Gaussian 09 GINC-KIMIK2073 CBGUSER 000278372 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15807.inp" -scrdir="/scratch/" chk=000278372.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278372 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 16 16 14 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 10 15 10 13 5 8 10 13 6 9 7 17 18 12 19 20 21 22 23 11 24 14 25 26 27 28 29 30 31 32 16 33 34 35 36 37 1.3705 1.4673 1.2054 1.1541 1.5324 1.5361 1.5481 1.4726 1.5013 1.3425 1.5382 1.1091 1.1128 1.5252 1.1116 1.1073 1.1002 1.0976 1.0976 1.4978 1.0947 1.5269 1.1126 1.1133 1.0971 1.095 1.0966 1.0962 1.0966 1.0961 1.5129 1.1053 1.1046 1.0967 1.1014 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 8 8 10 4 4 6 5 5 5 7 7 17 6 6 6 12 12 19 4 4 4 21 21 22 5 5 11 1 1 2 9 9 9 14 14 25 7 7 7 27 27 28 11 11 11 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 10 13 10 13 13 6 9 9 7 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 11 24 24 2 4 4 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 117.7353 111.8906 106.103 112.931 111.5107 107.1068 107.2679 117.3894 119.1639 123.4072 111.1367 111.2315 110.1251 110.2994 109.5125 104.3195 111.55 110.0708 109.6622 109.795 110.1441 105.4412 111.2805 111.8817 111.0408 106.7484 107.7274 107.9475 124.7227 120.7954 114.4737 122.7971 109.6087 127.5541 112.213 108.6594 110.8403 109.9802 109.6937 105.2137 111.5225 112.001 110.9585 107.5748 107.0478 107.4956 111.1036 111.4481 111.8643 107.3843 107.361 107.4487 109.8704 100.5106 108.431 113.4399 112.7658 111.037 111.4854 111.2325 111.7544 107.2863 107.7358 107.11 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 13 13 4 4 7 7 -1 -2 181.883 estimate D2E/DX2|estimate D2E/DX2 180.6281 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 15 15 10 10 10 8 8 10 10 13 13 5 5 5 10 10 10 13 13 13 5 5 8 8 13 13 4 4 4 9 9 9 4 4 6 6 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 33 33 33 34 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 4 16 33 34 6 9 6 9 6 9 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 7 17 18 7 17 18 11 24 11 24 12 19 20 12 19 20 12 19 20 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 1.3194 179.1753 76.8255 -163.3569 -46.8268 131.2171 -50.9921 -106.9595 70.8313 10.2731 -171.9361 64.4931 -176.1862 -55.5032 -54.17 65.1507 -174.1663 -171.2434 -51.9228 68.7603 -93.3008 84.4257 28.7651 -153.5084 145.7409 -36.5326 77.9703 -45.344 -160.492 -99.7187 136.967 21.819 -178.2209 0.6769 -0.5708 178.3271 -174.9357 -52.7988 62.768 -51.089 71.0478 -173.3853 63.1694 -174.6938 -59.1269 61.649 -58.9762 -179.1073 -60.6465 178.7283 58.5971 -176.3322 63.0426 -57.0885 -146.7732 91.3926 -23.7528 34.267 -87.5672 157.2874 178.5029 58.7863 -61.5302 -60.4199 179.8635 59.547 54.8389 -64.8776 174.8059 171.5668 -68.7289 50.9327 59.9678 179.6721 -60.6663 -67.3521 52.3522 172.0137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8888 LenP2D= 28868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.88D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00227 0.00268 0.00304 0.00386 0.00428 0.00457 0.00531 0.00663 0.00813 0.01423 0.01754 0.02060 0.02816 0.03591 0.04016 0.04196 0.04601 0.04773 0.05098 0.05397 0.05479 0.05519 0.05555 0.05559 0.05571 0.05575 0.05591 0.05626 0.05691 0.05784 0.05846 0.07066 0.07503 0.08191 0.08506 0.09227 0.09388 0.10066 0.11624 0.12100 0.12834 0.12928 0.13751 0.15004 0.15874 0.15918 0.15995 0.16000 0.16001 0.16002 0.16005 0.16009 0.16019 0.16040 0.16063 0.16228 0.19015 0.20368 0.20993 0.21838 0.21959 0.22028 0.23040 0.24557 0.25106 0.25970 0.26805 0.28642 0.28730 0.29154 0.29600 0.29927 0.30357 0.31034 0.31921 0.32268 0.32324 0.32461 0.32544 0.32789 0.32892 0.33110 0.33171 0.33471 0.33659 0.33824 0.33953 0.33965 0.34003 0.34030 0.34049 0.34082 0.34110 0.34120 0.34168 0.34268 0.34407 0.35469 0.35783 0.37885 0.51206 0.59996 0.92656 1.26770 RFO step: Lambda=-2.24534163D-07. 1 2 3 0.00251758 0.00000204 0.00000000 0.00000115 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 R33 R34 R35 R36 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 A65 A66 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 2.62625 2.83721 2.36122 2.25282 2.97832 2.95029 2.94284 2.80214 2.87141 2.57787 2.94343 2.09294 2.08977 2.91508 2.09020 2.09388 2.07704 2.08509 2.08424 2.86130 2.08033 2.93233 2.09769 2.08698 2.08998 2.09201 2.08844 2.08877 2.08773 2.09001 2.89134 2.08170 2.08620 2.08966 2.08348 2.08546 2.02819 1.94554 1.86701 1.94789 1.96676 1.87065 1.86556 2.05463 2.05634 2.17137 1.97710 1.92193 1.91689 1.89028 1.89684 1.85665 1.95307 1.91422 1.89721 1.91542 1.92464 1.85673 1.92154 1.93555 1.90759 1.89423 1.90313 1.90140 2.22335 2.06755 1.99229 2.16333 1.93727 2.18169 1.95608 1.89638 1.94391 1.89400 1.91494 1.85499 1.93426 1.94438 1.93872 1.88216 1.88000 1.88173 1.93562 1.93483 1.93819 1.88906 1.88310 1.88096 1.93055 1.80359 1.89049 1.95990 1.94604 1.92721 1.91107 1.93524 1.93742 1.88714 1.88800 1.90368 3.19545 3.16962 -0.00505 3.09309 1.49326 -2.68892 -0.64438 