Gaussian 09 GINC-KIMIK2023 CBGUSER 000208745 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 194.16719999999992 0 1 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3032.inp" -scrdir="/scratch/" chk=000208745.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208745 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 3 8 26 3 4 6 7 5 17 8 18 19 9 20 21 11 22 23 10 12 24 25 10 27 28 13 14 29 30 15 31 16 32 33 34 35 16 36 37 1.5027 1.4989 1.0242 1.5714 1.5565 1.5513 1.5185 1.5388 1.1217 1.536 1.1 1.1043 1.5301 1.1061 1.1078 1.5344 1.1061 1.1088 1.4076 1.4051 1.1046 1.1121 1.5026 1.1108 1.108 1.4031 1.5268 1.1088 1.1087 1.396 1.0891 1.3956 1.0882 1.096 1.0958 1.0957 1.3981 1.0878 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 3 3 8 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 8 8 18 3 3 3 9 9 20 2 2 2 11 11 22 2 2 10 1 1 1 4 4 24 5 5 5 10 10 27 7 7 9 6 6 6 14 14 29 7 7 15 10 10 16 11 11 11 33 33 34 12 12 16 13 13 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 8 26 26 4 6 7 6 7 7 2 5 17 5 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 10 12 12 4 24 25 24 25 25 10 27 28 27 28 28 9 13 13 14 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 16 36 36 15 37 37 108.4902 110.6931 109.8733 103.3863 109.2084 115.0318 109.6045 110.2801 109.1405 107.4498 111.8475 105.8433 113.1785 109.5741 108.6801 105.189 112.2298 110.2639 111.9104 111.0312 106.3051 110.1804 110.004 110.525 110.2434 109.5041 106.3146 113.2881 109.626 108.8343 109.3769 109.7226 105.7138 122.2754 118.9534 118.7578 107.4997 112.0897 106.961 112.2981 110.9444 106.9511 110.1974 110.4995 109.8875 109.3502 111.1769 105.6423 120.2979 120.1215 119.5803 111.5986 109.8256 109.8306 109.7443 109.8356 105.844 120.96 119.7709 119.2684 120.4502 119.8649 119.6849 111.6338 111.6302 111.1247 107.4181 107.4225 107.3832 119.9473 119.9777 120.0749 119.7609 120.0861 120.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 8 8 8 26 26 26 3 3 3 26 26 26 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 12 12 2 2 10 10 5 5 27 27 28 28 7 7 9 9 6 6 6 29 29 29 30 30 30 7 7 31 31 10 10 32 32 12 12 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 3 3 3 3 3 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 5 17 2 5 17 4 24 25 4 24 25 1 5 17 1 5 17 1 5 17 8 18 19 8 18 19 8 18 19 11 22 23 11 22 23 11 22 23 10 12 10 12 10 12 9 20 21 9 20 21 9 20 21 1 24 25 1 24 25 1 24 25 10 27 28 10 27 28 10 27 28 14 29 30 14 29 30 14 29 30 9 13 9 13 15 31 15 31 7 13 7 13 7 13 16 32 16 32 33 34 35 33 34 35 33 34 35 16 36 16 36 15 37 15 37 13 37 13 37 -6.7478 118.0399 -123.7651 -127.377 -2.5893 115.6057 -11.4209 -135.2913 107.7892 109.7149 -14.1555 -131.075 21.707 -102.2746 136.2578 -94.9176 141.1009 19.6333 141.9957 18.0142 -103.4535 -28.1504 -150.0659 91.6271 88.194 -33.7215 -152.0284 -151.6286 86.4559 -31.8511 -69.0497 168.4724 53.2941 178.3474 55.8695 -59.3087 57.4776 -65.0002 179.8215 10.1364 -171.2096 126.5572 -54.7889 -112.9865 65.6675 -174.5312 63.7258 -53.3717 -52.9905 -174.7336 68.169 68.9788 -52.7643 -169.8617 25.0846 148.828 -91.5434 147.2072 -89.0494 30.5792 -94.1824 29.561 149.1896 60.4689 -60.4924 -176.6834 -177.9302 61.1085 -55.0825 -61.2983 177.7404 61.5494 177.2518 55.3166 -60.6937 -60.1321 177.9327 61.9225 55.4033 -66.5319 177.4579 -2.0736 178.1186 179.2698 -0.5379 -178.3834 1.2923 0.3185 179.9942 -33.5283 146.2805 88.1182 -92.073 -155.617 24.1918 0.315 -179.7653 -179.4941 0.4255 -60.2653 59.9793 179.8309 61.7168 -178.0386 -58.187 177.6831 -62.0724 57.7792 0.1298 179.986 -179.5474 0.3088 0.1389 -179.9649 -179.7809 0.1153 -0.3603 179.7435 179.7836 -0.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 9118 LenP2D= 30651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.94D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00302 0.00404 0.00414 0.00512 0.00748 0.00915 0.01150 0.01358 0.01612 0.02076 0.02084 0.02096 0.02124 0.02127 0.02134 0.02522 0.02863 0.03479 0.03600 0.03660 0.03708 0.04357 0.04451 0.04686 0.04824 0.04928 0.05079 0.05221 0.05491 0.05543 0.05557 0.05860 0.05928 0.06283 0.07094 0.07262 0.07491 0.07803 0.08173 0.08263 0.08470 0.08913 0.09177 0.10016 0.10620 0.11107 0.11873 0.12125 0.12536 0.14738 0.15863 0.15995 0.15999 0.16002 0.16003 0.16015 0.16051 0.17628 0.18678 0.21404 0.21957 0.22000 0.22587 0.23652 0.24316 0.24577 0.26002 0.27288 0.27547 0.28561 0.28792 0.29487 0.30083 0.30625 0.31368 0.31526 0.32157 0.32236 0.32513 0.32593 0.32775 0.32814 0.32877 0.32894 0.32990 0.33032 0.33112 0.33320 0.33810 0.34005 0.34137 0.34402 0.34746 0.34965 0.35060 0.35075 0.35976 0.39881 0.41411 0.43679 0.44180 0.45729 0.46305 0.48466 RFO step: Lambda=-4.25065729D-07. 1 2 3 0.00179294 0.00000210 0.00000000 0.00001105 0.00001096 0.00001096 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 R39 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 A70 A71 A72 A73 A74 A75 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.80233 2.81580 1.93535 2.95989 2.97060 2.96186 2.90433 2.92731 2.09628 2.93298 2.08657 2.08834 2.91407 2.09445 2.09372 2.92150 2.09622 2.09275 2.69358 2.68375 2.09724 2.09551 2.87977 2.09993 2.09015 2.67959 2.91919 2.09389 2.09207 2.66458 2.07215 2.66520 2.07419 2.09098 2.09163 2.08939 2.67204 2.07091 2.07081 1.94336 2.00856 2.02389 1.76628 1.91277 1.98765 1.90855 1.93528 1.94481 1.80037 2.00740 1.91271 1.95968 1.91559 1.86735 1.83094 1.95018 1.90910 1.96299 1.93227 1.87852 1.90813 1.90955 1.92195 1.92605 1.92222 1.87577 2.02046 1.90097 1.87959 1.89048 1.90394 1.86229 2.13999 2.07668 2.06641 1.82489 1.96643 1.92933 1.93642 1.93777 1.87033 1.93540 1.89764 1.93821 1.91553 1.91855 1.85673 2.10593 2.08568 2.09151 1.95420 1.91887 1.91305 1.90220 1.91341 1.85969 2.12550 2.08094 2.07674 2.12035 2.07377 2.08905 1.93798 1.93763 1.94496 1.87811 1.88244 1.87994 2.08761 2.09567 2.09990 2.08071 2.09990 2.10253 -0.46184 1.67789 -2.50121 -2.81063 -0.67090 1.43319 0.06918 -2.03538 2.15573 2.41049 0.30593 -1.78615 0.64774 -1.52356 2.68507 -1.36650 2.74538 0.67083 2.72502 0.55371 -1.52084 -0.61671 -2.74838 1.45657 1.40066 -0.73101 -2.80924 -2.73121 1.42030 -0.65793 -1.26139 2.88733 0.87404 3.10031 0.96585 -1.04745 0.95466 -1.17981 3.09008 -0.02191 3.13573 1.95638 -1.16916 -2.19652 0.96113 -3.10904 1.06306 -0.99491 -1.05733 3.11477 1.05680 1.04536 -1.06573 -3.12370 0.35303 2.47746 -1.72782 2.47634 -1.68242 0.39549 -1.70457 0.41986 2.49776 1.00817 -1.09935 -3.13646 3.10920 1.00168 -1.03544 -1.10580 3.06987 1.03276 -3.14015 1.02588 -1.01280 -1.00013 -3.11729 1.12722 1.02058 -1.09658 -3.13526 -0.00791 -3.13720 3.11772 -0.01157 3.13907 -0.00459 0.01285 -3.13081 -0.49187 2.63738 1.60503 -1.54891 -2.64180 0.48745 0.00062 3.13650 -3.12877 0.00711 -1.03776 1.05086 -3.13675 1.08898 -3.10559 -1.01001 3.11828 -1.07629 1.01929 -0.00289 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-0.00001 -0.00009 0.00000 -0.00008 2.80293 2.81668 1.93547 2.95905 2.97050 2.96198 2.90420 2.92717 2.09626 2.93280 2.08647 2.08842 2.91418 2.09450 2.09367 2.92153 2.09621 2.09274 2.69361 2.68380 2.09696 2.09572 2.87988 2.09993 2.09020 2.67958 2.91919 2.09386 2.09204 2.66457 2.07212 2.66522 2.07415 2.09094 2.09157 2.08937 2.67204 2.07088 2.07081 1.94253 2.00761 2.02351 1.76613 1.91272 1.98761 1.90830 1.93544 1.94508 1.80068 2.00707 1.91238 1.95989 1.91582 1.86730 1.83029 1.95027 1.90948 1.96281 1.93286 1.87833 1.90836 1.90966 1.92191 1.92598 1.92221 1.87554 2.02049 1.90117 1.87955 1.89055 1.90383 1.86212 2.14000 2.07659 2.06647 1.82506 1.96600 1.92984 1.93659 1.93747 1.87020 1.93553 1.89790 1.93793 1.91554 1.91867 1.85645 2.10607 2.08559 2.09146 1.95433 1.91883 1.91313 1.90211 1.91343 1.85959 2.12550 2.08088 2.07680 2.12038 2.07384 2.08895 1.93790 1.93779 1.94497 1.87812 1.88238 1.87991 2.08754 2.09574 2.09990 2.08077 2.09985 2.10252 -0.46080 1.67921 -2.50044 -2.80719 -0.66718 1.43636 0.06665 -2.03800 2.15320 2.40525 0.30060 -1.79139 0.64878 -1.52244 2.68598 -1.36509 2.74687 0.67211 2.72613 0.55491 -1.51985 -0.61900 -2.75008 1.45480 1.39815 -0.73294 -2.81123 -2.73345 1.41865 -0.65964 -1.26037 2.88808 0.87490 3.10166 0.96692 -1.04627 0.95579 -1.17895 3.09105 -0.02339 3.13456 1.95480 -1.17044 -2.19812 0.95983 -3.10935 1.06262 -0.99511 -1.05731 3.11466 1.05693 1.04574 -1.06548 -3.12321 0.35581 2.47993 -1.72560 2.47870 -1.68037 0.39729 -1.70216 0.42195 2.49961 1.00689 -1.10091 -3.13769 3.10816 1.00036 -1.03642 -1.10718 3.06821 1.03144 -3.14157 1.02451 -1.01406 -1.00120 -3.11831 1.12630 1.01929 -1.09782 -3.13639 -0.00747 -3.13700 3.11786 -0.01167 3.13883 -0.00483 0.01290 -3.13076 -0.49092 2.63857 1.60641 -1.54728 -2.64067 0.48882 0.00073 3.13650 -3.12891 0.00686 -1.03793 1.05076 -3.13678 1.08879 -3.10572 -1.01007 3.11793 -1.07658 1.01907 -0.00288 3.14101 3.14077 0.00148 0.00943 3.14153 -3.12629 0.00581 -0.00832 -3.14040 3.13097 -0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000027 0.009770 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.195115e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 3 8 26 3 4 6 7 5 17 8 18 19 9 20 21 11 22 23 10 12 24 25 10 27 28 13 14 29 30 15 31 16 32 33 34 35 16 36 37 1.4829 1.4901 1.0241 1.5663 1.572 1.5673 1.5369 1.5491 1.1093 1.5521 1.1042 1.1051 1.5421 1.1083 1.1079 1.546 1.1093 1.1074 1.4254 1.4202 1.1098 1.1089 1.5239 1.1112 1.1061 1.418 1.5448 1.108 1.1071 1.41 1.0965 1.4104 1.0976 1.1065 1.1068 1.1057 1.414 1.0959 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A70 A71 A72 A73 A74 A75 3 3 8 3 3 3 4 4 6 1 1 1 2 2 5 2 2 2 8 8 18 3 3 3 9 9 20 2 2 2 11 11 22 2 2 10 1 1 1 4 4 24 5 5 5 10 10 27 7 7 9 6 6 6 14 14 29 7 7 15 10 10 16 11 11 11 33 33 34 12 12 16 13 13 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 8 26 26 4 6 7 6 7 7 2 5 17 5 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 23 22 23 23 10 12 12 4 24 25 24 25 25 10 27 28 27 28 28 9 13 13 14 29 30 29 30 30 15 31 31 16 32 32 33 34 35 34 35 35 16 36 36 15 37 37 111.3465 115.0819 115.9604 101.2004 109.5938 113.8838 109.352 110.8833 111.4292 103.1537 115.0157 109.5904 112.2817 109.7554 106.9914 104.9053 111.7369 109.3832 112.4712 110.7108 107.6312 109.3275 109.4093 110.1197 110.3543 110.1352 107.4739 115.764 108.9174 107.6924 108.3167 109.088 106.7012 122.6123 118.9848 118.3968 104.5584 112.6679 110.5425 110.9485 111.026 107.1619 110.8901 108.7267 111.0512 109.7515 109.9246 106.383 120.6609 119.5009 119.8344 111.9672 109.943 109.6099 108.9878 109.6302 106.5525 121.7822 119.2292 118.9885 121.4872 118.8181 119.6939 111.0378 111.0182 111.438 107.608 107.8561 107.7125 119.6112 120.0732 120.3154 119.2159 120.3155 120.4663 -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|-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 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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 8 26 26 26 3 3 3 26 26 26 4 4 4 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 4 4 4 7 7 7 3 3 4 4 6 6 1 1 1 2 2 2 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 12 12 2 2 10 10 5 5 27 27 28 28 7 7 9 9 6 6 6 29 29 29 30 30 30 7 7 31 31 10 10 32 32 12 12 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 3 3 3 3 3 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 5 17 2 5 17 4 24 25 4 24 25 1 5 17 1 5 17 1 5 17 8 18 19 8 18 19 8 18 19 11 22 23 11 22 23 11 22 23 10 12 10 12 10 12 9 20 21 9 20 21 9 20 21 1 24 25 1 24 25 1 24 25 10 27 28 10 27 28 10 27 28 14 29 30 14 29 30 14 29 30 9 13 9 13 15 31 15 31 7 13 7 13 7 13 16 32 16 32 33 34 35 33 34 35 33 34 35 16 36 16 36 15 37 15 37 13 37 13 -26.4615 96.1361 -143.3087 -161.0372 -38.4396 82.1157 3.9639 -116.6185 123.5141 138.1107 17.5283 -102.3391 37.1129 -87.2935 153.8432 -78.2946 157.2989 38.4357 156.1319 31.7254 -87.1378 -35.3346 -157.4705 83.4555 80.2521 -41.8838 -160.9578 -156.4868 81.3773 -37.6967 -72.2721 165.432 50.0789 177.6348 55.3389 -60.0142 54.6979 -67.5981 177.0488 -1.2554 179.6644 112.0923 -66.9879 -125.8513 55.0685 -178.1349 60.9088 -57.0042 -60.5803 178.4634 60.5504 59.8947 -61.0617 -178.9747 20.2273 141.948 -98.997 141.884 -96.3954 22.6596 -97.6647 24.056 143.111 57.7638 -62.9882 -179.7061 178.1438 57.3919 -59.3261 -63.3575 175.8905 59.1726 -179.9175 58.7786 -58.0294 -57.3034 -178.6073 64.5847 58.4747 -62.8292 -179.6372 -0.4531 -179.7481 178.6322 -0.6627 179.8556 -0.2629 0.7363 -179.3821 -28.1819 151.1107 91.9615 -88.7459 -151.3638 27.9288 0.0353 179.7082 -179.2655 0.4073 -59.4594 60.2096 -179.7226 62.3937 -177.9372 -57.8694 178.6641 -61.6668 58.401 -0.1658 179.9665 179.9524 0.0847 0.543 179.9942 -179.1271 0.3242 -0.476 -179.9264 179.3914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.478693 0.000000 1.502734 1.571446 0.000000 2.447519 1.556523 2.454542 0.000000 2.519351 2.596312 1.538786 3.412249 0.000000 3.312764 1.551265 2.545568 2.539586 3.820335 0.000000 3.762531 1.518511 2.606659 2.523318 2.853521 2.501409 0.000000 1.498872 2.456567 2.435876 1.535962 3.532087 3.216184 3.757423 0.000000 3.858949 2.976888 2.516677 4.155327 1.530124 3.986124 2.524500 4.697725 0.000000 4.294435 2.563162 2.953310 3.675858 2.487313 3.556367 1.407561 4.675400 1.502610 0.000000 4.246787 2.577417 3.138179 3.930820 4.112970 1.534440 2.987260 4.548506 3.834847 3.563281 0.000000 