Gaussian 09 GINC-KIMIK2070 CBGUSER 000228354 EM64L-G09RevD.01 6-Jan-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 166.11579999999998 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19028.inp" -scrdir="/scratch/" chk=000228354.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 000228354 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 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 9 5 6 9 7 10 11 8 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2217 1.4802 1.4823 1.3968 1.4984 1.4932 1.493 1.489 1.4919 1.492 1.5472 1.112 1.1144 1.5465 1.109 1.1191 1.1112 1.1093 1.1146 1.1114 1.1005 1.1013 1.0998 1.1026 1.1026 1.0995 1.1021 1.1 1.1017 1.1027 1.1008 1.1031 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 7 7 10 8 8 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 5 5 18 4 4 4 6 6 20 1 1 2 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 9 9 10 11 11 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 2 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.3004 121.294 120.3473 111.0615 110.881 110.2907 111.9931 112.2887 110.7077 110.8171 109.7751 110.1831 110.4587 109.6673 105.823 110.7838 109.8323 108.3087 110.936 109.7781 107.0958 107.1388 109.9891 113.8208 109.4136 110.5132 105.9372 115.8048 107.5119 107.3943 109.4835 110.2352 105.9236 120.8294 123.7403 115.4301 109.3454 114.9937 108.7361 108.3433 106.9253 108.1986 108.8942 115.0544 109.0472 108.1895 106.7962 108.5481 115.1869 108.6982 109.2481 108.3931 107.847 107.182 109.4777 108.2837 115.195 107.0047 108.5706 108.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 14 15 7 14 15 8 16 17 8 16 17 1 22 1 22 5 18 19 5 18 19 23 24 25 23 24 25 26 27 28 26 27 28 6 20 21 6 20 21 29 30 31 29 30 31 32 33 34 32 33 34 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 21 -89.0703 33.2109 149.3705 88.1636 -149.5553 -33.3957 -79.7709 43.1293 159.7773 102.9681 -134.1317 -17.4837 -177.0159 3.1007 0.1618 -179.7216 -86.3503 154.8138 36.1294 150.6497 31.8138 -86.8706 58.1209 -63.9975 174.5374 -178.5399 59.3417 -62.1234 -177.7158 60.6695 -61.5301 58.84 -62.7746 175.0258 65.7509 -57.0041 -170.6024 -59.5379 177.7071 64.1088 -67.0319 171.1462 54.4979 59.1229 -62.6991 -179.3474 -53.1859 -169.5167 69.4781 -179.1755 64.4937 -56.5115 -173.0637 -53.8564 62.4201 65.0545 -175.7381 -59.4616 -51.2019 68.0055 -175.718 -170.744 -49.0352 67.1058 66.9976 -171.2936 -55.1526 -51.1702 70.5386 -173.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6651 LenP2D= 21787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.73D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00229 0.00241 0.00437 0.00466 0.00475 0.00478 0.00515 0.00554 0.00582 0.00893 0.01241 0.01732 0.01980 0.03756 0.04078 0.04165 0.04721 0.05208 0.05331 0.05381 0.05486 0.06704 0.06753 0.06841 0.06886 0.07140 0.07272 0.07316 0.07318 0.07720 0.08949 0.09219 0.09515 0.09604 0.12515 0.12586 0.12915 0.13161 0.15194 0.15630 0.15995 0.16000 0.16000 0.16000 0.16002 0.16012 0.16041 0.16054 0.16078 0.16110 0.16235 0.18473 0.19084 0.19395 0.19761 0.21038 0.22026 0.22354 0.23502 0.24446 0.24822 0.26003 0.27132 0.28193 0.30332 0.31831 0.31937 0.32132 0.32193 0.32488 0.32513 0.32647 0.32727 0.32768 0.33227 0.33332 0.33365 0.33394 0.33405 0.33435 0.33479 0.33491 0.33529 0.33584 0.33653 0.33690 0.33722 0.33760 0.33991 0.34289 0.34395 0.35211 0.36614 0.46232 0.85639 RFO step: Lambda=-3.96630595D-08. 1 2 0.00128043 0.00000055 0.00000033 0.00000013 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 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 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 2.39165 2.78943 2.79333 2.61448 2.79546 2.79218 2.79335 2.78181 2.78372 2.77879 2.92869 2.08930 2.08795 2.95901 2.08917 2.08683 2.08982 2.11848 2.08986 2.09516 2.10742 2.08550 2.11692 2.08701 2.08802 2.11537 2.08652 2.11327 2.09025 2.08657 2.08945 2.09011 2.11624 2.09006 2.10936 2.08376 1.97720 1.96947 1.94909 2.01165 2.01708 1.98769 1.96188 1.89851 1.91371 1.92624 1.89363 1.86752 1.94512 1.89776 1.87928 1.93236 1.90960 1.89840 1.94995 1.89301 1.95951 1.88438 1.91104 1.86228 2.02235 1.89385 1.88992 1.87727 1.90142 1.87390 2.17991 2.14302 1.96025 1.93173 1.97177 1.91081 1.88522 1.87586 1.88543 1.91107 1.98138 1.91628 1.88203 1.88338 1.88698 1.99505 1.91089 1.91121 1.87628 1.88043 1.88687 1.91371 1.91064 1.99919 1.88103 1.88423 1.87121 -1.47183 0.66676 2.70353 1.67022 -2.47438 -0.43761 -1.59325 0.54151 2.59559 1.54789 -2.60053 -0.54645 -3.11744 0.02609 0.02460 -3.11505 -1.33511 2.87311 0.81968 2.71161 0.63664 -1.41678 0.99185 -1.12471 3.05655 -3.04436 1.12227 -0.97966 -3.04069 1.13834 -0.97591 0.99143 -1.11272 3.05621 1.18311 -0.92982 -2.95858 -1.19451 2.97574 0.94698 -1.31618 2.86116 0.79526 1.07425 -1.03160 -3.09750 -0.83678 -2.89692 1.28434 3.05839 0.99825 -1.10368 3.10012 -1.10299 0.91815 0.97726 3.05733 -1.20471 -1.06373 1.01634 3.03748 -3.13868 -1.01688 1.00908 1.02979 -3.13160 -1.10564 -1.06232 1.05948 3.08544 0.00009 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00006 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00011 -0.00003 0.00004 -0.00005 0.00004 0.00001 0.00000 0.00011 0.00005 0.00014 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00006 -0.00008 0.00002 0.00000 -0.00004 -0.00003 -0.00005 -0.00016 -0.00010 0.00004 0.00006 -0.00003 0.00000 -0.00008 0.00001 -0.00003 0.00007 -0.00014 0.00007 0.00001 0.00002 -0.00007 -0.00003 -0.00004 0.00000 0.00010 0.00002 -0.00003 -0.00001 -0.00015 -0.00002 0.00010 0.00012 0.00001 -0.00016 0.00014 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00001 0.00003 -0.00001 0.00001 -0.00004 0.00005 -0.00003 -0.00004 -0.00009 -0.00002 0.00002 0.00005 0.00008 -0.00005 -0.00004 -0.00004 0.00009 0.00002 0.00002 0.00023 0.00030 0.00033 -0.00022 -0.00015 -0.00012 0.00069 0.00080 0.00079 0.00114 0.00125 0.00123 0.00035 0.00023 -0.00010 -0.00022 0.00003 0.00009 0.00009 0.00011 0.00017 0.00017 0.00003 0.00006 0.00010 -0.00005 -0.00002 0.00002 -0.00009 -0.00005 -0.00001 -0.00003 0.00002 0.00005 -0.00038 -0.00033 -0.00039 0.00002 0.00007 0.00002 0.00039 0.00045 0.00041 -0.00003 0.00003 -0.00001 -0.00010 -0.00016 -0.00014 0.00027 0.00022 0.00024 -0.00024 -0.00031 -0.00023 -0.00035 -0.00042 -0.00033 -0.00032 -0.00039 -0.00030 -0.00018 -0.00022 -0.00004 -0.00029 -0.00033 -0.00015 -0.00036 -0.00040 -0.00022 0.00004 -0.00003 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00018 0.00013 0.00006 -0.00003 0.00002 0.00001 -0.00006 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00006 0.00010 -0.00005 -0.00002 -0.00001 0.00002 -0.00007 -0.00004 -0.00008 0.00007 0.00006 -0.00007 -0.00008 0.00004 -0.00003 -0.00007 -0.00003 -0.00002 -0.00006 0.00008 0.00010 -0.00012 0.00001 0.00000 0.00003 0.00006 0.00002 0.00007 -0.00011 0.00012 -0.00001 0.00000 -0.00008 -0.00007 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00006 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00005 -0.00005 0.00001 0.00006 0.00004 0.00035 0.00033 0.00030 0.00062 0.00060 0.00057 0.00041 0.00028 0.00037 0.00015 0.00001 0.00011 -0.00032 0.00003 -0.00005 0.00030 -0.00021 -0.00018 -0.00022 -0.00020 -0.00017 -0.00021 -0.00011 -0.00011 -0.00012 -0.00014 -0.00014 -0.00014 0.00008 0.00008 0.00006 0.00011 0.00011 0.00009 -0.00024 -0.00019 -0.00010 0.00001 0.00006 0.00015 0.00004 -0.00003 0.00001 -0.00019 -0.00026 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0.00008 0.00007 0.00057 0.00063 0.00063 0.00039 0.00045 0.00045 0.00111 0.00109 0.00116 0.00129 0.00126 0.00134 0.00003 0.00026 -0.00015 0.00008 -0.00017 -0.00009 -0.00012 -0.00008 0.00000 -0.00003 -0.00008 -0.00005 -0.00002 -0.00019 -0.00016 -0.00012 -0.00001 0.00004 0.00005 0.00008 0.00013 0.00014 -0.00062 -0.00052 -0.00049 0.00003 0.00013 0.00017 0.00043 0.00042 0.00042 -0.00022 -0.00023 -0.00023 -0.00051 -0.00054 -0.00050 0.00011 0.00008 0.00012 -0.00058 -0.00069 -0.00053 -0.00076 -0.00086 -0.00070 -0.00067 -0.00077 -0.00061 -0.00006 -0.00021 -0.00013 -0.00005 -0.00020 -0.00012 -0.00027 -0.00042 -0.00033 2.39180 2.78937 2.79337 2.61438 2.79551 2.79221 2.79336 2.78210 2.78390 2.77899 2.92868 2.08931 2.08796 2.95891 2.08915 2.08684 2.08981 2.11845 2.08985 2.09512 2.10735 2.08549 2.11693 2.08700 2.08801 2.11540 2.08651 2.11325 2.09022 2.08656 2.08942 2.09007 2.11622 2.09007 2.10939 2.08373 1.97718 1.96942 1.94907 2.01153 2.01688 1.98751 1.96199 1.89863 1.91361 1.92616 1.89358 1.86751 1.94502 1.89780 1.87912 1.93237 1.90969 1.89852 1.94976 1.89299 1.95948 1.88441 1.91120 1.86232 2.02239 1.89373 1.88989 1.87724 1.90152 1.87394 2.17986 2.14291 1.96042 1.93175 1.97176 1.91079 1.88520 1.87591 1.88541 1.91107 1.98138 1.91630 1.88199 1.88342 1.88695 1.99505 1.91087 1.91115 1.87630 1.88045 1.88690 1.91366 1.91054 1.99911 1.88114 1.88431 1.87128 -1.47125 0.66739 2.70416 1.67061 -2.47393 -0.43716 -1.59214 0.54260 2.59675 1.54918 -2.59926 -0.54512 -3.11741 0.02635 0.02446 -3.11497 -1.33529 2.87302 0.81956 2.71153 0.63664 -1.41681 0.99177 -1.12477 3.05654 -3.04454 1.12210 -0.97978 -3.04070 1.13838 -0.97586 0.99151 -1.11259 3.05635 1.18249 -0.93034 -2.95907 -1.19448 2.97588 0.94715 -1.31575 2.86158 0.79568 1.07403 -1.03183 -3.09773 -0.83728 -2.89746 1.28383 3.05851 0.99833 -1.10356 3.09953 -1.10368 0.91762 0.97650 3.05647 -1.20542 -1.06440 1.01557 3.03687 -3.13875 -1.01710 1.00895 1.02974 -3.13180 -1.10575 -1.06259 1.05906 3.08510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000011 0.003795 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.134380e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 9 5 6 9 7 10 11 8 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 1.2656 1.4761 1.4782 1.3835 1.4793 1.4776 1.4782 1.4721 1.4731 1.4705 1.5498 1.1056 1.1049 1.5658 1.1055 1.1043 1.1059 1.1211 1.1059 1.1087 1.1152 1.1036 1.1202 1.1044 1.1049 1.1194 1.1041 1.1183 1.1061 1.1042 1.1057 1.106 1.1199 -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 = 0.0001|-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 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 5 5 6 7 7 10 8 8 12 2 2 2 7 7 14 2 2 2 8 8 16 3 3 3 5 5 18 4 4 4 6 6 20 1 1 2 3 3 3 23 23 24 3 3 3 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 