2.17940 -1.00429 -1.94658 1.15291 0.08827 -3.09543 1.04617 -3.14035 -1.04382 -1.05332 1.04334 3.13987 -3.10081 -1.00414 1.09239 -1.62034 1.47725 0.52372 -2.66187 2.57421 -0.61138 1.42391 -0.69577 -2.73481 -1.67254 2.49096 0.45192 -3.13901 0.00323 -0.04259 3.09964 -3.08615 -0.95619 1.06719 -0.94878 1.18117 -3.07863 1.06139 -3.09184 -1.06846 1.07177 -1.02396 -3.12216 -1.05750 3.12995 1.03176 -3.09736 1.09009 -1.00810 -2.10797 2.08238 0.04487 1.03301 -1.05983 -3.09734 -3.08571 1.09849 -0.99200 -0.99148 -3.09046 1.10223 1.02842 -1.07056 3.12213 3.05799 -1.14429 0.97466 1.05309 3.13399 -1.03024 -1.12034 0.96056 3.07952 0.00001 0.00001 0.00005 -0.00007 0.00010 0.00007 -0.00002 -0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00006 -0.00006 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00006 0.00005 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00014 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00013 0.00005 -0.00007 0.00013 0.00011 -0.00022 -0.00001 0.00000 0.00005 0.00008 -0.00005 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0.00033 0.00013 0.00079 0.00079 0.00059 0.00023 -0.00011 -0.00023 -0.00057 -0.00026 -0.00032 -0.00026 -0.00017 -0.00022 -0.00016 -0.00020 -0.00026 -0.00020 -0.00011 -0.00010 -0.00011 -0.00007 -0.00006 -0.00007 -0.00012 -0.00010 -0.00011 -0.00359 -0.00369 -0.00370 -0.00326 -0.00336 -0.00337 0.00002 0.00003 0.00000 0.00019 0.00021 0.00018 0.00008 0.00009 0.00006 0.00040 0.00035 0.00034 0.00048 0.00042 0.00042 0.00027 0.00022 0.00021 0.00003 -0.00008 0.00003 -0.00002 0.00019 0.00020 -0.00001 -0.00007 -0.00003 -0.00002 0.00007 -0.00005 0.00006 0.00009 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00004 -0.00002 0.00012 0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00027 0.00012 -0.00017 0.00008 -0.00036 0.00005 -0.00005 0.00017 -0.00012 -0.00003 0.00004 0.00006 -0.00001 0.00004 -0.00010 -0.00003 -0.00003 0.00005 -0.00005 0.00008 -0.00002 0.00018 -0.00010 0.00006 -0.00010 -0.00002 -0.00002 0.00000 0.00011 -0.00011 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-0.00022 -0.00008 -0.00003 0.00003 0.00015 -0.00010 0.00005 0.00013 -0.00002 -0.00003 -0.00007 0.00001 0.00000 0.00000 -0.00005 0.00011 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00013 0.00035 0.00017 -0.00022 -0.00001 -0.00050 0.00020 -0.00012 0.00015 -0.00005 -0.00016 0.00019 0.00017 -0.00002 -0.00011 -0.00006 -0.00006 -0.00003 0.00005 -0.00008 0.00009 0.00003 0.00022 -0.00016 0.00011 -0.00011 -0.00004 -0.00003 0.00011 0.00009 -0.00020 -0.00029 0.00015 0.00012 -0.00009 0.00018 0.00011 -0.00012 -0.00006 -0.00002 0.00000 -0.00002 0.00008 0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00030 0.00003 -0.00010 0.00015 -0.00005 0.00025 0.00014 -0.00008 0.00002 0.00000 -0.00003 -0.00004 0.00004 -0.00122 -0.00020 -0.00063 0.00080 0.00085 0.00112 0.00200 0.00151 0.00232 0.00183 0.00255 0.00205 0.00025 0.00016 0.00010 -0.00021 -0.00030 -0.00037 -0.00014 -0.00023 -0.00029 0.00090 0.00045 0.00145 0.00100 0.00096 0.00051 -0.00193 -0.00192 -0.00206 -0.00140 -0.00140 -0.00153 -0.00016 0.00001 -0.00069 -0.00052 0.00026 0.00009 0.00014 0.00037 0.00021 0.00026 0.00023 0.00007 0.00012 -0.00011 -0.00010 -0.00010 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00157 -0.00147 -0.00162 -0.00173 -0.00164 -0.00179 0.00050 0.00052 0.00050 0.00059 0.00060 0.00059 0.00046 0.00048 0.00047 -0.00001 0.00002 -0.00008 0.00004 0.00008 -0.00002 -0.00037 -0.00034 -0.00044 2.62626 2.83727 2.36130 2.25274 2.97864 2.95060 2.94262 2.80205 2.87138 2.57790 2.94359 2.09284 2.08982 2.91521 2.09018 2.09385 2.07697 2.08509 2.08425 2.86130 2.08028 2.93244 2.09773 2.08697 2.08997 2.09200 2.08844 2.08876 2.08772 2.09000 2.89133 2.08170 2.08617 2.08968 2.08350 2.08543 2.02831 1.94589 1.86718 1.94767 1.96674 1.87016 1.86576 2.05451 2.05649 2.17132 1.97693 1.92212 1.91706 1.89026 1.89673 1.85659 1.95301 1.91419 1.89726 1.91534 1.92473 1.85676 1.92176 1.93539 1.90770 1.89413 1.90309 1.90138 2.22345 2.06764 1.99209 2.16305 1.93742 2.18181 1.95598 1.89657 1.94402 1.89388 1.91489 1.85497 1.93426 1.94436 1.93880 1.88217 1.87997 1.88170 1.93561 1.93483 1.93818 1.88905 1.88312 1.88098 1.93025 1.80362 1.89039 1.96005 1.94599 1.92747 1.91121 1.93515 1.93744 1.88713 1.88797 1.90363 3.19550 3.16840 -0.00525 3.09245 1.49406 -2.68807 -0.64327 2.18141 -1.00279 -1.94426 1.15474 0.09081 -3.09338 1.04642 -3.14019 -1.04372 -1.05354 1.04304 3.13951 -3.10094 -1.00437 1.09210 -1.61944 1.47769 0.52517 -2.66088 2.57518 -0.61088 1.42199 -0.69769 -2.73687 -1.67394 2.48956 0.45039 -3.13916 0.00324 -0.04328 3.09913 -3.08589 -0.95610 1.06734 -0.94841 1.18138 -3.07837 1.06162 -3.09177 -1.06834 1.07166 -1.02406 -3.12226 -1.05748 3.12999 1.03179 -3.09738 1.09008 -1.00811 -2.10953 2.08091 0.04325 1.03128 -1.06147 -3.09912 -3.08521 1.09901 -0.99149 -0.99089 -3.08986 1.10282 1.02889 -1.07008 3.12260 3.05798 -1.14427 0.97458 1.05313 3.13407 -1.03026 -1.12071 0.96022 3.07908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000023 0.008453 