4.869514 2.519124 3.898640 3.011833 4.217833 3.082906 1.405100 4.494130 3.804115 2.420449 3.646641 0.000000 5.668232 3.844144 4.354350 4.820192 3.726112 4.702523 2.435618 5.957743 2.511604 1.403128 4.549463 2.787788 0.000000 5.370094 3.928037 4.479905 5.070106 5.568888 2.531908 4.411519 5.566167 5.312764 5.041576 1.526839 4.815194 5.905339 0.000000 6.111310 3.814322 5.040849 4.333251 5.045625 4.356229 2.437508 5.812833 4.303196 2.800715 4.617126 1.396037 2.416525 5.715796 0.000000 6.449162 4.334488 5.225969 5.089131 4.849553 5.029967 2.816824 6.440915 3.799252 2.429274 5.001952 2.419158 1.395626 6.205839 1.398108 0.000000 2.106404 2.215604 1.121747 3.323788 2.175288 2.527140 3.223929 3.179389 2.825252 3.451146 2.672355 4.503196 4.815086 3.854213 5.614876 5.743889 0.000000 3.359205 2.219997 3.395772 1.100035 4.453296 2.629257 3.021840 2.197779 5.042434 4.351075 4.120150 3.053715 5.362826 5.024359 4.375734 5.376805 4.103093 0.000000 2.999886 2.198362 2.966991 1.104273 3.452632 3.454222 2.583222 2.189976 4.145798 3.559796 4.716527 2.931166 4.530494 5.965112 4.053295 4.736977 3.998142 1.763966 0.000000 2.806218 3.547857 2.180802 4.304296 1.106124 4.610140 3.934165 4.094889 2.176243 3.450176 4.765801 5.313006 4.591712 6.124483 6.112590 5.813932 2.460718 5.363702 4.391282 0.000000 2.734493 2.920491 2.188722 3.280869 1.107816 4.371463 3.026467 3.449288 2.168049 2.741388 4.914590 4.219623 3.814774 6.397014 4.980879 4.817060 3.099061 4.352759 2.988592 1.771783 0.000000 4.141535 2.186900 3.502845 2.738502 4.701447 1.106104 2.782057 3.681744 4.765276 4.027129 2.168918 2.823028 4.974024 2.774413 4.063574 4.992163 3.620904 2.389186 3.580072 5.582541 5.102048 0.000000 3.020868 2.178624 2.707103 2.755460 4.190698 1.108790 3.458957 2.907771 4.658626 4.473161 2.175370 4.090643 5.708248 2.743399 5.412905 6.103322 2.528228 2.807261 3.821445 4.808570 4.757566 1.765559 0.000000 2.170742 3.392859 3.296719 2.206112 4.093318 4.282832 4.508040 1.104636 5.363441 5.356336 5.632627 5.149148 6.562836 6.664136 6.390444 7.012440 4.127278 2.765406 2.409014 4.570891 3.742545 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2.756534 4.238330 3.583818 2.176696 3.295813 4.595130 3.353763 3.531097 1.108794 4.270096 4.616762 2.168985 5.204374 5.350080 1.998990 4.666669 4.985362 4.030994 4.542480 3.088542 2.555392 5.662111 4.692495 4.715253 2.692182 4.356183 0.000000 4.874145 2.834270 3.584280 4.246683 4.232072 2.176691 2.636369 5.134722 3.580430 3.026776 1.108701 3.116178 3.748428 2.170086 3.825557 4.098824 3.310794 4.431579 4.832310 4.988152 4.962248 2.517799 3.093897 6.163640 5.315865 5.659333 3.150481 4.537235 1.769152 0.000000 4.977080 2.708372 4.248182 2.798691 4.861312 2.975160 2.163363 4.307514 4.684391 3.410261 3.829874 1.089103 3.876835 4.782612 2.149824 3.401504 4.843967 2.452131 2.866861 5.946295 4.836662 2.381281 3.851906 4.938925 4.683132 5.620573 5.113201 5.520290 4.616351 3.500314 0.000000 6.296948 4.722011 4.966158 5.743702 4.073271 5.591654 3.420568 6.760140 2.711184 2.161831 5.274295 3.875965 1.088179 6.608289 3.401572 2.153162 5.343904 6.369586 5.422869 4.746747 4.184779 5.959438 6.557923 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15945 0.83083 0.84232 0.77652 1.11707 0.97655 0.92454 0.37808 0.12884 0.14174 1.17433 0.81377 0.71879 0.58909 0.86784 0.87419 0.85257 -0.05358 -0.02709 -0.03686 1.17440 0.81397 0.72717 0.60646 0.81306 0.87413 0.88586 0.09533 0.09418 0.11256 1.17429 0.81409 0.72456 0.65049 0.87885 0.91032 0.87824 0.11492 0.20140 0.15122 1.17428 0.81416 0.72318 0.63812 0.87700 0.88211 0.90967 0.12627 0.16296 0.20694 1.17431 0.81405 0.72436 0.66293 0.91103 0.85950 0.88698 0.21485 0.06980 0.15293 1.17434 0.81371 0.74915 0.45062 0.90901 0.81242 0.88531 -0.13115 0.10910 -0.06017 1.17435 0.81422 0.73095 0.63071 0.90219 0.92499 0.79682 0.15543 0.26760 0.10564 1.17421 0.81413 0.71972 0.67648 0.89213 0.90526 0.89548 0.16799 0.18846 0.16320 1.17434 0.81376 0.75373 0.41029 0.92821 0.80897 0.86932 -0.15378 0.11389 -0.04104 1.17426 0.81423 0.72295 0.61155 0.91522 0.87244 0.87997 0.17635 0.07146 0.12680 1.17432 0.81397 0.75138 0.52891 0.93308 0.81310 0.89436 0.03520 0.22820 0.19660 1.17435 0.81397 0.75123 0.54972 0.92881 0.81429 0.89180 0.08723 0.23479 0.20368 1.17422 0.81432 0.72540 0.68197 0.91592 0.88147 0.92251 0.22085 0.14911 0.23013 1.17437 0.81409 0.75179 0.53345 0.92983 0.80835 0.88986 0.04467 0.21138 0.13673 1.17437 0.81411 0.75395 0.52348 0.94253 0.80375 0.87970 0.14576 0.16948 0.03812 0.51633 0.26239 0.51705 0.26271 0.51542 0.25822 0.51511 0.26740 0.51307 0.27002 0.51652 0.28603 0.51480 0.26238 0.51710 0.26523 0.51621 0.27037 0.51180 0.23066 0.51117 0.26065 0.51355 0.26740 0.51570 0.28909 0.51313 0.26330 0.52141 0.24220 0.52098 0.23664 0.51497 0.27023 0.51510 0.27232 0.51543 0.26514 0.52051 0.25110 0.52030 0.25098 -0.8875 -0.6224 -0.3013 1.1251 -102.1398 -94.7269 -93.1206 -0.4440 -2.6424 -2.9078 -5.4774 1.9355 3.5418 -0.4440 -2.6424 -2.9078 -78.1662 -23.6084 -4.1949 3.5102 2.6089 -8.1497 -8.0727 -1.5684 -2.9783 10.8098 -2316.5431 -1462.6593 -916.2175 29.7737 0.6838 -39.8871 -31.3443 22.2212 -39.4651 -626.9303 -521.1358 -382.9857 -25.3270 -3.1617 -9.1485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389463 0.000000 1.482928 1.566308 0.000000 2.406624 1.571973 2.425066 0.000000 2.557625 2.587053 1.549064 3.204747 0.000000 3.049954 1.567349 2.560554 2.561361 3.913889 0.000000 3.761968 1.536908 2.600911 2.560392 2.882447 2.564925 0.000000 1.490057 2.476925 2.455199 1.552067 3.390787 3.144561 3.821890 0.000000 3.879372 3.030885 2.521655 4.034173 1.542060 4.230898 2.563084 4.636095 0.000000 4.319566 2.599063 2.948535 3.624365 2.525098 3.728757 1.425380 4.684322 1.523908 0.000000 4.053676 2.636884 3.241568 3.985441 4.432658 1.545993 3.086723 4.529813 4.340016 3.893673 0.000000 4.900261 2.548400 3.915123 3.167424 4.270437 3.069785 1.420177 4.640105 3.851731 2.444180 3.561753 0.000000 5.726734 3.886969 4.366211 4.793373 3.796814 4.874413 2.456209 5.992981 2.546174 1.417978 4.864715 2.799125 0.000000 5.138666 3.994742 4.607552 5.117710 5.910349 2.561863 4.519733 5.513163 5.869836 5.400130 1.544769 4.717094 6.267865 0.000000 6.178535 3.862765 5.073287 4.466581 5.129753 4.399474 2.472752 5.962373 4.364879 2.841287 4.611291 1.410035 2.436238 5.696615 0.000000 6.530955 4.392843 5.258935 5.150579 4.941867 5.158482 2.856785 6.547152 3.854569 2.467566 5.177566 2.440869 1.410364 6.406446 1.413985 0.000000 2.129029 2.204192 1.109306 3.377150 2.152784 2.634514 3.080584 3.330352 2.715854 3.280281 2.787849 4.368738 4.635621 4.083339 