Gaussian 09 GINC-KIMIK2032 CBGUSER 000233944 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2702.inp" -scrdir="/scratch/" chk=000233944.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233944 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 16 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 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 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 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 10 9 12 25 10 12 12 18 19 7 8 9 10 11 20 21 13 14 22 23 24 15 26 16 27 17 28 17 29 30 31 32 33 34 35 36 1.2109 1.2063 1.4318 1.4278 1.026 1.4129 1.3261 1.4099 1.4863 1.4889 1.5515 1.5243 1.5297 1.5622 1.5233 1.1094 1.1125 1.4016 1.406 1.0961 1.0982 1.098 1.3989 1.0929 1.3955 1.0941 1.3967 1.0895 1.399 1.0892 1.0882 1.103 1.104 1.1049 1.1011 1.1111 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 9 9 12 10 12 12 18 7 7 7 8 8 9 6 6 6 11 11 20 6 6 13 1 1 3 2 2 4 7 7 7 22 22 23 3 3 4 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 5 5 5 31 31 32 5 5 5 34 34 35 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 25 25 12 18 19 19 8 9 10 9 10 10 11 20 21 20 21 21 13 14 14 3 6 6 4 6 6 22 23 24 23 24 24 4 5 5 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 122.0745 116.8379 120.8464 123.1819 117.8902 116.2308 113.9634 109.4129 108.2777 107.537 107.8317 110.4442 113.2735 113.0223 109.2398 107.909 110.0178 109.9161 106.5072 121.5674 119.2201 119.1975 116.1541 126.0867 117.739 120.269 121.3719 118.2933 112.3259 112.0173 110.5643 108.1831 106.8686 106.581 121.7247 117.1591 120.7674 120.182 121.1673 118.644 120.3956 120.1605 119.4439 120.4212 119.5016 120.0768 120.209 119.7558 120.035 119.5903 120.2421 120.1671 113.4392 110.2121 109.6521 109.063 107.7894 106.4192 109.0778 109.7448 113.2227 107.7548 109.7671 107.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 12 12 25 25 9 9 25 25 12 12 10 10 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 26 26 8 8 27 27 13 13 28 28 14 14 29 29 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 9 12 12 12 12 10 10 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 31 32 33 31 32 33 34 35 36 34 35 36 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 1 3 1 3 1 3 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 -175.273 6.2636 -0.8741 -179.3375 3.4544 176.7201 -170.7236 2.5421 168.0779 -14.8297 1.1787 -171.8469 34.3276 -152.3384 174.9573 -11.7088 56.3792 -66.2339 176.9379 -85.1087 152.2782 35.45 162.5054 44.6684 -74.9609 -55.3401 -173.1771 67.1936 177.9362 55.0994 -60.3084 60.657 -62.1798 -177.5876 -62.0792 175.084 59.6761 108.4778 -70.1051 -133.9627 47.4544 -9.7079 171.7092 44.3165 -137.3904 -73.974 104.3191 163.4932 -18.2137 -40.7754 142.1658 78.5524 -98.5063 -160.3771 22.5642 -62.0416 59.9599 178.6765 60.3617 -177.6368 -58.9202 177.3392 -60.6593 58.0573 -179.301 -0.2527 -0.7178 178.3305 179.3469 -0.7216 0.7301 -179.3384 0.2335 179.9806 -178.8386 0.9084 -0.2551 179.8915 179.813 -0.0405 0.2482 179.9987 -179.4973 0.2531 -0.237 -179.9877 179.616 -0.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10063 LenP2D= 32824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.67D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00183 0.00447 0.00459 0.00522 0.00595 0.00735 0.01090 0.01227 0.01425 0.01512 0.01878 0.02049 0.02083 0.02088 0.02104 0.02113 0.02120 0.02122 0.02128 0.02460 0.03260 0.03805 0.03962 0.04776 0.05011 0.05494 0.05759 0.06875 0.07117 0.07237 0.07294 0.07418 0.08547 0.08689 0.12388 0.15301 0.15388 0.15652 0.15816 0.15981 0.15998 0.16000 0.16000 0.16001 0.16003 0.16007 0.16021 0.16097 0.16128 0.16177 0.16368 0.18028 0.22001 0.22012 0.22263 0.22674 0.23605 0.24252 0.24893 0.25173 0.25288 0.26182 0.26384 0.27520 0.28890 0.30002 0.30682 0.31149 0.32326 0.32424 0.32651 0.32957 0.33165 0.33247 0.33334 0.33467 0.33553 0.33917 0.34033 0.34241 0.34363 0.34472 0.34786 0.34882 0.34937 0.35143 0.37608 0.38049 0.41275 0.41793 0.41943 0.42578 0.43712 0.45648 0.45883 0.45999 0.47883 0.48495 0.59645 0.83310 1.00555 RFO step: Lambda=-1.10003086D-07. 1 2 0.00117889 0.00000073 0.00000068 0.00000051 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 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 A63 A64 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 D84 D85 D86 D87 D88 2.38097 2.38555 2.66440 2.66519 1.93441 2.64388 2.51479 2.60317 2.78376 2.78916 2.94843 2.95577 2.90562 2.96294 2.91477 2.08819 2.08639 2.68024 2.68347 2.08775 2.08569 2.08844 2.67077 2.06868 2.66814 2.07112 2.66986 2.07088 2.67149 2.07106 2.07076 2.08910 2.09627 2.08043 2.08952 2.07815 2.08990 2.14178 2.01189 2.12394 2.09781 2.13769 2.08708 2.05835 1.89932 1.92370 1.93780 1.86857 1.89341 1.93905 1.99965 1.87875 1.86280 1.91866 1.91579 1.88414 2.11622 2.08957 2.07485 2.08251 2.18253 2.01742 2.11777 2.09645 2.06585 1.94586 1.93871 1.91662 1.90726 1.87510 1.87795 2.14486 2.03336 2.10465 2.10099 2.09657 2.08555 2.10427 2.09161 2.08730 2.10312 2.08437 2.09568 2.09991 2.08705 2.09621 2.08316 2.09979 2.10023 1.94543 1.96329 1.89254 1.90808 1.87382 1.87720 