0.002518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.781295e-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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 10 15 10 13 5 8 10 13 6 9 7 17 18 12 19 20 21 22 23 11 24 14 25 26 27 28 29 30 31 32 16 33 34 35 36 37 1.3897 1.5014 1.2495 1.1921 1.5761 1.5612 1.5573 1.4828 1.5195 1.3642 1.5576 1.1075 1.1059 1.5426 1.1061 1.108 1.0991 1.1034 1.1029 1.5141 1.1009 1.5517 1.11 1.1044 1.106 1.107 1.1052 1.1053 1.1048 1.106 1.53 1.1016 1.104 1.1058 1.1025 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 5 5 5 8 8 10 4 4 6 5 5 5 7 7 17 6 6 6 12 12 19 4 4 4 21 21 22 5 5 11 1 1 2 9 9 9 14 14 25 7 7 7 27 27 28 11 11 11 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 8 10 13 10 13 13 6 9 9 7 17 18 17 18 18 12 19 20 19 20 20 21 22 23 22 23 23 11 24 24 2 4 4 14 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 116.2066 111.4713 106.972 111.6057 112.6868 107.1806 106.889 117.7218 117.8196 124.4104 113.2792 110.1186 109.8297 108.3052 108.681 106.3779 111.9027 109.6766 108.702 109.7453 110.2737 106.3827 110.0959 110.8986 109.2968 108.5316 109.0412 108.9423 127.3885 118.4618 114.1497 123.9498 110.9974 125.0016 112.0749 108.6546 111.3778 108.5184 109.7181 106.2832 110.8252 111.4048 111.0804 107.84 107.7162 107.8152 110.9028 110.8577 111.0504 108.235 107.8937 107.771 110.6122 103.338 108.3169 112.2941 111.4996 110.4212 109.4963 110.8809 111.0061 108.125 108.1743 109.0726 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 13 4 7 -1 183.086 -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 15 15 10 10 10 8 8 10 10 13 13 5 5 5 10 10 10 13 13 13 5 5 8 8 13 13 4 4 4 9 9 9 4 4 6 6 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 24 24 24 9 9 9 25 25 25 26 26 26 1 1 1 33 33 33 34 34 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 10 10 15 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 4 16 33 34 6 9 6 9 6 9 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 7 17 18 7 17 18 11 24 11 24 12 19 20 12 19 20 12 19 20 27 28 29 27 28 29 27 28 29 14 25 26 14 25 26 30 31 32 30 31 32 30 31 32 35 36 37 35 36 37 35 36 -0.2896 177.2207 85.5572 -154.0638 -36.9205 124.8707 -57.5416 -111.5307 66.057 5.0573 -177.355 59.9409 -179.9291 -59.8065 -60.351 59.779 179.9016 -177.6631 -57.5331 62.5895 -92.8388 84.64 30.0071 -152.5142 147.4915 -35.0297 81.5842 -39.8645 -156.6929 -95.8296 142.7216 25.8932 -179.8518 0.1849 -2.4403 177.5965 -176.8231 -54.7857 61.1456 -54.3612 67.6762 -176.3926 60.813 -177.1496 -61.2183 61.4078 -58.6688 -178.8865 -60.5903 179.3331 59.1154 -177.4658 62.4576 -57.76 -120.7776 119.3116 2.5711 59.187 -60.7238 -177.4643 -176.7981 62.9391 -56.8373 -56.8078 -177.0706 63.153 58.9243 -61.3385 178.8851 175.2098 -65.5632 55.844 60.3375 179.5645 -59.0284 -64.1909 55.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262959 0.000000 4.591049 3.584606 0.000000 2.387279 2.474771 2.626318 0.000000 3.158023 3.184314 3.528868 1.532374 0.000000 4.470224 3.816048 3.459068 2.592070 1.501320 0.000000 4.707051 3.388937 3.775477 3.273926 2.507072 1.538183 0.000000 2.661981 3.674292 3.393231 1.536128 2.542265 3.758833 4.723260 0.000000 3.206045 3.880295 4.817713 2.480982 1.342451 2.505093 3.416094 2.985987 0.000000 1.370519 1.205395 3.428655 1.548126 2.461879 3.490177 3.567392 2.549584 3.047086 0.000000 4.539922 5.064014 6.012530 3.905922 2.517150 3.022295 3.823293 4.421294 1.497762 4.406368 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2.839290 2.194499 6.075517 5.335091 5.489601 5.721341 1.105968 4.118277 6.899892 7.742503 8.518542 2.564504 3.195449 2.535565 3.110754 6.784550 6.682482 5.952116 6.290077 6.260540 4.989820 0.000000 7.076075 5.819391 5.292162 5.335177 4.262960 2.826797 2.202642 6.581102 4.984105 5.969935 4.888802 1.107047 5.112501 6.037277 7.993875 9.025235 3.083322 2.611366 3.110583 2.565815 7.053920 7.391616 6.454933 6.046547 5.328280 3.952190 1.788549 0.000000 6.951201 5.211989 5.105674 5.475375 4.757515 3.533821 2.197118 6.928352 5.612205 5.728729 5.791958 1.105156 5.066820 7.159066 7.637251 8.505149 3.777163 3.810732 2.529544 2.530074 7.476027 7.565318 7.025131 6.545670 6.025920 5.039528 1.785614 1.787610 0.000000 6.408585 7.299415 8.057431 5.927797 4.593027 5.007526 5.911768 6.063990 3.500582 6.521116 2.203061 6.785380 7.056904 1.105328 7.295192 8.729240 5.789593 4.300926 6.695933 5.474719 5.513375 7.130456 5.965649 3.846112 2.503579 2.532821 7.426200 6.335642 7.549928 0.000000 5.759493 6.693366 6.811709 4.836824 3.657818 4.146214 5.409275 4.728768 2.835026 5.765516 2.202074 6.314305 5.864954 1.104778 6.924757 8.209919 4.678229 3.542358 6.113583 5.301360 4.304549 5.798211 4.417155 3.229440 3.102149 2.547298 6.720667 5.979028 7.243309 1.790673 0.000000 5.139224 6.492471 7.440589 5.027991 4.044025 4.963177 6.001118 4.861502 2.791082 5.531094 2.205429 7.162181 6.340139 1.105987 6.045234 7.400695 5.684240 4.597382 6.542588 5.659932 4.102419 5.842620 4.909087 2.643195 2.547373 3.111552 7.706325 6.968944 7.958144 