3 3 4 4 4 5 5 5 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 9 9 10 11 11 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 2 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.7517 120.8576 119.3907 113.2854 112.8426 111.6744 115.2591 115.57 113.886 112.4076 108.7768 109.6476 110.3655 108.4968 107.0012 111.4473 108.7339 107.6751 110.7161 109.4117 108.7704 111.7238 108.4612 112.2715 107.9669 109.4945 106.7006 115.8723 108.5097 108.2845 107.5597 108.9431 107.3667 124.8995 122.7862 112.3143 110.6802 112.974 109.4812 108.0152 107.4789 108.0269 109.4962 113.5245 109.7947 107.8323 107.9095 108.1159 114.3077 109.4859 109.504 107.5029 107.7407 108.1097 109.6478 109.4716 114.5453 107.775 107.9583 107.2125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 5 5 5 9 9 9 5 5 6 6 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 2 2 2 14 14 14 15 15 15 2 2 2 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 14 15 7 14 15 8 16 17 8 16 17 1 22 1 22 5 18 19 5 18 19 23 24 25 23 24 25 26 27 28 26 27 28 6 20 21 6 20 21 29 30 31 29 30 31 32 33 34 32 33 34 3 18 19 3 18 19 3 18 19 4 20 21 4 20 21 4 20 -84.3296 38.2023 154.9009 95.6964 -141.7717 -25.0731 -91.2867 31.0264 148.7161 88.6877 -148.9992 -31.3095 -178.6162 1.4949 1.4097 -178.4792 -76.4963 164.6171 46.9644 155.3637 36.4771 -81.1756 56.8289 -64.4412 175.1275 -174.4287 64.3011 -56.1301 -174.2186 65.2222 -55.9158 56.805 -63.7542 175.1078 67.7872 -53.2746 -169.5142 -68.4406 170.4976 54.2581 -75.4115 163.9324 45.565 61.5498 -59.1063 -177.4737 -47.9438 -165.9811 73.587 175.2331 57.1958 -63.2361 177.6235 -63.1968 52.6059 55.9927 175.1723 -69.025 -60.9474 58.2322 174.035 -179.8334 -58.2632 57.8158 59.0026 -179.4272 -63.3483 -60.8666 60.7036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11579999999998 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278827 0.000000 5.695417 3.771127 0.000000 4.633058 3.845282 6.746069 0.000000 3.625581 1.480155 2.450571 4.659077 0.000000 2.781435 1.482315 4.664086 2.571618 2.543323 0.000000 4.363354 2.492480 1.498368 5.652769 1.547209 3.346890 0.000000 3.656235 2.493121 5.482186 1.488953 3.253891 1.546464 4.409650 0.000000 1.221745 1.396849 4.556083 4.693004 2.507976 2.498142 3.316447 3.437426 0.000000 6.657843 4.506487 1.493212 6.705538 3.173344 5.037408 2.466350 5.617722 5.566737 0.000000 6.489109 4.867991 1.493006 8.049252 3.729577 5.808900 2.463511 6.809663 5.408227 2.450504 0.000000 4.395386 4.365114 7.702231 1.491947 5.500376 3.110171 6.445915 2.471178 4.839446 7.852383 8.901910 0.000000 5.533940 4.456922 6.752494 1.491961 5.054912 3.055706 5.720695 2.475482 5.503583 6.471912 7.987391 2.454797 0.000000 4.376583 2.131001 2.743998 4.240354 1.112008 2.657494 2.198446 2.918398 3.367470 2.924102 4.197486 5.328046 4.533888 0.000000 3.874987 2.137957 2.618398 5.405348 1.114369 3.426101 2.190030 3.931420 2.672681 3.541433 3.799177 6.205905 5.976085 1.775993 0.000000 3.670354 2.131336 4.349029 2.915017 2.712455 1.109005 3.074811 2.201612 3.296730 4.509525 5.438607 3.625245 2.826526 2.680753 3.775570 0.000000 2.344929 2.119377 5.508726 2.785216 3.443086 1.119068 4.084380 2.194324 2.566780 5.997636 6.505957 2.748438 3.326886 3.733777 4.245638 1.792170 0.000000 4.031298 2.695975 2.148994 6.216068 2.184380 3.716828 1.111196 4.968578 3.056818 3.390751 2.523996 6.796629 6.375263 3.110578 2.574333 3.583372 4.202922 0.000000 4.627775 2.779186 2.195071 5.323621 2.197124 3.138332 1.109324 4.292382 3.770239 2.617751 2.994060 6.117475 5.134178 2.543384 3.113803 2.526036 3.821095 1.772653 0.000000 3.348450 2.662603 5.927389 2.111394 3.536105 2.187150 4.886414 1.114574 3.228471 6.233022 7.248858 2.668516 3.417735 3.349535 3.934934 3.112142 2.598339 5.324505 4.982202 0.000000 4.448868 2.814215 5.050489 2.107524 3.042025 2.194486 4.231871 1.111420 3.963152 4.975130 6.473197 3.405539 2.729476 2.356717 3.672197 2.518254 3.116376 4.990595 4.165385 1.776866 0.000000 2.048701 2.117152 4.335890 5.673010 2.652806 3.467312 3.339736 4.327345 1.100452 5.533557 5.042518 5.894360 6.483554 3.638066 2.399988 4.164758 3.651711 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0.81434 0.73451 0.68758 0.94234 0.83305 0.90687 0.23769 0.11922 0.18607 0.51376 0.26960 0.50724 0.25029 0.51580 0.26599 0.50272 0.23730 0.51329 0.26090 0.51513 0.28324 0.51050 0.25156 0.51596 0.27431 0.51636 0.30374 0.51644 0.26168 0.51540 0.28353 0.51375 0.25362 0.51398 0.26006 0.51624 0.28308 0.51471 0.25257 0.51701 0.28249 0.51418 0.26265 0.51327 0.24959 0.51533 0.25977 0.51364 0.25710 0.51814 0.28117 3.0715 -3.3562 0.4080 4.5678 -79.6321 -88.6036 -85.0222 3.6075 0.0687 -5.8345 4.7872 -4.1843 -0.6029 3.6075 0.0687 -5.8345 14.9335 -4.0883 -18.3613 23.7925 0.5709 19.6066 1.5108 7.4187 -20.6831 17.7805 -3785.5889 -1207.0943 -283.1981 -85.7833 -1.8720 40.0354 -99.9940 37.0335 -61.2465 -845.8542 -747.4488 -246.7355 -42.6941 18.0313 -24.3301 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 0 166.11579999999998 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349367 0.000000 5.874252 3.817579 0.000000 