Gaussian 09 GINC-KIMIK2077 CBGUSER 000275934 EM64L-G09RevD.01 19-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 210.1665999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8499.inp" -scrdir="/scratch/" chk=000275934.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 000275934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 11 4 5 18 6 19 7 20 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 14 15 32 16 33 17 34 17 35 36 1.2161 1.4913 1.4909 1.4261 1.5395 1.5156 1.1089 1.5123 1.1039 1.5309 1.1148 1.1103 1.5333 1.1083 1.1174 1.5355 1.1139 1.1087 1.5344 1.1084 1.1084 1.5339 1.1082 1.109 1.1075 1.1094 1.4948 1.4011 1.404 1.3981 1.092 1.3964 1.0927 1.3986 1.0886 1.3995 1.0888 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 3 4 2 2 4 4 5 2 2 3 3 6 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 3 3 3 3 3 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 11 5 18 5 18 18 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 2 12 12 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 124.8792 127.1803 118.8299 116.4585 128.1003 115.2794 110.2927 116.5705 118.263 125.0559 116.0126 112.1879 117.2853 107.015 108.3978 108.6003 109.2312 105.6968 112.5147 109.2319 109.8156 109.9438 109.4975 105.6047 114.5852 109.3268 108.7673 109.9412 108.5336 105.2629 114.4015 109.4773 108.6034 108.6937 109.5142 105.8018 115.4419 108.6136 108.9525 109.3829 108.3068 105.7039 114.8877 109.6213 108.4185 109.5946 108.5147 105.3603 120.5243 123.7297 115.557 121.998 117.875 120.1158 119.7602 120.0429 120.1943 119.8799 119.5346 120.5828 120.1097 119.8759 120.0139 119.9783 119.9423 120.0781 120.1481 119.9493 119.9019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 11 11 11 11 3 3 4 4 5 5 18 18 2 2 2 4 4 4 18 18 18 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 4 4 11 11 11 11 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 18 6 19 1 12 1 12 6 19 6 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 122.916 -12.8208 -129.0825 9.3574 -36.779 148.0338 -116.0736 68.7392 1.6203 -147.2223 150.6791 1.8365 66.8881 -55.332 -168.9075 -4.6013 -126.8214 119.6031 -154.8863 82.8936 -30.6819 -147.6233 89.9871 -25.3875 -78.3529 159.2575 43.8829 71.5039 -50.8857 -166.2603 81.6018 -42.31 -156.7542 -156.9991 79.0891 -35.3551 -42.1815 -166.0934 79.4625 51.7209 -70.5385 174.3861 173.708 51.4486 -63.6268 -70.6945 167.0461 51.9707 -50.723 -173.9551 71.3596 72.8607 -50.3714 -165.0567 -172.4947 64.2731 -50.4121 61.0149 -62.8941 -177.4211 -176.2996 59.7914 -54.7356 -61.1547 174.9363 60.4093 -67.2188 56.7043 171.2695 55.6059 179.5291 -65.9058 170.3537 -65.7232 48.842 -149.5531 29.2321 25.4616 -155.7532 179.5676 0.1506 0.809 -178.6079 -179.8876 -0.4883 -1.0786 178.3207 -0.0759 -179.8144 179.3401 -0.3984 0.6127 -179.8037 -178.7801 0.8035 -0.389 179.9092 179.3491 -0.3527 0.1189 179.8209 -179.4641 0.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49869 LenC2= 8977 LenP2D= 29552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.63D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00405 0.00487 0.00774 0.01142 0.01391 0.01515 0.01703 0.01798 0.01998 0.02061 0.02087 0.02102 0.02105 0.02110 0.02111 0.02121 0.02151 0.02599 0.02818 0.03227 0.03525 0.03684 0.04318 0.04367 0.04484 0.04630 0.04712 0.04797 0.05012 0.05239 0.05405 0.06397 0.07523 0.08221 0.08638 0.08749 0.08783 0.08949 0.09126 0.09335 0.10187 0.11187 0.11496 0.12605 0.12663 0.13055 0.13848 0.14925 0.15893 0.15999 0.16000 0.16000 0.16021 0.16933 0.18598 0.20379 0.21935 0.21999 0.22011 0.22816 0.23502 0.24139 0.25128 0.26080 0.26294 0.27831 0.28374 0.29068 0.29293 0.29997 0.30589 0.31160 0.31936 0.32070 0.32137 0.32587 0.32680 0.32711 0.32726 0.32742 0.32772 0.32778 0.32785 0.32802 0.32955 0.33248 0.33867 0.34499 0.34675 0.34881 0.34964 0.35007 0.35918 0.41056 0.41639 0.41876 0.45296 0.45765 0.45840 0.48383 0.82215 RFO step: Lambda=-6.03392748D-07. 1 2 3 0.00269211 0.00000366 0.00000000 0.00000326 0.00000249 0.00000249 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.39877 2.80234 2.83902 2.66510 2.93027 2.89391 2.08336 2.87984 2.08340 2.92246 2.09337 2.09654 2.92885 2.09594 2.08293 2.94580 2.08715 2.09392 2.92509 2.09679 2.09546 2.93185 2.09739 2.09653 2.09262 2.09543 2.83866 2.68249 2.68202 2.66751 2.06747 2.66461 2.06937 2.67395 2.07058 2.67549 2.07038 2.07101 2.16303 2.25143 2.09934 1.96653 2.25091 1.97957 1.95215 2.07367 1.99980 2.21168 1.97430 1.98911 2.06561 1.84903 1.87633 1.90811 1.90405 1.84867 1.98873 1.88676 1.90744 1.89880 1.92098 1.85616 1.99948 1.90512 1.88611 1.95214 1.87396 1.83865 2.00950 1.90839 1.88511 1.89296 1.90826 1.85342 2.04923 1.90297 1.87544 1.90790 1.86814 1.84966 2.03198 1.91012 1.87870 1.90477 1.88425 1.84469 2.11869 2.13726 2.02564 2.13633 2.06109 2.08562 2.09667 2.08682 2.09918 2.09944 2.06269 2.12103 2.09691 2.09284 2.09339 2.09516 2.09360 2.09442 2.09251 2.09515 2.09550 2.08773 -0.27406 -2.26235 0.17394 -0.56927 