5.463042 5.574987 0.000000 3.309488 2.230675 3.397915 1.104166 4.268048 2.689188 3.011123 2.222193 4.943836 4.278005 4.179414 3.131030 5.289376 5.083671 4.424365 5.365852 4.227491 0.000000 2.986083 2.201238 2.848395 1.105104 3.071158 3.497194 2.638735 2.200756 3.841786 3.422986 4.793915 3.224661 4.448611 6.043770 4.307568 4.831734 3.908252 1.783149 0.000000 2.829643 3.539615 2.183825 4.087044 1.108335 4.711566 3.961766 3.913562 2.189817 3.488519 5.119218 5.363758 4.668027 6.525178 6.197163 5.909453 2.483860 5.179459 3.982861 0.000000 2.811593 2.840976 2.192690 2.928745 1.107947 4.344284 3.051196 3.200701 2.186725 2.804673 5.128185 4.280893 3.937460 6.600117 5.100072 4.963101 3.081697 3.981382 2.452339 1.787010 0.000000 3.875169 2.194174 3.505620 2.742769 4.754407 1.109272 2.862911 3.574213 4.994610 4.208985 2.167597 2.837102 5.169470 2.764871 4.141754 5.157305 3.718476 2.414257 3.652165 5.643087 5.011718 0.000000 2.641520 2.176694 2.682023 2.761969 4.203914 1.107434 3.500437 2.774224 4.828719 4.589902 2.176298 4.102391 5.836271 2.785674 5.466445 6.213281 2.710003 2.912672 3.821905 4.824004 4.635786 1.778470 0.000000 2.174067 3.376243 3.203675 2.207323 3.743073 4.225243 4.535599 1.109810 5.102365 5.251960 5.608781 5.335325 6.498743 6.622503 6.569424 7.083318 4.158324 2.823476 2.379117 4.135323 3.277000 4.590779 3.879928 0.000000 2.146979 3.068117 3.228174 2.207618 4.386171 3.206803 4.499194 1.108894 5.570790 5.524903 4.621597 5.138718 6.823467 5.317606 6.518254 7.260487 3.894016 2.406130 3.054577 4.870105 4.293085 3.475694 2.557645 1.785383 0.000000 1.024145 3.321363 2.129688 3.253625 2.721577 4.045233 4.570677 2.145970 4.186056 4.906530 4.928629 5.785624 6.296230 5.997974 7.003350 7.225895 2.631781 4.194823 3.623541 2.599410 2.936173 4.897314 3.585812 2.386754 2.784238 0.000000 4.164953 3.428868 2.768093 4.681419 2.170967 4.295180 3.095563 5.151746 1.111234 2.168338 4.039064 4.355785 3.055472 5.487040 4.863333 4.335868 2.493174 5.560285 4.697341 2.495370 3.094014 5.166816 4.851862 5.744873 5.977098 4.450861 0.000000 4.732831 4.042174 3.497504 4.860503 2.196958 5.314679 3.424553 5.448687 1.106057 2.166669 5.418548 4.575121 2.669600 6.943090 4.839269 4.058856 3.731125 5.780632 4.464343 2.540843 2.536333 6.032633 5.911021 5.750028 6.452484 4.885223 1.775260 0.000000 3.807274 2.887946 2.921631 4.329981 4.027002 2.187786 3.417973 4.632035 3.951940 3.893516 1.108037 4.221427 4.953436 2.174372 5.220058 5.535378 2.138219 4.761991 5.077674 4.519351 4.897486 3.090531 2.531952 5.669296 4.830383 4.526072 3.437979 5.010633 0.000000 4.727227 2.876630 3.667066 4.295407 4.567526 2.182780 2.730670 5.131947 4.120121 3.402597 1.107074 2.984310 4.116437 2.181968 3.790045 4.291494 3.304922 4.457695 4.924017 5.355733 5.222114 2.527710 3.092343 6.155819 5.360580 5.601507 3.841225 5.120135 1.775473 0.000000 4.993485 2.728036 4.267683 3.045433 4.906199 2.853432 2.177188 4.498572 4.736009 3.438423 3.567765 1.096537 3.895622 4.464667 2.165463 3.429237 4.744300 2.642870 3.319162 5.988362 4.873774 2.247513 3.799052 5.235515 4.781393 5.952558 5.204440 5.536562 4.421629 3.175185 0.000000 6.358828 4.767266 4.975038 5.679896 4.138499 5.800559 3.444845 6.763236 2.729094 2.171608 5.680547 3.896686 1.097615 7.091289 3.431814 2.174299 5.164486 6.270662 5.260198 4.821838 4.311346 6.190186 6.713389 7.196535 7.658328 6.799802 3.132859 2.438343 5.609039 4.940645 4.993179 0.000000 4.939191 4.301306 4.706431 5.252559 6.134347 2.822997 5.134595 5.343246 6.338496 6.050374 2.199516 5.468008 7.061822 1.106501 6.574135 7.300548 4.160147 5.235355 6.267990 6.633912 6.824887 3.122339 2.591580 6.439782 4.985148 5.728724 5.954107 7.432859 2.542249 3.108244 5.143055 7.874420 0.000000 5.693487 4.304450 5.213954 5.237669 6.512907 2.828775 4.711412 5.797898 6.451753 5.751834 2.199528 4.584095 6.504234 1.106845 5.507531 6.408705 4.873678 4.973125 6.157194 7.241065 7.073556 2.574563 3.154089 6.888489 5.516851 6.626534 6.200890 7.513978 3.103129 2.546619 4.124543 7.414990 1.786174 0.000000 5.969437 4.829605 5.308394 6.083908 6.490119 3.528829 5.165502 6.491934 6.262151 5.846143 2.203930 5.362193 6.582681 1.105657 6.162898 6.732042 4.625222 6.110858 6.953816 7.036906 7.277541 3.784877 3.801650 7.597540 6.353424 6.764289 5.715969 7.285096 2.518587 2.531401 5.234925 7.306987 1.788040 1.786684 0.000000 7.065609 4.724995 6.047294 5.176972 6.187274 5.070129 3.460550 6.707947 5.460706 3.937113 5.281709 2.176649 3.433802 6.163561 1.095880 2.182799 6.440242 4.927156 5.042045 7.266490 6.105266 4.601889 6.124398 7.304045 7.161051 7.930688 5.940394 5.913547 6.016541 4.442930 2.490631 4.343314 7.072284 5.790801 6.613575 0.000000 7.609228 5.488647 6.322983 6.207379 5.907306 6.216029 3.952592 7.618266 4.725232 3.457892 6.146038 3.438010 2.179494 7.300856 2.184368 1.095827 6.608062 6.381064 5.828043 6.824552 5.899832 6.165918 7.284077 8.115272 8.337603 8.278280 5.159479 4.751214 6.498789 5.192319 4.337933 2.507233 8.245084 7.258132 7.537706 2.522760 0.000000 0.6627390 0.4681250 0.3685641 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= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 9100 LenP2D= 30478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.726412854958 -637.834211602641 -0.107798747683 -638.046389818323 -0.212178215681 -638.045518857165 0.000870961158 -638.051487015348 -0.005968158184 -638.052046424948 -0.000559409600 -638.052071518126 -0.000025093178 -638.052073304671 -0.000001786546 -638.052248698718 -0.000175394047 -638.052249123529 -0.000000424811 -638.052249030023 0.000000093506 -638.052249197740 -0.000000167717 -638.052249202785 -0.000000005045 -638.052249202925 -0.000000000140 -638.052249202990 -0.000000000065 -638.052249202973 0.000000000017 -638.052249203 16 6.351063379829e+02 -3.781588362094e+03 1.358161790977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49171044e-01 -2.44859805e-01 -1.18526909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 -0.007093620 -0.002048321 -0.008560748 0.006134886 -0.001451496 -0.003678004 0.009251334 0.000092079 0.009025341 -0.001476606 -0.005667086 -0.004096636 0.003754438 -0.002073337 0.003811612 0.003746736 0.000704510 0.000128257 0.004222071 -0.001588255 0.001077372 0.015487360 0.008181520 0.000319065 -0.000082726 -0.004398429 0.009840525 -0.001700396 -0.003234045 0.006777730 -0.002750630 0.000028682 0.001868217 0.001828679 0.002585662 -0.004402055 -0.002636192 -0.001059891 0.001449068 -0.000231597 0.002879114 0.003988404 -0.003862849 0.005036841 -0.007878301 -0.011436747 0.000124886 0.001445390 -0.008568381 -0.004592210 -0.004430622 0.000476840 0.003206342 -0.001559986 -0.000761903 -0.002129921 0.001339879 0.002192073 0.000469558 0.000917306 -0.000645030 0.001164642 -0.002531492 -0.002207269 0.001000115 -0.000659932 0.000713796 -0.000364470 0.001281174 0.000354720 -0.001503530 0.000816701 -0.003096092 -0.000608812 -0.004174133 0.000482700 -0.004866965 0.003646910 0.002935278 -0.000897712 0.000029679 -0.001132856 0.001521187 -0.001374322 0.000540432 0.001695543 -0.000116477 0.001016401 0.000211072 -0.001033401 0.002498688 0.001938341 -0.003689942 -0.001823299 -0.003097958 0.004653852 0.006815998 -0.000618053 -0.000240164 -0.002462778 0.003404940 -0.005631596 -0.001834934 0.003403046 0.005693353 -0.003003001 0.002476865 -0.004092543 -0.005645521 0.000075548 0.000040520 0.015487360 0.003994185 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -638.059243701599 -638.059377117948 -0.000133416349 -638.059376969457 0.000000148490 -638.059436513164 -0.000059543706 -638.059436839417 -0.000000326253 -638.059436958561 -0.000000119144 -638.059437048040 -0.000000089479 -638.059437056210 -0.000000008170 -638.059437056572 -0.000000000362 -638.059437056600 -0.000000000028 -638.059437056592 0.000000000008 -638.059437057 11 6.345734902957e+02 -3.759577329154e+03 1.347573856558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.966654 -9.917354 -9.912578 -9.909718 -9.905186 -9.903608 -9.897921 -9.897459 -9.895690 -9.895442 -9.894418 -9.888482 -9.888287 -9.880630 -9.879477 -9.873589 -0.826927 -0.775499 -0.723431 -0.714947 -0.681966 -0.666351 -0.650016 -0.635096 -0.595455 -0.554033 -0.542115 -0.534693 -0.516645 -0.507182 -0.474858 -0.456089 -0.433986 -0.416136 -0.405564 -0.398530 -0.391796 -0.379458 -0.372598 -0.362109 -0.353852 -0.350122 -0.346635 -0.331773 -0.327615 -0.320675 -0.310304 -0.309435 -0.305319 -0.299043 -0.292527 -0.289888 -0.277354 -0.266246 -0.258361 -0.253622 -0.213096 -0.205305 -0.153635 -0.031977 -0.026896 0.069722 0.082805 0.087530 0.093495 0.098991 0.108126 0.108366 0.115415 0.124482 0.127202 0.129341 0.134627 0.143511 0.144788 0.154571 0.159930 0.164714 0.170667 0.173449 0.181973 0.183353 0.184325 0.189865 0.197241 0.199811 0.209858 0.214536 0.223062 0.228604 0.236133 0.239023 0.242848 0.249770 0.251911 0.264155 0.269809 0.279171 0.282996 0.287505 0.297535 0.303417 0.311082 0.320034 0.326369 0.329908 0.339506 0.348969 0.361150 0.371729 0.376372 0.376925 0.384936 0.387369 0.397705 0.405733 0.414174 0.421664 0.424909 0.434685 0.440036 0.444028 0.452823 0.466404 0.472862 0.480456 0.486212 0.495148 0.511789 0.524693 0.527775 0.541597 0.547312 0.566946 0.583205 0.602690 0.609270 0.632629 0.644707 0.669455 0.681724 0.700747 0.728480 0.732250 0.756447 0.786569 0.796045 0.819906 0.847575 0.859965 0.890298 0.909235 0.927587 0.934619 0.960669 0.971723 0.979666 0.997000 1.014650 1.020548 1.034342 1.054475 1.066505 1.077495 1.093636 1.109292 1.112279 1.130732 1.147666 1.165130 1.175656 1.191993 1.197896 1.231061 1.245571 1.251639 1.260687 1.304755 1.315656 1.347341 1.366302 1.446417 1.468772 1.482190 1.514303 1.617974 22.350072 22.528464 22.563537 22.572263 22.592135 22.600139 22.642809 22.667283 22.679176 22.693154 22.699792 22.713043 22.733337 22.767857 22.807989 31.543375 22.048665 15.958593 15.959507 15.957934 15.954207 15.953711 15.955496 15.955791 15.954346 15.956614 15.954033 15.956596 15.956728 15.956982 15.958289 15.957672 1.587192 1.492358 1.491807 1.387494 1.417721 1.540907 1.638450 1.505768 1.421647 1.438412 1.428557 1.408601 1.381629 1.324417 1.284931 1.079528 1.161104 1.161875 1.070924 0.944341 1.205911 1.163025 1.156494 1.161329 1.304525 1.103374 1.243306 1.297997 1.101626 1.273032 1.171818 1.231559 1.211182 1.310587 1.241447 1.165684 1.203216 1.364794 1.332771 1.372961 1.168923 1.241075 1.697282 1.367919 1.446159 1.150800 1.080346 1.176589 1.445724 1.081658 1.187957 1.287816 1.196188 1.140926 1.177126 1.193759 1.294485 1.143984 1.086521 1.209744 1.088157 1.391347 1.323836 1.184562 1.014914 1.218480 1.273835 0.999434 1.352165 1.237429 1.289384 1.384233 1.251458 1.288237 1.393674 1.241623 1.326633 1.368842 1.252660 1.465678 1.418897 1.265797 1.550272 1.326941 1.599076 1.668271 1.402574 1.521461 1.463015 1.557259 1.423492 1.967875 1.812485 1.839071 1.868500 2.011467 1.843338 1.676148 2.179912 1.900536 1.904766 2.198995 2.157179 2.247990 2.265477 2.140066 2.031941 2.023841 2.029849 1.827214 2.173514 2.191962 2.089735 1.980763 1.922357 2.315246 1.831339 1.709396 1.923689 2.039735 2.010439 2.660832 2.752755 2.065245 2.018258 2.513066 2.132789 2.185593 2.260697 2.434380 2.349682 1.952928 2.564223 2.573047 3.072945 3.038232 2.976718 2.946400 3.049816 3.002213 2.930152 2.972265 2.995546 3.007922 2.929426 2.689018 2.780473 2.718197 2.615157 2.688968 2.623603 2.703338 2.748908 2.784057 2.733662 2.647592 2.691623 2.637208 2.690453 2.725553 2.835519 2.998688 2.969985 2.948171 3.109877 2.917003 3.104823 2.933260 3.040288 3.554172 57.410416 57.413190 57.414490 57.406533 57.406567 57.408387 57.400145 57.391508 57.390742 57.390814 57.383749 57.395124 57.399696 57.398992 57.386808 80.071814 6.345734902957D+02 PT3767.400S Thu Nov 9 17:47:19 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.275950 0.226955 -0.197126 -0.498389 -0.514709 -0.470737 0.287666 -0.502896 -0.597068 0.322304 -0.365254 -0.369117 -0.449851 -0.715901 -0.294516 -0.245273 0.221278 0.220235 0.226358 0.217488 0.216904 0.197444 0.222820 0.217675 0.213419 0.257540 0.228171 0.219048 0.195205 0.223579 0.236389 0.242385 0.214796 0.212584 0.219436 0.228384 0.228721 0.00000 -9.90361 -9.89792 -9.89746 -9.89569 -9.89544 -9.89442 -9.88848 -9.88829 -9.88063 -9.87948 -9.87359 -0.82693 -0.77550 -0.72343 -0.71495 -0.68197 -0.66635 -0.65002 -0.63510 -0.59546 -0.55403 -0.54212 -0.53469 -0.51664 -0.50718 -0.47486 -0.45609 -0.43399 -0.41614 -0.40556 -0.39853 -0.39180 -0.37946 -0.37260 -0.36211 -0.35385 -0.35012 -0.34664 -0.33177 -0.32761 -0.32067 -0.31030 -0.30943 -0.30532 -0.29904 -0.29253 -0.28989 -0.27735 -0.26625 -0.25836 -0.25362 -0.21310 -0.20531 -0.15364 -0.03198 -0.02690 0.06972 0.08280 0.08753 0.09349 0.09899 0.10813 0.10837 0.11542 0.12448 0.12720 0.12934 0.13463 0.14351 0.14479 0.15457 0.15993 0.16471 0.17067 0.17345 0.18197 0.18335 0.18432 0.18986 0.19724 0.19981 0.20986 0.21454 0.22306 0.22860 0.23613 0.23902 0.24285 0.24977 0.25191 0.26415 0.26981 0.27917 0.28300 0.28751 0.29754 0.30342 0.31108 0.32003 0.32637 0.32991 0.33951 0.34897 0.36115 0.37173 0.37637 0.37693 0.38494 0.38737 0.39770 0.40573 0.41417 0.42166 0.42491 0.43468 0.44004 0.44403 0.45282 0.46640 0.47286 0.48046 0.48621 