1.92307 1.88404 1.92736 1.91865 1.90448 1.90614 -3.01129 0.16922 0.01870 -3.08397 0.15883 -3.00970 -2.86413 0.25052 2.90303 -0.32330 -0.07428 3.09531 0.07901 -3.08886 -3.04939 0.06592 0.81665 -1.33367 2.87567 -2.33793 1.79494 -0.27891 2.15345 0.05810 -2.02456 -0.97555 -3.07090 1.12963 3.12269 0.98291 -1.03611 1.07854 -1.06124 -3.08026 -1.07772 3.06568 1.04666 1.73808 -1.32605 -2.46614 0.75292 -0.37217 2.84689 0.52255 -2.66050 -1.54060 1.55954 2.67808 -0.50496 -0.47846 2.74680 1.60785 -1.45008 -2.62591 0.59935 -1.07463 1.05716 3.13238 1.04340 -3.10800 -1.03277 3.11339 -1.03801 1.03722 -3.07672 0.05186 -0.01196 3.11662 3.07914 -0.05703 0.01318 -3.12299 0.00336 3.14019 -3.12530 0.01153 -0.00577 3.14129 3.13041 -0.00572 0.00422 3.14144 -3.13258 0.00464 -0.00301 -3.14024 3.13308 -0.00414 -0.00005 -0.00007 0.00001 -0.00005 0.00000 -0.00005 -0.00005 -0.00012 -0.00006 -0.00007 0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 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0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00002 -0.00007 -0.00002 0.00002 -0.00016 0.00002 -0.00003 -0.00009 0.00005 0.00004 0.00005 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00004 0.00001 0.00004 -0.00003 -0.00012 0.00022 0.00003 0.00010 -0.00014 0.00005 0.00003 0.00000 -0.00006 0.00002 -0.00003 0.00004 0.00008 0.00005 0.00001 -0.00001 -0.00004 -0.00010 -0.00003 0.00004 -0.00001 0.00004 0.00001 -0.00007 0.00007 0.00002 -0.00008 0.00004 0.00002 -0.00006 -0.00005 0.00002 0.00003 0.00007 0.00006 -0.00015 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00009 -0.00003 0.00011 -0.00004 0.00001 -0.00004 -0.00007 0.00003 0.00005 0.00003 0.00001 -0.00047 -0.00001 0.00037 0.00083 0.00016 -0.00033 -0.00071 -0.00119 0.00004 0.00016 -0.00023 0.00027 0.00039 -0.00008 -0.00100 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0.00006 -0.00030 0.00020 0.00000 -0.00010 0.00002 0.00005 -0.00002 0.00005 -0.00034 0.00001 0.00029 0.00063 0.00065 -0.00072 0.00002 -0.00135 -0.00008 0.00030 -0.00079 0.00064 0.00117 -0.00016 -0.00006 -0.00139 -0.00146 -0.00156 -0.00182 -0.00025 -0.00035 -0.00061 0.00139 0.00139 0.00137 0.00021 0.00021 0.00020 -0.00006 -0.00011 -0.00008 0.00008 0.00003 0.00006 0.00004 -0.00001 0.00002 -0.00156 -0.00141 -0.00154 -0.00139 -0.00171 -0.00157 -0.00020 -0.00057 -0.00020 -0.00057 -0.00006 -0.00043 0.00078 0.00040 0.00091 0.00053 0.00066 0.00028 0.00019 0.00011 0.00016 0.00030 0.00021 0.00027 0.00014 0.00005 0.00011 0.00016 0.00007 0.00001 -0.00007 -0.00009 -0.00012 0.00005 0.00002 -0.00008 -0.00009 0.00000 -0.00001 -0.00005 -0.00009 -0.00002 -0.00006 0.00009 0.00003 0.00010 0.00004 -0.00002 0.00003 0.00002 0.00008 2.38088 2.38544 2.66446 2.66504 1.93440 2.64377 2.51465 2.60299 2.78362 2.78897 2.94842 2.95589 2.90568 2.96308 2.91484 2.08819 2.08638 2.68028 2.68346 2.08776 2.08569 2.08843 2.67080 2.06866 2.66816 2.07112 2.66986 2.07089 2.67149 2.07107 2.07077 2.08914 2.09620 2.08044 2.08950 2.07814 2.08995 2.14170 2.01173 2.12425 2.09792 2.13778 2.08693 2.05841 1.89938 1.92378 1.93790 1.86839 1.89341 1.93898 1.99971 1.87882 1.86285 1.91863 1.91571 1.88407 2.11619 2.08962 2.07481 2.08254 2.18256 2.01734 2.11788 2.09654 2.06568 1.94587 1.93870 1.91663 1.90720 1.87512 1.87800 2.14487 2.03337 2.10460 2.10101 2.09658 2.08552 2.10428 2.09160 2.08729 2.10313 2.08436 2.09569 2.09993 2.08705 2.09619 2.08313 2.09983 2.10022 1.94544 1.96330 1.89255 1.90814 1.87352 1.87740 1.92307 1.88394 1.92738 1.91870 1.90446 1.90620 -3.01163 0.16923 0.01899 -3.08333 0.15948 -3.01042 -2.86411 0.24917 2.90295 -0.32299 -0.07507 3.09595 0.08018 -3.08902 -3.04945 0.06453 0.81519 -1.33523 2.87385 -2.33818 1.79459 -0.27952 2.15484 0.05949 -2.02319 -0.97533 -3.07069 1.12982 3.12263 0.98281 -1.03619 1.07862 -1.06121 -3.08020 -1.07769 3.06567 1.04668 1.73652 -1.32746 -2.46768 0.75152 -0.37389 2.84532 0.52235 -2.66107 -1.54081 1.55896 2.67802 -0.50540 -0.47767 2.74720 1.60876 -1.44955 -2.62525 0.59963 -1.07444 1.05726 3.13255 1.04370 -3.10779 -1.03250 3.11353 -1.03796 1.03733 -3.07656 0.05193 -0.01194 3.11655 3.07905 -0.05715 0.01323 -3.12297 0.00327 3.14009 -3.12530 0.01152 -0.00582 3.14120 3.13039 -0.00578 0.00430 3.14147 -3.13248 0.00468 -0.00304 -3.14020 3.13310 -0.00406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000017 0.005500 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.253221e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 9 10 9 12 25 10 12 12 18 19 7 8 9 10 11 20 21 13 14 22 23 24 15 26 16 27 17 28 17 29 30 31 32 33 34 35 36 1.26 1.2624 1.4099 1.4104 1.0236 1.3991 1.3308 1.3775 1.4731 1.476 1.5602 1.5641 1.5376 1.5679 1.5424 1.105 1.1041 1.4183 1.42 1.1048 1.1037 1.1052 1.4133 1.0947 1.4119 1.096 1.4128 1.0959 1.4137 1.096 1.0958 1.1055 1.1093 1.1009 1.1057 1.0997 1.1059 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 A64 9 9 12 10 12 12 18 7 7 7 8 8 9 6 6 6 11 11 20 6 6 13 1 1 3 2 2 4 7 7 7 22 22 23 3 3 4 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 5 5 5 31 31 32 5 5 5 34 34 35 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 25 25 12 18 19 19 