4.601767 3.853188 6.727131 0.000000 3.676900 1.476101 2.507453 4.720241 0.000000 2.844200 1.478167 4.631958 2.574979 2.555264 0.000000 4.504118 2.514920 1.479295 5.669983 1.549797 3.343451 0.000000 3.507262 2.515839 5.631591 1.472071 3.405363 1.565838 4.542438 0.000000 1.265606 1.383524 4.689097 4.630660 2.487558 2.471116 3.392661 3.308761 0.000000 6.722374 4.450273 1.477559 6.561729 3.155338 4.909335 2.469736 5.671625 5.574900 0.000000 6.755277 4.947942 1.478178 8.000391 3.793926 5.778389 2.463951 6.939883 5.631735 2.445711 0.000000 4.582117 4.501692 7.694802 1.473080 5.639965 3.176623 6.477886 2.487487 4.980683 7.680425 8.855000 0.000000 5.715720 4.512597 6.624115 1.470470 5.060008 3.186728 5.751797 2.489547 5.555764 6.173067 7.857344 2.467073 0.000000 4.396444 2.109946 2.744141 4.335176 1.105612 2.685736 2.194733 3.134521 3.304430 2.847107 4.192215 5.476227 4.488221 0.000000 3.862261 2.120476 2.753172 5.500408 1.104895 3.436643 2.170061 4.090205 2.606519 3.597220 3.940237 6.417081 5.970825 1.776945 0.000000 3.825749 2.111139 4.200386 2.858171 2.649898 1.105543 3.034298 2.213320 3.320260 4.259975 5.304104 3.583248 2.923302 2.595353 3.708329 0.000000 2.478387 2.096590 5.376627 2.850909 3.396464 1.104305 3.973683 2.195616 2.570049 5.782538 6.361755 2.901070 3.603276 3.722426 4.208414 1.796497 0.000000 4.260296 2.773878 2.108879 6.295757 2.163843 3.790506 1.105884 5.117692 3.215523 3.393094 2.536525 6.926056 6.532522 3.087503 2.463338 3.670043 4.180848 0.000000 4.674785 2.722238 2.168432 5.271552 2.195046 3.051077 1.121051 4.369610 3.752326 2.681033 2.939192 5.993592 5.180024 2.595554 3.096844 2.447248 3.576691 1.786693 0.000000 3.010829 2.726156 6.222121 2.103252 3.801150 2.172502 5.081023 1.105906 3.053746 6.437594 7.512723 2.686029 3.412344 3.710162 4.253575 3.099699 2.501766 5.493878 5.065302 0.000000 4.188243 2.745530 5.263125 2.102456 3.161168 2.192768 4.412635 1.108709 3.706552 5.138561 6.670311 3.411208 2.694687 2.580706 3.756093 2.561999 3.101982 5.142371 4.379519 1.784440 0.000000 2.091407 2.080731 4.482543 5.618595 2.575012 3.434030 3.390281 4.222596 1.115197 5.548999 5.318768 6.063053 6.493443 3.509885 2.243696 4.156829 3.648265 3.031098 4.035973 3.944327 4.414864 0.000000 6.425696 4.088210 2.133736 5.815770 2.831476 4.444377 2.718428 4.940833 5.297802 1.103599 3.405862 7.045816 5.443509 2.171397 3.303599 3.865622 5.433380 3.768905 2.942060 5.715252 4.269228 5.359298 0.000000 7.021928 4.779547 2.174896 6.508188 3.708295 4.963047 2.819346 5.813427 5.977460 1.120224 2.788758 7.546723 5.933972 3.410359 4.372095 4.119695 5.741875 3.721208 2.570559 6.691921 5.399005 6.107878 1.799310 0.000000 7.698038 5.447213 2.119266 7.545063 4.071269 5.976962 3.414343 6.655980 6.509797 1.104397 2.664134 8.717565 7.109146 3.732429 4.309145 5.348935 6.871156 4.212435 3.730321 7.397100 6.030477 6.365264 1.780386 1.800087 0.000000 7.723521 5.852890 2.120397 8.807068 4.574328 6.698492 3.410446 7.748530 6.554606 2.670024 1.104930 9.753618 8.593176 4.820729 4.590479 6.201967 7.358209 3.568985 3.920088 8.333868 7.359378 6.164094 3.661003 3.115368 2.409564 0.000000 7.069556 5.299122 2.181508 8.087563 4.322696 5.909377 2.825835 7.170740 6.047921 2.792251 1.119403 8.852916 7.820950 4.695565 4.692558 5.291776 6.389194 2.894485 2.875560 7.831806 7.002419 5.891481 3.820646 2.671217 3.104650 1.797629 0.000000 6.464426 4.962562 2.123573 8.358441 3.946150 5.969184 2.690284 7.203558 5.380461 3.399524 1.104138 9.109685 8.387603 4.582441 3.907439 5.662097 6.439065 2.300146 3.324957 7.641302 7.026124 4.918189 4.235950 3.809226 3.656557 1.786148 1.800226 0.000000 4.471884 4.442108 7.502286 2.185579 5.619677 3.067675 6.219453 2.947744 4.911772 7.559337 8.530931 1.118293 2.817061 5.592697 6.481302 3.329289 2.514614 6.581509 5.606031 3.269525 3.947112 6.022862 7.066765 7.313333 8.634344 9.485417 8.412395 8.758987 0.000000 5.651848 5.574920 8.637445 2.116720 6.650423 4.223682 7.474394 3.410235 6.078613 8.503643 9.809383 1.106113 2.719678 6.390968 7.438358 4.508319 3.978489 7.972018 6.938552 3.610584 4.184910 7.154435 7.829830 8.310816 9.515883 10.682682 9.767680 10.119693 1.793908 0.000000 4.066129 4.480299 8.000687 2.115480 5.753043 3.389088 6.723060 2.648741 4.664032 8.145908 9.165554 1.104167 3.409812 5.711740 6.387007 4.076655 3.000316 7.053173 6.380803 2.373444 3.628327 5.721917 7.505522 8.130918 9.181847 10.083615 9.252929 9.305048 1.795066 1.789397 0.000000 6.067018 4.532183 6.185350 2.116174 4.777141 3.437688 5.517895 2.670896 5.696718 5.570925 7.488333 3.411933 1.105689 4.006691 5.630363 3.084054 4.129498 6.418206 5.057775 3.646861 2.401475 6.509652 4.734575 5.414969 6.417834 8.116203 7.535853 8.100167 3.838728 3.700518 4.221065 0.000000 6.609546 5.581903 7.686878 2.114210 6.161923 4.225240 6.843545 3.414801 6.561090 7.155996 8.904766 2.704072 1.106037 5.562811 7.056843 3.988496 4.510035 7.622999 6.232895 4.190092 3.628541 7.526525 6.413153 6.858736 8.053352 9.620629 8.824753 9.463017 3.137604 2.485291 3.698369 1.786768 0.000000 5.722491 4.437198 6.253301 2.187356 4.952987 3.065917 