2.63157 -1.96993 1.23091 0.03148 -2.59349 2.66164 0.03667 1.05450 -1.09297 -3.06357 -0.22458 -2.37205 1.94054 -2.86111 1.27461 -0.69599 -2.50715 1.66303 -0.35026 -1.28563 2.88455 0.87126 1.33566 -0.77735 -2.79063 1.43846 -0.76579 -2.75685 -2.72710 1.35184 -0.63923 -0.71289 -2.91714 1.37498 0.94668 -1.18907 3.08447 3.05296 0.91722 -1.09242 -1.20287 2.94457 0.93493 -0.72574 -2.90675 1.37913 1.45394 -0.72707 -2.72438 -2.82038 1.28180 -0.71551 0.98227 -1.18724 3.09914 3.12628 0.95676 -1.04004 -1.14306 2.97061 0.97380 -1.25283 0.91942 2.91644 0.92572 3.09797 -1.18820 2.92168 -1.18926 0.80776 -2.86003 0.26336 0.22163 -2.93816 3.13087 0.02339 0.00773 -3.09975 -3.13548 -0.00204 -0.01155 3.12189 0.00167 -3.13003 3.10891 -0.02279 0.00594 -3.13988 -3.12723 0.01014 -0.00734 -3.14014 3.12436 -0.00844 0.00354 3.13633 -3.13383 -0.00103 -0.00003 -0.00014 -0.00013 -0.00016 -0.00006 -0.00003 0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00003 0.00003 -0.00005 -0.00002 -0.00001 -0.00007 -0.00004 0.00002 -0.00001 0.00002 -0.00015 -0.00007 -0.00003 -0.00004 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00007 0.00003 0.00002 0.00001 0.00003 0.00000 0.00011 0.00007 -0.00018 -0.00010 0.00004 0.00006 -0.00003 -0.00001 0.00005 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00001 -0.00006 -0.00009 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 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0.00001 -0.00008 -0.00002 -0.00021 0.00015 0.00017 0.00031 0.00034 -0.00063 -0.00025 0.00004 0.00021 -0.00015 -0.00007 0.00022 -0.00010 0.00014 -0.00005 0.00003 -0.00009 0.00006 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00003 -0.00052 -0.00069 0.00115 0.00059 -0.00021 -0.00045 -0.00140 -0.00163 0.00098 0.00015 0.00074 -0.00008 -0.00193 -0.00222 -0.00240 -0.00203 -0.00232 -0.00250 -0.00183 -0.00213 -0.00230 0.00040 0.00043 0.00052 0.00020 0.00023 0.00032 0.00105 0.00109 0.00118 0.00260 0.00282 0.00237 0.00262 0.00285 0.00239 0.00336 0.00359 0.00313 -0.00044 -0.00058 -0.00071 -0.00084 -0.00098 -0.00111 -0.00048 -0.00062 -0.00075 -0.00199 -0.00202 -0.00222 -0.00229 -0.00232 -0.00252 -0.00189 -0.00192 -0.00212 -0.00026 0.00008 -0.00007 0.00008 0.00043 0.00028 0.00014 0.00048 0.00033 0.00119 0.00091 0.00108 0.00126 0.00098 0.00115 0.00144 0.00116 0.00134 -0.00054 -0.00028 -0.00030 -0.00004 -0.00019 -0.00029 -0.00045 -0.00055 0.00019 -0.00050 0.00044 -0.00025 0.00019 0.00018 0.00028 0.00028 -0.00016 -0.00006 0.00055 0.00066 0.00010 -0.00012 0.00010 -0.00011 -0.00011 0.00010 -0.00021 0.00000 -0.00021 -0.00066 -0.00035 -0.00015 0.00002 0.00005 0.00006 0.00018 0.00002 -0.00017 0.00001 -0.00004 -0.00015 0.00004 0.00002 0.00006 -0.00003 0.00002 0.00009 -0.00001 -0.00003 0.00012 -0.00009 0.00000 -0.00005 0.00004 -0.00031 -0.00015 0.00001 0.00002 0.00011 -0.00004 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00060 0.00124 0.00031 -0.00002 -0.00031 0.00033 -0.00015 -0.00026 -0.00021 0.00052 0.00020 -0.00018 -0.00102 0.00017 -0.00018 0.00063 0.00047 0.00001 0.00058 -0.00041 -0.00021 0.00017 -0.00025 0.00009 -0.00045 -0.00037 0.00052 0.00000 0.00023 0.00017 0.00005 0.00021 -0.00021 -0.00012 0.00002 0.00004 -0.00032 0.00010 0.00010 -0.00001 0.00005 0.00013 0.00013 -0.00020 -0.00001 -0.00021 0.00023 0.00007 0.00039 0.00040 -0.00076 -0.00025 0.00005 0.00021 -0.00013 -0.00002 0.00016 -0.00010 0.00013 -0.00004 0.00002 -0.00006 0.00005 -0.00003 0.00002 0.00002 0.00004 0.00000 -0.00004 -0.00100 -0.00110 0.00134 0.00036 0.00010 -0.00060 -0.00131 -0.00201 0.00122 0.00010 0.00091 -0.00022 -0.00299 -0.00325 -0.00326 -0.00304 -0.00331 -0.00331 -0.00284 -0.00311 -0.00311 0.00082 0.00052 0.00074 0.00057 0.00026 0.00049 0.00180 0.00150 0.00172 0.00315 0.00381 0.00352 0.00315 0.00381 0.00353 0.00377 0.00443 0.00414 -0.00034 -0.00039 -0.00044 -0.00036 -0.00041 -0.00046 -0.00030 -0.00035 -0.00040 -0.00151 -0.00134 -0.00159 -0.00239 -0.00222 -0.00247 -0.00205 -0.00188 -0.00213 -0.00047 -0.00012 -0.00009 -0.00025 0.00010 0.00013 -0.00025 0.00010 0.00013 0.00069 0.00034 0.00043 0.00057 0.00022 0.00032 0.00073 0.00039 0.00048 -0.00121 -0.00072 -0.00050 -0.00001 0.00004 -0.00030 -0.00045 -0.00079 0.00003 -0.00052 0.00049 -0.00006 0.00013 0.00002 0.00047 0.00036 -0.00021 -0.00013 0.00036 0.00044 0.00016 -0.00012 0.00027 -0.00001 -0.00012 0.00016 -0.00020 0.00007 2.39856 2.80168 2.83867 2.66494 2.93029 2.89395 2.08342 2.88002 2.08341 2.92230 2.09338 2.09650 2.92870 2.09598 2.08295 2.94586 2.08712 2.09393 2.92518 2.09678 2.09543 2.93198 2.09730 2.09653 2.09257 2.09548 2.83834 2.68235 2.68203 2.66753 2.06758 2.66457 2.06939 2.67394 2.07058 2.67554 2.07038 2.07101 2.16363 2.25266 2.09965 1.96651 2.25060 1.97990 1.95201 2.07340 1.99959 2.21220 1.97450 1.98893 2.06460 1.84920 1.87615 1.90874 1.90452 1.84868 1.98931 1.88635 1.90723 1.89897 1.92072 1.85625 1.99903 1.90474 1.88663 1.95213 1.87419 1.83882 2.00956 1.90860 1.88490 1.89285 1.90828 