8 9 10 9 10 10 11 20 21 20 21 21 13 14 14 3 6 6 4 6 6 22 23 24 23 24 24 4 5 5 15 26 26 16 27 27 17 28 28 17 29 29 16 30 30 31 32 33 32 33 33 34 35 36 35 36 36 122.7147 115.273 121.6931 120.1954 122.4804 119.5808 117.9346 108.8232 110.2201 111.0276 107.061 108.4845 111.0992 114.5713 107.6446 106.7304 109.9314 109.7667 107.9533 121.2502 119.7237 118.8802 119.3191 125.0498 115.5894 121.339 120.1179 118.3643 111.4898 111.08 109.8143 109.278 107.4354 107.5988 122.8913 116.5031 120.5875 120.378 120.1245 119.4933 120.5657 119.8404 119.5932 120.4998 119.4258 120.0738 120.3159 119.5794 120.104 119.3561 120.3089 120.3345 111.4649 112.4881 108.4345 109.3248 107.3619 107.5558 110.1839 107.9476 110.4295 109.9305 109.1186 109.214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 12 12 25 25 9 9 25 25 12 12 10 10 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 6 20 20 20 21 21 21 6 6 14 14 6 6 13 13 8 8 26 26 8 8 27 27 13 13 28 28 14 14 29 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 9 12 12 12 12 10 10 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 1 6 1 6 4 5 4 5 2 6 3 5 3 4 3 4 31 32 33 31 32 33 34 35 36 34 35 36 11 20 21 11 20 21 11 20 21 13 14 13 14 13 14 1 3 1 3 1 3 2 4 2 4 2 4 22 23 24 22 23 24 22 23 24 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 -172.5344 9.6956 1.0717 -176.6983 9.1002 -172.4431 -164.1027 14.3539 166.3315 -18.5234 -4.256 177.3484 4.5268 -176.9786 -174.7174 3.7772 46.7906 -76.4136 164.7635 -133.9534 102.8424 -15.9805 123.3836 3.3286 -115.9989 -55.8947 -175.9497 64.7228 178.9172 56.3169 -59.3646 61.7957 -60.8047 -176.4861 -61.7489 175.6507 59.9693 99.5844 -75.9771 -141.2996 43.1389 -21.3239 163.1146 29.9399 -152.4352 -88.2701 89.3548 153.4428 -28.9323 -27.4135 157.3802 92.123 -83.0833 -150.4533 34.3404 -61.5719 60.5705 179.4724 59.7822 -178.0754 -59.1735 178.3842 -59.4733 59.4286 -176.2831 2.9711 -0.685 178.5693 176.4217 -3.2676 0.7549 -178.9343 0.1922 179.9194 -179.0667 0.6604 -0.3307 179.9825 179.3593 -0.3275 0.2417 179.9914 -179.4837 0.266 -0.1726 -179.9223 179.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.752795 0.000000 2.245996 4.044087 0.000000 4.086936 2.273689 2.405948 0.000000 4.664062 4.636392 2.421659 2.378939 0.000000 2.447031 2.420288 2.535458 2.555196 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-0.0827 -15.3045 5.5936 -7.2628 -0.9766 52.8287 -8.2817 -17.1136 1.0525 52.3998 -27.7961 6.0413 21.4044 13.6744 -6.7922 -3519.5644 -1585.8808 -1187.5288 52.4318 35.9199 -10.4899 14.9867 -26.5594 21.2051 -799.3072 -742.7683 -462.4225 -6.4867 -23.8053 -9.1316 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 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.740144 0.000000 2.305469 4.040099 0.000000 4.145107 2.321251 2.408007 0.000000 4.675476 4.668198 2.370797 2.352489 0.000000 2.485314 2.457306 2.494958 2.549531 4.209794 0.000000 2.903895 2.848538 3.778253 3.839825 5.645023 1.560240 0.000000 3.256602 3.284538 3.255550 3.274300 4.693765 1.564128 2.540795 0.000000 1.259956 3.683052 1.409939 2.901611 3.687046 1.537586 2.541031 2.494366 0.000000 3.726523 1.262380 2.801848 1.399081 3.635366 1.567923 2.578431 2.541644 2.560911 0.000000 3.284739 3.224784 4.165964 4.256409 5.975617 2.610529 1.542432 3.954273 3.099348 3.131617 0.000000 3.602687 3.510121 1.410358 1.330768 1.377539 2.851595 4.269006 3.520903 2.475167 2.366688 4.656891 0.000000 4.639287 3.245822 4.216909 3.472373 5.052951 2.599977 3.479386 1.418322 3.739125 2.854048 4.865246 4.037460 0.000000 3.173518 4.660772 3.758834 4.468939 5.439249 2.581768 3.240520 1.420032 2.903564 3.858557 4.656880 4.386365 2.444101 0.000000 5.634064 4.593958 5.318552 4.739680 6.027339 3.898533 4.661036 2.456925 4.877675 4.257752 6.131420 5.180245 1.413312 2.819027 0.000000 4.506773 5.681133 4.963360 5.510114 6.353311 3.886915 4.486619 2.459502 4.272076 4.986033 5.967996 5.455531 2.823217 1.411916 2.439856 0.000000 5.588369 5.661314 5.638349 5.628837 6.618663 4.410029 5.082095 2.847632 5.099975 5.153587 6.609125 5.799526 2.453649 2.450932 1.412828 1.413690 0.000000 4.886246 5.992648 2.799795 3.714610 1.473104 5.099637 6.510748 5.491833 4.194706 4.864391 6.822424 2.499424 6.027470 5.919776 6.862240 6.767034 7.203031 0.000000 6.023737 4.937803 3.734971 2.787879 1.475960 5.147337 6.546274 5.573736 4.938758 4.186089 6.837030 2.466464 5.602202 6.495984 6.523902 7.303664 7.320831 2.526974 0.000000 2.686434 3.907505 4.142454 4.674750 6.235340 2.168088 1.105021 2.707532 2.756239 3.516365 2.182252 4.891850 3.824420 2.889808 4.785017 4.079352 4.898407 6.919481 7.274691 0.000000 3.958635 2.605525 4.597320 4.151079 6.205964 2.155246 1.104068 2.718793 3.471418 2.769079 2.179429 4.842919 3.234036 3.571655 4.343211 4.600773 4.929645 7.212166 6.930526 1.786662 0.000000 2.705359 3.940978 3.795794 4.424076 5.755440 2.901774 2.201858 4.313219 2.799773 3.555285 1.104790 4.519975 5.411853 4.831360 6.670829 6.210030 7.018441 6.405093 6.759553 2.541907 3.107502 0.000000 3.978677 2.640421 4.291166 3.861330 5.724109 2.887331 2.195868 4.313014 3.509380 2.809345 1.103697 4.466641 