0.49515 0.51179 0.52469 0.52778 0.54160 0.54731 0.56695 0.58321 0.60269 0.60927 0.63263 0.64471 0.66946 0.68172 0.70075 0.72848 0.73225 0.75645 0.78657 0.79605 0.81991 0.84757 0.85996 0.89030 0.90924 0.92759 0.93462 0.96067 0.97172 0.97967 0.99700 1.01465 1.02055 1.03434 1.05448 1.06651 1.07750 1.09364 1.10929 1.11228 1.13073 1.14767 1.16513 1.17566 1.19199 1.19790 1.23106 1.24557 1.25164 1.26069 1.30475 1.31566 1.34734 1.36630 1.44642 1.46877 1.48219 1.51430 1.61797 22.35007 22.52846 22.56354 22.57226 22.59213 22.60014 22.64281 22.66728 22.67918 22.69315 22.69979 22.71304 22.73334 22.76786 22.80799 31.54338 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.15929 0.83108 0.82449 0.75802 1.01889 1.13340 0.90792 0.26518 0.31348 0.11082 1.17437 0.81379 0.71793 0.60677 0.85917 0.86884 0.84618 -0.02920 -0.01494 -0.02782 1.17439 0.81400 0.72699 0.59077 0.79439 0.87969 0.90314 0.05286 0.08676 0.13347 1.17432 0.81411 0.72407 0.65339 0.86448 0.90873 0.87911 0.10859 0.22802 0.16215 1.17430 0.81414 0.72228 0.64347 0.86731 0.88237 0.90869 0.11240 0.15238 0.20445 1.17432 0.81409 0.72265 0.66409 0.91610 0.85230 0.88265 0.21297 0.04826 0.14123 1.17438 0.81374 0.74734 0.48785 0.90163 0.82922 0.85301 -0.12917 0.07639 -0.03635 1.17436 0.81426 0.73081 0.62381 0.89656 0.93462 0.78587 0.14599 0.24903 0.07966 1.17424 0.81416 0.72061 0.67135 0.88570 0.89954 0.89454 0.15863 0.18790 0.17363 1.17439 0.81379 0.75196 0.44819 0.91884 0.82247 0.84001 -0.16086 0.07506 0.02324 1.17429 0.81424 0.72286 0.61964 0.91394 0.85999 0.88231 0.17933 0.07058 0.14027 1.17436 0.81399 0.75091 0.54434 0.92502 0.83397 0.86275 0.04385 0.22442 0.20777 1.17438 0.81399 0.75017 0.56464 0.92039 0.83644 0.85929 0.08127 0.22221 0.20672 1.17426 0.81435 0.72462 0.68876 0.90840 0.87434 0.91537 0.21759 0.15116 0.23017 1.17440 0.81412 0.75197 0.53989 0.92148 0.82907 0.85837 0.03808 0.19072 0.16151 1.17441 0.81414 0.75352 0.53660 0.93603 0.82234 0.84870 0.14184 0.13196 0.08817 0.52076 0.25404 0.51512 0.26244 0.51528 0.25268 0.51443 0.28987 0.51363 0.26781 0.51549 0.30425 0.51282 0.25030 0.51638 0.28164 0.51810 0.26976 0.50628 0.24901 0.51075 0.26779 0.51377 0.26615 0.51554 0.28787 0.51379 0.26470 0.51818 0.25086 0.51691 0.25001 0.51091 0.27754 0.51098 0.28198 0.51142 0.27301 0.51668 0.25935 0.51647 0.25863 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.322568 0.184918 -0.156465 -0.516964 -0.481806 -0.428660 0.281963 -0.434970 -0.580293 0.292914 -0.377457 -0.381383 -0.429497 -0.699028 -0.279617 -0.247697 0.225204 0.222443 0.232030 0.195696 0.218562 0.180260 0.236886 0.201984 0.212140 0.244709 0.221455 0.220085 0.196592 0.221507 0.230958 0.233074 0.211546 0.207038 0.215566 0.223974 0.224898 0.00000 -2.58395455e-02 -4.30402247e-01 -1.46534924e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0657 -1.0940 -0.0372 1.0966 -97.4070 -94.8153 -94.5246 -3.1910 -1.1398 -4.3277 -1.8247 0.7670 1.0577 -3.1910 -1.1398 -4.3277 -50.8057 -21.0272 -6.4416 3.5023 -13.1089 -4.8117 -3.2707 -1.6260 -2.5031 8.3108 -2316.8661 -1653.8668 -796.8764 -70.3995 17.5328 -65.6742 -1.6875 24.5792 -5.3546 -649.2415 -527.9109 -386.7425 -33.7725 8.6013 -19.2720 0 -638.0594371 6.539E-9 5.394E-5 -1.3566361,0.5702502,0.7863859,-2.3724144,-0.8474277,-3.2175647 C01 [X(C15H21N1)] -0.0258395 -0.4304022 -0.0146535 @ 0.000122601 -0.000003748 0.000201465 0.000116860 -0.000090543 0.000136513 -0.000257667 0.000087896 -0.000137677 0.000070541 -0.000140755 0.000054896 -0.000043463 0.000033306 0.000013667 0.000008364 -0.000026620 -0.000017520 0.000038350 0.000001956 0.000006749 -0.000089414 0.000108307 -0.000202255 0.000032061 0.000014374 0.000005198 0.000034860 0.000000438 -0.000008924 0.000019015 0.000015512 -0.000000668 -0.000015237 0.000030596 -0.000028986 -0.000012986 0.000003983 0.000030508 -0.000006530 -0.000015431 -0.000003912 0.000011190 0.000034730 -0.000038547 -0.000024193 -0.000002994 0.000015158 0.000021719 -0.000029936 -0.000013788 0.000003542 -0.000016056 -0.000012542 -0.000053977 0.000021403 -0.000029733 0.000004471 -0.000017983 0.000010476 0.000018259 -0.000013616 -0.000011703 0.000006283 0.000007202 -0.000005146 0.000027010 -0.000013600 -0.000004208 -0.000024417 0.000040609 0.000026776 0.000025291 0.000032042 -0.000079290 -0.000014747 -0.000043712 0.000047689 -0.000042390 -0.000010322 0.000019196 0.000014353 -0.000032225 -0.000002390 -0.000003928 -0.000015339 0.000007941 0.000003787 0.000001277 0.000008780 0.000007213 0.000014486 -0.000000219 -0.000012511 -0.000000933 -0.000003963 0.000018550 -0.000008806 0.000006104 0.000008484 0.000009894 -0.000000962 0.000003220 0.000007231 0.000014864 -0.000001289 0.000010597 -0.000005538 -0.000013277 0.000006778 0.000001992 194.16719999999992 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208745 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6682.inp" -scrdir="/scratch/" chk=000208745-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208745 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 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 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000095 0.045933 0.014738 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1139.3705520691 202 468 202 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.389463 0.000000 1.482928 1.566308 0.000000 2.406625 1.571974 2.425066 0.000000 2.557624 2.587053 1.549064 3.204747 0.000000 3.049955 1.567349 2.560553 2.561361 3.913889 0.000000 3.761967 1.536908 2.600910 2.560392 2.882447 2.564925 0.000000 1.490057 2.476925 2.455198 1.552067 3.390787 3.144561 3.821889 0.000000 3.879371 3.030885 2.521655 4.034173 1.542060 4.230898 2.563084 4.636094 0.000000 4.319565 2.599063 2.948535 3.624365 2.525098 3.728756 1.425379 4.684321 1.523908 0.000000 4.053676 2.636883 3.241568 3.985441 4.432658 1.545992 3.086723 4.529812 4.340016 3.893672 0.000000 4.900261 2.548401 3.915122 3.167425 4.270438 3.069785 1.420178 4.640104 3.851731 2.444179 3.561752 0.000000 5.726734 3.886969 4.366211 4.793372 3.796814 4.874413 2.456209 5.992980 2.546174 1.417979 4.864715 2.799124 0.000000 5.138667 3.994742 4.607552 5.117711 5.910350 2.561864 4.519733 5.513163 5.869836 5.400130 1.544770 4.717095 6.267865 0.000000 6.178536 3.862766 5.073287 4.466581 5.129754 4.399475 2.472753 5.962373 4.364880 2.841287 4.611292 1.410035 2.436238 5.696616 0.000000 6.530955 4.392843 5.258934 5.150578 4.941867 5.158482 2.856785 6.547151 3.854569 2.467566 5.177566 2.440869 1.410364 6.406446 1.413984 0.000000 2.129029 2.204192 1.109306 3.377150 2.152784 2.634515 3.080584 3.330352 2.715853 3.280281 2.787850 4.368738 