1.85346 2.04891 1.90308 1.87553 1.90789 1.86819 1.84978 2.03211 1.90992 1.87869 1.90456 1.88447 1.84476 2.11908 2.13766 2.02488 2.13608 2.06115 2.08582 2.09655 2.08680 2.09934 2.09934 2.06282 2.12099 2.09693 2.09278 2.09344 2.09513 2.09361 2.09444 2.09255 2.09515 2.09546 2.08673 -0.27516 -2.26101 0.17430 -0.56916 2.63097 -1.97123 1.22890 0.03271 -2.59339 2.66255 0.03645 1.05151 -1.09622 -3.06683 -0.22762 -2.37536 1.93723 -2.86395 1.27150 -0.69910 -2.50633 1.66355 -0.34951 -1.28506 2.88481 0.87175 1.33746 -0.77585 -2.78891 1.44161 -0.76198 -2.75333 -2.72395 1.35565 -0.63570 -0.70913 -2.91272 1.37912 0.94633 -1.18946 3.08403 3.05260 0.91681 -1.09289 -1.20316 2.94423 0.93453 -0.72725 -2.90809 1.37754 1.45155 -0.72929 -2.72685 -2.82243 1.27992 -0.71764 0.98180 -1.18736 3.09905 3.12603 0.95687 -1.03991 -1.14332 2.97071 0.97393 -1.25214 0.91976 2.91687 0.92629 3.09819 -1.18788 2.92241 -1.18887 0.80824 -2.86124 0.26264 0.22113 -2.93818 3.13091 0.02309 0.00728 -3.10054 -3.13546 -0.00257 -0.01105 3.12184 0.00180 -3.13001 3.10938 -0.02243 0.00573 -3.14001 -3.12687 0.01058 -0.00718 -3.14025 3.12463 -0.00844 0.00342 3.13649 -3.13403 -0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000036 0.009677 0.002692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.247622e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 11 3 4 11 4 5 18 6 19 7 20 21 8 22 23 9 24 25 10 26 27 10 28 29 30 31 12 13 14 15 32 16 33 17 34 17 35 36 1.2694 1.4829 1.5023 1.4103 1.5506 1.5314 1.1025 1.5239 1.1025 1.5465 1.1078 1.1094 1.5499 1.1091 1.1022 1.5589 1.1045 1.1081 1.5479 1.1096 1.1089 1.5515 1.1099 1.1094 1.1074 1.1089 1.5022 1.4195 1.4193 1.4116 1.0941 1.4101 1.0951 1.415 1.0957 1.4158 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 A67 A68 A69 3 4 2 2 4 4 5 2 2 3 3 6 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 3 3 3 3 3 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 11 5 18 5 18 18 6 19 6 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 2 12 12 13 14 14 15 32 32 16 33 33 17 34 34 17 35 35 16 36 36 123.9324 128.9974 120.2833 112.6737 128.9678 113.4211 111.8501 118.8124 114.5802 126.7198 113.1193 113.9677 118.351 105.9419 107.5059 109.3267 109.094 105.9211 113.9458 108.1033 109.2881 108.7932 110.0638 106.3503 114.5617 109.1552 108.0659 111.8493 107.37 105.3466 115.1361 109.3427 108.0089 108.4589 109.3353 106.1929 117.4122 109.0322 107.4546 109.3148 107.0368 105.9777 116.4237 109.4419 107.6413 109.1355 107.9594 105.6929 121.3918 122.4561 116.0608 122.4028 118.0919 119.4971 120.1306 119.5661 120.2743 120.2889 118.1835 121.526 120.1442 119.9111 119.9423 120.0438 119.9542 120.0016 119.8919 120.0432 120.063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 = -0.0002|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 11 11 11 11 3 3 4 4 5 5 18 18 2 2 2 4 4 4 18 18 18 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 1 1 2 2 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 4 4 11 11 11 11 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 18 6 19 1 12 1 12 6 19 6 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 13 14 13 14 15 32 15 32 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 119.618 -15.7026 -129.6231 9.9659 -32.6166 150.7777 -112.8685 70.5258 1.8038 -148.596 152.5009 2.1011 60.4183 -62.6225 -175.5295 -12.8675 -135.9083 111.1847 -163.9295 73.0296 -39.8773 -143.6491 95.2846 -20.0682 -73.6612 165.2725 49.9197 76.5277 -44.5386 -159.8914 82.4175 -43.8765 -157.956 -156.2515 77.4545 -36.6251 -40.8459 -167.1399 78.7806 54.2406 -68.1286 176.7273 174.922 52.5528 -62.5913 -68.9192 168.7117 53.5675 -41.5817 -166.5442 79.0184 83.3045 -41.658 -156.0954 -161.596 73.4415 -40.9959 56.2802 -68.0236 177.5677 179.1224 54.8186 -59.5901 -65.4928 170.2034 55.7947 -71.7817 52.6789 167.0995 53.04 177.5006 -68.0788 167.3999 -68.1396 46.281 -163.8676 15.0895 12.6986 -168.3443 179.3859 1.3404 0.443 -177.6026 -179.6499 -0.117 -0.6616 178.8713 0.0959 -179.3375 178.1275 -1.3059 0.3402 -179.9019 -179.1768 0.5811 -0.4207 -179.9166 179.0125 -0.4834 0.2028 179.6985 -179.555 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296597 0.000000 2.988515 1.491296 0.000000 3.503424 1.490928 1.539538 0.000000 3.977955 2.588624 1.515638 2.747165 0.000000 4.798319 2.554814 2.707745 1.512318 3.343868 0.000000 5.127769 3.284181 2.601563 3.172569 1.530895 3.025299 0.000000 6.004289 3.824543 3.431652 2.532557 3.766636 1.533269 3.229034 0.000000 6.252735 4.270803 3.379370 3.614379 2.580178 3.149219 1.535484 2.586120 0.000000 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7.497962 8.440963 8.506152 3.129993 3.250636 3.780891 2.391628 3.880112 3.432571 3.487599 3.754075 2.464667 3.090868 3.096235 2.531544 0.000000 7.274828 5.275955 4.325071 4.120469 4.049763 3.537120 3.562430 2.160057 2.167380 1.108855 6.607216 7.444004 7.259977 8.726151 8.396517 9.689224 9.544139 4.866344 4.548390 5.124664 3.794585 4.329162 3.899158 