5.000769 5.263344 6.349976 6.558493 7.031272 6.723615 6.385727 3.105234 2.530235 1.801069 0.000000 4.080461 4.005238 5.233624 5.313131 7.080661 3.553655 2.180848 4.721305 4.091382 4.118504 1.105152 5.759342 5.579103 5.301501 6.755328 6.528786 7.176787 7.913154 7.922637 2.512864 2.511527 1.781459 1.782441 0.000000 2.470063 5.032811 1.023644 3.318542 2.601197 3.413004 4.567360 4.098944 2.065947 3.810030 4.824767 2.133990 5.122410 4.345789 6.124741 5.492223 6.289453 2.467063 4.060376 4.788060 5.473670 4.254515 5.020007 5.850212 0.000000 5.139714 2.536899 4.425898 3.061970 4.928298 2.807047 3.648833 2.183682 4.091623 2.455916 4.835959 3.942275 1.094696 3.440639 2.172372 3.917751 3.440145 6.100591 5.232548 4.260877 3.253170 5.484683 4.730930 5.566525 5.405461 0.000000 2.446409 5.130338 3.608217 4.838007 5.605057 2.771811 3.231142 2.183234 2.610361 4.242103 4.452233 4.550190 3.439729 1.095990 3.914943 2.173265 3.440208 5.901472 6.821704 2.641284 3.830238 4.410343 5.209526 5.058385 4.006490 4.351339 0.000000 6.665553 5.006985 6.169402 5.260994 6.575021 4.770619 5.505175 3.444905 5.832832 4.859739 6.926085 5.835410 2.172602 3.914847 1.095863 3.435639 2.179155 7.488513 6.853927 5.725436 5.044449 7.544918 7.029077 7.524912 7.002534 2.490673 5.010752 0.000000 4.905809 6.705752 5.617305 6.460770 7.100357 4.753689 5.240825 3.448199 4.914385 5.967188 6.667063 6.266115 3.919136 2.173087 3.435794 1.095956 2.180333 7.332221 8.134898 4.651932 5.436129 6.808380 7.362261 7.160032 5.995364 5.013655 2.494161 4.345801 0.000000 6.594842 6.674528 6.653034 6.637974 7.516241 5.505667 6.132599 3.943431 6.160029 6.213750 7.668093 6.791118 3.446910 3.444846 2.181622 2.182672 1.095800 8.034349 8.158831 5.893765 5.927453 8.085942 8.101194 8.190219 7.254710 4.343911 4.345315 2.514996 2.516827 0.000000 4.467811 6.202927 2.660544 4.027272 2.141036 4.917296 6.339182 5.086666 3.915042 4.992872 6.826117 2.760891 5.713683 5.273879 6.412021 6.023263 6.556419 1.105505 3.349825 6.588104 7.071829 6.394238 6.894906 7.890322 2.220972 5.981324 5.204435 7.113694 6.479903 7.340422 0.000000 4.865199 6.368600 2.999041 4.197108 2.156537 5.439547 6.706240 6.065125 4.352053 5.258107 6.790703 2.965790 6.757573 6.462168 7.691661 7.432848 8.001921 1.109300 3.169716 7.098414 7.507041 6.227096 6.695356 7.852477 2.415742 6.821792 6.282731 8.379826 7.952600 8.878278 1.806747 0.000000 5.966462 6.758212 3.862181 4.438271 2.099460 6.057227 7.511747 6.328919 5.250356 5.695356 7.854402 3.367777 6.701418 6.762605 7.425026 7.479162 7.790865 1.100919 2.546792 7.945723 8.151410 7.474289 7.695118 8.952324 3.558891 6.724068 6.824292 7.943699 8.033271 8.540771 1.777787 1.783062 0.000000 6.621834 5.663389 4.355699 3.598975 2.127742 5.959501 7.279314 6.544018 5.619802 4.971492 7.375760 3.212380 6.650272 7.451320 7.614540 8.321129 8.399486 2.783214 1.105726 8.029092 7.718392 7.206811 6.858858 8.450053 4.514063 6.251237 7.686043 7.950146 9.124431 9.247811 3.801881 3.111830 2.623584 0.000000 6.066418 4.115013 3.899744 2.256877 2.094791 4.787230 6.089265 5.273145 4.886683 3.577692 6.362732 2.500316 5.154111 6.375925 6.158198 7.209487 7.119346 3.432110 1.099712 6.926881 6.336317 6.441597 5.797463 7.410370 4.452464 4.602496 6.795466 6.412253 8.132923 7.987049 4.162733 4.015465 3.613230 1.805824 0.000000 6.650405 5.584825 4.377204 3.485132 2.130977 5.725144 7.199657 5.871927 5.568467 4.840921 7.663843 3.171681 5.732685 6.709718 6.446066 7.326378 7.210760 2.851164 1.105929 7.870501 7.521772 7.629614 7.266125 8.748509 4.671921 5.412952 7.131019 6.670604 8.129384 7.939504 3.491390 3.706097 2.538361 1.801872 1.798040 0.000000 0.4738050 0.3084480 0.2673475 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 10094 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.842869474400 -856.512874747660 0.329994726739 -857.084890560903 -0.572015813243 -857.200039786716 -0.115149225813 -857.260668035303 -0.060628248587 -857.277094106167 -0.016426070863 -857.278705660361 -0.001611554195 -857.278888443813 -0.000182783451 -857.278914291234 -0.000025847421 -857.279266716316 -0.000352425083 -857.279266335380 0.000000380937 -857.279267564802 -0.000001229422 -857.279267887648 -0.000000322846 -857.279267970278 -0.000000082630 -857.279267980533 -0.000000010255 -857.279267980738 -0.000000000206 -857.279267980777 -0.000000000038 -857.279267980796 -0.000000000019 -857.279267981 18 8.537439433125e+02 -4.933987939623e+03 1.755059847716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37814341e+00 1.24933899e+00 -1.38503361e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 6 6 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 -0.031209906 -0.033884512 -0.057027781 -0.022998767 -0.021028390 0.071747329 0.005835292 0.008875374 0.020091806 0.008711955 0.005975222 0.000069328 -0.017965025 0.015343875 0.003873041 0.006640469 -0.008702511 0.004554238 -0.013253332 -0.004493608 0.001927421 0.002857753 0.001957176 -0.000869081 0.040994340 0.033061589 0.038370902 0.027949949 0.024231783 -0.072212580 0.002996258 -0.007470709 0.002560585 0.000806658 -0.014855776 -0.003715375 