4.635622 4.083340 5.463043 5.574987 0.000000 3.309488 2.230675 3.397915 1.104166 4.268049 2.689188 3.011123 2.222193 4.943836 4.278005 4.179413 3.131031 5.289376 5.083672 4.424366 5.365852 4.227491 0.000000 2.986083 2.201239 2.848395 1.105103 3.071158 3.497195 2.638734 2.200756 3.841786 3.422986 4.793914 3.224661 4.448611 6.043770 4.307569 4.831734 3.908252 1.783149 0.000000 2.829642 3.539614 2.183825 4.087044 1.108334 4.711565 3.961766 3.913561 2.189816 3.488519 5.119218 5.363758 4.668027 6.525178 6.197164 5.909453 2.483859 5.179458 3.982860 0.000000 2.811592 2.840977 2.192690 2.928745 1.107947 4.344285 3.051196 3.200700 2.186725 2.804673 5.128185 4.280893 3.937460 6.600117 5.100073 4.963102 3.081697 3.981382 2.452339 1.787010 0.000000 3.875170 2.194174 3.505619 2.742770 4.754408 1.109272 2.862911 3.574214 4.994610 4.208984 2.167596 2.837102 5.169470 2.764871 4.141755 5.157305 3.718477 2.414258 3.652166 5.643087 5.011719 0.000000 2.641521 2.176694 2.682023 2.761970 4.203914 1.107434 3.500437 2.774224 4.828719 4.589901 2.176297 4.102391 5.836271 2.785674 5.466446 6.213281 2.710003 2.912672 3.821906 4.824004 4.635786 1.778470 0.000000 2.174067 3.376243 3.203675 2.207323 3.743073 4.225242 4.535598 1.109809 5.102364 5.251959 5.608780 5.335325 6.498743 6.622503 6.569425 7.083317 4.158323 2.823475 2.379117 4.135323 3.277000 4.590779 3.879928 0.000000 2.146979 3.068117 3.228174 2.207618 4.386171 3.206803 4.499194 1.108895 5.570790 5.524903 4.621596 5.138718 6.823467 5.317606 6.518255 7.260487 3.894016 2.406130 3.054577 4.870104 4.293085 3.475695 2.557645 1.785382 0.000000 1.024144 3.321362 2.129688 3.253625 2.721576 4.045232 4.570676 2.145970 4.186055 4.906529 4.928628 5.785623 6.296229 5.997974 7.003350 7.225894 2.631779 4.194823 3.623541 2.599409 2.936173 4.897314 3.585812 2.386754 2.784238 0.000000 4.164953 3.428868 2.768094 4.681419 2.170968 4.295180 3.095563 5.151746 1.111235 2.168338 4.039064 4.355785 3.055472 5.487040 4.863333 4.335868 2.493175 5.560286 4.697341 2.495370 3.094015 5.166816 4.851862 5.744874 5.977098 4.450861 0.000000 4.732831 4.042174 3.497504 4.860503 2.196959 5.314679 3.424553 5.448687 1.106057 2.166670 5.418548 4.575121 2.669600 6.943091 4.839269 4.058855 3.731125 5.780632 4.464343 2.540844 2.536334 6.032633 5.911021 5.750029 6.452484 4.885223 1.775260 0.000000 3.807275 2.887945 2.921631 4.329981 4.027003 2.187786 3.417973 4.632035 3.951941 3.893516 1.108036 4.221427 4.953436 2.174372 5.220058 5.535378 2.138219 4.761991 5.077675 4.519351 4.897487 3.090530 2.531951 5.669296 4.830382 4.526071 3.437980 5.010633 0.000000 4.727227 2.876629 3.667066 4.295408 4.567526 2.182780 2.730670 5.131947 4.120121 3.402596 1.107074 2.984309 4.116436 2.181969 3.790045 4.291494 3.304922 4.457695 4.924017 5.355733 5.222114 2.527710 3.092343 6.155818 5.360580 5.601506 3.841224 5.120135 1.775473 0.000000 4.993485 2.728037 4.267683 3.045434 4.906200 2.853433 2.177188 4.498572 4.736010 3.438423 3.567765 1.096537 3.895621 4.464668 2.165463 3.429236 4.744301 2.642871 3.319163 5.988362 4.873775 2.247514 3.799053 5.235515 4.781394 5.952558 5.204440 5.536562 4.421629 3.175185 0.000000 6.358828 4.767266 4.975038 5.679896 4.138500 5.800559 3.444846 6.763236 2.729094 2.171608 5.680547 3.896686 1.097615 7.091289 3.431814 2.174299 5.164486 6.270662 5.260198 4.821838 4.311346 6.190187 6.713390 7.196535 7.658328 6.799802 3.132858 2.438343 5.609040 4.940644 4.993179 0.000000 4.939191 4.301306 4.706431 5.252560 6.134347 2.822997 5.134594 5.343246 6.338496 6.050373 2.199517 5.468008 7.061822 1.106501 6.574135 7.300548 4.160147 5.235354 6.267990 6.633912 6.824887 3.122338 2.591579 6.439781 4.985148 5.728723 5.954107 7.432859 2.542249 3.108244 5.143055 7.874420 0.000000 5.693488 4.304450 5.213954 5.237670 6.512908 2.828775 4.711412 5.797898 6.451754 5.751833 2.199528 4.584095 6.504234 1.106845 5.507531 6.408704 4.873679 4.973126 6.157194 7.241065 7.073556 2.574563 3.154089 6.888489 5.516852 6.626534 6.200890 7.513978 3.103129 2.546620 4.124543 7.414991 1.786174 0.000000 5.969437 4.829604 5.308393 6.083908 6.490120 3.528828 5.165502 6.491934 6.262151 5.846143 2.203930 5.362193 6.582680 1.105656 6.162898 6.732042 4.625223 6.110858 6.953815 7.036906 7.277542 3.784876 3.801649 7.597539 6.353424 6.764288 5.715969 7.285096 2.518587 2.531401 5.234925 7.306987 1.788040 1.786684 0.000000 7.065609 4.724995 6.047293 5.176972 6.187274 5.070129 3.460551 6.707946 5.460706 3.937113 5.281709 2.176649 3.433802 6.163562 1.095880 2.182799 6.440243 4.927156 5.042045 7.266490 6.105266 4.601890 6.124398 7.304045 7.161051 7.930688 5.940394 5.913546 6.016541 4.442930 2.490631 4.343314 7.072284 5.790801 6.613575 0.000000 7.609228 5.488647 6.322982 6.207379 5.907306 6.216030 3.952592 7.618265 4.725232 3.457892 6.146038 3.438011 2.179494 7.300857 2.184368 1.095827 6.608062 6.381064 5.828043 6.824552 5.899832 6.165919 7.284078 8.115272 8.337603 8.278280 5.159478 4.751214 6.498789 5.192319 4.337933 2.507233 8.245085 7.258132 7.537706 2.522761 0.000000 C15H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:14,11,16,15,13,12,9,5,6,4,8,10,7,3,2,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3/rA:37NCCCCCC3CCC3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s2;s2;s1s4;s5;s7s9;s6;s7;s10;s11;s12;s13s15;s3;s4;s4;s5;s5;s6;s6;s8;s8;s1;s9;s9;s11;s11;s12;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6627390 0.4681250 0.3685641 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47985 LenC2= 9100 LenP2D= 30478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.48D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -637.745783103440 -637.847546222889 -0.101763119448 -638.053723841742 -0.206177618854 -638.053443565939 0.000280275803 -638.059035734587 -0.005592168648 -638.059376044656 -0.000340310070 -638.059402384692 -0.000026340035 -638.059404398136 -0.000002013444 -638.059439962349 -0.000035564213 -638.059440276109 -0.000000313760 -638.059440269982 0.000000006128 -638.059440577572 -0.000000307590 -638.059440580904 -0.000000003332 -638.059440581144 -0.000000000239 -638.059440581216 -0.000000000073 -638.059440581192 0.000000000024 -638.059440581 16 6.345734089457e+02 -3.759577167646e+03 1.347573766050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390114. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.44D-15 1.00D-09 XBig12= 2.57D+02 8.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.44D-15 1.00D-09 XBig12= 4.58D+01 1.24D+00. 111 vectors produced by pass 2 Test12= 8.44D-15 1.00D-09 XBig12= 1.83D-01 4.11D-02. 