5.354149 2.940547 5.535405 5.819541 7.353832 2.833364 1.119866 4.497937 5.971602 2.504195 3.362626 6.101978 4.607308 3.938928 3.266549 6.481743 5.257943 5.412826 6.796310 8.132803 7.177266 7.902760 2.727850 3.184492 3.840868 1.800055 1.791779 0.000000 1.0333731 0.3460608 0.2749125 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7260 NPrTT= 35847 LenC2= 6652 LenP2D= 21726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.74D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -593.903653011716 -593.864966459519 0.038686552197 -594.078734984849 -0.213768525329 -594.057293798039 0.021441186809 -594.164124458276 -0.106830660236 -594.187625040653 -0.023500582378 -594.188200307449 -0.000575266796 -594.188268320769 -0.000068013320 -594.188275090225 -0.000006769456 -594.188311934837 -0.000036844612 -594.188312084859 -0.000000150022 -594.188312198424 -0.000000113565 -594.188312347399 -0.000000148975 -594.188312387145 -0.000000039746 -594.188312387675 -0.000000000530 -594.188312387695 -0.000000000020 -594.188312387709 -0.000000000014 -594.188312388 17 5.913856860670e+02 -3.071214596858e+03 1.041721336926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20841602e+00 -1.32042935e+00 1.60522335e-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 8 7 7 7 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 -0.048022408 0.036749906 0.029515667 0.007710795 -0.003034012 -0.005800510 0.003755703 -0.008689129 0.019585928 0.004226482 0.001582383 0.013132308 -0.004504324 0.005592355 0.001769181 -0.001086531 0.008952077 0.008025513 0.005507903 0.005903983 -0.014325878 -0.007623409 -0.001761254 -0.011703194 0.025830592 -0.041155498 -0.018657236 0.000979605 0.010364956 -0.013342940 0.000074432 0.005989923 -0.014436535 -0.003719047 -0.003886969 -0.014153417 -0.008599758 -0.000417485 -0.014554631 0.000040357 0.003379761 0.003084070 -0.000182027 -0.002541713 0.006499316 0.001497330 0.001520022 -0.002149591 0.006944218 -0.001452097 -0.007301136 0.000642542 -0.001213938 -0.005003712 -0.000104563 -0.004616070 0.001694679 0.001931649 -0.002530125 0.004799880 -0.000161816 0.000381326 0.001886437 0.008698901 0.000161722 -0.005131973 -0.001757071 -0.001075899 -0.000638766 -0.000209024 -0.003844829 0.010259749 0.001428690 -0.000606836 -0.000499941 0.001518191 -0.001407228 -0.000694069 -0.001397120 -0.005669419 0.008790860 -0.000680934 0.001537735 0.001163060 0.003285546 0.001229240 0.008599802 -0.001646430 -0.001666938 0.001202732 0.000806914 0.001071998 -0.000743904 0.002740476 -0.000798824 -0.001728774 -0.001370721 -0.000912281 0.001422750 0.003444859 0.002863157 0.009434274 0.048022408 0.010175444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.198365740036 -594.198380305954 -0.000014565918 -594.198379759794 0.000000546160 -594.198380390210 -0.000000630416 -594.198380453394 -0.000000063185 -594.198380455251 -0.000000001857 -594.198380455583 -0.000000000332 -594.198380455587 -0.000000000003 -594.198380456 8 5.912170373333e+02 -3.063770127810e+03 1.038013479774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383087. IVT= 109434 IEndB= 109434 NGot= 402653184 MDV= 291858870 LenX= 291858870 LenY= 291828845 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.728336 -14.033447 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13253 0.85920 0.97277 0.86215 1.07985 1.24536 1.04735 0.29263 0.40872 0.37492 1.15923 0.83111 0.82639 0.65834 0.98405 0.96533 1.12452 0.13217 0.02230 0.35423 1.15938 0.83098 0.83138 0.72360 0.90175 0.96369 1.14742 0.06845 0.11045 0.34482 1.15930 0.83109 0.82747 0.68868 0.99753 0.89929 1.13830 0.17410 0.02902 0.31196 1.17433 0.81419 0.73488 0.63099 0.80786 0.93018 0.89453 0.05877 0.23877 0.12979 1.17431 0.81423 0.73478 0.63228 0.84458 0.88264 0.90981 0.08075 0.16268 0.15061 1.17437 0.81420 0.73497 0.61052 0.82675 0.91535 0.87892 0.04979 0.18543 0.13558 1.17437 0.81420 0.73508 0.60910 0.83847 0.90146 0.87997 0.11315 0.20225 0.13231 1.17454 0.81432 0.79407 0.36963 0.88264 0.85538 0.77506 0.11231 0.11867 0.17489 1.17430 0.81434 0.73414 0.68915 0.94679 0.79799 0.93006 0.22812 0.09340 0.20672 1.17431 0.81434 0.73474 0.68415 0.83853 0.94277 0.89021 0.12922 0.22550 0.18042 1.17429 0.81439 0.73381 0.68922 0.87321 0.92578 0.87822 0.15894 0.20687 0.16324 1.17429 0.81439 0.73388 0.68575 0.93394 0.81290 0.92897 0.22856 0.09782 0.20929 0.51594 0.26244 0.51144 0.25147 0.51666 0.26935 0.50992 0.22923 0.51547 0.26230 0.51093 0.30070 0.51377 0.23492 0.51595 0.27738 0.51220 0.32398 0.51566 0.26411 0.50809 0.30086 0.51287 0.25797 0.51293 0.26249 0.50908 0.29954 0.51376 0.25636 0.51097 0.29715 0.51281 0.26751 0.51237 0.24885 0.51344 0.26488 0.51259 0.26137 0.51085 0.30198 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 O N N N 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 -0.275473 -0.057665 -0.081911 -0.056757 -0.414285 -0.386677 -0.325875 -0.400369 -0.071531 -0.615010 -0.614180 -0.617963 -0.619779 0.221620 0.237090 0.213991 0.260847 0.222228 0.188365 0.251311 0.206670 0.163818 0.220223 0.191054 0.229156 0.224587 0.191380 0.229879 0.191881 0.219687 