0.004779570 0.003082090 0.010342906 -0.000662464 -0.007249096 -0.008067034 -0.001832972 0.006182910 0.007164130 -0.006023578 0.000043400 -0.007007670 -0.008086015 0.006984594 -0.001013453 0.006611663 -0.006957622 -0.004057516 0.003137555 -0.014047377 0.009696000 0.002589991 0.001896645 0.000606933 0.003650599 0.001977884 -0.003723491 0.002589739 -0.000000155 -0.005820850 0.002436308 0.001481950 0.003452701 -0.002522681 -0.003980903 0.000513266 -0.004291148 -0.001538923 0.001135745 0.001039641 -0.000660973 -0.000237154 0.000740194 0.000056960 -0.000388801 -0.000724142 0.002801172 0.003153846 -0.002645047 -0.000189049 -0.003677008 -0.003922059 0.003531199 -0.000329577 -0.003236922 0.001683560 0.000888761 0.000565908 0.001160786 -0.002079949 -0.001726552 -0.002555028 0.002060509 0.000987553 0.000934916 -0.003094474 -0.002133387 0.003178057 -0.007059704 -0.002687397 0.003173491 -0.001827949 0.072212580 0.015362883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.297887560118 -857.297941954392 -0.000054394274 -857.297940539880 0.000001414513 -857.298316899805 -0.000376359925 -857.298317359041 -0.000000459237 -857.298317167217 0.000000191824 -857.298317630514 -0.000000463297 -857.298317682587 -0.000000052074 -857.298317683425 -0.000000000838 -857.298317683687 -0.000000000261 -857.298317683703 -0.000000000016 -857.298317683724 -0.000000000021 -857.298317684 12 8.531459943454e+02 -4.927337593185e+03 1.752107814438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764812 -18.735977 -14.068648 -14.067423 -13.990001 -10.039993 -10.029191 -9.997024 -9.967210 -9.940565 -9.938960 -9.925881 -9.906821 -9.906429 -9.905882 -9.904023 -9.903435 -9.888989 -9.867887 -0.985143 -0.950519 -0.933842 -0.870490 -0.826078 -0.783170 -0.739030 -0.691782 -0.681418 -0.674309 -0.672108 -0.632866 -0.581071 -0.575793 -0.555033 -0.546395 -0.536431 -0.515079 -0.481384 -0.474513 -0.468421 -0.454170 -0.437874 -0.420901 -0.405200 -0.398138 -0.396085 -0.389929 -0.383647 -0.378676 -0.375312 -0.370128 -0.368313 -0.362552 -0.353624 -0.336808 -0.332192 -0.317085 -0.311412 -0.300243 -0.296490 -0.290782 -0.286782 -0.252077 -0.236000 -0.228285 -0.225768 -0.218059 -0.213054 -0.195778 -0.088401 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0.51581 0.25654 0.51613 0.25753 0.51592 0.25519 0.50932 0.24146 0.50907 0.24693 0.51022 0.23622 0.51103 0.26039 0.49995 0.18652 0.51038 0.25658 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 32 33 34 35 36 O O N N N C C 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 -0.231990 -0.212397 -0.415138 -0.040423 -0.137237 -0.053876 -0.380188 0.405649 0.130530 -0.077236 -0.729040 0.280584 -0.374042 -0.390133 -0.241114 -0.241043 -0.244017 -0.660359 -0.633844 0.222143 0.234623 0.228429 0.246904 0.215599 0.346515 0.272476 0.273816 0.227651 0.226344 0.228892 0.249215 0.244000 0.253564 0.228576 0.313532 0.233035 0.00000 1.55087975e+00 1.83947831e+00 -1.58512113e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9419 4.6755 -4.0290 7.3234 -89.2261 -109.3316 -121.5277 6.0071 -9.1721 -1.0553 17.4691 -2.6365 -14.8326 6.0071 -9.1721 -1.0553 52.3844 13.6850 -25.0170 -0.8094 54.4521 -31.2734 -4.3065 36.9645 11.1321 -4.1375 -3105.3493 -1896.8392 -1222.8326 -6.8864 21.6882 -33.6171 26.9924 -3.6906 43.3126 -747.6990 -676.3836 -536.8048 -0.5795 -11.0399 -19.2173 0 -857.2983177 6.113E-9 2.874E-5 12.9878175,-1.9601596,-11.0276579,4.4661484,-6.8192658,-0.7845759 C01 [X(C14H17N3O2)] 1.5508798 1.8394783 -1.5851211 @ 0.000006008 0.000048376 0.000034555 0.000023426 0.000001643 -0.000067847 0.000070652 0.000030072 0.000041624 0.000002658 -0.000052901 -0.000054970 0.000025469 -0.000086254 -0.000001946 -0.000003240 -0.000053661 -0.000005014 -0.000009434 0.000029657 0.000001888 0.000002003 0.000023146 -0.000031750 0.000001067 -0.000071468 -0.000033801 0.000031974 0.000067262 0.000100639 -0.000001369 -0.000025452 0.000003360 -0.000036973 0.000123703 -0.000007003 -0.000001990 0.000001637 0.000015260 0.000011660 -0.000002525 0.000011098 -0.000005694 -0.000003636 -0.000005531 -0.000008294 0.000006298 0.000016282 0.000001007 0.000002734 0.000001139 0.000011604 -0.000037606 0.000053856 -0.000054609 -0.000028697 -0.000037258 -0.000000322 -0.000007237 0.000003628 0.000004704 -0.000008173 -0.000002896 0.000003446 0.000002582 0.000002758 0.000001332 0.000000575 -0.000008670 0.000006518 0.000000778 -0.000004611 -0.000027921 -0.000005402 -0.000013204 -0.000005502 -0.000001562 -0.000003974 0.000000031 0.000003360 0.000002998 0.000000288 -0.000003602 0.000005100 -0.000001856 0.000001836 0.000003177 -0.000001162 -0.000004728 0.000002229 -0.000002775 0.000018566 -0.000007244 -0.000019128 0.000010342 0.000006094 -0.000022443 0.000018342 -0.000005804 -0.000001742 0.000004039 -0.000000170 -0.000002234 -0.000011367 -0.000007258 0.000002844 0.000009321 -0.000006734 242.1686999999999 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000233944 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H17N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3602.inp" -scrdir="/scratch/" chk=000233944-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 