4.104898 4.289110 2.468765 2.456759 2.548447 2.369106 1.766374 0.000000 4.021998 2.561556 3.897935 2.917542 4.850513 2.911617 4.866325 4.441028 5.586951 5.430472 2.782506 2.178210 1.094059 3.441852 2.178690 3.923133 3.442370 4.611209 3.315856 5.139788 5.815706 2.552436 2.771214 4.004537 5.690344 4.879504 4.803943 5.730841 6.635192 5.564281 6.423179 0.000000 2.526809 4.051264 5.072185 4.990702 6.297896 6.145720 7.257928 7.498191 8.308543 8.037697 2.668198 2.163689 3.433389 1.095062 3.921638 2.191387 3.450396 4.860526 4.760661 6.097826 6.989546 6.070430 6.355473 6.823474 7.934948 7.614136 8.296017 8.910770 9.077118 7.563052 9.068242 4.330584 0.000000 5.836187 4.956370 6.315665 5.195371 7.355884 5.028925 7.322377 6.401441 7.924683 7.642186 4.733392 3.445708 2.176157 3.922593 1.095703 3.442975 2.179559 6.888109 5.252095 7.608061 8.302497 4.242895 4.986705 6.398091 8.116412 6.624090 6.550895 7.916739 9.008734 7.838513 8.527708 2.509621 5.017195 0.000000 4.937374 5.883150 7.118790 6.604752 8.400352 7.406622 9.109278 8.821975 10.051987 9.691249 4.680219 3.445888 3.925066 2.175155 3.443191 1.095599 2.180846 7.074329 6.281854 8.303450 9.182622 6.969711 7.606847 8.472707 9.841410 8.853360 9.435818 10.472701 10.954313 9.384130 10.684133 5.018667 2.529752 4.348356 0.000000 6.179476 6.213995 7.593318 6.675991 8.812755 6.964194 9.127006 8.369794 9.886901 9.520990 5.431973 3.930654 3.442192 3.440645 2.180833 2.181782 1.095931 7.865600 6.468099 8.898668 9.706736 6.248738 7.069724 8.297123 9.907264 8.437105 8.712858 10.056177 10.917169 9.488156 10.449936 4.347751 4.359712 2.510583 2.512646 0.000000 1.0126585 0.2465559 0.2139146 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 9870 NPrTT= 49869 LenC2= 8939 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.611714357840 -711.619566956947 -0.007852599106 -711.844027915820 -0.224460958873 -711.841205556331 0.002822359489 -711.953112247028 -0.111906690697 -711.962274228655 -0.009161981627 -711.962935666478 -0.000661437823 -711.963099661384 -0.000163994906 -711.963105373842 -0.000005712458 -711.963330452056 -0.000225078214 -711.963330606374 -0.000000154318 -711.963330753635 -0.000000147261 -711.963330931339 -0.000000177704 -711.963330976604 -0.000000045265 -711.963330977738 -0.000000001133 -711.963330977916 -0.000000000178 -711.963330977899 0.000000000017 -711.963330977909 -0.000000000010 -711.963330978 18 7.088735241706e+02 -4.021509122976e+03 1.417774006603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.58584015e-01 -3.26025663e-02 1.33474978e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013945494 0.030064426 -0.064394474 0.005196405 0.007236979 0.002145896 0.004911727 0.006514103 -0.004156882 0.000639351 -0.004879274 0.005700454 -0.002038329 -0.004224210 -0.010251749 0.001335895 -0.013364959 0.001925975 0.002913956 -0.015015069 -0.002273807 -0.002786274 0.001410106 0.009746241 -0.006626105 -0.002180430 0.000639706 -0.006141518 0.006728990 0.001921364 -0.020812505 -0.027407945 0.050640195 -0.008666615 0.004073580 -0.006230826 -0.008905929 -0.006037229 0.004750355 0.002877209 0.007071739 -0.006759555 -0.001473373 -0.007601364 0.005768740 0.007525759 0.005822858 -0.001756754 0.008908010 -0.001919314 0.007514245 0.006758896 -0.003466866 0.003587739 0.002393193 0.000647792 -0.005050489 -0.000638161 0.003380002 0.003186006 0.000278272 -0.000208555 0.000984752 0.000609328 0.002083271 0.000382175 0.005096534 0.010619441 0.007110062 -0.006898006 0.001205642 -0.009814915 -0.001000622 0.000888315 -0.000128093 0.000332996 0.000998992 0.000512777 -0.000654746 -0.000154017 0.000434867 -0.000847882 -0.000599847 0.001345335 0.000190094 0.000272795 -0.001221023 -0.000670623 0.000172659 0.000194531 0.000303686 -0.000438978 0.000335536 -0.001812279 -0.000582279 -0.000953983 -0.001379755 0.000749799 -0.001573290 -0.000028191 -0.003706995 0.003079449 0.003788552 0.002648647 -0.000067519 0.003375556 -0.000802802 0.002726960 0.064394474 0.010208898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.974738599562 -711.974830392010 -0.000091792449 -711.974826333747 0.000004058263 -711.974831144616 -0.000004810868 -711.975114819768 -0.000283675152 -711.975115339503 -0.000000519735 -711.975115172128 0.000000167375 -711.975115484679 -0.000000312551 -711.975115526606 -0.000000041927 -711.975115527727 -0.000000001121 -711.975115527886 -0.000000000160 -711.975115527887 0.000000000000 -711.975115527893 -0.000000000006 -711.975115528 13 7.082667466717e+02 -3.996916463261e+03 1.405858138266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.736275 -14.017866 -9.997716 -9.950722 -9.942559 -9.920070 -9.915223 -9.913394 -9.913011 -9.911732 -9.909250 -9.902231 -9.898833 -9.898488 -9.892643 -9.892019 -9.891552 -0.948081 -0.887239 -0.782482 -0.736998 -0.706043 -0.701166 -0.680484 -0.669004 -0.628335 -0.621364 -0.564274 -0.551078 -0.538355 -0.525293 -0.501846 -0.482342 -0.471003 -0.438602 -0.423650 -0.417061 -0.409284 -0.405323 -0.394345 -0.379772 -0.378909 -0.375081 -0.367069 -0.357616 -0.350692 -0.332107 -0.327487 -0.321478 -0.319416 -0.311741 -0.309300 -0.303826 -0.291718 -0.284347 -0.270156 -0.265985 -0.260349 -0.233260 -0.230212 -0.220155 -0.197960 -0.078966 -0.042563 -0.000626 0.048999 0.074016 0.078200 0.089740 0.096507 0.099561 0.105932 0.116769 0.117315 0.119754 0.122621 0.131442 0.135212 0.139911 0.141669 0.148115 0.159157 0.160739 0.164908 0.172263 0.178453 0.190044 0.193692 0.199430 0.208333 0.211096 0.217251 0.217935 0.229314 0.233088 0.251547 0.262277 0.263457 0.267280 0.276556 0.280756 0.283821 0.287840 0.294588 0.303517 0.307687 0.320913 0.323725 0.328998 0.334153 0.341691 0.347210 0.350605 0.352467 0.363026 0.372950 0.375345 0.384338 0.390000 0.395316 0.395730 0.403870 0.410177 0.414341 0.420278 0.424848 0.434826 0.447311 0.451570 0.456463 0.465374 0.486761 0.490353 0.508179 0.517618 0.525543 0.538515 0.552835 0.560182 0.562959 0.574929 0.609466 0.617904 0.628498 0.645236 0.659533 0.672720 0.684330 0.706399 0.720804 0.731058 0.792011 0.832367 0.843592 0.867824 0.874129 0.903015 0.904122 0.934623 0.940621 0.945057 0.954223 0.977015 0.980979 0.994620 1.007262 1.017558 1.024063 1.051938 1.077076 1.090004 1.104784 1.120050 1.127036 1.132300 1.147205 1.169353 1.176856 1.192653 1.205927 1.236508 1.276627 1.292891 1.332997 1.359793 1.408993 1.454159 1.489690 1.502327 1.508208 1.702303 22.289102 22.455869 22.498056 22.524946 22.551586 22.553360 22.588009 22.627273 22.646715 22.658533 22.667578 22.677901 22.685987 22.692700 22.774983 31.522440 41.563530 29.117388 22.045129 15.956264 15.957999 15.957729 15.953973 15.956184 15.954492 15.955571 15.955840 15.954586 15.956830 15.957408 15.958512 15.959039 15.958257 15.958222 2.370619 2.026294 1.512113 1.360194 1.410304 1.642148 1.615758 1.614844 1.575002 1.424234 1.530029 1.433089 1.465044 1.386050 1.216492 1.100097 1.342321 1.295298 1.152693 0.951782 1.095837 1.376589 1.248716 1.209690 1.120815 1.504967 1.300311 1.574376 1.265991 1.171287 1.225341 1.198836 1.332095 1.274074 1.352556 1.395548 1.422699 1.357988 1.402269 1.318725 1.351764 1.208393 1.336511 1.881451 2.268716 1.726282 1.385029 1.814641 1.609689 1.397270 1.162467 1.288041 1.113886 1.373935 1.353631 1.176506 1.393783 1.269056 1.393181 1.132447 1.164082 1.254690 1.308097 1.230474 1.219314 1.278204 1.404820 1.179259 1.291836 1.280645 1.440201 1.391478 1.403715 1.384073 1.295514 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0.29323 0.51594 0.22735 0.51045 0.21707 0.51590 0.25556 0.51556 0.25367 0.51566 0.25369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.243327 -0.198159 -0.084255 -0.117419 -0.428597 -0.449007 -0.414033 -0.397532 -0.399307 -0.372214 0.055018 0.260832 -0.337274 -0.348558 -0.240599 -0.225505 -0.227659 0.249555 0.239806 0.225927 0.195315 0.208856 0.219503 0.215919 0.204742 0.195956 0.200339 0.193037 0.196190 0.211211 0.192081 0.256709 0.272484 0.228539 0.230775 0.230653 0.00000 -6.64616334e-01 -1.49401606e-01 1.38426729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6893 -0.3797 3.5185 3.9214 -88.7453 -101.2400 -106.9130 -0.1680 7.1472 -0.8908 10.2208 -2.2739 -7.9469 -0.1680 7.1472 -0.8908 81.9425 35.0646 39.9540 5.9515 17.3188 15.8646 -0.2678 -4.6298 10.0454 -7.4651 -5035.2932 -465.0286 -1196.3738 -52.3384 -36.3515 -107.1113 90.6010 -71.0600 111.2131 -997.5558 -1061.1626 -261.4691 -16.1181 -35.1034 -65.4104 0 -711.9751155 3.027E-9 5.595E-5 7.5989085,-1.6905752,-5.9083333,-0.1249075,5.3137485,-0.662252 C01 [X(C15H19N1O1)] -0.6646163 -0.1494016 1.3842673 @ 0.000018141 0.000014045 0.000041246 -0.000000338 0.000366755 0.000083245 0.000080000 -0.000217006 0.000084610 -0.000007741 -0.000125136 -0.000088049 -0.000082203 -0.000012265 -0.000080052 -0.000087391 -0.000001067 0.000031354 0.000096274 -0.000002493 0.000049393 0.000039385 0.000003881 0.000002840 0.000006078 0.000020651 0.000010230 -0.000005438 -0.000018936 0.000000356 -0.000027983 -0.000177204 -0.000023457 -0.000038016 0.000000308 0.000013419 0.000003247 0.000005313 -0.000003527 -0.000025329 0.000032016 0.000044978 0.000020659 0.000040549 -0.000034454 -0.000021506 -0.000007912 -0.000010574 -0.000025428 -0.000011056 -0.000004612 0.000044118 0.000014372 -0.000026698 0.000043368 -0.000008941 -0.000014238 0.000010400 0.000032674 -0.000009163 0.000020150 0.000005947 0.000044274 0.000022653 0.000045819 0.000001292 -0.000018261 -0.000024073 -0.000058088 0.000039424 0.000017345 0.000039364 -0.000012682 -0.000013995 -0.000024296 -0.000016401 -0.000015971 -0.000018027 0.000009220 -0.000016008 -0.000029181 0.000004852 0.000038117 -0.000022474 -0.000004904 0.000016282 -0.000028803 0.000000108 -0.000022867 -0.000011466 -0.000016685 -0.000006712 0.000016475 -0.000058647 0.000016559 0.000003511 0.000019150 -0.000009007 -0.000004878 -0.000011759 0.000001590 -0.000000752 -0.000008499 0.000009469 0.000017525 -0.000008017 