1.787785 1.785946 0.000000 2.056883 3.759363 6.684056 4.449656 4.946336 6.301822 6.484306 4.624846 4.499053 3.274263 5.470823 8.012590 5.637719 6.197820 1.101590 2.198474 6.939047 6.924424 6.075571 6.155997 4.046842 4.724316 5.667684 3.649080 5.158701 6.339846 8.487868 8.566736 8.356964 7.009774 6.783372 5.659447 0.000000 2.124788 2.453184 5.898579 4.059035 4.526869 5.597773 5.382883 4.806678 4.426563 2.573985 5.423061 6.832234 4.971642 6.530678 1.103970 2.190397 6.252197 6.346178 4.814840 5.040099 4.583583 4.944784 5.845171 3.956160 5.080894 6.043695 7.336018 7.510252 7.002221 7.313228 7.111633 6.282708 1.811328 0.000000 3.445911 4.139544 7.074057 5.614692 6.550355 7.725540 7.626232 5.883028 6.526445 4.195988 7.673791 9.037263 6.322765 8.561964 2.166362 1.105803 8.171377 8.569184 6.893020 7.455878 5.660118 5.550638 6.983916 5.829514 7.408905 8.396663 9.367065 9.815337 9.199021 9.419675 9.051434 8.107113 2.538164 2.552703 0.000000 2.801487 2.858267 5.420964 4.394887 5.555556 6.586568 6.480145 4.813437 5.880530 3.042295 7.201536 7.810190 4.806017 8.202564 2.181530 1.102529 6.862891 7.547327 5.630266 6.532507 4.908501 4.386478 5.873662 5.376528 7.145221 7.778238 7.988490 8.674197 8.007922 9.144269 8.528799 7.919640 3.111213 2.514202 1.787994 0.000000 2.726440 4.006914 6.213054 4.717494 5.874974 7.165452 7.396120 4.585843 5.919729 3.620421 7.230490 8.834911 5.442897 7.933831 2.183899 1.103576 7.456908 8.014763 6.712566 7.412302 4.376065 4.079486 5.650855 5.142874 7.202798 8.000176 9.024548 9.579702 9.193049 8.901595 8.243195 7.432563 2.551784 3.107849 1.789399 1.796836 0.000000 0.5386865 0.3734517 0.2879962 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= 196 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8823 LenP2D= 28572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.761909323395 -711.761639392327 0.000269931068 -712.015283286631 -0.253643894304 -711.264347899717 0.750935386914 -712.116895686287 -0.852547786570 -712.183132060400 -0.066236374113 -712.183986888676 -0.000854828276 -712.184033994418 -0.000047105742 -712.184040536720 -0.000006542302 -712.184187894003 -0.000147357283 -712.184187702970 0.000000191032 -712.184188338472 -0.000000635502 -712.184188446160 -0.000000107688 -712.184188515247 -0.000000069087 -712.184188517693 -0.000000002446 -712.184188517756 -0.000000000063 -712.184188517758 -0.000000000002 -712.184188518 17 7.093734854265e+02 -3.965632014132e+03 1.390547928256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45205811e+00 1.48639171e+00 -1.10952486e-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 32 33 34 35 36 37 8 8 7 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 1 1 1 1 0.001671100 0.008811834 -0.016250142 -0.018951037 -0.031933383 0.058015406 -0.055409723 -0.065789782 -0.006788717 0.004074838 -0.009778458 -0.001146322 -0.012372904 -0.005414548 -0.004316832 -0.007876874 0.007495802 -0.004584581 0.002160569 -0.006186097 0.005169828 0.008972744 0.003169153 -0.013078175 0.007585831 0.011960373 -0.000783280 0.010367539 0.022186153 -0.046533920 -0.007735625 0.003979304 0.006698753 -0.002897179 -0.003155485 0.004770649 0.049923017 0.062083314 0.007815177 0.000356010 0.006145136 -0.001414265 0.005938585 0.009383667 0.000848435 0.000617336 -0.011439952 0.002770937 0.002029854 -0.003203413 0.002196172 0.001872468 -0.004194030 0.002565702 -0.002640255 0.002813019 -0.000601244 0.000509110 0.001466268 -0.000864525 -0.001538164 0.000145872 0.001493008 0.000958963 -0.004557351 0.000131925 -0.004841131 0.000534228 -0.000905400 0.002970336 -0.002070035 -0.000022113 0.000306989 0.002100597 -0.000836964 0.005331473 0.000927893 0.000119521 -0.001938426 -0.003882101 -0.003981703 -0.003205691 0.007011467 -0.000993936 -0.000524889 -0.001530451 0.005848062 -0.001789456 0.005563202 0.001673683 -0.001616572 -0.001552049 -0.005354893 0.006628081 -0.000641998 0.000983633 0.003202490 -0.002912696 0.006249433 0.002431285 -0.000773052 0.001222023 0.004797561 0.001075025 0.003184249 -0.001317189 0.000575758 0.001543757 0.001948934 0.001586814 -0.004843343 0.065789782 0.014613160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -712.197915163731 -712.198044394948 -0.000129231217 -712.198044018958 0.000000375990 -712.198233853862 -0.000189834904 -712.198228114163 0.000005739699 -712.198234366505 -0.000006252342 -712.198234477130 -0.000000110625 -712.198234543997 -0.000000066867 -712.198234544684 -0.000000000687 -712.198234545041 -0.000000000356 -712.198234545082 -0.000000000041 -712.198234545120 -0.000000000039 -712.198234545 12 7.084850494429e+02 -3.924045916929e+03 1.370347362233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819254 -18.771370 -14.013953 -10.043550 -9.977484 -9.967720 -9.947706 -9.926850 -9.906731 -9.906043 -9.905848 -9.901992 -9.898015 -9.891725 -9.887100 -9.875778 -1.020879 -0.943390 -0.838807 -0.779130 -0.728404 -0.707840 -0.702599 -0.661025 -0.620679 -0.613760 -0.598194 -0.563297 -0.530879 -0.518480 -0.483263 -0.477815 -0.455068 -0.426943 -0.422099 -0.412629 -0.405897 -0.397329 -0.389554 -0.379028 -0.368923 -0.361736 -0.357714 -0.353261 -0.348247 -0.345268 -0.337274 -0.335256 -0.323478 -0.312235 -0.308520 -0.307783 -0.299032 -0.295646 -0.295216 -0.289802 -0.279051 -0.275815 -0.266052 -0.241765 -0.213925 -0.062030 -0.033282 -0.010643 -0.006708 0.039770 0.073996 0.075294 0.084505 0.090726 0.096910 0.103257 0.104245 0.111974 0.124349 0.131517 0.136667 0.142257 0.145293 0.151589 0.155935 0.160088 0.164699 0.169073 0.171545 0.175966 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13240 0.85926 0.94914 0.90991 0.99353 1.23406 1.18690 0.16915 0.44947 0.39132 1.13253 0.85912 0.97702 0.85655 1.28341 1.02838 1.06439 0.43242 0.33147 0.24887 1.16044 0.82960 0.95241 0.75990 0.92656 0.95539 0.82655 0.19215 0.18215 0.22414 1.17434 0.81378 0.72725 0.62259 0.85353 0.86107 0.88618 0.01179 0.04291 -0.00691 1.17447 0.81383 0.75092 0.42717 0.89067 0.85113 0.79892 -0.23659 -0.08360 0.16794 1.17426 0.81412 0.71797 0.73765 0.86378 0.93153 0.88039 0.13880 0.21660 0.11710 1.17431 0.81426 0.72527 0.62145 0.87466 0.92929 0.84472 0.09207 0.20103 0.09590 1.17426 0.81424 0.72734 0.71972 0.92571 0.94393 0.83383 0.20451 0.22537 0.12659 1.17442 0.81402 0.74756 0.55504 0.91995 0.89933 0.77201 0.17788 0.00499 0.22969 1.17465 0.81383 0.80271 0.27203 0.81676 0.75135 0.86011 0.03571 0.14344 0.08856 1.17426 0.81422 0.72230 0.65938 0.92737 0.85845 0.88546 0.18759 0.10100 0.13524 1.17426 0.81436 0.72523 0.68477 0.86723 0.91662 0.91790 0.13682 0.22312 0.23215 1.17464 0.81357 0.78224 0.36082 0.85211 0.87358 0.77998 0.19055 0.17312 0.22402 1.17427 0.81438 0.72678 0.67895 0.91910 0.89145 0.88513 0.22851 0.18102 0.17032 1.17446 0.81418 0.75198 0.60909 0.79090 0.93133 0.84771 0.09155 0.11713 0.13515 1.17422 0.81440 0.72770 0.67693 0.92018 0.87046 0.92975 0.20355 0.13063 0.21412 0.51143 0.26032 0.51444 0.27432 0.51243 0.23681 0.51409 0.28436 0.51001 0.24383 0.50940 0.26131 0.50867 0.25917 0.51513 0.25113 0.51032 0.27917 0.51559 0.26740 0.51009 0.26697 0.51126 0.28530 0.51089 0.26607 0.51090 0.26891 0.51030 0.26629 0.51098 0.27686 0.51601 0.26045 0.51005 0.25097 0.50652 0.27295 0.50786 0.23624 0.50842 0.26394 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 37 O O N 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 H H H H -0.275154 -0.214160 -0.009294 0.013479 0.445137 -0.592199 -0.372961 -0.695501 -0.294901 0.240839 -0.465273 -0.692468 -0.224629 -0.669931 -0.263483 -0.661943 0.228254 0.211240 0.250761 0.201546 0.246157 0.229292 0.232165 0.233737 0.210513 0.217005 0.222937 0.203439 0.223041 0.220186 0.223416 0.212162 0.223539 0.238982 0.220534 0.255900 0.227638 0.00000 1.49956253e+00 1.56983979e+00 -1.19927512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8115 3.9901 -0.3048 5.5265 -88.1246 -103.6537 -98.6775 -8.8312 0.5979 0.7009 8.6940 -6.8351 -1.8589 -8.8312 0.5979 0.7009 13.7813 -16.9342 -31.6234 7.0978 -18.9141 12.6863 -10.0973 -16.2035 -2.9668 4.9658 -2572.1241 -2300.4986 -897.7014 190.0737 145.3441 196.2992 77.0952 70.6496 90.0224 -845.5878 -592.2132 -553.6323 -2.5489 5.5511 81.6339 0 -712.1982345 4.713E-9 3.556E-5 6.4637998,-5.0817388,-1.382061,-6.5657528,0.4445181,0.5211146 C01 [X(C13H21N1O2)] 1.4995625 1.5698398 -0.1199275 @ 0.000017759 -0.000056398 0.000032249 0.000014197 -0.000018479 0.000044787 0.000078162 0.000023664 0.000052224 0.000075210 -0.000091314 0.000173986 -0.000048383 0.000037399 0.000013514 0.000029247 -0.000022266 -0.000058442 0.000029211 -0.000001997 0.000032675 -0.000000870 -0.000011512 -0.000047217 -0.000014761 -0.000005945 -0.000001849 -0.000043579 0.000040519 -0.000115174 -0.000014263 -0.000044919 0.000020236 -0.000012677 -0.000009199 -0.000001178 -0.000081033 0.000032467 -0.000144910 0.000010193 0.000014918 -0.000014463 0.000048857 0.000055262 0.000042638 0.000005618 0.000049704 -0.000011297 -0.000001452 0.000037389 0.000015012 -0.000021506 0.000019093 0.000006404 0.000001890 -0.000001569 -0.000007770 0.000001011 -0.000011542 -0.000003286 -0.000005294 -0.000021905 -0.000021948 0.000010633 -0.000000564 -0.000004474 0.000005254 0.000007548 -0.000013545 -0.000008689 0.000025356 0.000010800 -0.000005883 0.000019275 0.000014210 -0.000003119 0.000003021 0.000001436 -0.000005933 -0.000008928 -0.000002426 -0.000001856 -0.000007675 0.000002848 -0.000010542 -0.000010689 0.000001264 -0.000002626 0.000002945 0.000007051 -0.000006696 0.000005423 0.000002562 -0.000003424 -0.000000770 0.000002184 -0.000009019 0.000005869 -0.000006800 -0.000014794 -0.000017078 -0.000011922 0.000002432 -0.000018267 -0.000003897 -0.000010017 -0.000013108 -0.000005288 -0.000003258 -0.000005728 -0.000000197 202.1445999999999 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000278372 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7039.inp" -scrdir="/scratch/" chk=000278372-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 000278372 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 16 16 14 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000225 