0.238781 0.221687 0.226042 0.187176 0.00000 1.22251917e+00 -1.54838625e+00 1.52924896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1073 -3.9356 0.3887 5.0295 -80.4798 -91.1264 -83.5797 5.8420 -0.3503 -3.5952 4.5822 -6.0644 1.4822 5.8420 -0.3503 -3.5952 15.1179 -23.1328 -12.6883 26.4964 -6.4696 22.0097 -0.9665 8.0593 -16.7649 11.1188 -3754.6220 -1359.6811 -272.2506 -56.7450 -11.6936 81.8679 -42.0865 15.4950 -15.2450 -844.6185 -735.7645 -248.9816 -17.0297 5.7864 -15.1556 0 -594.1983805 7.207E-9 2.228E-5 3.406729,-4.5087451,1.1020161,4.3433764,-0.2604288,-2.6729761 C01 [X(C9H21N3O1)] 1.2225192 -1.5483862 0.1529249 @ -0.000082923 0.000036771 0.000026215 0.000003084 0.000049722 -0.000020138 -0.000002803 -0.000002724 -0.000008919 -0.000042510 -0.000016073 -0.000029339 -0.000015762 -0.000007168 0.000007572 -0.000020447 -0.000024072 0.000018648 -0.000011448 0.000004464 0.000014945 0.000076408 0.000021889 -0.000010534 0.000112199 -0.000077724 -0.000027348 -0.000001032 0.000007552 -0.000008228 -0.000004031 0.000014936 -0.000013123 -0.000021739 0.000003574 0.000034360 0.000020793 -0.000056267 0.000014152 0.000009846 -0.000004178 -0.000006012 -0.000005208 0.000009001 -0.000000731 -0.000001571 0.000003010 -0.000007446 0.000001946 0.000012994 -0.000005711 0.000000557 0.000001352 -0.000004301 0.000007292 0.000004635 -0.000002138 -0.000005802 -0.000008878 0.000004020 -0.000002786 0.000003024 0.000004094 -0.000027449 0.000001438 -0.000000180 -0.000001101 0.000001160 0.000002513 0.000002629 0.000001064 0.000000370 0.000003012 0.000004051 0.000001590 -0.000000676 0.000004924 0.000000026 0.000003850 0.000004056 0.000004048 -0.000000511 0.000005717 0.000001628 -0.000001144 -0.000003119 -0.000000652 0.000003068 -0.000002733 0.000003528 0.000000948 -0.000007513 0.000000747 -0.000001127 0.000003759 0.000003081 0.000003695 0.000006120 0.000003545 0.000000745 0.000005237 -0.000000282 166.11579999999998 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000228354 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19673.inp" -scrdir="/scratch/" chk=000228354-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228354 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 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 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 (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| 0.000107 0.000031 0.045676 0.015909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.751979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.3412246866 172 396 172 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 166.11579999999998 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349366 0.000000 5.874252 3.817580 0.000000 4.601767 3.853188 6.727131 0.000000 3.676900 1.476101 2.507454 4.720240 0.000000 2.844200 1.478167 4.631958 2.574979 2.555264 0.000000 4.504118 2.514920 1.479296 5.669982 1.549797 3.343451 0.000000 3.507262 2.515839 5.631591 1.472070 3.405363 1.565838 4.542437 0.000000 1.265606 1.383524 4.689098 4.630660 2.487558 2.471117 3.392660 3.308762 0.000000 6.722374 4.450274 1.477559 6.561730 3.155338 4.909335 2.469736 5.671625 5.574900 0.000000 6.755277 4.947942 1.478178 8.000392 3.793927 5.778389 2.463951 6.939883 5.631734 2.445711 0.000000 4.582117 4.501692 7.694802 1.473081 5.639965 3.176623 6.477886 2.487487 4.980683 7.680425 8.855001 0.000000 5.715720 4.512597 6.624116 1.470470 5.060007 3.186727 5.751796 2.489547 5.555764 6.173068 7.857344 2.467074 0.000000 4.396444 2.109946 2.744141 4.335177 1.105612 2.685736 2.194732 3.134521 3.304430 2.847107 4.192215 5.476228 4.488221 0.000000 3.862261 2.120476 2.753173 5.500408 1.104895 3.436642 2.170061 4.090205 2.606518 3.597220 3.940238 6.417081 5.970825 1.776945 0.000000 3.825749 2.111139 4.200386 2.858171 2.649898 1.105542 3.034297 2.213320 3.320260 4.259976 5.304105 3.583249 2.923303 2.595353 3.708328 0.000000 2.478388 2.096590 5.376627 2.850910 3.396464 1.104306 3.973684 2.195616 2.570049 5.782539 6.361756 2.901070 3.603276 3.722427 4.208414 1.796497 0.000000 4.260296 2.773879 2.108879 6.295758 2.163843 3.790507 1.105885 5.117692 3.215522 3.393094 2.536525 6.926056 6.532522 3.087503 2.463338 3.670043 4.180849 0.000000 4.674785 2.722239 2.168432 5.271552 2.195046 3.051077 1.121050 4.369610 3.752325 2.681033 2.939192 5.993592 5.180024 2.595554 3.096843 2.447248 3.576691 1.786693 0.000000 3.010829 2.726155 6.222122 2.103252 3.801150 2.172502 5.081023 1.105906 3.053746 6.437595 7.512723 2.686028 3.412343 3.710163 4.253575 3.099699 2.501766 5.493878 5.065302 0.000000 4.188243 2.745530 5.263126 2.102456 3.161167 2.192768 4.412635 1.108709 3.706552 5.138562 6.670311 3.411208 2.694687 2.580707 3.756093 2.561999 3.101983 5.142371 4.379519 1.784440 0.000000 2.091407 2.080731 4.482543 5.618595 2.575012 3.434030 3.390280 4.222596 1.115196 5.548998 5.318768 6.063053 6.493443 3.509885 2.243695 4.156828 3.648265 3.031098 4.035973 3.944328 4.414864 0.000000 6.425696 4.088211 2.133737 5.815770 2.831476 4.444377 2.718428 4.940833 5.297802 1.103599 3.405862 7.045816 5.443509 2.171396 