0.000000 2.682398 2.193188 2.164774 2.846142 1.115943 3.714681 3.576163 3.009269 4.974432 4.749419 3.046694 4.383641 5.881084 5.780422 3.082535 3.687985 2.538617 1.786246 0.000000 4.172222 1.030403 2.786393 2.906091 2.095529 4.389561 4.879785 2.090712 5.504624 6.267827 2.853545 2.648327 6.769850 7.082701 3.147181 2.980254 2.564205 2.980833 2.486740 0.000000 4.913783 2.089823 3.970443 5.058932 2.725403 6.304623 6.162202 1.109322 7.653710 7.390857 2.171953 2.163831 8.687693 8.567240 3.952982 5.298657 5.042497 2.386995 3.362494 2.964153 0.000000 4.531836 6.046670 4.373558 2.984099 5.533690 2.179367 3.438785 7.497365 1.096133 3.963875 8.004928 8.165251 2.188150 3.453736 4.846147 3.044881 3.215626 6.416210 5.473921 5.592305 8.032764 0.000000 2.770977 6.524945 4.207628 4.563730 5.163143 3.463333 2.180490 7.658129 3.961364 1.093690 8.037259 8.941674 3.467400 2.199987 4.628028 5.378001 5.155394 5.195918 5.090967 6.845987 7.563751 5.057489 0.000000 5.884080 2.862979 4.902804 5.243169 3.545363 6.520627 6.753434 2.203035 7.617989 7.996987 1.107639 2.805867 8.750341 8.908029 5.450436 5.601255 4.574874 3.956666 3.294989 2.753613 3.099809 7.757424 8.385512 0.000000 4.956250 2.815441 4.333628 5.102581 2.817033 6.165258 6.018859 2.211118 7.400775 7.130945 1.105371 3.522406 8.343899 8.219152 4.923646 5.704242 4.635830 2.810762 2.480121 3.224255 2.537648 7.789173 7.312952 1.792060 0.000000 6.453135 3.499891 5.604743 6.349923 4.106289 7.596696 7.566073 2.206101 8.833371 8.755364 1.106160 2.819628 9.886661 9.844594 5.962970 6.722087 5.895805 4.034601 4.071581 3.853538 2.509161 9.109165 8.955494 1.790019 1.786666 0.000000 6.176675 2.680969 4.815820 5.386151 4.057647 6.851464 7.157807 2.186292 8.020502 8.522013 3.515006 1.103517 9.268653 9.480356 4.530362 5.120495 5.379556 4.247323 4.819439 2.934034 2.496962 8.100062 8.936393 3.827485 4.369689 3.820313 0.000000 7.064405 3.431582 5.839506 6.475625 4.689665 7.930891 8.139026 2.194681 9.135710 9.473787 2.789278 1.104759 10.356265 10.497991 5.787887 6.420666 6.237766 4.746720 5.168207 3.686916 2.522482 9.247228 9.807556 3.125324 3.813942 2.601170 1.796269 0.000000 6.504660 2.754416 5.125356 5.357835 4.178219 6.867446 7.346374 2.194765 7.929248 8.733346 2.831298 1.108251 9.237989 9.582333 5.202521 5.193639 4.987112 4.647811 4.568132 2.504897 3.094791 7.885976 9.244388 2.629969 3.840307 3.209609 1.791402 1.786046 0.000000 5.288872 7.926755 5.807866 4.836587 7.053365 3.428257 3.889868 9.356556 2.183102 3.455673 9.771463 10.247080 1.095173 2.178730 6.276985 5.170552 5.192266 7.712417 6.888203 7.669394 9.721435 2.518000 4.368202 9.648277 9.330289 10.862418 10.191581 11.301057 10.101353 0.000000 4.645776 8.110806 5.745280 5.409863 6.910591 3.912583 3.406208 9.419292 3.450033 2.173555 9.781701 10.562221 2.177481 1.095905 6.195200 6.037252 5.911929 7.241707 6.737344 8.155101 9.532516 4.354716 2.527819 9.901486 9.133977 10.796302 10.532080 11.531736 10.654971 2.502697 0.000000 C12H17NO 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 0 0 174.13449999999995 AuxInfo=1/0/N:11,12,13,14,9,10,4,5,8,6,3,7,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,10.3,12.3/rA:31ONCCCC3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s1s6;s2;s6;s7;s8;s8;s9;s10s13;s3;s4;s4;s5;s5;s2;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1839025 0.2603315 0.2463392 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= 7021 NPrTT= 35325 LenC2= 6317 LenP2D= 20978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.61D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.376672661400 -596.462830017693 -0.086157356293 -596.619549685703 -0.156719668010 -596.623288216822 -0.003738531118 -596.635729599564 -0.012441382743 -596.636434671181 -0.000705071617 -596.636452289700 -0.000017618519 -596.636458859233 -0.000006569533 -596.636528327629 -0.000069468396 -596.636528491243 -0.000000163614 -596.636528548230 -0.000000056987 -596.636528661357 -0.000000113127 -596.636528667826 -0.000000006469 -596.636528667994 -0.000000000168 -596.636528668016 -0.000000000023 -596.636528668006 0.000000000010 -596.636528668 16 5.935396791226e+02 -3.093335534955e+03 1.050378853478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596651. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 2.64D+02 7.50D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 8.13D+01 1.96D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 3.29D-01 8.02D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 8.33D-05 7.85D-04. 49 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 9.85D-09 1.29D-05. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 1.33D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 5.81D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.202 1.841 129.755 -8.786 4.639 89.086 293.141 -0.885 259.802 -22.923 20.008 143.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1435.100S Mon May 1 21:44:56 2017 -18.78102 -13.98131 -9.95486 -9.95115 -9.93043 -9.92185 -9.91169 -9.90939 -9.90466 -9.90304 -9.89987 -9.89718 -9.88341 -9.88311 -0.96173 -0.82547 -0.76980 -0.72471 -0.69640 -0.66777 -0.65736 -0.61819 -0.60395 -0.54321 -0.53863 -0.52598 -0.52076 -0.45695 -0.44723 -0.43271 -0.41907 -0.40859 -0.39602 -0.38439 -0.38213 -0.37523 -0.36153 -0.35061 -0.34177 -0.33935 -0.33537 -0.32398 -0.31529 -0.30815 -0.30008 -0.29771 -0.29201 -0.28081 -0.26589 -0.21895 -0.18109 -0.17142 -0.03443 -0.01931 0.04536 0.06637 0.08579 0.09239 0.10098 0.10532 0.10739 0.11696 0.12112 0.13325 0.13841 0.14108 0.14880 0.15245 0.15797 0.16281 0.16762 0.17561 0.17724 0.18289 0.19286 0.19709 0.20356 0.21217 0.21517 0.22635 0.23504 0.24466 0.26132 0.26494 0.27477 0.27780 0.28146 0.28664 0.29230 0.31078 0.31675 0.33044 0.33284 0.34259 0.34728 0.36040 0.36266 0.36883 0.37152 0.37258 0.38860 0.39868 0.40845 0.40928 0.41341 0.41946 0.42416 0.43547 0.44426 0.46901 0.47593 0.48020 0.48785 0.50545 0.52862 0.54494 0.56687 0.61579 0.62454 0.63907 0.64154 0.67240 0.69032 0.71697 0.74185 0.75751 0.77680 0.84088 0.86118 0.88279 0.91083 0.91906 0.92803 0.94753 0.94989 0.97350 0.98361 1.00208 1.02068 1.03468 1.04941 1.05559 1.07529 1.08843 1.10611 1.12161 1.12630 1.13586 1.16092 1.17534 1.19547 1.20887 1.25709 1.27292 1.28682 1.35016 1.43316 1.45772 1.53146 1.82963 22.31021 22.48859 22.53014 22.53793 22.58002 22.62660 22.62797 22.63642 22.64787 22.66788 22.69144 22.78430 31.51090 41.58186 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 30 31 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 H H -0.285936 -0.292232 -0.021390 -0.557120 -0.446952 0.231850 0.196132 -0.058716 -0.390090 -0.367504 -0.684244 -0.700905 -0.249107 -0.202855 0.246633 0.243788 0.223709 0.234334 0.203886 0.245154 0.209393 0.236684 0.247318 0.199919 0.231234 0.214843 0.238331 0.209054 0.196258 0.223388 0.225143 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 -0.285936 -0.047077 0.225243 -0.089622 -0.008733 0.231850 0.196132 0.150677 -0.153406 -0.120186 -0.038248 -0.057263 -0.025719 0.022288 0.00000 6.09413523e-01 5.81467511e-01 3.74398372e-01 1.93202483e+02 1.84078714e+00 1.29755229e+02 -8.78629981e+00 4.63850062e+00 8.90861345e+01 -4.9887 -0.0008 -0.0004 0.0007 7.1122 16.1814 22.0230 45.4409 51.5540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7440 45.3254 51.3469 81.6254 158.4708 189.6762 201.5613 215.5538 230.8150 251.3523 259.6114 362.7464 376.4358 415.9178 426.0795 462.5376 489.0407 532.9737 552.5643 586.9294 646.1937 662.3100 710.3476 754.1202 773.1058 809.5174 840.3260 848.6432 853.3111 897.7152 913.0226 919.5361 926.4724 937.6904 957.3575 969.6619 1015.5977 1043.0379 1086.8513 1101.2718 1124.4459 1127.5557 1145.8518 1158.2573 1163.6248 1174.5050 1190.6210 1224.1285 1230.4529 1251.7591 1269.5823 1290.8119 1311.5540 1323.7336 1345.8531 1367.7611 1378.5829 1390.0459 1399.1545 1445.6656 1446.8927 1459.0207 1463.1545 1464.5090 1472.2376 1478.2542 1482.8307 1485.1273 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