0.000058 0.110412 0.028452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.476361e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.0152527312 202 468 202 61 61 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 37 37 37 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 0 202.1445999999999 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330711 0.000000 4.676690 3.585261 0.000000 2.430544 2.493722 2.673763 0.000000 3.236715 3.241407 3.585369 1.576060 0.000000 4.594917 3.934140 3.497433 2.649684 1.519486 0.000000 4.954586 3.629005 3.831857 3.411158 2.570153 1.557597 0.000000 2.753785 3.743054 3.440503 1.561227 2.592821 3.781800 4.844998 0.000000 3.228265 3.897856 4.896018 2.520243 1.364152 2.551962 3.476432 3.071892 0.000000 1.389750 1.249504 3.477919 1.557284 2.518330 3.604440 3.805141 2.595768 3.054487 0.000000 4.571903 5.139399 6.145920 3.982333 2.581073 3.143089 3.928692 4.501715 1.514135 4.458913 0.000000 6.466006 4.966114 4.475967 4.747917 3.931701 2.568714 1.542593 6.110154 4.845833 5.257124 5.058551 0.000000 3.603062 2.828129 1.192142 1.482826 2.530574 2.831645 3.365039 2.450275 3.780179 2.442464 5.110890 4.369476 0.000000 5.434236 6.415882 7.105892 4.902036 3.660183 4.279793 5.319498 4.964648 2.542918 5.553195 1.551723 6.338909 6.074032 0.000000 1.501389 2.768067 5.814139 3.828427 4.519268 5.777163 5.837326 4.228966 4.373646 2.455292 5.511517 7.334876 4.842055 6.426717 0.000000 2.492499 3.328639 6.057213 4.571791 5.606566 6.805027 6.825163 4.802220 5.677407 3.220457 6.930322 8.250924 5.279604 7.810464 1.530029 0.000000 5.062600 4.315076 2.831483 2.781446 2.166373 1.107534 2.176321 3.741727 3.368500 3.980963 4.082718 2.748657 2.459196 5.022470 6.336450 7.187859 0.000000 5.358143 4.924456 4.496711 3.549606 2.161433 1.105861 2.180014 4.458591 2.710601 4.529476 2.760812 2.805337 3.862608 3.734500 6.531766 7.673453 1.772080 0.000000 4.502407 2.792230 3.238498 3.100314 2.785693 2.193109 1.106085 4.635554 3.828081 3.220980 4.586796 2.180799 2.847278 6.001981 5.288405 6.100521 2.558739 3.095055 0.000000 4.916748 3.747712 4.769637 3.850887 2.820113 2.181889 1.108036 5.270508 3.315733 3.956144 3.498174 2.189033 4.143520 4.996159 5.617734 6.756854 3.085587 2.505979 1.772716 0.000000 2.498629 4.093342 4.481013 2.196518 2.833565 4.234031 5.308332 1.099122 2.790541 2.848093 4.131146 6.671598 3.412342 4.413539 3.905604 4.648000 4.422091 4.756623 5.193849 5.530527 0.000000 2.928530 3.892498 3.463595 2.209943 3.556255 4.665425 5.579251 1.103379 4.096639 2.857678 5.559632 6.812213 2.688356 6.027425 4.245766 4.456774 4.505239 5.440866 5.187366 6.059999 1.787849 0.000000 3.822622 4.610012 3.500635 2.189053 2.821715 3.724486 5.010275 1.102934 3.371929 3.538599 4.624602 6.098913 2.705524 4.891420 5.311690 5.900231 3.473107 4.247664 4.961822 5.551979 1.793188 1.795549 0.000000 2.592720 3.910801 5.286886 2.658692 2.122307 3.532864 4.387803 2.831866 1.100862 2.897042 2.206445 5.831494 4.106228 2.843890 3.696472 5.005033 4.244080 3.792949 4.548708 4.194753 2.208485 3.745636 3.353811 0.000000 4.641873 5.210031 6.801803 4.549504 3.267067 3.865517 4.296852 5.173699 2.144770 4.666521 1.110049 5.462791 5.738252 2.175824 5.300029 6.797342 4.900229 3.578389 4.881578 3.607269 4.707420 6.162991 5.472538 2.542122 0.000000 5.285393 5.424443 6.078976 4.304281 2.746004 2.721540 3.406777 5.017626 2.175165 4.906867 1.104383 4.286488 5.177764 2.187208 6.250662 7.634456 3.669683 2.052229 4.267192 3.001794 4.854008 6.087622 5.008930 3.119906 1.771816 0.000000 6.775183 5.229173 3.954254 4.808714 4.235234 2.839290 2.194499 6.075517 5.335092 5.489601 5.721341 1.105968 4.118277 6.899892 7.742503 8.518542 2.564504 3.195448 2.535564 3.110753 6.784550 6.682482 5.952116 6.290077 6.260539 4.989820 0.000000 7.076075 5.819391 5.292162 5.335177 4.262960 2.826797 2.202642 6.581102 4.984106 5.969935 4.888802 1.107047 5.112501 6.037277 7.993875 9.025235 3.083322 2.611366 3.110583 2.565815 7.053920 7.391616 6.454932 6.046546 5.328280 3.952190 1.788548 0.000000 6.951201 5.211989 5.105674 5.475375 4.757515 3.533820 2.197118 6.928352 5.612206 5.728729 5.791958 1.105156 5.066820 7.159066 7.637252 8.505149 3.777163 3.810732 2.529544 2.530074 7.476027 7.565318 7.025131 6.545670 6.025920 5.039528 1.785613 1.787611 0.000000 6.408585 7.299415 8.057432 5.927797 4.593027 5.007527 5.911768 6.063991 3.500582 6.521116 2.203061 6.785381 7.056905 1.105328 7.295192 8.729240 5.789594 4.300927 6.695934 5.474719 5.513376 7.130457 5.965650 3.846112 2.503579 2.532822 7.426201 6.335643 7.549929 0.000000 5.759493 6.693366 6.811710 4.836825 3.657818 4.146214 5.409275 4.728768 2.835026 5.765516 2.202074 6.314305 5.864955 1.104777 6.924757 8.209919 4.678230 3.542359 6.113583 5.301360 4.304549 5.798212 4.417155 3.229441 3.102149 2.547298 6.720667 5.979028 7.243310 1.790673 0.000000 5.139225 6.492471 7.440589 5.027991 4.044025 4.963178 6.001119 4.861503 2.791081 5.531095 2.205429 7.162182 6.340140 1.105987 6.045234 7.400695 5.684240 4.597383 6.542588 