0.000008956 0.000008676 210.1665999999999 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275934 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9110.inp" -scrdir="/scratch/" chk=000275934-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 000275934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000384 0.000094 0.092808 0.028642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.397856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.8164478712 208 484 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337792 0.000000 2.974563 1.482934 0.000000 3.552810 1.502345 1.550632 0.000000 3.958480 2.614311 1.531390 2.781427 0.000000 4.887899 2.605048 2.748210 1.523948 3.425220 0.000000 5.093541 3.294411 2.643122 3.257345 1.546500 3.180037 0.000000 6.086823 3.875580 3.471012 2.577176 3.803620 1.549882 3.374403 0.000000 6.265210 4.270411 3.443609 3.668473 2.612634 3.182020 1.558851 2.634462 0.000000 6.218214 4.182526 3.279640 3.099701 3.078967 2.614609 2.657816 1.547890 1.551470 0.000000 1.269373 1.410308 2.554008 2.629188 3.728792 3.822592 4.596231 5.155384 5.660302 5.531586 0.000000 2.431941 2.471203 3.825105 3.350787 5.045950 4.214551 5.668364 5.682421 6.626795 6.395927 1.502153 0.000000 3.703692 2.896072 4.314318 3.435443 5.432478 3.770215 5.687959 5.288165 6.489695 6.255744 2.560620 1.419514 0.000000 2.873553 3.750234 4.972645 4.606334 6.229901 5.561038 6.994399 6.985919 7.982222 7.695667 2.505714 1.419267 2.452203 0.000000 4.874178 4.303728 5.703234 4.715991 6.835431 4.870757 7.014276 6.324689 7.741134 7.447957 3.846862 2.453420 1.411586 2.826963 0.000000 4.277964 4.918150 6.214459 5.624091 7.483481 6.356392 8.108436 7.797052 9.027029 8.689821 3.810328 2.453825 2.829472 1.410053 2.450212 0.000000 5.107038 5.142317 6.523269 5.671181 7.746190 6.067954 8.119767 7.510792 8.923747 8.583054 4.336126 2.834725 2.449666 2.447811 1.414994 1.415810 0.000000 2.760539 2.162167 1.102466 2.231346 2.194833 3.621874 3.568947 4.210177 4.269320 3.930953 2.715909 4.059641 4.816798 4.970686 6.161068 6.280284 6.789862 0.000000 3.702579 2.202375 2.227651 1.102486 3.631657 2.214250 4.280467 3.020077 4.532597 3.666858 2.855774 3.376433 3.576038 4.420301 4.709685 5.375968 5.498788 2.422019 0.000000 3.634367 2.862554 2.122305 3.511898 1.107763 4.278087 2.180082 4.846615 3.517843 4.170414 3.674822 5.065747 5.610088 6.141271 7.011122 7.442298 7.820433 2.567049 4.338954 0.000000 4.618250 3.505470 2.144325 3.400314 1.109439 4.063445 2.178307 4.079226 2.720417 3.022265 4.539501 5.906406 6.366541 7.017560 7.765641 8.306016 8.635333 2.383779 4.055152 1.769816 0.000000 5.266699 3.133935 3.606501 2.145460 4.468884 1.109125 4.241410 2.177122 4.216885 3.546117 4.083819 4.077882 3.359420 5.344720 4.219978 5.920920 5.448450 4.372772 2.445030 5.253684 5.129247 0.000000 4.980514 2.658090 2.981147 2.155703 3.295996 1.102240 2.690296 2.188428 2.952502 2.945646 3.923034 4.326874 3.781710 5.738114 4.898939 6.526931 6.177302 4.019820 3.085785 4.005755 4.111782 1.770140 0.000000 4.881461 2.914786 2.797651 3.048759 2.175419 2.762156 1.104472 3.348935 2.220675 3.134221 4.196743 5.058298 4.893931 6.430182 6.160801 7.438843 7.326606 3.862051 4.146345 2.624019 3.079224 3.687405 1.972288 0.000000 5.671097 4.138584 3.522542 4.314866 2.163852 4.248323 1.108052 4.398220 2.165440 3.543961 5.324054 6.438958 6.498470 7.726340 7.814135 8.860571 8.901989 4.348047 5.341377 2.351124 2.618256 5.281038 3.635230 1.759381 0.000000 6.403153 4.361482 3.921003 2.894894 4.499822 2.184600 4.333873 1.109573 3.559288 2.171340 5.493718 5.933961 5.587759 7.124488 6.528116 7.880200 7.618341 4.433150 2.921998 5.559796 4.631380 2.456835 3.092485 4.373666 5.377776 0.000000 6.974873 4.682775 4.435682 3.505838 4.603829 2.166655 3.844679 1.108869 2.933850 2.182233 5.969324 6.354196 5.747246 7.687295 6.653809 8.383825 7.930564 5.257562 3.990976 5.606107 4.928059 2.501537 2.458443 3.685065 4.748643 1.773972 0.000000 6.996271 4.871070 4.301710 4.276619 3.538646 3.425396 2.188671 2.840976 1.109891 2.185869 6.272194 7.074843 6.729173 8.474358 7.880526 9.412650 9.153197 5.223064 5.172863 4.345805 3.790136 4.313235 2.991457 2.445815 2.580002 3.850529 2.705877 0.000000 6.889179 5.098173 4.069458 4.550248 2.992472 4.230585 2.167571 3.535195 1.109437 2.155579 6.440071 7.527187 7.501355 8.843795 8.786370 9.954938 9.931971 4.725647 5.344969 3.786293 2.731152 5.276164 4.052502 3.075238 2.342679 4.316167 3.828606 1.772174 0.000000 5.668108 3.905991 2.737472 2.849206 2.691340 2.931251 2.860452 2.182498 2.181671 1.107368 5.143119 6.149301 6.244919 7.353708 7.497962 8.440962 8.506152 3.129993 3.250636 3.780891 2.391628 3.880112 3.432571 3.487598 3.754075 2.464668 3.090868 3.096235 2.531543 0.000000 7.274829 5.275955 4.325071 4.120469 4.049763 3.537120 3.562431 2.160057 2.167380 1.108855 6.607217 7.444004 7.259978 8.726152 8.396517 9.689224 9.544139 4.866345 4.548391 5.124665 3.794586 