111 vectors produced by pass 3 Test12= 8.44D-15 1.00D-09 XBig12= 3.80D-05 5.17D-04. 52 vectors produced by pass 4 Test12= 8.44D-15 1.00D-09 XBig12= 7.02D-09 6.96D-06. 3 vectors produced by pass 5 Test12= 8.44D-15 1.00D-09 XBig12= 9.52D-13 5.96D-08. 1 vectors produced by pass 6 Test12= 8.44D-15 1.00D-09 XBig12= 8.28D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.013 6.360 148.001 -3.315 18.111 139.935 314.370 10.783 241.117 -6.430 56.567 258.770 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2882.800S Thu Nov 9 18:05:18 2017 -13.96666 -9.91736 -9.91258 -9.90972 -9.90519 -9.90361 -9.89792 -9.89746 -9.89569 -9.89544 -9.89442 -9.88848 -9.88829 -9.88062 -9.87947 -9.87359 -0.82693 -0.77550 -0.72343 -0.71494 -0.68197 -0.66635 -0.65002 -0.63510 -0.59545 -0.55403 -0.54212 -0.53469 -0.51664 -0.50718 -0.47486 -0.45609 -0.43398 -0.41614 -0.40556 -0.39853 -0.39180 -0.37946 -0.37260 -0.36211 -0.35385 -0.35012 -0.34663 -0.33178 -0.32761 -0.32068 -0.31031 -0.30944 -0.30532 -0.29904 -0.29253 -0.28989 -0.27735 -0.26625 -0.25836 -0.25362 -0.21310 -0.20531 -0.15364 -0.03198 -0.02690 0.06971 0.08280 0.08753 0.09350 0.09899 0.10813 0.10837 0.11542 0.12448 0.12721 0.12933 0.13462 0.14351 0.14478 0.15457 0.15993 0.16471 0.17067 0.17345 0.18197 0.18335 0.18432 0.18987 0.19724 0.19981 0.20986 0.21453 0.22306 0.22861 0.23613 0.23901 0.24285 0.24977 0.25191 0.26415 0.26980 0.27918 0.28299 0.28750 0.29754 0.30340 0.31107 0.32003 0.32637 0.32991 0.33952 0.34897 0.36115 0.37172 0.37637 0.37692 0.38493 0.38738 0.39770 0.40573 0.41415 0.42167 0.42491 0.43468 0.44004 0.44403 0.45282 0.46641 0.47286 0.48046 0.48621 0.49514 0.51180 0.52470 0.52779 0.54161 0.54732 0.56694 0.58319 0.60268 0.60927 0.63263 0.64471 0.66940 0.68173 0.70074 0.72849 0.73224 0.75645 0.78654 0.79604 0.81990 0.84756 0.85998 0.89030 0.90923 0.92759 0.93462 0.96067 0.97172 0.97966 0.99698 1.01465 1.02053 1.03434 1.05447 1.06651 1.07749 1.09364 1.10929 1.11229 1.13073 1.14766 1.16512 1.17566 1.19199 1.19790 1.23106 1.24557 1.25163 1.26070 1.30476 1.31565 1.34733 1.36630 1.44641 1.46875 1.48218 1.51431 1.61799 22.35007 22.52846 22.56354 22.57227 22.59213 22.60014 22.64281 22.66728 22.67918 22.69315 22.69979 22.71304 22.73333 22.76785 22.80799 31.54337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 H H -0.322722 0.183762 -0.155705 -0.516494 -0.482101 -0.428027 0.281628 -0.434943 -0.580328 0.293295 -0.377638 -0.381393 -0.429470 -0.698996 -0.279614 -0.247673 0.225139 0.222403 0.231953 0.195723 0.218608 0.180182 0.236846 0.201963 0.212148 0.244723 0.221487 0.220085 0.196604 0.221510 0.230954 0.233082 0.211548 0.207038 0.215568 0.223964 0.224890 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 N C C C C C C C C C C C C C C C -0.077999 0.183762 0.069435 -0.062137 -0.067770 -0.010999 0.281628 -0.020833 -0.138755 0.293295 0.040476 -0.150439 -0.196388 -0.064842 -0.055650 -0.022783 0.00000 5.13174725e-02 -4.27721087e-01 2.55169148e-02 1.86012986e+02 6.36034385e+00 1.48001104e+02 -3.31503175e+00 1.81114563e+01 1.39935251e+02 -0.0005 -0.0004 -0.0004 8.4660 12.1819 20.2545 58.8788 64.0215 82.1653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.8358 63.9997 82.0549 101.6925 109.6092 155.7008 207.3356 221.0725 233.8239 242.3250 281.0265 301.0891 320.0157 360.7541 375.9834 417.5843 427.0279 468.9448 502.0952 527.4580 568.6125 599.3763 644.4261 690.9741 730.9628 739.9298 752.5105 765.8341 793.7645 830.9355 848.3076 859.8684 877.6717 892.3992 923.9635 933.5003 948.5363 971.4367 983.9223 984.5314 993.1291 1029.4162 1043.3435 1046.6374 1062.1754 1088.8308 1092.0664 1114.1576 1120.8022 1128.5969 1155.9187 1169.4069 1172.0757 1175.4021 1198.2780 1208.1631 1214.2439 1224.3792 1254.5626 1266.8540 1281.4037 1289.2279 1292.2259 1306.9123 1321.2224 1336.1949 1347.4471 1353.7526 1357.9520 1373.1869 1389.3106 1408.8036 1439.0558 1455.9791 1460.9124 1463.0178 1473.0349 1474.1542 1477.5116 1484.5615 1486.4899 1510.7499 1584.7226 1611.8820 2948.3299 2953.2560 2966.0081 2968.8407 2971.5370 2976.7182 2981.2437 2981.9029 3005.3882 3017.8037 3027.6786 3037.6191 3041.0061 3067.7616 3068.6380 3070.8082 3109.6614 3116.6177 3134.7563 3156.6638 3504.1801 3.4962 3.0402 1.9216 2.1210 2.8886 2.7077 2.8490 2.3456 1.3289 2.2715 2.2231 2.7021 2.8580 3.2672 3.5198 2.9554 2.3284 2.9799 3.4122 3.0533 3.6153 2.8085 4.3687 2.7302 1.6143 1.8261 2.1695 1.5433 3.0553 1.5974 1.6201 1.7206 1.4983 1.9305 1.8445 2.7191 1.4955 2.4217 1.8249 1.3306 2.4676 2.5788 2.1640 1.9985 2.4637 2.5964 1.9272 2.2288 2.0843 1.6412 2.4929 1.6575 1.2098 1.2342 1.4097 1.7934 1.6768 1.8362 1.3242 1.2797 1.3644 1.2899 1.2295 1.4030 1.3955 1.5195 1.3877 1.5081 1.3430 6.3880 1.2119 1.4488 2.3546 1.1513 1.0932 1.0796 1.0934 1.0598 1.0432 2.2701 1.0844 1.0827 6.8441 6.3893 1.0577 1.0658 1.0810 1.0507 1.0466 1.0611 1.0978 1.0652 1.0639 1.0972 1.0944 1.1029 1.1016 1.1042 1.1009 1.0998 1.0865 1.0878 1.0929 1.1005 1.0765 0.0071 0.0073 0.0076 0.0129 0.0204 0.0387 0.0722 0.0675 0.0428 0.0786 0.1034 0.1443 0.1724 0.2505 0.2932 0.3036 0.2502 0.3861 0.5068 0.5005 0.6887 0.5945 1.0689 0.7680 0.5082 0.5891 0.7238 0.5333 1.1342 0.6498 0.6869 0.7496 0.6800 0.9058 0.9277 1.3960 0.7927 1.3465 1.0409 0.7599 1.4340 1.6101 1.3879 1.2898 1.6377 1.8136 1.3541 1.6301 1.5427 1.2317 1.9625 1.3355 0.9792 1.0046 1.1926 1.5423 1.4566 1.6218 1.2280 1.2100 1.3199 1.2631 1.2097 1.4119 1.4353 1.5984 1.4845 1.6284 1.4591 7.0970 1.3782 1.6942 2.8729 1.4380 1.3747 1.3615 1.3978 1.3569 1.3417 2.9478 1.4117 1.4559 10.1268 9.7807 5.4173 5.4770 5.6030 5.4566 5.4450 5.5396 5.7486 5.5803 5.6619 5.8873 5.9105 5.9958 6.0024 6.1224 6.1080 6.1105 6.1900 6.2256 6.3278 6.4610 7.7878 0.5240 0.0309 0.0049 1.9251 0.6353 0.3470 2.0491 0.7200 1.2550 9.3145 1.1236 3.0040 10.1852 12.3087 13.1403 2.3435 19.2455 44.6531 31.7816 4.4602 3.0114 2.2180 8.3907 7.1408 18.3770 14.9658 4.6613 52.7476 0.3557 0.8796 1.7341 11.7715 3.1442 2.1866 4.6000 0.8821 1.2755 7.0763 7.6594 0.1161 1.3313 5.9752 4.5937 1.9677 0.3529 1.3727 5.8357 14.1621 3.2195 3.2387 12.8413 4.8345 3.5850 1.9882 0.8910 0.2702 6.4304 1.4163 1.6108 5.2981 9.7239 1.3479 1.1217 2.8710 2.1729 2.1600 1.0048 1.6165 2.2929 1.1034 10.9187 13.6067 3.3326 8.7334 9.5342 7.2877 15.7281 1.0790 11.6914 23.8079 9.7691 1.9968 2.3681 1.4149 128.8483 21.9083 27.0679 8.1984 45.4753 40.3282 32.8289 55.9225 33.2360 1.9664 41.7005 40.4091 29.4713 34.0008 75.5569 56.7973 14.2808 3.4134 33.3076 35.7984 0.0427 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 1 1 -0.01 0.13 -0.08 0.02 0.02 -0.03 0.03 0.04 -0.05 0.03 -0.02 -0.05 -0.02 -0.03 0.04 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