000233944 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 16 16 14 14 14 12 12 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 0 0 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 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| 0.000230 0.000055 0.091105 0.028754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.107199e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1464.7854712599 224 524 224 69 69 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 36 36 36 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 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.740144 0.000000 2.305469 4.040099 0.000000 4.145107 2.321251 2.408007 0.000000 4.675477 4.668199 2.370798 2.352489 0.000000 2.485315 2.457306 2.494958 2.549530 4.209794 0.000000 2.903895 2.848537 3.778253 3.839825 5.645023 1.560240 0.000000 3.256603 3.284538 3.255550 3.274300 4.693765 1.564129 2.540795 0.000000 1.259957 3.683051 1.409939 2.901611 3.687045 1.537585 2.541031 2.494366 0.000000 3.726523 1.262381 2.801848 1.399080 3.635366 1.567923 2.578430 2.541645 2.560910 0.000000 3.284739 3.224784 4.165964 4.256409 5.975617 2.610529 1.542432 3.954274 3.099348 3.131617 0.000000 3.602687 3.510121 1.410359 1.330767 1.377540 2.851595 4.269005 3.520904 2.475167 2.366687 4.656891 0.000000 4.639287 3.245822 4.216909 3.472373 5.052951 2.599978 3.479386 1.418322 3.739124 2.854048 4.865246 4.037460 0.000000 3.173518 4.660771 3.758833 4.468938 5.439249 2.581768 3.240519 1.420030 2.903564 3.858556 4.656880 4.386365 2.444100 0.000000 5.634065 4.593958 5.318552 4.739681 6.027339 3.898534 4.661037 2.456925 4.877675 4.257753 6.131421 5.180245 1.413313 2.819026 0.000000 4.506773 5.681132 4.963359 5.510114 6.353310 3.886915 4.486619 2.459501 4.272076 4.986032 5.967996 5.455531 2.823216 1.411917 2.439855 0.000000 5.588370 5.661314 5.638349 5.628837 6.618663 4.410029 5.082095 2.847631 5.099975 5.153588 6.609126 5.799526 2.453649 2.450932 1.412828 1.413689 0.000000 4.886246 5.992649 2.799795 3.714611 1.473104 5.099637 6.510748 5.491833 4.194706 4.864390 6.822425 2.499425 6.027469 5.919775 6.862240 6.767034 7.203031 0.000000 6.023737 4.937804 3.734971 2.787879 1.475960 5.147337 6.546274 5.573736 4.938757 4.186089 6.837031 2.466465 5.602201 6.495983 6.523902 7.303663 7.320831 2.526974 0.000000 2.686435 3.907505 4.142454 4.674750 6.235340 2.168088 1.105021 2.707532 2.756240 3.516365 2.182252 4.891850 3.824420 2.889809 4.785017 4.079352 4.898407 6.919482 7.274691 0.000000 3.958636 2.605525 4.597320 4.151079 6.205964 2.155246 1.104068 2.718794 3.471418 2.769079 2.179429 4.842919 3.234036 3.571654 4.343211 4.600773 4.929645 7.212167 6.930526 1.786662 0.000000 2.705359 3.940977 3.795794 4.424075 5.755440 2.901773 2.201858 4.313219 2.799773 3.555284 1.104790 4.519975 5.411853 4.831360 6.670829 6.210030 7.018441 6.405093 6.759552 2.541907 3.107502 0.000000 3.978678 2.640420 4.291166 3.861330 5.724110 2.887331 2.195868 4.313015 3.509380 2.809345 1.103697 4.466641 5.000769 5.263344 6.349977 6.558493 7.031272 6.723616 6.385728 3.105234 2.530235 1.801069 0.000000 4.080461 4.005237 5.233624 5.313131 7.080661 3.553655 2.180848 4.721305 4.091383 4.118504 1.105152 5.759342 5.579103 5.301501 6.755328 6.528786 7.176787 7.913155 7.922637 2.512863 2.511527 1.781459 1.782440 0.000000 2.470062 5.032811 1.023644 3.318542 2.601198 3.413004 4.567360 4.098944 2.065947 3.810029 4.824766 2.133990 5.122410 4.345788 6.124741 5.492222 6.289453 2.467064 4.060377 4.788060 5.473669 4.254514 5.020007 5.850211 0.000000 5.139715 2.536899 4.425898 3.061970 4.928298 2.807047 3.648833 2.183682 4.091622 2.455917 4.835959 3.942274 1.094697 3.440639 2.172373 3.917751 3.440145 6.100591 5.232547 4.260877 3.253171 5.484683 4.730931 5.566525 5.405461 0.000000 2.446409 5.130338 3.608217 4.838007 5.605057 2.771811 3.231142 2.183233 2.610361 4.242103 4.452233 4.550190 3.439729 1.095990 3.914943 2.173265 3.440208 5.901472 6.821703 2.641284 3.830238 4.410343 5.209526 5.058385 4.006489 4.351339 0.000000 6.665553 5.006986 6.169402 5.260994 6.575021 4.770620 5.505175 3.444905 5.832831 4.859740 6.926086 5.835410 2.172602 3.914847 1.095863 3.435638 2.179155 7.488513 6.853926 5.725436 5.044449 7.544918 7.029077 7.524912 7.002533 2.490674 5.010751 0.000000 4.905809 6.705752 5.617304 6.460769 7.100356 4.753689 5.240825 3.448198 4.914385 5.967188 6.667063 6.266115 3.919135 2.173088 3.435793 1.095957 2.180333 7.332220 8.134898 4.651932 5.436129 6.808381 7.362261 7.160032 5.995364 5.013656 2.494161 4.345800 0.000000 6.594843 6.674528 6.653034 6.637974 7.516241 5.505667 6.132599 3.943430 6.160029 6.213750 7.668093 6.791118 3.446909 3.444846 2.181621 2.182672 1.095800 8.034349 8.158831 5.893765 5.927453 8.085942 8.101194 8.190219 7.254710 4.343912 4.345316 2.514995 2.516826 0.000000 4.467811 6.202927 2.660543 4.027271 2.141035 4.917296 6.339182 5.086665 3.915042 4.992872 6.826117 2.760891 5.713682 5.273878 6.412021 6.023263 6.556419 1.105504 3.349825 6.588104 7.071829 6.394237 6.894906 7.890322 