4.329162 3.899158 4.104898 4.289111 2.468765 2.456759 2.548447 2.369106 1.766374 0.000000 4.021998 2.561556 3.897934 2.917542 4.850512 2.911617 4.866325 4.441028 5.586951 5.430471 2.782506 2.178210 1.094060 3.441852 2.178690 3.923134 3.442370 4.611209 3.315857 5.139788 5.815706 2.552436 2.771214 4.004537 5.690344 4.879504 4.803943 5.730841 6.635191 5.564281 6.423179 0.000000 2.526809 4.051264 5.072185 4.990702 6.297896 6.145721 7.257928 7.498191 8.308543 8.037696 2.668198 2.163688 3.433389 1.095061 3.921638 2.191387 3.450396 4.860526 4.760661 6.097826 6.989546 6.070430 6.355473 6.823474 7.934948 7.614136 8.296017 8.910771 9.077117 7.563052 9.068242 4.330584 0.000000 5.836187 4.956371 6.315665 5.195372 7.355884 5.028925 7.322378 6.401442 7.924684 7.642186 4.733393 3.445708 2.176157 3.922594 1.095703 3.442975 2.179559 6.888109 5.252095 7.608061 8.302497 4.242895 4.986706 6.398092 8.116412 6.624090 6.550896 7.916740 9.008734 7.838513 8.527709 2.509622 5.017195 0.000000 4.937374 5.883150 7.118791 6.604753 8.400353 7.406623 9.109279 8.821975 10.051988 9.691249 4.680220 3.445888 3.925067 2.175155 3.443191 1.095600 2.180847 7.074330 6.281855 8.303451 9.182622 6.969711 7.606848 8.472708 9.841410 8.853360 9.435819 10.472702 10.954313 9.384131 10.684134 5.018668 2.529752 4.348356 0.000000 6.179475 6.213995 7.593318 6.675992 8.812755 6.964195 9.127006 8.369794 9.886902 9.520990 5.431973 3.930655 3.442192 3.440645 2.180833 2.181781 1.095931 7.865601 6.468099 8.898668 9.706736 6.248738 7.069725 8.297123 9.907264 8.437105 8.712859 10.056178 10.917169 9.488156 10.449936 4.347751 4.359711 2.510583 2.512646 0.000000 C15H19NO 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 0 210.1665999999999 AuxInfo=1/0/N:9,10,17,15,16,7,8,13,14,5,6,12,3,4,11,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,9.3,12.3,15.3,17.1/rA:36O1NCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s12;s12;s13;s14;s15s16;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0126585 0.2465559 0.2139146 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= 9870 NPrTT= 49869 LenC2= 8939 LenP2D= 29381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.02D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -711.636031597992 -711.603112706521 0.032918891471 -711.822533622214 -0.219420915693 -711.845155102038 -0.022621479824 -711.971836014986 -0.126680912948 -711.973747296185 -0.001911281199 -711.974955573881 -0.001208277696 -711.975075873872 -0.000120299991 -711.975081668839 -0.000005794967 -711.975043296293 0.000038372546 -711.975043454665 -0.000000158371 -711.975043596707 -0.000000142043 -711.975043855603 -0.000000258896 -711.975043923011 -0.000000067407 -711.975043925232 -0.000000002221 -711.975043925333 -0.000000000101 -711.975043925349 -0.000000000016 -711.975043925 17 7.082668682766e+02 -3.996916782266e+03 1.405858422193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812862. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.05D-15 1.00D-09 XBig12= 3.27D+02 9.19D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.05D-15 1.00D-09 XBig12= 1.28D+02 2.31D+00. 108 vectors produced by pass 2 Test12= 9.05D-15 1.00D-09 XBig12= 3.82D-01 6.12D-02. 108 vectors produced by pass 3 Test12= 9.05D-15 1.00D-09 XBig12= 1.10D-04 8.97D-04. 63 vectors produced by pass 4 Test12= 9.05D-15 1.00D-09 XBig12= 1.45D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 9.05D-15 1.00D-09 XBig12= 1.65D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 9.05D-15 1.00D-09 XBig12= 5.50D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.938 7.193 167.864 5.365 -10.036 109.744 347.561 9.321 343.083 15.931 -39.982 191.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492S 2018-03-19T20:35:08.000+01:00 -18.73627 -14.01785 -9.99770 -9.95070 -9.94254 -9.92007 -9.91523 -9.91339 -9.91301 -9.91173 -9.90925 -9.90223 -9.89883 -9.89849 -9.89265 -9.89202 -9.89157 -0.94807 -0.88723 -0.78248 -0.73700 -0.70604 -0.70116 -0.68048 -0.66900 -0.62833 -0.62136 -0.56427 -0.55108 -0.53835 -0.52529 -0.50184 -0.48235 -0.47100 -0.43860 -0.42365 -0.41706 -0.40928 -0.40532 -0.39434 -0.37977 -0.37891 -0.37508 -0.36706 -0.35761 -0.35069 -0.33211 -0.32749 -0.32148 -0.31941 -0.31174 -0.30930 -0.30383 -0.29172 -0.28434 -0.27016 -0.26598 -0.26035 -0.23325 -0.23021 -0.22015 -0.19795 -0.07896 -0.04256 -0.00062 0.04900 0.07401 0.07820 0.08974 0.09651 0.09956 0.10593 0.11676 0.11732 0.11975 0.12262 0.13145 0.13521 0.13991 0.14166 0.14812 0.15916 0.16074 0.16491 0.17227 0.17846 0.19004 0.19369 0.19945 0.20833 0.21110 0.21725 0.21796 0.22932 0.23309 0.25156 0.26229 0.26348 0.26727 0.27656 0.28076 0.28382 0.28787 0.29459 0.30352 0.30768 0.32092 0.32372 0.32902 0.33416 0.34170 0.34722 0.35059 0.35246 0.36304 0.37295 0.37533 0.38433 0.39001 0.39531 0.39573 0.40387 0.41019 0.41431 0.42028 0.42483 0.43482 0.44731 0.45157 0.45646 0.46537 0.48674 0.49034 0.50818 0.51760 0.52555 0.53851 0.55284 0.56018 