5.659932 4.102420 5.842620 4.909088 2.643196 2.547373 3.111552 7.706326 6.968945 7.958145 1.787785 1.785946 0.000000 2.056883 3.759362 6.684056 4.449656 4.946337 6.301823 6.484307 4.624847 4.499054 3.274264 5.470824 8.012590 5.637719 6.197820 1.101590 2.198474 6.939047 6.924425 6.075571 6.155998 4.046843 4.724317 5.667685 3.649081 5.158701 6.339846 8.487868 8.566737 8.356965 7.009775 6.783372 5.659447 0.000000 2.124788 2.453183 5.898579 4.059034 4.526869 5.597773 5.382883 4.806678 4.426563 2.573985 5.423061 6.832233 4.971642 6.530678 1.103970 2.190397 6.252197 6.346178 4.814840 5.040099 4.583584 4.944784 5.845171 3.956160 5.080894 6.043694 7.336018 7.510252 7.002221 7.313228 7.111633 6.282708 1.811328 0.000000 3.445911 4.139544 7.074057 5.614692 6.550355 7.725540 7.626232 5.883028 6.526445 4.195988 7.673791 9.037262 6.322765 8.561964 2.166361 1.105803 8.171376 8.569184 6.893020 7.455878 5.660118 5.550638 6.983916 5.829513 7.408905 8.396662 9.367065 9.815336 9.199020 9.419674 9.051433 8.107113 2.538163 2.552703 0.000000 2.801487 2.858266 5.420963 4.394887 5.555556 6.586568 6.480145 4.813437 5.880529 3.042295 7.201536 7.810189 4.806017 8.202563 2.181530 1.102529 6.862890 7.547327 5.630266 6.532507 4.908500 4.386477 5.873662 5.376528 7.145221 7.778238 7.988490 8.674196 8.007922 9.144269 8.528799 7.919640 3.111212 2.514202 1.787994 0.000000 2.726440 4.006914 6.213054 4.717494 5.874974 7.165453 7.396120 4.585843 5.919729 3.620421 7.230491 8.834911 5.442897 7.933831 2.183900 1.103576 7.456908 8.014763 6.712566 7.412303 4.376065 4.079486 5.650855 5.142874 7.202798 8.000176 9.024548 9.579702 9.193049 8.901595 8.243195 7.432563 2.551785 3.107850 1.789399 1.796835 0.000000 C13H21NO2 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 0 202.1445999999999 AuxInfo=1/0/N:14,12,16,8,11,7,15,9,6,13,5,10,4,3,2,1/CRV:8.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CC3CCCC3C3CCC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4;s5;s1s2s4;s9;s7;s3s4;s11;s1;s15;s6;s6;s7;s7;s8;s8;s8;s9;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5386864 0.3734517 0.2879962 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= 9591 NPrTT= 47985 LenC2= 8823 LenP2D= 28572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.14D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.785625697316 -711.715449370304 0.070176327012 -711.985994775534 -0.270545405231 -712.049223517505 -0.063228741971 -712.188095012863 -0.138871495358 -712.196003361615 -0.007908348751 -712.197652457487 -0.001649095873 -712.198103327869 -0.000450870381 -712.198133657272 -0.000030329403 -712.198137768428 -0.000004111156 -712.198203469458 -0.000065701031 -712.198203841803 -0.000000372345 -712.198203734436 0.000000107367 -712.198203876575 -0.000000142139 -712.198203898693 -0.000000022118 -712.198203899510 -0.000000000817 -712.198203899593 -0.000000000083 -712.198203899602 -0.000000000009 -712.198203899597 0.000000000005 -712.198203900 19 7.084852349611e+02 -3.924046299747e+03 1.370347608155e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390149. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 2.56D+02 6.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.27D+02 2.54D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 5.16D-01 8.06D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 2.27D-04 1.17D-03. 53 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 1.32D-08 1.34D-05. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 8.12D-13 9.06D-08. 1 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.82D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 501 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.853 -4.203 172.498 -0.740 -4.940 125.894 221.111 -15.736 321.780 2.902 -11.842 209.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2531.100S 2018-03-25T14:06:49.000+02:00 -18.81924 -18.77136 -14.01395 -10.04354 -9.97748 -9.96772 -9.94770 -9.92684 -9.90673 -9.90605 -9.90585 -9.90200 -9.89801 -9.89173 -9.88710 -9.87577 -1.02087 -0.94338 -0.83880 -0.77913 -0.72841 -0.70784 -0.70260 -0.66102 -0.62068 -0.61376 -0.59819 -0.56329 -0.53088 -0.51848 -0.48326 -0.47781 -0.45507 -0.42694 -0.42209 -0.41262 -0.40590 -0.39733 -0.38956 -0.37902 -0.36892 -0.36174 -0.35771 -0.35326 -0.34825 -0.34527 -0.33728 -0.33526 -0.32348 -0.31223 -0.30852 -0.30778 -0.29903 -0.29564 -0.29522 -0.28980 -0.27905 -0.27581 -0.26605 -0.24176 -0.21392 -0.06202 -0.03329 -0.01064 -0.00671 0.03978 0.07400 0.07533 0.08451 0.09073 0.09693 0.10326 0.10425 0.11198 0.12436 0.13151 0.13667 0.14225 0.14530 0.15159 0.15593 0.16008 0.16470 0.16907 0.17155 0.17596 0.17838 0.18022 0.18386 0.18730 0.19237 0.19446 0.20344 0.22078 0.22286 0.22733 0.23350 0.24022 0.24625 0.25092 0.26016 0.26282 0.26509 0.27171 0.27864 0.28241 0.28942 0.29642 0.30735 0.31456 0.31806 0.33018 0.33594 0.34994 0.35820 0.36419 0.36842 0.37018 0.38672 0.41156 0.41510 0.42305 0.43336 0.43793 0.44585 0.46345 0.47344 0.47550 0.48909 0.50152 0.52028 0.52526 0.54491 0.56600 0.57516 0.59137 