3.303599 3.865622 5.433380 3.768905 2.942060 5.715252 4.269229 5.359298 0.000000 7.021927 4.779547 2.174895 6.508188 3.708294 4.963046 2.819345 5.813427 5.977460 1.120224 2.788759 7.546723 5.933971 3.410358 4.372095 4.119695 5.741875 3.721208 2.570559 6.691921 5.399005 6.107878 1.799310 0.000000 7.698038 5.447213 2.119265 7.545063 4.071269 5.976961 3.414343 6.655980 6.509797 1.104397 2.664135 8.717565 7.109145 3.732428 4.309145 5.348934 6.871156 4.212435 3.730321 7.397100 6.030477 6.365263 1.780386 1.800087 0.000000 7.723521 5.852890 2.120396 8.807068 4.574328 6.698492 3.410446 7.748529 6.554605 2.670024 1.104930 9.753618 8.593176 4.820728 4.590479 6.201966 7.358209 3.568985 3.920088 8.333868 7.359378 6.164094 3.661003 3.115368 2.409564 0.000000 7.069556 5.299123 2.181508 8.087563 4.322697 5.909377 2.825836 7.170740 6.047921 2.792252 1.119404 8.852917 7.820951 4.695565 4.692559 5.291776 6.389194 2.894485 2.875561 7.831806 7.002420 5.891480 3.820646 2.671218 3.104651 1.797629 0.000000 6.464426 4.962562 2.123573 8.358441 3.946151 5.969184 2.690285 7.203557 5.380460 3.399524 1.104138 9.109685 8.387603 4.582441 3.907440 5.662097 6.439066 2.300146 3.324956 7.641302 7.026124 4.918188 4.235950 3.809226 3.656557 1.786148 1.800225 0.000000 4.471883 4.442108 7.502286 2.185579 5.619677 3.067675 6.219453 2.947744 4.911772 7.559337 8.530931 1.118293 2.817061 5.592697 6.481301 3.329289 2.514613 6.581509 5.606031 3.269524 3.947112 6.022862 7.066765 7.313332 8.634343 9.485416 8.412395 8.758987 0.000000 5.651848 5.574920 8.637446 2.116720 6.650423 4.223682 7.474394 3.410235 6.078614 8.503644 9.809383 1.106113 2.719678 6.390969 7.438358 4.508319 3.978489 7.972019 6.938552 3.610583 4.184910 7.154435 7.829830 8.310816 9.515883 10.682682 9.767681 10.119693 1.793908 0.000000 4.066128 4.480298 8.000687 2.115479 5.753043 3.389087 6.723060 2.648741 4.664032 8.145908 9.165554 1.104166 3.409811 5.711740 6.387006 4.076654 3.000315 7.053173 6.380803 2.373443 3.628326 5.721917 7.505522 8.130917 9.181846 10.083614 9.252929 9.305048 1.795066 1.789397 0.000000 6.067018 4.532183 6.185350 2.116175 4.777141 3.437688 5.517894 2.670896 5.696718 5.570925 7.488334 3.411934 1.105689 4.006691 5.630363 3.084055 4.129498 6.418206 5.057775 3.646861 2.401476 6.509652 4.734575 5.414969 6.417833 8.116203 7.535853 8.100167 3.838729 3.700519 4.221065 0.000000 6.609546 5.581902 7.686878 2.114210 6.161923 4.225240 6.843544 3.414801 6.561091 7.155996 8.904766 2.704073 1.106037 5.562811 7.056843 3.988496 4.510035 7.623000 6.232895 4.190092 3.628542 7.526525 6.413152 6.858735 8.053351 9.620628 8.824753 9.463016 3.137605 2.485291 3.698369 1.786768 0.000000 5.722491 4.437198 6.253301 2.187357 4.952987 3.065917 5.354149 2.940547 5.535405 5.819542 7.353833 2.833365 1.119867 4.497936 5.971602 2.504195 3.362626 6.101978 4.607308 3.938928 3.266549 6.481744 5.257943 5.412826 6.796310 8.132802 7.177266 7.902760 2.727851 3.184493 3.840868 1.800056 1.791779 0.000000 C9H21N3O 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 0 166.11579999999998 AuxInfo=1/0/N:10,11,12,13,7,8,5,6,9,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(10,11)/CRV:9.3,13.1/rA:34O1NNNCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s3s5;s4s6;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0333732 0.3460608 0.2749125 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= 7260 NPrTT= 35847 LenC2= 6652 LenP2D= 21726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.74D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -593.911905402798 -593.994818488828 -0.082913086030 -594.046671242984 -0.051852754156 -593.689039698638 0.357631544346 -594.172044238451 -0.483004539813 -594.196332413237 -0.024288174786 -594.198061202660 -0.001728789423 -594.198113483344 -0.000052280683 -594.198119217652 -0.000005734308 -594.198377799074 -0.000258581422 -594.198377941105 -0.000000142031 -594.198377983609 -0.000000042504 -594.198378016238 -0.000000032630 -594.198378041428 -0.000000025190 -594.198378041959 -0.000000000531 -594.198378041968 -0.000000000009 -594.198378042 16 5.912170115771e+02 -3.063770004770e+03 1.038013390464e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383379. IVT= 109726 IEndB= 109726 NGot= 402653184 MDV= 291858578 LenX= 291858578 LenY= 291828553 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= 14878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113283529. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.24D-15 1.00D-09 XBig12= 1.63D+02 6.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.24D-15 1.00D-09 XBig12= 4.65D+01 1.92D+00. 102 vectors produced by pass 2 Test12= 6.24D-15 1.00D-09 XBig12= 1.33D-01 3.09D-02. 102 vectors produced by pass 3 Test12= 6.24D-15 1.00D-09 XBig12= 2.38D-05 5.07D-04. 42 vectors produced by pass 4 Test12= 6.24D-15 1.00D-09 XBig12= 1.03D-09 2.70D-06. 3 vectors produced by pass 5 Test12= 6.24D-15 1.00D-09 XBig12= 2.32D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 453 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.684 -3.251 131.777 -5.486 0.526 96.263 203.959 -17.308 221.452 -15.954 5.815 160.