2.220972 5.981324 5.204434 7.113694 6.479903 7.340422 0.000000 4.865199 6.368601 2.999041 4.197108 2.156538 5.439547 6.706240 6.065125 4.352053 5.258107 6.790703 2.965790 6.757573 6.462168 7.691661 7.432848 8.001922 1.109301 3.169716 7.098414 7.507041 6.227096 6.695356 7.852477 2.415743 6.821792 6.282731 8.379827 7.952600 8.878279 1.806747 0.000000 5.966462 6.758212 3.862181 4.438271 2.099460 6.057227 7.511747 6.328919 5.250356 5.695355 7.854402 3.367778 6.701417 6.762604 7.425026 7.479162 7.790865 1.100919 2.546791 7.945724 8.151410 7.474289 7.695118 8.952324 3.558892 6.724067 6.824292 7.943698 8.033271 8.540770 1.777787 1.783063 0.000000 6.621834 5.663389 4.355700 3.598975 2.127742 5.959501 7.279314 6.544018 5.619801 4.971491 7.375760 3.212380 6.650271 7.451320 7.614540 8.321128 8.399487 2.783215 1.105727 8.029092 7.718392 7.206810 6.858859 8.450053 4.514063 6.251237 7.686043 7.950146 9.124431 9.247812 3.801881 3.111830 2.623584 0.000000 6.066419 4.115013 3.899745 2.256877 2.094792 4.787230 6.089265 5.273146 4.886683 3.577692 6.362732 2.500316 5.154111 6.375924 6.158198 7.209487 7.119347 3.432110 1.099712 6.926881 6.336317 6.441597 5.797464 7.410370 4.452464 4.602495 6.795466 6.412253 8.132923 7.987049 4.162733 4.015466 3.613230 1.805825 0.000000 6.650405 5.584826 4.377205 3.485133 2.130977 5.725144 7.199657 5.871927 5.568467 4.840921 7.663843 3.171681 5.732685 6.709717 6.446066 7.326378 7.210761 2.851164 1.105929 7.870501 7.521773 7.629613 7.266126 8.748509 4.671921 5.412952 7.131019 6.670604 8.129383 7.939504 3.491389 3.706097 2.538360 1.801872 1.798040 0.000000 C14H17N3O2 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 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:11,18,19,7,17,15,16,13,14,8,9,10,12,6,3,4,5,1,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1/rA:36O1O1NN2NCCC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s3s6;s2s4s6;s7;s3s4s5;s8;s8;s13;s14;s15s16;s5;s5;s7;s7;s11;s11;s11;s3;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4738050 0.3084480 0.2673475 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= 11026 NPrTT= 56395 LenC2= 10094 LenP2D= 32888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.14D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -856.859677888887 -856.188265873599 0.671412015288 -856.866791393640 -0.678525520040 -857.206101034745 -0.339309641106 -857.236235273062 -0.030134238317 -857.295328970103 -0.059093697041 -857.297926977618 -0.002598007514 -857.298184780718 -0.000257803101 -857.298295739285 -0.000110958566 -857.298300583409 -0.000004844124 -857.298258574907 0.000042008503 -857.298258620808 -0.000000045901 -857.298259062731 -0.000000441923 -857.298259349189 -0.000000286457 -857.298259400184 -0.000000050995 -857.298259403679 -0.000000003495 -857.298259403767 -0.000000000087 -857.298259403838 -0.000000000072 -857.298259403858 -0.000000000020 -857.298259404 19 8.531463517209e+02 -4.927338160240e+03 1.752108077855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238418. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.86D+02 9.46D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.66D+02 1.72D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 6.30D-01 6.57D-02. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.41D-04 1.03D-03. 75 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 3.32D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.85D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.46D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 517 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.342 -1.915 170.387 0.572 2.150 168.495 320.962 -16.209 299.631 9.152 -1.246 393.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3047.400S 2017-12-19T00:27:34.000+01:00 -18.76481 -18.73597 -14.06865 -14.06742 -13.98999 -10.03998 -10.02920 -9.99701 -9.96722 -9.94057 -9.93894 -9.92589 -9.90682 -9.90643 -9.90588 -9.90402 -9.90344 -9.88898 -9.86787 -0.98514 -0.95052 -0.93384 -0.87049 -0.82608 -0.78317 -0.73902 -0.69178 -0.68142 -0.67431 -0.67211 -0.63286 -0.58107 -0.57579 -0.55503 -0.54640 -0.53643 -0.51508 -0.48138 -0.47451 -0.46842 -0.45417 -0.43788 -0.42090 -0.40520 -0.39814 -0.39609 -0.38993 -0.38364 -0.37867 -0.37531 -0.37012 -0.36831 -0.36255 -0.35362 -0.33680 -0.33219 -0.31708 -0.31141 -0.30024 -0.29648 -0.29078 -0.28678 -0.25207 -0.23600 -0.22828 -0.22577 -0.21806 -0.21305 -0.19577 -0.08842 -0.04369 -0.03946 -0.02939 0.01546 0.03070 0.04969 0.07278 0.08045 0.08947 0.09722 0.10092 0.11681 0.11845 0.12642 0.12987 0.13370 0.13513 0.13838 0.14082 0.15139 0.15977 0.16455 0.17133 0.17667 0.18262 0.18642 0.19083 0.19414 0.20005 0.20892 0.21127 0.21774 0.22392 0.23421 0.24202 0.25307 0.25801 0.26515 0.27083 0.27221 0.27773 0.28047 0.28330 0.29692 0.30394 0.30778 0.31009 0.32365 0.32427 0.33528 0.33903 0.35117 0.36435 0.36678 0.37417 0.38296 0.38796 0.39456 0.40181 0.40566 0.40959 0.41882 0.42942 0.43470 0.44615 0.45736 0.45925 0.47075 0.48477 0.49038 0.49549 0.51024 0.51956 0.53109 0.54621 0.56346 0.58405 0.59147 0.59864 0.60878 0.61481 0.62773 0.63580 0.65072 0.65549 