0.56297 0.57492 0.60947 0.61788 0.62848 0.64521 0.65955 0.67283 0.68431 0.70641 0.72082 0.73104 0.79203 0.83239 0.84360 0.86782 0.87413 0.90301 0.90413 0.93463 0.94064 0.94511 0.95425 0.97704 0.98099 0.99461 1.00726 1.01759 1.02407 1.05194 1.07707 1.09000 1.10480 1.12005 1.12704 1.13229 1.14720 1.16935 1.17685 1.19267 1.20597 1.23651 1.27663 1.29290 1.33301 1.35981 1.40900 1.45418 1.48969 1.50233 1.50821 1.70234 22.28910 22.45588 22.49806 22.52495 22.55158 22.55336 22.58801 22.62728 22.64672 22.65853 22.66758 22.67790 22.68599 22.69269 22.77498 31.52245 41.56353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.243392 -0.198342 -0.084126 -0.117100 -0.428593 -0.449072 -0.414436 -0.397617 -0.399037 -0.372245 0.055116 0.260839 -0.337290 -0.348558 -0.240627 -0.225529 -0.227641 0.249508 0.239733 0.225948 0.195308 0.208845 0.219525 0.216025 0.204821 0.195981 0.200354 0.192991 0.196164 0.211204 0.192052 0.256714 0.272504 0.228545 0.230788 0.230639 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.243392 -0.198342 0.165382 0.122634 -0.007336 -0.020702 0.006410 -0.001283 -0.009881 0.031011 0.055116 0.260839 -0.080576 -0.076055 -0.012082 0.005259 0.002998 0.00000 5.98744626e-01 -1.39470204e+00 -2.77840300e-01 2.25938209e+02 7.19270735e+00 1.67864151e+02 5.36512049e+00 -1.00363198e+01 1.09744101e+02 -12.2131 -2.7586 0.0003 0.0007 0.0008 4.9560 35.2841 40.5400 52.2154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.0831 40.4439 52.1958 79.7776 121.9586 152.5326 177.3377 197.1714 222.0877 254.9033 276.7045 295.4532 328.9678 345.2459 386.6799 405.4138 433.8534 465.6121 495.3350 505.7131 610.0102 614.7937 626.2638 679.2101 687.1773 705.4271 752.3738 758.5910 782.6267 796.9255 804.3849 821.9162 849.2169 861.9174 905.3309 917.4271 946.7853 969.4957 988.8594 991.0408 992.6587 1005.6699 1007.0355 1024.6746 1028.7949 1055.5703 1079.2372 1081.8864 1104.2172 1119.0276 1144.2876 1149.1913 1162.2606 1172.3691 1173.8864 1180.9025 1213.2003 1242.2131 1250.2207 1274.5816 1276.7836 1311.6397 1315.0155 1320.8133 1337.9277 1346.0184 1353.9945 1356.0317 1362.1783 1382.1750 1386.6185 1421.7071 1434.9294 1457.1363 1462.1427 1467.2456 1469.9251 1474.7461 1477.8351 1506.5512 1554.5186 1595.3835 1609.8494 2956.7059 2961.6204 2972.8932 2977.3792 2985.6675 2994.2220 3008.6333 3011.3753 3027.6718 3034.7957 3043.4113 3054.3114 3056.5619 3077.4247 3126.6767 3138.7133 3152.4763 3163.9131 3172.4358 3.6697 3.6695 4.0712 4.5244 3.1689 4.0555 3.7295 3.8598 3.0835 3.7336 2.6342 2.4943 2.6959 3.3811 2.6509 2.8337 2.9847 2.9286 3.5841 2.2957 3.1388 6.0496 3.1197 5.2652 4.7734 1.5110 2.3927 2.4932 1.9325 2.2769 1.9869 2.1223 2.4276 1.2585 2.5357 2.2542 1.4742 2.3191 1.9626 2.6380 1.7279 1.4396 1.9795 2.1650 1.9636 1.3629 1.5560 1.5339 2.0710 2.3527 2.3165 1.6376 1.4800 1.0699 1.3473 1.1250 1.3163 1.4207 1.8104 1.1880 1.1878 1.3504 1.5304 1.6300 1.3961 1.3731 1.6896 1.4004 1.4091 1.4265 8.2284 2.4396 2.2505 1.0846 1.1043 1.0858 1.0927 1.0948 2.2586 1.0818 10.0189 6.8614 6.0760 1.0603 1.0604 1.0616 1.0639 1.0674 1.0676 1.0983 1.1005 1.0976 1.0997 1.0859 1.0970 1.0886 1.0932 1.0851 1.0890 1.0934 1.0962 1.0987 0.0027 0.0035 0.0065 0.0170 0.0278 0.0556 0.0691 0.0884 0.0896 0.1429 0.1188 0.1283 0.1719 0.2374 0.2335 0.2744 0.3310 0.3741 0.5181 0.3459 0.6882 1.3472 0.7209 1.4311 1.3281 0.4430 0.7980 0.8453 0.6974 0.8520 0.7575 0.8447 1.0315 0.5508 1.2245 1.1178 0.7786 1.2843 1.1307 1.5265 1.0032 0.8578 1.1827 1.3393 1.2245 0.8947 1.0678 1.0578 1.4878 1.7358 1.7871 1.2742 1.1779 0.8664 1.0939 0.9243 1.1415 1.2917 1.6673 1.1371 1.1408 1.3688 1.5593 1.6754 1.4724 1.4658 1.8250 1.5172 1.5405 1.6056 9.3214 2.9053 2.7301 1.3568 1.3909 1.3773 1.3911 1.4029 2.9063 1.4466 14.2647 10.2895 9.2776 5.4612 5.4800 5.5281 5.5565 5.6062 5.6395 5.8574 5.8799 5.9282 5.9676 5.9258 6.0296 5.9920 6.0997 6.2502 6.3207 6.4024 6.4653 6.5148 0.4024 0.0440 1.0397 1.7590 1.4490 2.6764 0.2057 3.1013 6.2859 4.2897 2.0197 0.2111 0.9400 4.1902 5.0164 0.0237 4.3006 1.7300 8.7271 2.0857 3.0986 0.3954 12.1431 4.4785 3.5169 86.4721 3.9226 8.2090 9.5856 11.2175 8.8630 18.2418 4.5093 1.4945 7.6439 2.7861 4.3241 10.4944 1.0205 0.1792 9.1035 3.1037 5.6064 9.0865 1.8691 13.5781 19.6275 0.5632 3.7591 38.2896 2.1743 1.6515 1.3667 0.4016 18.2872 29.1462 2.5573 36.2303 103.6246 1.5150 25.6904 30.6254 128.1319 117.1148 4.6534 2.8933 17.7890 3.9483 0.1370 20.1342 1.7407 153.9839 19.5383 8.4335 13.2683 16.3501 9.2975 13.2634 6.7728 20.4459 181.0457 28.3398 8.9657 32.1050 21.8092 25.5111 61.1092 55.1773 45.2842 25.2487 19.9703 38.0700 79.6078 2.2631 68.9453 12.2833 51.9373 0.0317 11.9825 18.1758 25.4882 11.3193 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 0.10 -0.01 0.02 0.10 -0.02 -0.01 0.05 -0.04 -0.02 0.12 0.02 0.01 -0.01 -0.02 0.01 0.15 0.14 0.03 -0.08 -0.07 -0.04 0.08 0.09 0.05 -0.18 -0.07 -0.03 -0.11 -0.01 0.02 0.09 -0.01 0.01 0.03 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