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.700S Sat Jan 6 20:30:48 2018 -18.72834 -14.03346 -14.00049 -13.98720 -9.98379 -9.94248 -9.93089 -9.92839 -9.92009 -9.91998 -9.91839 -9.91253 -9.90669 -0.93735 -0.86038 -0.84304 -0.83182 -0.69852 -0.67160 -0.64532 -0.63644 -0.60919 -0.60416 -0.53414 -0.52707 -0.50010 -0.46961 -0.44398 -0.43344 -0.42363 -0.42046 -0.41132 -0.39940 -0.39243 -0.37628 -0.36946 -0.36800 -0.35295 -0.34118 -0.33985 -0.33689 -0.33210 -0.32947 -0.32151 -0.31890 -0.31785 -0.31080 -0.30004 -0.21068 -0.19793 -0.17108 -0.15213 -0.02130 0.05801 0.06614 0.06758 0.08333 0.09214 0.10138 0.10253 0.10719 0.11332 0.11551 0.12455 0.12549 0.13323 0.14047 0.14794 0.15226 0.15438 0.16333 0.16983 0.17131 0.17729 0.18097 0.18839 0.19280 0.19610 0.20092 0.20928 0.21560 0.22363 0.22537 0.23232 0.24045 0.25039 0.25733 0.26548 0.28885 0.29471 0.29955 0.31113 0.31809 0.32168 0.32823 0.33249 0.34455 0.34949 0.35978 0.36685 0.37407 0.38276 0.38881 0.40156 0.41019 0.42176 0.42458 0.44517 0.45612 0.48771 0.51115 0.51710 0.54096 0.59269 0.63634 0.64919 0.67022 0.69365 0.71470 0.75713 0.77572 0.79603 0.80279 0.81159 0.84109 0.85847 0.88696 0.89755 0.90613 0.91889 0.93384 0.95629 0.96370 0.98182 1.00569 1.01358 1.02442 1.03484 1.05218 1.06297 1.07948 1.10424 1.10986 1.12192 1.12821 1.13623 1.15064 1.18104 1.19126 1.22858 1.23748 1.27647 1.30113 1.31940 1.40306 1.40693 1.47517 1.52431 1.68219 22.40887 22.47887 22.49960 22.54866 22.56491 22.58467 22.59356 22.62625 22.65701 31.47269 31.51060 31.51819 41.55239 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 O N N N 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 -0.275468 -0.057626 -0.081900 -0.056723 -0.414346 -0.386729 -0.325892 -0.400354 -0.071532 -0.615023 -0.614171 -0.618016 -0.619780 0.221633 0.237096 0.214000 0.260868 0.222233 0.188370 0.251304 0.206678 0.163813 0.220228 0.191061 0.229160 0.224583 0.191375 0.229878 0.191896 0.219700 0.238783 0.221690 0.226044 0.187172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.275468 -0.057626 -0.081900 -0.056723 0.044383 0.088138 0.084711 0.057628 0.092281 0.025426 0.031664 0.032364 0.015124 0.00000 1.20222024e+00 -1.55552746e+00 2.24073428e-01 1.44684019e+02 -3.25068970e+00 1.31777465e+02 -5.48600162e+00 5.26488463e-01 9.62629864e+01 -13.7751 -6.5309 -0.0009 -0.0007 -0.0004 4.7841 18.9885 26.8170 30.2767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2977 26.3373 30.2007 52.1587 69.7664 100.2165 108.3305 160.4828 172.2177 217.1761 221.5118 229.4132 237.8028 240.7590 271.2624 300.1880 330.7729 349.9652 385.9387 403.4911 417.2045 424.1715 449.6257 515.6244 668.1314 767.8059 783.0429 805.1170 827.0086 884.6544 954.3541 984.9034 1019.2571 1031.0894 1035.1766 1046.1571 1050.3303 1052.2920 1060.6133 1089.4372 1090.8111 1128.7580 1132.0701 1138.1495 1156.0768 1223.4732 1239.1938 1265.9978 1285.2979 1288.7951 1291.4642 1314.8715 1323.5858 1336.2254 1364.3485 1376.0203 1382.0926 1397.1235 1421.7333 1423.1915 1434.9888 1443.3775 1447.6809 1457.0098 1458.7619 1460.7290 1464.5874 1469.9139 1472.7494 1475.4535 1479.9407 1483.8137 1485.9061 1498.3995 1622.0084 2844.3898 2848.4975 2852.4474 2869.9303 2870.9056 2921.5180 2975.5622 3002.4356 3004.7753 3006.5544 3011.3644 3022.3255 3027.2776 3030.7710 3043.2855 3064.2387 3069.6000 3076.3821 3078.7821 3080.5526 3084.1854 3.2027 2.9340 2.8502 4.2418 3.9150 2.2338 2.4325 2.5117 2.9792 1.3252 1.4230 1.1070 1.0866 1.6542 2.6005 3.0218 2.2979 2.6344 2.2052 2.5447 2.2202 2.7829 2.6182 4.2029 3.7367 1.3236 1.2226 4.0093 3.9501 3.7675 1.6398 4.9043 2.8121 1.5990 1.6777 1.4863 2.0652 2.0287 2.5481 1.2833 1.2775 1.4162 1.8151 1.4345 1.6743 2.9993 2.0589 2.4756 1.6379 2.1293 1.3177 1.2889 1.3310 1.4146 1.2246 1.3421 1.3435 2.1665 1.1452 1.1424 1.1045 1.1423 1.1268 1.0517 1.0803 1.0694 1.0818 1.0707 1.0825 1.0654 1.0697 1.0523 1.0555 1.0578 5.8373 1.0687 1.0574 1.0569 1.0580 1.0566 1.0854 1.0616 1.0643 1.0651 1.0620 1.0741 1.0733 1.0740 1.0856 1.0996 1.1008 1.1037 1.1036 1.1021 1.1013 1.1008 0.0006 0.0012 0.0015 0.0068 0.0112 0.0132 0.0168 0.0381 0.0521 0.0368 0.0411 0.0343 0.0362 0.0565 0.1127 0.1604 0.1481 0.1901 0.1935 0.2441 0.2277 0.2950 0.3119 0.6584 0.9828 0.4597 0.4417 1.5312 1.5918 1.7372 0.8800 2.8030 1.7213 1.0016 1.0593 0.9584 1.3423 1.3236 1.6888 0.8974 0.8956 1.0631 1.3706 1.0948 1.3185 2.6452 1.8628 2.3377 1.5942 2.0838 1.2949 1.3129 1.3738 1.4881 1.3431 1.4973 1.5121 2.4916 1.3639 1.3633 1.3400 1.4022 1.3914 1.3155 1.3545 1.3444 1.3672 1.3631 1.3833 1.3665 1.3804 1.3650 1.3730 1.3993 9.0483 5.0943 5.0548 5.0665 5.1341 5.1307 5.4584 5.5379 5.6526 5.6660 5.6561 5.7386 5.7763 5.7993 5.8755 6.0003 6.0900 6.1273 6.1538 6.1549 6.1574 6.1691 0.0759 0.2374 0.4005 4.2388 1.6536 2.2425 0.5390 2.6575 0.4796 1.2169 1.2153 2.4747 0.6514 0.5949 7.8644 6.0419 6.1470 16.0574 2.6573 10.8959 4.2954 17.7385 13.6623 3.7844 7.6955 8.6703 9.4163 19.4654 11.7995 2.6754 3.7270 4.9692 15.5011 20.7614 12.0215 13.9691 24.6078 40.6540 41.7855 5.6557 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