0.59662 0.60479 0.64090 0.66425 0.67252 0.70196 0.75609 0.76602 0.77550 0.80343 0.81597 0.82597 0.85216 0.87332 0.87863 0.89112 0.91184 0.93014 0.94033 0.97393 0.99931 1.00604 1.02858 1.04530 1.05032 1.06518 1.07234 1.07332 1.07644 1.08375 1.09671 1.10323 1.10976 1.11809 1.12177 1.14323 1.15344 1.17431 1.19146 1.23303 1.24746 1.27105 1.30634 1.33978 1.37254 1.39126 1.43175 1.47672 1.70110 1.77231 22.36696 22.47428 22.50325 22.54996 22.55680 22.57904 22.60571 22.61068 22.65280 22.65970 22.68057 22.69487 22.75304 31.50321 41.50436 41.56394 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 37 O O N 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 H H H H -0.275263 -0.214284 -0.009320 0.013481 0.445435 -0.592045 -0.372897 -0.695614 -0.295438 0.241027 -0.465211 -0.692504 -0.224600 -0.669922 -0.263436 -0.661939 0.228254 0.211211 0.250744 0.201529 0.246181 0.229298 0.232186 0.233879 0.210528 0.217006 0.222947 0.203434 0.223027 0.220180 0.223413 0.212171 0.223535 0.238944 0.220537 0.255891 0.227637 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 O O N C C C C C C C C C C C C C -0.275263 -0.214284 -0.009320 0.013481 0.445435 -0.152580 0.079377 0.012051 -0.061559 0.241027 -0.037678 -0.043097 -0.224600 -0.014158 0.199042 0.042126 0.00000 -4.33773616e-01 2.09977146e+00 -3.61575558e-01 1.56852889e+02 -4.20348913e+00 1.72498433e+02 -7.39985307e-01 -4.94002839e+00 1.25894481e+02 -2.2919 -0.0008 -0.0006 -0.0005 5.9620 10.4197 19.3554 28.5060 42.9000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2491 28.4117 42.7360 46.5101 60.7957 83.9407 90.7505 102.8497 123.4904 138.2157 157.0339 182.0636 201.1931 206.6354 225.8919 231.5254 244.5396 255.3268 282.2024 318.4097 340.4464 359.9518 390.5157 421.8692 431.1049 465.9501 473.3819 566.3086 579.8096 660.6895 692.6946 725.8444 745.4880 781.1885 795.6478 817.1982 846.7124 871.0087 877.8927 895.6869 897.9746 926.4141 1006.3623 1015.0317 1034.3493 1055.1898 1063.1004 1068.5461 1088.3613 1092.3665 1098.1912 1113.8098 1146.5640 1156.4917 1182.6201 1205.8431 1235.3061 1252.9288 1273.6618 1276.9808 1293.5564 1307.7357 1342.9051 1353.5612 1363.5261 1386.4900 1386.8890 1393.2999 1394.7436 1456.9159 1460.4181 1461.9684 1463.0686 1472.7010 1473.5081 1475.3492 1476.6839 1480.0530 1484.0081 1484.8347 1495.4819 1624.4714 1661.2066 2196.0194 2969.2480 2971.9400 2978.7873 2981.0763 2991.7213 2995.4855 3007.4164 3029.0177 3032.4081 3044.0366 3050.0701 3071.9479 3076.1266 3076.5126 3082.8267 3090.2401 3090.9527 3096.6274 3104.3989 3122.2810 3134.9990 3.5521 2.9347 3.4429 3.5087 2.8831 1.7782 5.1763 3.2847 4.2343 4.3054 3.1609 2.4528 1.4904 1.8937 1.2358 1.2333 1.5044 1.9247 2.5361 3.1145 3.0906 2.3680 5.2503 3.7101 5.6304 3.7480 3.5205 5.3046 4.2370 3.6984 4.6138 2.9748 1.1793 1.3655 2.2231 1.6338 2.7071 1.4729 1.4849 1.9187 1.5775 1.9450 2.4759 2.2827 2.3281 2.7450 3.4223 1.7239 2.6489 2.2133 2.2418 1.8459 2.7488 1.6869 2.4788 3.4185 1.3430 1.2023 1.2779 1.1195 1.1142 1.4081 1.3628 1.2636 1.4710 1.2108 1.2124 1.2147 1.1931 1.0964 1.0862 1.0494 1.0440 1.0525 1.0514 1.0438 1.0508 1.0535 1.0686 1.0517 1.0950 10.2651 7.4033 12.6550 1.0659 1.0358 1.0355 1.0615 1.0611 1.0362 1.0353 1.0976 1.0593 1.0940 1.0995 1.1004 1.0998 1.0989 1.0995 1.0975 1.0911 1.1036 1.1015 1.1063 1.0999 0.0008 0.0014 0.0037 0.0045 0.0063 0.0074 0.0251 0.0205 0.0380 0.0485 0.0459 0.0479 0.0355 0.0476 0.0372 0.0390 0.0530 0.0739 0.1190 0.1860 0.2111 0.1808 0.4717 0.3890 0.6165 0.4794 0.4648 1.0023 0.8392 0.9512 1.3044 0.9234 0.3862 0.4910 0.8292 0.6429 1.1435 0.6584 0.6742 0.9069 0.7494 0.9835 1.4774 1.3857 1.4675 1.8007 2.2789 1.1597 1.8487 1.5560 1.5930 1.3492 2.1291 1.3293 2.0426 2.9286 1.2074 1.1120 1.2214 1.0756 1.0985 1.4188 1.4480 1.3640 1.6114 1.3713 1.3740 1.3894 1.3674 1.3712 1.3649 1.3215 1.3167 1.3449 1.3450 1.3386 1.3500 1.3596 1.3865 1.3661 1.4429 15.9601 12.0372 35.9571 5.5370 5.3904 5.4134 5.5580 5.5954 5.4783 5.5171 5.9335 5.7390 5.9726 6.0267 6.1182 6.1318 6.1280 6.1566 6.1749 6.1416 6.2348 6.2546 6.3540 6.3692 1.0125 0.7081 0.6818 0.3444 0.0770 0.2709 1.3283 1.1296 0.4123 2.4936 1.8535 1.0867 1.2464 2.3510 0.0813 0.4139 0.4013 0.2420 0.1367 14.2059 1.0643 0.5710 0.6123 3.4244 5.0070 0.6409 1.9809 1.4376 6.2440 14.1462 9.4819 5.4785 3.3570 7.7547 4.6594 5.5039 0.4311 0.6695 7.0909 3.8259 16.8947 12.4992 29.2305 5.0592 4.7493 1.8237 166.1961 4.6835 125.2483 8.5675 15.9811 19.0274 98.0754 4.0138 7.7367 52.9274 1.8932 3.5829 0.5326 4.7081 1.5867 0.5873 0.8711 0.8992 6.8926 13.5897 11.1922 25.4299 10.7260 13.7284 3.9802 12.6630 12.7208 2.7960 15.4303 13.6815 10.4591 6.3848 10.1218 14.8492 20.2729 147.8810 0.4590 6.6145 25.7934 38.8120 40.2454 3.0624 41.4478 17.0825 16.1535 3.5264 24.4587 4.5437 4.0530 55.5572 28.2249 60.1438 39.8594 31.7565 40.7732 0.9873 21.3031 27.1258 11.1627 8 8 7 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 1 1 1 1 0.01 -0.03 -0.06 0.01 -0.09 0.07 0.05 0.07 0.14 -0.01 0.03 0.03 -0.02 0.03 0.01 -0.04 0.02 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