0.67429 0.70616 0.71707 0.73022 0.73193 0.77379 0.77905 0.80104 0.80564 0.81396 0.84871 0.85308 0.86290 0.86919 0.89336 0.90539 0.91280 0.92537 0.94304 0.95228 0.98062 0.99320 1.00093 1.01874 1.02208 1.03859 1.05474 1.08368 1.09073 1.09301 1.10618 1.11825 1.14392 1.15312 1.15892 1.16109 1.19862 1.20904 1.23898 1.25233 1.26853 1.31768 1.40380 1.40953 1.42515 1.46360 1.51480 1.54293 1.74768 1.80658 22.31454 22.38088 22.48252 22.50297 22.52826 22.54910 22.55846 22.56889 22.60157 22.65256 22.69080 22.69101 22.71512 22.78235 31.44852 31.49838 31.56847 41.56891 41.60658 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 32 33 34 35 36 O O N N N C C 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 -0.231856 -0.212414 -0.414692 -0.040602 -0.137233 -0.053244 -0.379752 0.405444 0.129705 -0.077552 -0.729103 0.280800 -0.373850 -0.390146 -0.241188 -0.241040 -0.244010 -0.660383 -0.633892 0.222023 0.234494 0.228433 0.246906 0.215578 0.346517 0.272395 0.273809 0.227684 0.226323 0.228886 0.249229 0.244000 0.253573 0.228578 0.313522 0.233057 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 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.231856 -0.212414 -0.068175 -0.040602 -0.137233 -0.053244 0.076765 0.405444 0.129705 -0.077552 -0.038186 0.280800 -0.101456 -0.116337 -0.013504 -0.014717 -0.015124 0.086420 0.141266 0.00000 1.82464314e+00 -1.76084946e+00 1.36792004e+00 1.96342276e+02 -1.91488763e+00 1.70386957e+02 5.71936470e-01 2.15035765e+00 1.68494525e+02 -7.7503 -3.0115 -0.0005 0.0003 0.0005 6.4923 25.4425 34.1375 67.6619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3576 33.9663 67.6573 88.8871 106.1599 113.7937 115.4963 136.6457 155.9559 161.0572 182.0735 196.7820 216.0574 222.7852 272.0144 281.3970 306.6792 321.5840 331.1498 385.5437 402.9913 426.8274 452.7253 492.9992 510.2776 547.2758 582.4047 611.8840 628.5202 661.0942 676.0680 692.9368 704.4616 707.1624 725.7932 762.3909 768.0556 858.7379 883.0438 902.9121 928.2479 932.1305 959.3835 985.1958 988.9977 998.7418 1006.1747 1030.5682 1060.7127 1081.0884 1089.3015 1092.9821 1111.8224 1133.9335 1139.5098 1154.1883 1158.4595 1174.2312 1182.3992 1205.5337 1256.1520 1280.0870 1297.4114 1330.4598 1335.6450 1357.0432 1375.2785 1386.2250 1415.8643 1433.8767 1436.7619 1445.9987 1449.5669 1473.0536 1480.8233 1482.9480 1486.9776 1487.3650 1494.6922 1497.9772 1560.2195 1588.0457 1605.2396 1622.1619 1634.2971 2957.8424 2978.0795 2987.2250 3017.1175 3045.4456 3060.1029 3070.5943 3080.1627 3098.4910 3107.5850 3122.7739 3123.6418 3131.5544 3143.2063 3153.4839 3165.1357 3516.0925 4.6114 3.8718 2.5800 2.8538 1.3814 2.5367 2.4881 6.7710 1.5153 3.8708 3.8066 1.9186 3.6298 2.3515 3.6339 2.3095 3.3693 4.1259 4.5821 4.0407 2.8703 4.5812 4.1118 9.1628 3.5261 4.7312 3.5820 5.4212 2.1523 3.0457 5.8089 6.9501 4.6690 2.2602 3.6910 1.4774 1.7807 1.2442 4.3772 5.9000 1.5233 2.3730 2.2648 1.3761 5.9284 1.3527 2.7871 2.4447 1.5002 2.9110 1.6470 1.2381 2.6779 2.2483 1.5112 3.3011 2.5986 1.0599 2.5763 1.1334 4.9882 4.8248 1.2329 1.3659 1.3634 2.2020 6.2688 1.2128 1.1525 2.2486 1.5339 1.0933 1.5498 1.1978 1.9811 1.0504 1.0789 1.0562 1.0906 1.2194 7.2688 5.9203 5.8085 5.1486 9.0851 1.0413 1.0353 1.0354 1.0604 1.0965 1.1025 1.1009 1.0984 1.1025 1.0973 1.0848 1.0987 1.0881 1.0931 1.0954 1.1010 1.0766 0.0017 0.0026 0.0070 0.0133 0.0092 0.0194 0.0196 0.0745 0.0217 0.0592 0.0743 0.0438 0.0998 0.0688 0.1584 0.1077 0.1867 0.2514 0.2960 0.3539 0.2746 0.4917 0.4965 1.3121 0.5410 0.8349 0.7159 1.1959 0.5009 0.7843 1.5643 1.9662 1.3652 0.6659 1.1456 0.5060 0.6189 0.5406 2.0110 2.8340 0.7733 1.2148 1.2282 0.7869 3.4165 0.7950 1.6624 1.5298 0.9945 2.0045 1.1515 0.8714 1.9504 1.7032 1.1562 2.5910 2.0547 0.8611 2.1221 0.9705 4.6375 4.6581 1.2228 1.4245 1.4330 2.3892 6.9858 1.3731 1.3612 2.7238 1.8656 1.3469 1.9187 1.5314 2.5596 1.3610 1.4055 1.3767 1.4355 1.6122 10.4251 8.7967 8.8185 7.9823 14.2969 5.3676 5.4099 5.4439 5.6872 5.9920 6.0829 6.1154 6.1396 6.2363 6.2437 6.2326 6.3164 6.2866 6.3629 6.4183 6.4987 7.8417 3.2024 0.6975 0.1292 0.5875 3.5301 0.4654 0.7123 0.3922 0.5741 0.9549 5.2882 2.9120 1.4598 2.3030 8.3580 1.0061 1.5324 3.6969 7.6238 2.6973 0.0203 4.3169 5.2046 2.9609 10.9556 23.1273 11.4935 4.9003 49.0348 14.1991 3.2398 3.7717 8.7315 39.4683 26.5166 12.4434 44.5247 0.3843 26.5065 6.7785 7.1243 1.7965 20.2040 0.2175 4.4381 4.0707 62.9563 15.9609 39.0531 5.2458 12.1360 2.9968 19.6140 3.5624 5.2378 6.3477 0.8665 0.2393 39.5673 6.5850 85.2553 260.0409 10.0005 6.2152 8.6242 8.6700 0.9048 23.3804 36.2389 22.5817 55.0506 25.0452 63.4306 49.8683 26.0371 24.8398 22.7398 19.0061 4.7822 24.9841 795.6054 14.1255 17.5616 473.9082 106.2081 51.0503 81.0772 35.0644 17.0770 21.7197 28.5584 5.9432 33.0969 20.7273 11.4519 0.4633 0.3480 6.7902 13.1601 17.5680 25.1691 23.2857 8 8 7 7 7 6 6 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 0.02 0.14 -0.03 0.04 0.12 0.01 -0.02 0.05 0.00 -0.03 0.01 0.00 -0.11 -0.09 0.02 -0.01 0.05 -0.01 -0.06 0.01 -0.02 0.05 0.02 0.00 0.00 0.09 -0.01 0.01 0.07 0.00 -0.12 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